Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307051/Gau-21935.inp" -scrdir="/scratch/10307051/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Jul-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-mp-15-p05-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M005 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.14038 -0.29272 1.98755 6 0.91225 0.64001 1.46211 1 0.08272 1.13129 1.98145 1 1.78605 1.29989 1.52109 6 0.54587 0.37707 -0.00146 6 -0.59732 -0.66354 -0.15679 1 -0.21345 -1.61564 0.24285 1 -0.75364 -0.81904 -1.23231 6 -1.89152 -0.30392 0.50486 1 -1.91269 -0.21915 1.59 6 -3.1937 -0.35304 -0.22645 1 -3.52233 -1.39121 -0.4208 1 -3.12487 0.13223 -1.21105 1 -3.99793 0.13418 0.33715 6 0.22209 1.68064 -0.73919 1 -0.68997 2.11847 -0.32012 1 0.05881 1.49193 -1.80566 1 1.03879 2.40311 -0.63519 8 1.70659 -0.09284 -0.73905 8 2.1759 -1.35164 -0.16444 1 3.06223 -1.08088 0.13437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0966 estimate D2E/DX2 ! ! R4 R(2,5) 1.5315 estimate D2E/DX2 ! ! R5 R(5,6) 1.5537 estimate D2E/DX2 ! ! R6 R(5,15) 1.5324 estimate D2E/DX2 ! ! R7 R(5,19) 1.4533 estimate D2E/DX2 ! ! R8 R(6,7) 1.1016 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.4973 estimate D2E/DX2 ! ! R11 R(9,10) 1.0887 estimate D2E/DX2 ! ! R12 R(9,11) 1.4943 estimate D2E/DX2 ! ! R13 R(11,12) 1.1062 estimate D2E/DX2 ! ! R14 R(11,13) 1.0999 estimate D2E/DX2 ! ! R15 R(11,14) 1.0963 estimate D2E/DX2 ! ! R16 R(15,16) 1.0951 estimate D2E/DX2 ! ! R17 R(15,17) 1.0953 estimate D2E/DX2 ! ! R18 R(15,18) 1.0954 estimate D2E/DX2 ! ! R19 R(19,20) 1.4612 estimate D2E/DX2 ! ! R20 R(20,21) 0.9737 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2111 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7168 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2415 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.948 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.4275 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2034 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.7411 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.3802 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.4548 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.4782 estimate D2E/DX2 ! ! A11 A(6,5,19) 108.6852 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.5057 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.6307 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3116 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.5274 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4142 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.3927 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.1105 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.4223 estimate D2E/DX2 ! ! A20 A(6,9,11) 121.9418 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.2574 estimate D2E/DX2 ! ! A22 A(9,11,12) 112.0699 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.6591 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.9058 estimate D2E/DX2 ! ! A25 A(12,11,13) 105.9857 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.828 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.0625 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.3818 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.713 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.9667 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.5028 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.7206 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.4959 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.6022 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.9904 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.6549 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 179.8438 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -68.1539 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.5153 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.6736 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 171.6759 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.3118 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.4994 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 52.5029 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -63.645 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -177.3488 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 59.4242 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 170.2188 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 56.515 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -66.712 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 59.1587 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -54.5451 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -177.7721 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.0844 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.3982 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.8606 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.7969 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -58.7205 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.2581 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.3553 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 56.8379 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.6998 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 61.4391 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -62.7329 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 179.6677 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -64.4237 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 129.2177 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 56.6341 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -109.7244 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 173.8385 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 7.48 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 71.8442 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -46.8908 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -168.1733 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -94.5359 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 146.7291 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 25.4466 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -117.1337 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.140385 -0.292715 1.987545 2 6 0 0.912252 0.640013 1.462113 3 1 0 0.082720 1.131291 1.981446 4 1 0 1.786048 1.299887 1.521088 5 6 0 0.545871 0.377065 -0.001461 6 6 0 -0.597323 -0.663536 -0.156787 7 1 0 -0.213452 -1.615639 0.242850 8 1 0 -0.753641 -0.819040 -1.232307 9 6 0 -1.891520 -0.303923 0.504862 10 1 0 -1.912693 -0.219150 1.590003 11 6 0 -3.193703 -0.353037 -0.226445 12 1 0 -3.522335 -1.391208 -0.420799 13 1 0 -3.124873 0.132233 -1.211055 14 1 0 -3.997925 0.134179 0.337146 15 6 0 0.222085 1.680635 -0.739187 16 1 0 -0.689974 2.118474 -0.320116 17 1 0 0.058809 1.491933 -1.805655 18 1 0 1.038795 2.403107 -0.635188 19 8 0 1.706588 -0.092835 -0.739053 20 8 0 2.175904 -1.351637 -0.164436 21 1 0 3.062231 -1.080875 0.134373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094580 0.000000 3 H 1.773834 1.095073 0.000000 4 H 1.780686 1.096554 1.772479 0.000000 5 C 2.181329 1.531478 2.171471 2.169745 0.000000 6 C 2.784833 2.568831 2.873309 3.514364 1.553663 7 H 2.574289 2.800317 3.264362 3.759280 2.146422 8 H 3.772506 3.487683 3.851169 4.303610 2.152761 9 C 3.375044 3.109418 2.852676 4.138771 2.580888 10 H 3.079730 2.955475 2.441023 3.999113 2.988773 11 C 4.867208 4.549312 4.220540 5.530276 3.816815 12 H 5.361694 5.228458 5.013003 6.260339 4.455663 13 H 5.348275 4.868475 4.634526 5.739788 3.872650 14 H 5.413713 5.062732 4.511055 6.017885 4.562864 15 C 3.488904 2.530800 2.779037 2.774850 1.532440 16 H 3.806487 2.815904 2.620835 3.192304 2.159018 17 H 4.329335 3.483165 3.804309 3.753326 2.176069 18 H 3.762513 2.742843 3.062412 2.534760 2.179319 19 O 2.791930 2.452176 3.396549 2.655979 1.453311 20 O 2.612401 2.865161 3.892449 3.166000 2.381592 21 H 2.783691 3.057247 4.145219 3.036388 2.911376 6 7 8 9 10 6 C 0.000000 7 H 1.101620 0.000000 8 H 1.097889 1.761381 0.000000 9 C 1.497347 2.145964 2.139596 0.000000 10 H 2.231357 2.579229 3.109454 1.088653 0.000000 11 C 2.615808 3.270519 2.680078 1.494290 2.226746 12 H 3.025707 3.382234 2.941358 2.167624 2.829840 13 H 2.851883 3.693950 2.555017 2.157722 3.072259 14 H 3.527664 4.170490 3.727893 2.158009 2.458187 15 C 2.550639 3.466917 2.728293 3.154910 3.686677 16 H 2.788340 3.806259 3.076546 2.827067 3.257005 17 H 2.792010 3.731957 2.515830 3.516727 4.283120 18 H 3.508568 4.299929 3.735185 4.149033 4.531996 19 O 2.443919 2.640004 2.612164 3.812908 4.305770 20 O 2.857329 2.438155 3.163264 4.253187 4.590992 21 H 3.694764 3.320819 4.061681 5.027978 5.254645 11 12 13 14 15 11 C 0.000000 12 H 1.106152 0.000000 13 H 1.099855 1.761634 0.000000 14 H 1.096261 1.768466 1.777400 0.000000 15 C 4.008283 4.853686 3.717840 4.621526 0.000000 16 H 3.519346 4.511128 3.266138 3.913050 1.095069 17 H 4.059144 4.801554 3.512572 4.784578 1.095272 18 H 5.067291 5.936893 4.777512 5.609101 1.095352 19 O 4.933895 5.397100 4.859677 5.809579 2.312779 20 O 5.462026 5.704140 5.603170 6.369882 3.652728 21 H 6.308458 6.615212 6.446865 7.166818 4.056535 16 17 18 19 20 16 H 0.000000 17 H 1.777655 0.000000 18 H 1.780148 1.777809 0.000000 19 O 3.287690 2.522757 2.585819 0.000000 20 O 4.503239 3.906607 3.951294 1.461172 0.000000 21 H 4.951912 4.404951 4.101786 1.891260 0.973742 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.140385 -0.292715 1.987545 2 6 0 0.912252 0.640013 1.462113 3 1 0 0.082720 1.131291 1.981446 4 1 0 1.786048 1.299887 1.521088 5 6 0 0.545871 0.377065 -0.001461 6 6 0 -0.597323 -0.663536 -0.156787 7 1 0 -0.213452 -1.615639 0.242850 8 1 0 -0.753641 -0.819040 -1.232307 9 6 0 -1.891520 -0.303923 0.504862 10 1 0 -1.912693 -0.219150 1.590003 11 6 0 -3.193703 -0.353037 -0.226445 12 1 0 -3.522335 -1.391208 -0.420799 13 1 0 -3.124873 0.132233 -1.211055 14 1 0 -3.997925 0.134179 0.337146 15 6 0 0.222085 1.680635 -0.739187 16 1 0 -0.689974 2.118474 -0.320116 17 1 0 0.058809 1.491933 -1.805655 18 1 0 1.038795 2.403107 -0.635188 19 8 0 1.706588 -0.092835 -0.739053 20 8 0 2.175904 -1.351637 -0.164436 21 1 0 3.062231 -1.080875 0.134373 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0644081 1.1770352 1.0892119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 406.8022001623 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 406.7892180189 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.793251937 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30663 -19.30604 -10.35274 -10.29362 -10.28233 Alpha occ. eigenvalues -- -10.28148 -10.27874 -10.27714 -1.21185 -1.01729 Alpha occ. eigenvalues -- -0.90009 -0.85473 -0.79173 -0.78801 -0.68708 Alpha occ. eigenvalues -- -0.64466 -0.60326 -0.56893 -0.55089 -0.54153 Alpha occ. eigenvalues -- -0.52340 -0.50015 -0.49377 -0.47342 -0.46957 Alpha occ. eigenvalues -- -0.46073 -0.44549 -0.44051 -0.42726 -0.41433 Alpha occ. eigenvalues -- -0.38981 -0.35027 -0.26513 Alpha virt. eigenvalues -- 0.02911 0.03380 0.03768 0.04012 0.05087 Alpha virt. eigenvalues -- 0.05375 0.05527 0.06120 0.06147 0.07595 Alpha virt. eigenvalues -- 0.07764 0.08090 0.08378 0.09191 0.10550 Alpha virt. eigenvalues -- 0.11362 0.11524 0.12030 0.12240 0.12452 Alpha virt. eigenvalues -- 0.13000 0.13445 0.13979 0.14285 0.14378 Alpha virt. eigenvalues -- 0.14908 0.15083 0.15634 0.15838 0.16214 Alpha virt. eigenvalues -- 0.17072 0.17920 0.18289 0.18542 0.19059 Alpha virt. eigenvalues -- 0.19803 0.20641 0.20890 0.21926 0.22605 Alpha virt. eigenvalues -- 0.22938 0.23186 0.23363 0.24176 0.24317 Alpha virt. eigenvalues -- 0.25104 0.25569 0.26437 0.26629 0.27885 Alpha virt. eigenvalues -- 0.28031 0.28926 0.29165 0.29614 0.30042 Alpha virt. eigenvalues -- 0.30664 0.30828 0.31340 0.32156 0.32535 Alpha virt. eigenvalues -- 0.32923 0.33277 0.33811 0.34203 0.34645 Alpha virt. eigenvalues -- 0.35334 0.35410 0.36074 0.36656 0.37000 Alpha virt. eigenvalues -- 0.37511 0.37531 0.38245 0.38372 0.38971 Alpha virt. eigenvalues -- 0.39680 0.40153 0.40327 0.40837 0.41061 Alpha virt. eigenvalues -- 0.41450 0.41662 0.41837 0.42064 0.43110 Alpha virt. eigenvalues -- 0.43412 0.43749 0.44204 0.45012 0.45357 Alpha virt. eigenvalues -- 0.45988 0.46289 0.46930 0.47235 0.47977 Alpha virt. eigenvalues -- 0.48218 0.49078 0.49240 0.50109 0.50805 Alpha virt. eigenvalues -- 0.51054 0.51574 0.51820 0.52361 0.52844 Alpha virt. eigenvalues -- 0.53234 0.53694 0.54043 0.54402 0.55348 Alpha virt. eigenvalues -- 0.55582 0.55747 0.56376 0.56929 0.57266 Alpha virt. eigenvalues -- 0.58148 0.58888 0.59556 0.59871 0.61105 Alpha virt. eigenvalues -- 0.61503 0.62387 0.63300 0.63581 0.64299 Alpha virt. eigenvalues -- 0.65218 0.65792 0.66558 0.67490 0.68278 Alpha virt. eigenvalues -- 0.68572 0.69305 0.70532 0.70747 0.71844 Alpha virt. eigenvalues -- 0.72303 0.73134 0.73364 0.74760 0.75289 Alpha virt. eigenvalues -- 0.76296 0.76840 0.77223 0.77557 0.77965 Alpha virt. eigenvalues -- 0.78330 0.79125 0.79719 0.80804 0.81272 Alpha virt. eigenvalues -- 0.81441 0.83296 0.83458 0.84036 0.84455 Alpha virt. eigenvalues -- 0.84908 0.85761 0.86542 0.86974 0.87006 Alpha virt. eigenvalues -- 0.87748 0.88130 0.88833 0.89777 0.90037 Alpha virt. eigenvalues -- 0.90271 0.91443 0.92033 0.92318 0.93133 Alpha virt. eigenvalues -- 0.93448 0.93956 0.94440 0.94912 0.95486 Alpha virt. eigenvalues -- 0.96106 0.96568 0.96775 0.97694 0.98289 Alpha virt. eigenvalues -- 0.98945 0.99580 1.00447 1.00894 1.01492 Alpha virt. eigenvalues -- 1.02425 1.02886 1.03747 1.04623 1.04892 Alpha virt. eigenvalues -- 1.05739 1.06667 1.07297 1.07494 1.08331 Alpha virt. eigenvalues -- 1.08983 1.09197 1.10091 1.10645 1.11306 Alpha virt. eigenvalues -- 1.11935 1.12821 1.13792 1.14430 1.15773 Alpha virt. eigenvalues -- 1.16062 1.17081 1.17711 1.18400 1.18801 Alpha virt. eigenvalues -- 1.19418 1.20062 1.20530 1.21490 1.22244 Alpha virt. eigenvalues -- 1.22476 1.22873 1.23910 1.24542 1.25402 Alpha virt. eigenvalues -- 1.25779 1.26052 1.27040 1.28237 1.28527 Alpha virt. eigenvalues -- 1.29559 1.30012 1.31263 1.32054 1.32466 Alpha virt. eigenvalues -- 1.33775 1.35431 1.36609 1.37108 1.37634 Alpha virt. eigenvalues -- 1.38274 1.38595 1.39650 1.40002 1.40615 Alpha virt. eigenvalues -- 1.41680 1.42393 1.43182 1.43416 1.45189 Alpha virt. eigenvalues -- 1.46147 1.47553 1.47709 1.48154 1.48928 Alpha virt. eigenvalues -- 1.49558 1.49741 1.50970 1.50994 1.51989 Alpha virt. eigenvalues -- 1.53580 1.54093 1.54405 1.54594 1.55578 Alpha virt. eigenvalues -- 1.56489 1.57231 1.57410 1.58291 1.59120 Alpha virt. eigenvalues -- 1.59974 1.60979 1.61128 1.61633 1.62200 Alpha virt. eigenvalues -- 1.62896 1.64451 1.64903 1.65778 1.66180 Alpha virt. eigenvalues -- 1.66758 1.67617 1.68243 1.69243 1.69572 Alpha virt. eigenvalues -- 1.69919 1.70274 1.70603 1.72272 1.72926 Alpha virt. eigenvalues -- 1.73437 1.74449 1.74810 1.76628 1.77591 Alpha virt. eigenvalues -- 1.77992 1.79074 1.79260 1.79904 1.80999 Alpha virt. eigenvalues -- 1.82171 1.83672 1.83894 1.84489 1.85628 Alpha virt. eigenvalues -- 1.86288 1.87326 1.87945 1.89601 1.90107 Alpha virt. eigenvalues -- 1.90724 1.91229 1.91800 1.92924 1.94198 Alpha virt. eigenvalues -- 1.94631 1.95366 1.96290 1.97787 1.98549 Alpha virt. eigenvalues -- 1.99713 2.00955 2.01655 2.02279 2.03183 Alpha virt. eigenvalues -- 2.03885 2.05772 2.06161 2.07395 2.08072 Alpha virt. eigenvalues -- 2.09084 2.10296 2.10562 2.11838 2.12965 Alpha virt. eigenvalues -- 2.13774 2.14164 2.14994 2.16482 2.16838 Alpha virt. eigenvalues -- 2.18260 2.19288 2.19837 2.21402 2.23309 Alpha virt. eigenvalues -- 2.24306 2.25443 2.26274 2.26920 2.28110 Alpha virt. eigenvalues -- 2.29599 2.30447 2.32863 2.33932 2.34106 Alpha virt. eigenvalues -- 2.35298 2.36503 2.38141 2.39079 2.40590 Alpha virt. eigenvalues -- 2.41500 2.43751 2.45186 2.48244 2.48664 Alpha virt. eigenvalues -- 2.50436 2.51219 2.53816 2.56037 2.56714 Alpha virt. eigenvalues -- 2.59796 2.62425 2.63476 2.64435 2.71087 Alpha virt. eigenvalues -- 2.71845 2.73535 2.75886 2.76803 2.80058 Alpha virt. eigenvalues -- 2.80869 2.83205 2.87218 2.88538 2.90606 Alpha virt. eigenvalues -- 2.95057 3.00263 3.00984 3.04051 3.05631 Alpha virt. eigenvalues -- 3.07520 3.09233 3.10657 3.13796 3.14847 Alpha virt. eigenvalues -- 3.16731 3.19702 3.20373 3.22926 3.25147 Alpha virt. eigenvalues -- 3.25301 3.28860 3.29355 3.30459 3.31184 Alpha virt. eigenvalues -- 3.33744 3.34066 3.36197 3.39198 3.40241 Alpha virt. eigenvalues -- 3.40934 3.42153 3.43434 3.44076 3.45443 Alpha virt. eigenvalues -- 3.47094 3.47363 3.48339 3.48848 3.50438 Alpha virt. eigenvalues -- 3.50993 3.52782 3.53295 3.53792 3.55738 Alpha virt. eigenvalues -- 3.56520 3.57539 3.57983 3.59747 3.59969 Alpha virt. eigenvalues -- 3.61823 3.62691 3.63550 3.64078 3.65776 Alpha virt. eigenvalues -- 3.67109 3.68445 3.69822 3.70313 3.71374 Alpha virt. eigenvalues -- 3.74152 3.74317 3.74953 3.75606 3.76633 Alpha virt. eigenvalues -- 3.77210 3.77899 3.79828 3.80315 3.80978 Alpha virt. eigenvalues -- 3.82075 3.82925 3.84398 3.85777 3.86790 Alpha virt. eigenvalues -- 3.87926 3.90708 3.90989 3.91923 3.93173 Alpha virt. eigenvalues -- 3.94266 3.95211 3.96117 3.96467 3.97380 Alpha virt. eigenvalues -- 3.99572 4.01059 4.01211 4.03243 4.03434 Alpha virt. eigenvalues -- 4.03721 4.06229 4.07309 4.08345 4.10625 Alpha virt. eigenvalues -- 4.11878 4.13440 4.14114 4.17051 4.17442 Alpha virt. eigenvalues -- 4.18711 4.19963 4.20320 4.22024 4.22850 Alpha virt. eigenvalues -- 4.24107 4.24746 4.26547 4.28043 4.29315 Alpha virt. eigenvalues -- 4.30522 4.32055 4.32972 4.35330 4.37737 Alpha virt. eigenvalues -- 4.38398 4.40120 4.42539 4.43285 4.44649 Alpha virt. eigenvalues -- 4.46030 4.46300 4.47689 4.49524 4.51842 Alpha virt. eigenvalues -- 4.53810 4.55092 4.57113 4.57724 4.58710 Alpha virt. eigenvalues -- 4.59410 4.60815 4.62296 4.62929 4.63693 Alpha virt. eigenvalues -- 4.66204 4.66888 4.67710 4.67780 4.69922 Alpha virt. eigenvalues -- 4.70943 4.73793 4.74998 4.76789 4.78370 Alpha virt. eigenvalues -- 4.78886 4.82541 4.82733 4.85125 4.87419 Alpha virt. eigenvalues -- 4.88318 4.89479 4.89635 4.92174 4.93498 Alpha virt. eigenvalues -- 4.94814 4.96327 4.98014 4.99611 5.00761 Alpha virt. eigenvalues -- 5.02337 5.05634 5.05932 5.06828 5.07901 Alpha virt. eigenvalues -- 5.08377 5.10769 5.11285 5.14085 5.15407 Alpha virt. eigenvalues -- 5.15663 5.18542 5.19371 5.20420 5.21794 Alpha virt. eigenvalues -- 5.24250 5.24932 5.26446 5.27518 5.28302 Alpha virt. eigenvalues -- 5.28698 5.31864 5.33215 5.34167 5.36738 Alpha virt. eigenvalues -- 5.39034 5.41071 5.41435 5.44066 5.44856 Alpha virt. eigenvalues -- 5.46377 5.50541 5.50918 5.52161 5.55434 Alpha virt. eigenvalues -- 5.56792 5.58970 5.63173 5.63587 5.67619 Alpha virt. eigenvalues -- 5.72773 5.77948 5.80864 5.83420 5.85335 Alpha virt. eigenvalues -- 5.86781 5.88015 5.90895 5.91400 5.93539 Alpha virt. eigenvalues -- 5.97223 5.99558 6.02928 6.05188 6.07504 Alpha virt. eigenvalues -- 6.08461 6.11195 6.20342 6.32176 6.33101 Alpha virt. eigenvalues -- 6.36730 6.39893 6.46430 6.52536 6.53376 Alpha virt. eigenvalues -- 6.56356 6.60041 6.65187 6.67399 6.69681 Alpha virt. eigenvalues -- 6.71490 6.72415 6.76788 6.77405 6.83909 Alpha virt. eigenvalues -- 6.89853 6.90883 6.96349 6.98782 7.00803 Alpha virt. eigenvalues -- 7.11177 7.13455 7.20385 7.27063 7.38210 Alpha virt. eigenvalues -- 7.51182 7.56824 7.72815 7.85173 8.16995 Alpha virt. eigenvalues -- 8.37094 15.02915 15.53702 16.07484 16.98949 Alpha virt. eigenvalues -- 17.26151 17.81217 18.51763 19.58374 Beta occ. eigenvalues -- -19.30657 -19.30597 -10.35189 -10.28312 -10.28251 Beta occ. eigenvalues -- -10.28216 -10.27866 -10.27714 -1.21166 -1.01676 Beta occ. eigenvalues -- -0.88989 -0.84518 -0.79132 -0.78577 -0.67200 Beta occ. eigenvalues -- -0.63618 -0.60071 -0.56553 -0.54812 -0.53765 Beta occ. eigenvalues -- -0.51847 -0.49678 -0.48160 -0.47242 -0.46574 Beta occ. eigenvalues -- -0.46019 -0.44108 -0.43797 -0.42283 -0.41187 Beta occ. eigenvalues -- -0.38630 -0.34849 Beta virt. eigenvalues -- 0.02255 0.03086 0.03596 0.03969 0.04223 Beta virt. eigenvalues -- 0.05322 0.05625 0.05744 0.06241 0.06444 Beta virt. eigenvalues -- 0.07868 0.07976 0.08294 0.08535 0.09281 Beta virt. eigenvalues -- 0.10685 0.11478 0.11694 0.12182 0.12376 Beta virt. eigenvalues -- 0.12659 0.13262 0.13544 0.14112 0.14410 Beta virt. eigenvalues -- 0.14493 0.15069 0.15201 0.15753 0.16085 Beta virt. eigenvalues -- 0.16534 0.17151 0.18056 0.18442 0.18655 Beta virt. eigenvalues -- 0.19345 0.19983 0.20717 0.20974 0.22114 Beta virt. eigenvalues -- 0.22792 0.23066 0.23429 0.23518 0.24306 Beta virt. eigenvalues -- 0.24674 0.25206 0.25748 0.26715 0.26780 Beta virt. eigenvalues -- 0.27963 0.28121 0.29065 0.29374 0.29721 Beta virt. eigenvalues -- 0.30386 0.30775 0.31006 0.31489 0.32306 Beta virt. eigenvalues -- 0.32686 0.33208 0.33543 0.34066 0.34333 Beta virt. eigenvalues -- 0.34807 0.35368 0.35574 0.36392 0.36889 Beta virt. eigenvalues -- 0.37132 0.37619 0.37643 0.38358 0.38501 Beta virt. eigenvalues -- 0.39057 0.39873 0.40284 0.40507 0.40943 Beta virt. eigenvalues -- 0.41164 0.41591 0.41903 0.42318 0.42395 Beta virt. eigenvalues -- 0.43249 0.43526 0.43943 0.44298 0.45097 Beta virt. eigenvalues -- 0.45518 0.46015 0.46432 0.47175 0.47326 Beta virt. eigenvalues -- 0.48004 0.48344 0.49156 0.49480 0.50302 Beta virt. eigenvalues -- 0.50877 0.51109 0.51601 0.51945 0.52461 Beta virt. eigenvalues -- 0.53002 0.53380 0.53858 0.54117 0.54510 Beta virt. eigenvalues -- 0.55439 0.55616 0.55918 0.56512 0.56984 Beta virt. eigenvalues -- 0.57383 0.58240 0.59021 0.59764 0.59887 Beta virt. eigenvalues -- 0.61151 0.61641 0.62437 0.63396 0.63669 Beta virt. eigenvalues -- 0.64357 0.65361 0.65772 0.66581 0.67711 Beta virt. eigenvalues -- 0.68335 0.68659 0.69322 0.70542 0.70866 Beta virt. eigenvalues -- 0.71946 0.72387 0.73127 0.73656 0.74809 Beta virt. eigenvalues -- 0.75240 0.76502 0.77040 0.77487 0.77589 Beta virt. eigenvalues -- 0.78044 0.78422 0.79186 0.79784 0.80810 Beta virt. eigenvalues -- 0.81355 0.81459 0.83432 0.83500 0.84104 Beta virt. eigenvalues -- 0.84527 0.85063 0.85834 0.86597 0.87027 Beta virt. eigenvalues -- 0.87124 0.87822 0.88223 0.88828 0.89780 Beta virt. eigenvalues -- 0.90208 0.90344 0.91486 0.92032 0.92327 Beta virt. eigenvalues -- 0.93159 0.93603 0.93992 0.94512 0.95008 Beta virt. eigenvalues -- 0.95772 0.96130 0.96640 0.96954 0.97697 Beta virt. eigenvalues -- 0.98485 0.99055 0.99625 1.00522 1.00959 Beta virt. eigenvalues -- 1.01515 1.02466 1.03022 1.03776 1.04668 Beta virt. eigenvalues -- 1.05034 1.05766 1.06713 1.07279 1.07525 Beta virt. eigenvalues -- 1.08429 1.09029 1.09274 1.10141 1.10744 Beta virt. eigenvalues -- 1.11545 1.11959 1.12808 1.13775 1.14486 Beta virt. eigenvalues -- 1.15893 1.16184 1.17135 1.17855 1.18381 Beta virt. eigenvalues -- 1.18883 1.19481 1.20155 1.20551 1.21505 Beta virt. eigenvalues -- 1.22394 1.22498 1.22939 1.23903 1.24761 Beta virt. eigenvalues -- 1.25562 1.25762 1.26125 1.27004 1.28277 Beta virt. eigenvalues -- 1.28616 1.29568 1.30075 1.31270 1.32133 Beta virt. eigenvalues -- 1.32532 1.33866 1.35444 1.36650 1.37187 Beta virt. eigenvalues -- 1.37650 1.38320 1.38656 1.39782 1.40092 Beta virt. eigenvalues -- 1.40653 1.41806 1.42634 1.43241 1.43483 Beta virt. eigenvalues -- 1.45181 1.46185 1.47560 1.47835 1.48206 Beta virt. eigenvalues -- 1.49014 1.49568 1.49911 1.51051 1.51109 Beta virt. eigenvalues -- 1.52296 1.53631 1.54153 1.54431 1.54868 Beta virt. eigenvalues -- 1.55621 1.56520 1.57319 1.57524 1.58614 Beta virt. eigenvalues -- 1.59213 1.60154 1.61114 1.61234 1.61802 Beta virt. eigenvalues -- 1.62219 1.62971 1.64502 1.65081 1.65956 Beta virt. eigenvalues -- 1.66257 1.66872 1.67759 1.68430 1.69337 Beta virt. eigenvalues -- 1.69661 1.70053 1.70386 1.70667 1.72431 Beta virt. eigenvalues -- 1.72986 1.73486 1.74459 1.74987 1.76675 Beta virt. eigenvalues -- 1.77656 1.78476 1.79287 1.79354 1.80047 Beta virt. eigenvalues -- 1.81199 1.82328 1.83956 1.84151 1.84630 Beta virt. eigenvalues -- 1.85775 1.86473 1.87559 1.88010 1.89853 Beta virt. eigenvalues -- 1.90246 1.91052 1.91336 1.91904 1.93039 Beta virt. eigenvalues -- 1.94329 1.94721 1.95656 1.96413 1.97911 Beta virt. eigenvalues -- 1.98757 1.99998 2.01081 2.01780 2.02318 Beta virt. eigenvalues -- 2.03286 2.04055 2.06018 2.06325 2.07550 Beta virt. eigenvalues -- 2.08257 2.09309 2.10395 2.10772 2.12071 Beta virt. eigenvalues -- 2.13116 2.13877 2.14205 2.15124 2.16772 Beta virt. eigenvalues -- 2.16959 2.18451 2.19452 2.19974 2.21503 Beta virt. eigenvalues -- 2.23429 2.24357 2.25530 2.26336 2.27076 Beta virt. eigenvalues -- 2.28215 2.29795 2.30606 2.33056 2.34057 Beta virt. eigenvalues -- 2.34258 2.35708 2.36651 2.38353 2.39167 Beta virt. eigenvalues -- 2.40665 2.41735 2.43847 2.45342 2.48327 Beta virt. eigenvalues -- 2.48927 2.50522 2.51392 2.54171 2.56153 Beta virt. eigenvalues -- 2.56987 2.59876 2.62637 2.63557 2.64814 Beta virt. eigenvalues -- 2.71158 2.71947 2.73871 2.76071 2.77000 Beta virt. eigenvalues -- 2.80168 2.81037 2.83356 2.87300 2.88860 Beta virt. eigenvalues -- 2.90749 2.95206 3.00586 3.01110 3.04207 Beta virt. eigenvalues -- 3.05847 3.09113 3.09419 3.10813 3.14448 Beta virt. eigenvalues -- 3.15408 3.18008 3.20320 3.20461 3.23547 Beta virt. eigenvalues -- 3.25324 3.25864 3.29338 3.30465 3.31027 Beta virt. eigenvalues -- 3.31754 3.33918 3.34421 3.37085 3.39738 Beta virt. eigenvalues -- 3.40663 3.41278 3.42304 3.43882 3.44294 Beta virt. eigenvalues -- 3.46147 3.47251 3.47743 3.48535 3.49276 Beta virt. eigenvalues -- 3.50844 3.51541 3.53467 3.53746 3.54569 Beta virt. eigenvalues -- 3.56003 3.56838 3.57847 3.58405 3.60112 Beta virt. eigenvalues -- 3.60544 3.62371 3.62934 3.63826 3.64928 Beta virt. eigenvalues -- 3.65925 3.67257 3.68726 3.70154 3.70700 Beta virt. eigenvalues -- 3.71808 3.74436 3.75018 3.75329 3.76045 Beta virt. eigenvalues -- 3.76915 3.77690 3.78375 3.80297 3.80624 Beta virt. eigenvalues -- 3.81515 3.82972 3.83373 3.84726 3.86175 Beta virt. eigenvalues -- 3.87118 3.88487 3.91046 3.91279 3.92387 Beta virt. eigenvalues -- 3.93347 3.94644 3.95801 3.96397 3.96760 Beta virt. eigenvalues -- 3.97632 3.99869 4.01335 4.01963 4.03561 Beta virt. eigenvalues -- 4.03866 4.04378 4.06394 4.07714 4.08568 Beta virt. eigenvalues -- 4.10890 4.12157 4.13769 4.14650 4.17361 Beta virt. eigenvalues -- 4.17735 4.19045 4.20236 4.20669 4.22460 Beta virt. eigenvalues -- 4.23061 4.24296 4.25060 4.26818 4.28245 Beta virt. eigenvalues -- 4.29663 4.30890 4.32289 4.33126 4.35631 Beta virt. eigenvalues -- 4.38113 4.38684 4.40868 4.42950 4.43564 Beta virt. eigenvalues -- 4.44815 4.46130 4.46643 4.47846 4.49706 Beta virt. eigenvalues -- 4.52129 4.54071 4.55648 4.57365 4.58054 Beta virt. eigenvalues -- 4.59000 4.59536 4.61050 4.62612 4.63230 Beta virt. eigenvalues -- 4.63904 4.66439 4.67136 4.67818 4.68045 Beta virt. eigenvalues -- 4.70007 4.71233 4.74096 4.75158 4.76937 Beta virt. eigenvalues -- 4.78502 4.79061 4.82824 4.83007 4.85401 Beta virt. eigenvalues -- 4.87543 4.88600 4.89661 4.89901 4.92531 Beta virt. eigenvalues -- 4.93906 4.95121 4.96685 4.98239 5.00016 Beta virt. eigenvalues -- 5.00961 5.02439 5.05929 5.06372 5.07254 Beta virt. eigenvalues -- 5.08207 5.08468 5.11001 5.11607 5.14234 Beta virt. eigenvalues -- 5.15569 5.16175 5.18733 5.19566 5.20681 Beta virt. eigenvalues -- 5.22111 5.24670 5.25080 5.26582 5.27676 Beta virt. eigenvalues -- 5.28454 5.29005 5.32016 5.33476 5.34360 Beta virt. eigenvalues -- 5.36896 5.39310 5.41232 5.41708 5.44249 Beta virt. eigenvalues -- 5.45041 5.46502 5.50777 5.51062 5.52524 Beta virt. eigenvalues -- 5.55688 5.56931 5.59115 5.63301 5.63743 Beta virt. eigenvalues -- 5.67836 5.73195 5.78249 5.80958 5.83584 Beta virt. eigenvalues -- 5.85484 5.86966 5.88106 5.91221 5.91647 Beta virt. eigenvalues -- 5.93581 5.97349 5.99668 6.03220 6.05377 Beta virt. eigenvalues -- 6.07661 6.08621 6.11354 6.20375 6.32456 Beta virt. eigenvalues -- 6.33303 6.36921 6.40060 6.46472 6.52773 Beta virt. eigenvalues -- 6.53426 6.56448 6.60114 6.65199 6.67416 Beta virt. eigenvalues -- 6.69697 6.71502 6.72426 6.76850 6.77468 Beta virt. eigenvalues -- 6.83920 6.89861 6.90896 6.96371 6.98800 Beta virt. eigenvalues -- 7.00818 7.11191 7.13468 7.20400 7.27080 Beta virt. eigenvalues -- 7.38232 7.51205 7.56833 7.72828 7.85193 Beta virt. eigenvalues -- 8.17006 8.37106 15.02925 15.53714 16.09123 Beta virt. eigenvalues -- 16.99019 17.26260 17.81232 18.52032 19.58540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381103 0.478866 -0.015294 0.004616 -0.119228 -0.044670 2 C 0.478866 6.676968 0.341408 0.514307 -0.514314 -0.063032 3 H -0.015294 0.341408 0.383273 -0.011805 0.055285 0.002513 4 H 0.004616 0.514307 -0.011805 0.416313 -0.085653 0.002570 5 C -0.119228 -0.514314 0.055285 -0.085653 6.316580 -0.234555 6 C -0.044670 -0.063032 0.002513 0.002570 -0.234555 6.018442 7 H -0.021937 -0.075333 0.003930 -0.004507 -0.071986 0.422939 8 H 0.000157 0.026607 -0.000603 0.002764 -0.100477 0.526221 9 C -0.008056 -0.056719 -0.020099 0.003714 0.180922 -0.261825 10 H 0.001437 0.003556 -0.010077 0.001945 0.000960 -0.029559 11 C 0.003794 0.012110 0.001770 -0.000674 0.001849 -0.010767 12 H 0.000665 0.002575 -0.000101 0.000110 0.001153 -0.003817 13 H 0.000038 -0.001357 -0.000138 -0.000082 0.010882 -0.020217 14 H -0.000028 0.000852 0.000226 -0.000117 -0.003225 -0.005553 15 C 0.019120 -0.032601 -0.014648 -0.036699 -0.508051 -0.050576 16 H -0.003236 -0.027272 0.000938 -0.002214 -0.024536 0.011672 17 H 0.003578 0.026522 -0.000187 -0.002123 -0.090058 -0.055549 18 H -0.000590 -0.034043 -0.001136 -0.013605 -0.090163 0.012247 19 O 0.006399 0.082353 -0.003541 0.006288 -0.553956 0.172991 20 O 0.011392 -0.028377 -0.001662 -0.002107 -0.065068 0.002083 21 H 0.003524 0.011888 -0.000851 0.003108 -0.023555 0.012231 7 8 9 10 11 12 1 H -0.021937 0.000157 -0.008056 0.001437 0.003794 0.000665 2 C -0.075333 0.026607 -0.056719 0.003556 0.012110 0.002575 3 H 0.003930 -0.000603 -0.020099 -0.010077 0.001770 -0.000101 4 H -0.004507 0.002764 0.003714 0.001945 -0.000674 0.000110 5 C -0.071986 -0.100477 0.180922 0.000960 0.001849 0.001153 6 C 0.422939 0.526221 -0.261825 -0.029559 -0.010767 -0.003817 7 H 0.519081 -0.023670 -0.085366 -0.010142 -0.008330 -0.002737 8 H -0.023670 0.516720 -0.059892 0.013982 0.004771 -0.000394 9 C -0.085366 -0.059892 6.742828 0.349706 -0.145282 -0.052707 10 H -0.010142 0.013982 0.349706 0.510553 -0.078328 -0.005323 11 C -0.008330 0.004771 -0.145282 -0.078328 5.932604 0.405143 12 H -0.002737 -0.000394 -0.052707 -0.005323 0.405143 0.341146 13 H 0.001182 -0.006176 0.010412 -0.000244 0.350819 0.005705 14 H -0.000501 -0.001737 -0.044600 -0.011340 0.454391 0.011249 15 C 0.010166 -0.018314 -0.049035 0.008874 0.000150 0.001605 16 H 0.002969 0.002510 -0.008330 0.003353 -0.003245 -0.000869 17 H -0.002887 -0.008866 -0.006193 0.001763 0.002554 0.000320 18 H 0.002116 -0.002519 0.005928 -0.000761 0.000957 0.000036 19 O 0.032510 -0.012930 -0.001631 -0.000025 -0.001651 -0.000805 20 O -0.028867 -0.006509 -0.006110 -0.002929 0.001425 0.000153 21 H 0.001933 0.001643 0.001414 0.000473 -0.000105 -0.000049 13 14 15 16 17 18 1 H 0.000038 -0.000028 0.019120 -0.003236 0.003578 -0.000590 2 C -0.001357 0.000852 -0.032601 -0.027272 0.026522 -0.034043 3 H -0.000138 0.000226 -0.014648 0.000938 -0.000187 -0.001136 4 H -0.000082 -0.000117 -0.036699 -0.002214 -0.002123 -0.013605 5 C 0.010882 -0.003225 -0.508051 -0.024536 -0.090058 -0.090163 6 C -0.020217 -0.005553 -0.050576 0.011672 -0.055549 0.012247 7 H 0.001182 -0.000501 0.010166 0.002969 -0.002887 0.002116 8 H -0.006176 -0.001737 -0.018314 0.002510 -0.008866 -0.002519 9 C 0.010412 -0.044600 -0.049035 -0.008330 -0.006193 0.005928 10 H -0.000244 -0.011340 0.008874 0.003353 0.001763 -0.000761 11 C 0.350819 0.454391 0.000150 -0.003245 0.002554 0.000957 12 H 0.005705 0.011249 0.001605 -0.000869 0.000320 0.000036 13 H 0.351481 -0.002177 -0.000377 -0.000149 0.000680 0.000123 14 H -0.002177 0.343924 0.000080 -0.000127 -0.000054 0.000146 15 C -0.000377 0.000080 6.599527 0.371580 0.454412 0.444583 16 H -0.000149 -0.000127 0.371580 0.346586 -0.005358 -0.012327 17 H 0.000680 -0.000054 0.454412 -0.005358 0.389915 0.002998 18 H 0.000123 0.000146 0.444583 -0.012327 0.002998 0.431799 19 O 0.000116 0.000166 0.012525 -0.003682 0.022744 0.021486 20 O 0.000159 0.000134 0.003945 0.001670 -0.006062 -0.000315 21 H -0.000007 0.000011 0.001372 0.000416 -0.000372 -0.000800 19 20 21 1 H 0.006399 0.011392 0.003524 2 C 0.082353 -0.028377 0.011888 3 H -0.003541 -0.001662 -0.000851 4 H 0.006288 -0.002107 0.003108 5 C -0.553956 -0.065068 -0.023555 6 C 0.172991 0.002083 0.012231 7 H 0.032510 -0.028867 0.001933 8 H -0.012930 -0.006509 0.001643 9 C -0.001631 -0.006110 0.001414 10 H -0.000025 -0.002929 0.000473 11 C -0.001651 0.001425 -0.000105 12 H -0.000805 0.000153 -0.000049 13 H 0.000116 0.000159 -0.000007 14 H 0.000166 0.000134 0.000011 15 C 0.012525 0.003945 0.001372 16 H -0.003682 0.001670 0.000416 17 H 0.022744 -0.006062 -0.000372 18 H 0.021486 -0.000315 -0.000800 19 O 8.938949 -0.110217 0.010432 20 O -0.110217 8.376181 0.182939 21 H 0.010432 0.182939 0.633297 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000237 0.000316 -0.000827 0.000866 -0.000239 0.000929 2 C 0.000316 0.009945 0.001745 -0.000299 0.000812 -0.006964 3 H -0.000827 0.001745 0.000659 -0.001741 -0.005379 -0.000074 4 H 0.000866 -0.000299 -0.001741 0.002657 0.002898 -0.003277 5 C -0.000239 0.000812 -0.005379 0.002898 0.052691 0.034251 6 C 0.000929 -0.006964 -0.000074 -0.003277 0.034251 -0.104637 7 H -0.000127 -0.000496 -0.001998 0.000952 0.008377 0.006769 8 H 0.000263 0.000756 0.001011 -0.000464 -0.010977 0.014671 9 C 0.000561 0.001057 -0.003188 0.003531 -0.003320 -0.078385 10 H 0.000523 0.002922 0.004128 -0.000476 -0.009512 0.005974 11 C -0.000207 0.000596 -0.000396 0.000111 -0.005341 0.031489 12 H 0.000019 -0.000258 -0.000236 0.000043 0.001038 0.003181 13 H -0.000008 0.000427 0.000013 0.000059 -0.001390 0.003805 14 H -0.000033 -0.000176 0.000096 -0.000055 -0.000008 0.000403 15 C -0.000006 0.001486 0.003264 -0.002308 -0.015208 0.002191 16 H -0.000016 -0.000580 0.000762 -0.000533 -0.002369 0.001136 17 H 0.000029 -0.000421 0.000171 -0.000342 -0.000078 -0.002643 18 H -0.000038 -0.000217 -0.000558 0.001225 0.000784 -0.000484 19 O -0.000597 -0.001540 0.001218 -0.001884 -0.005346 0.002851 20 O 0.000052 0.000209 0.000076 -0.000133 -0.001565 -0.000006 21 H 0.000002 0.000056 0.000009 -0.000047 0.000324 -0.000180 7 8 9 10 11 12 1 H -0.000127 0.000263 0.000561 0.000523 -0.000207 0.000019 2 C -0.000496 0.000756 0.001057 0.002922 0.000596 -0.000258 3 H -0.001998 0.001011 -0.003188 0.004128 -0.000396 -0.000236 4 H 0.000952 -0.000464 0.003531 -0.000476 0.000111 0.000043 5 C 0.008377 -0.010977 -0.003320 -0.009512 -0.005341 0.001038 6 C 0.006769 0.014671 -0.078385 0.005974 0.031489 0.003181 7 H 0.026302 0.005926 0.020303 0.006335 0.000590 -0.000356 8 H 0.005926 0.004209 -0.048610 0.000057 0.005860 0.000590 9 C 0.020303 -0.048610 1.386151 -0.068577 -0.078338 -0.010357 10 H 0.006335 0.000057 -0.068577 -0.094286 0.008060 0.001200 11 C 0.000590 0.005860 -0.078338 0.008060 -0.029918 0.022714 12 H -0.000356 0.000590 -0.010357 0.001200 0.022714 0.033827 13 H 0.000492 0.000013 -0.014018 -0.000835 0.004187 -0.000381 14 H -0.000619 0.000606 0.010247 0.000610 -0.000107 -0.001967 15 C -0.000453 0.001022 -0.012147 -0.001354 0.000733 -0.000212 16 H -0.000133 0.000536 -0.005940 0.000283 0.000330 -0.000045 17 H 0.000099 0.000751 -0.002687 0.000226 0.000550 0.000075 18 H 0.000134 -0.000486 0.004742 -0.000099 -0.000544 0.000013 19 O -0.001028 0.000933 -0.002984 0.000222 0.000611 0.000008 20 O -0.003156 -0.000129 0.000832 -0.000095 -0.000303 -0.000041 21 H 0.000081 0.000067 0.000117 0.000016 -0.000010 -0.000004 13 14 15 16 17 18 1 H -0.000008 -0.000033 -0.000006 -0.000016 0.000029 -0.000038 2 C 0.000427 -0.000176 0.001486 -0.000580 -0.000421 -0.000217 3 H 0.000013 0.000096 0.003264 0.000762 0.000171 -0.000558 4 H 0.000059 -0.000055 -0.002308 -0.000533 -0.000342 0.001225 5 C -0.001390 -0.000008 -0.015208 -0.002369 -0.000078 0.000784 6 C 0.003805 0.000403 0.002191 0.001136 -0.002643 -0.000484 7 H 0.000492 -0.000619 -0.000453 -0.000133 0.000099 0.000134 8 H 0.000013 0.000606 0.001022 0.000536 0.000751 -0.000486 9 C -0.014018 0.010247 -0.012147 -0.005940 -0.002687 0.004742 10 H -0.000835 0.000610 -0.001354 0.000283 0.000226 -0.000099 11 C 0.004187 -0.000107 0.000733 0.000330 0.000550 -0.000544 12 H -0.000381 -0.001967 -0.000212 -0.000045 0.000075 0.000013 13 H 0.012343 0.003002 0.000398 0.000007 0.000026 -0.000046 14 H 0.003002 0.002349 0.000205 0.000031 -0.000053 -0.000033 15 C 0.000398 0.000205 0.027665 0.004039 0.001109 -0.004328 16 H 0.000007 0.000031 0.004039 -0.001358 0.000172 -0.001132 17 H 0.000026 -0.000053 0.001109 0.000172 0.005357 -0.003107 18 H -0.000046 -0.000033 -0.004328 -0.001132 -0.003107 0.006227 19 O -0.000053 0.000030 0.002215 0.000214 -0.000422 -0.001082 20 O -0.000028 0.000015 0.000203 0.000030 -0.000078 0.000121 21 H 0.000002 0.000001 0.000134 0.000033 0.000039 -0.000031 19 20 21 1 H -0.000597 0.000052 0.000002 2 C -0.001540 0.000209 0.000056 3 H 0.001218 0.000076 0.000009 4 H -0.001884 -0.000133 -0.000047 5 C -0.005346 -0.001565 0.000324 6 C 0.002851 -0.000006 -0.000180 7 H -0.001028 -0.003156 0.000081 8 H 0.000933 -0.000129 0.000067 9 C -0.002984 0.000832 0.000117 10 H 0.000222 -0.000095 0.000016 11 C 0.000611 -0.000303 -0.000010 12 H 0.000008 -0.000041 -0.000004 13 H -0.000053 -0.000028 0.000002 14 H 0.000030 0.000015 0.000001 15 C 0.002215 0.000203 0.000134 16 H 0.000214 0.000030 0.000033 17 H -0.000422 -0.000078 0.000039 18 H -0.001082 0.000121 -0.000031 19 O 0.008816 0.000830 -0.001065 20 O 0.000830 0.003287 0.000598 21 H -0.001065 0.000598 0.000197 Mulliken charges and spin densities: 1 2 1 H 0.298352 0.001696 2 C -1.344964 0.009376 3 H 0.290801 -0.001245 4 H 0.203852 0.000783 5 C 1.917192 0.040443 6 C -0.403789 -0.088998 7 H 0.339437 0.067994 8 H 0.146713 -0.023394 9 C -0.489078 1.098991 10 H 0.252128 -0.144679 11 C -0.923952 -0.039333 12 H 0.296941 0.048851 13 H 0.299326 0.008015 14 H 0.258282 0.014545 15 C -1.217639 0.008647 16 H 0.349653 -0.004532 17 H 0.272224 -0.001228 18 H 0.233841 0.001061 19 O -0.618521 0.001947 20 O -0.321858 0.000721 21 H 0.161059 0.000338 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.551960 0.010611 5 C 1.917192 0.040443 6 C 0.082361 -0.044398 9 C -0.236950 0.954312 11 C -0.069403 0.032078 15 C -0.361921 0.003949 19 O -0.618521 0.001947 20 O -0.160799 0.001059 Electronic spatial extent (au): = 1234.0941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2000 Y= 0.8345 Z= 1.2268 Tot= 1.4971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1241 YY= -52.3371 ZZ= -51.6424 XY= 0.4308 XZ= 3.4962 YZ= -0.9227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9104 YY= -2.3026 ZZ= -1.6079 XY= 0.4308 XZ= 3.4962 YZ= -0.9227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.8723 YYY= -2.6535 ZZZ= -3.3307 XYY= 5.3966 XXY= -6.5822 XXZ= 7.5959 XZZ= 1.9688 YZZ= -1.0800 YYZ= -0.1457 XYZ= -3.0399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -918.7363 YYYY= -343.9340 ZZZZ= -256.5483 XXXY= -41.9479 XXXZ= 9.7360 YYYX= -4.5598 YYYZ= -1.3719 ZZZX= -4.5626 ZZZY= -1.6799 XXYY= -225.0619 XXZZ= -219.8695 YYZZ= -101.3617 XXYZ= -2.9798 YYXZ= 3.1407 ZZXY= -5.8473 N-N= 4.067892180189D+02 E-N=-1.716036903786D+03 KE= 3.841620644007D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00018 0.81050 0.28920 0.27035 2 C(13) -0.00104 -1.17264 -0.41843 -0.39115 3 H(1) 0.00003 0.14900 0.05317 0.04970 4 H(1) -0.00002 -0.08789 -0.03136 -0.02932 5 C(13) 0.03851 43.29743 15.44960 14.44247 6 C(13) -0.02711 -30.47443 -10.87403 -10.16517 7 H(1) 0.02164 96.70795 34.50780 32.25830 8 H(1) 0.00060 2.69169 0.96046 0.89785 9 C(13) 0.04004 45.01480 16.06240 15.01532 10 H(1) -0.01269 -56.73499 -20.24446 -18.92476 11 C(13) -0.02761 -31.03475 -11.07397 -10.35208 12 H(1) 0.02901 129.65281 46.26335 43.24752 13 H(1) 0.01218 54.45870 19.43222 18.16547 14 H(1) 0.00346 15.46593 5.51863 5.15888 15 C(13) -0.00086 -0.96216 -0.34332 -0.32094 16 H(1) 0.00025 1.11465 0.39773 0.37181 17 H(1) 0.00017 0.74489 0.26580 0.24847 18 H(1) -0.00016 -0.71749 -0.25602 -0.23933 19 O(17) 0.00001 -0.00773 -0.00276 -0.00258 20 O(17) 0.00206 -1.24755 -0.44516 -0.41614 21 H(1) 0.00026 1.18450 0.42266 0.39511 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003813 -0.003076 -0.000737 2 Atom 0.006084 -0.003540 -0.002544 3 Atom 0.003604 -0.003185 -0.000419 4 Atom 0.002766 -0.001354 -0.001411 5 Atom 0.028768 0.001235 -0.030003 6 Atom 0.005604 0.005187 -0.010792 7 Atom 0.006686 0.000074 -0.006760 8 Atom -0.001511 -0.005251 0.006762 9 Atom -0.538461 1.057251 -0.518790 10 Atom -0.072480 0.001240 0.071239 11 Atom 0.004206 0.003748 -0.007953 12 Atom 0.005562 -0.001126 -0.004436 13 Atom 0.000202 -0.008676 0.008474 14 Atom 0.016094 -0.007539 -0.008554 15 Atom 0.006943 -0.000294 -0.006648 16 Atom -0.000597 0.006595 -0.005998 17 Atom -0.000322 -0.001619 0.001941 18 Atom 0.001496 0.000976 -0.002471 19 Atom 0.024296 -0.012862 -0.011434 20 Atom -0.000279 0.003097 -0.002818 21 Atom 0.002681 -0.001328 -0.001354 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000067 0.004083 -0.000110 2 Atom 0.001324 0.002191 0.002707 3 Atom 0.004614 0.006967 0.004292 4 Atom 0.001997 0.001587 0.000864 5 Atom 0.039997 0.003500 0.004463 6 Atom -0.010593 -0.008383 -0.000059 7 Atom -0.011378 -0.003589 0.000234 8 Atom -0.003687 -0.011371 0.004601 9 Atom 0.182685 -0.026969 -0.234021 10 Atom 0.008990 -0.003201 0.005983 11 Atom 0.006110 0.010709 -0.000686 12 Atom 0.007940 0.008644 0.005235 13 Atom -0.002525 0.011658 -0.002220 14 Atom -0.003230 0.002044 -0.001404 15 Atom -0.001524 -0.007744 -0.000644 16 Atom 0.008105 -0.005180 -0.005974 17 Atom 0.002173 -0.003265 -0.003172 18 Atom 0.003098 -0.001353 -0.001115 19 Atom 0.007606 0.004029 0.000398 20 Atom 0.004379 -0.004773 -0.006822 21 Atom -0.000515 0.000160 0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.694 -0.604 -0.565 -0.4244 0.5288 0.7350 1 H(1) Bbb -0.0030 -1.622 -0.579 -0.541 0.2769 0.8486 -0.4507 Bcc 0.0062 3.315 1.183 1.106 0.8621 -0.0123 0.5066 Baa -0.0058 -0.779 -0.278 -0.260 0.0358 0.7573 -0.6520 2 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 -0.3281 0.6252 0.7082 Bcc 0.0070 0.936 0.334 0.312 0.9440 0.1885 0.2708 Baa -0.0064 -3.399 -1.213 -1.134 0.1581 0.7039 -0.6925 3 H(1) Bbb -0.0051 -2.747 -0.980 -0.916 0.6694 -0.5920 -0.4489 Bcc 0.0115 6.146 2.193 2.050 0.7259 0.3926 0.5647 Baa -0.0023 -1.222 -0.436 -0.408 -0.1673 0.8373 -0.5205 4 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.4481 0.4057 0.7966 Bcc 0.0042 2.217 0.791 0.739 0.8782 0.3666 0.3073 Baa -0.0310 -4.163 -1.486 -1.389 0.1828 -0.3535 0.9174 5 C(13) Bbb -0.0266 -3.571 -1.274 -1.191 -0.5545 0.7335 0.3931 Bcc 0.0576 7.735 2.760 2.580 0.8118 0.5806 0.0620 Baa -0.0154 -2.061 -0.735 -0.687 0.4629 0.2411 0.8530 6 C(13) Bbb -0.0020 -0.263 -0.094 -0.088 0.4944 0.7285 -0.4743 Bcc 0.0173 2.324 0.829 0.775 0.7357 -0.6412 -0.2180 Baa -0.0099 -5.269 -1.880 -1.757 0.5430 0.6073 0.5800 7 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 -0.2585 -0.5363 0.8035 Bcc 0.0156 8.343 2.977 2.783 0.7990 -0.5862 -0.1342 Baa -0.0095 -5.082 -1.814 -1.695 0.8299 0.1325 0.5419 8 H(1) Bbb -0.0068 -3.631 -1.296 -1.211 0.0382 0.9556 -0.2921 Bcc 0.0163 8.713 3.109 2.906 -0.5566 0.2631 0.7880 Baa -0.5591 -75.032 -26.773 -25.028 0.9917 -0.1006 0.0796 9 C(13) Bbb -0.5528 -74.178 -26.468 -24.743 -0.0639 0.1506 0.9865 Bcc 1.1119 149.210 53.242 49.771 0.1112 0.9835 -0.1430 Baa -0.0737 -39.304 -14.025 -13.110 0.9923 -0.1212 0.0269 10 H(1) Bbb 0.0019 1.001 0.357 0.334 0.1230 0.9892 -0.0796 Bcc 0.0718 38.303 13.667 12.776 -0.0170 0.0823 0.9965 Baa -0.0149 -2.006 -0.716 -0.669 -0.5263 0.2024 0.8259 11 C(13) Bbb 0.0018 0.239 0.085 0.080 -0.3211 0.8521 -0.4134 Bcc 0.0132 1.767 0.631 0.589 0.7873 0.4827 0.3835 Baa -0.0095 -5.071 -1.810 -1.692 -0.4342 -0.1442 0.8892 12 H(1) Bbb -0.0064 -3.390 -1.210 -1.131 -0.4983 0.8608 -0.1038 Bcc 0.0159 8.462 3.019 2.822 0.7505 0.4882 0.4456 Baa -0.0095 -5.069 -1.809 -1.691 0.4448 0.8773 -0.1801 13 H(1) Bbb -0.0076 -4.067 -1.451 -1.357 0.6862 -0.4631 -0.5609 Bcc 0.0171 9.136 3.260 3.047 0.5755 -0.1259 0.8081 Baa -0.0095 -5.091 -1.817 -1.698 0.0088 0.5836 0.8120 14 H(1) Bbb -0.0072 -3.831 -1.367 -1.278 0.1618 0.8005 -0.5771 Bcc 0.0167 8.922 3.184 2.976 0.9868 -0.1364 0.0874 Baa -0.0103 -1.383 -0.493 -0.461 0.4155 0.1213 0.9015 15 C(13) Bbb -0.0003 -0.035 -0.013 -0.012 0.0442 0.9872 -0.1532 Bcc 0.0106 1.418 0.506 0.473 0.9085 -0.1035 -0.4048 Baa -0.0093 -4.936 -1.761 -1.646 0.4230 0.1222 0.8979 16 H(1) Bbb -0.0056 -2.972 -1.060 -0.991 0.7382 -0.6211 -0.2632 Bcc 0.0148 7.907 2.822 2.638 0.5255 0.7741 -0.3529 Baa -0.0035 -1.879 -0.670 -0.627 -0.1987 0.8945 0.4006 17 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 0.8325 -0.0616 0.5505 Bcc 0.0062 3.289 1.174 1.097 -0.5171 -0.4429 0.7324 Baa -0.0029 -1.549 -0.553 -0.517 0.2325 0.0926 0.9682 18 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.6564 0.7495 0.0859 Bcc 0.0048 2.544 0.908 0.848 0.7177 0.6555 -0.2351 Baa -0.0144 1.043 0.372 0.348 -0.2055 0.9673 0.1485 19 O(17) Bbb -0.0118 0.854 0.305 0.285 -0.0746 -0.1668 0.9832 Bcc 0.0262 -1.898 -0.677 -0.633 0.9758 0.1910 0.1064 Baa -0.0078 0.565 0.201 0.188 0.3024 0.4154 0.8579 20 O(17) Bbb -0.0033 0.238 0.085 0.079 0.8190 -0.5737 -0.0109 Bcc 0.0111 -0.802 -0.286 -0.268 0.4876 0.7059 -0.5137 Baa -0.0014 -0.749 -0.267 -0.250 0.1293 0.8899 -0.4374 21 H(1) Bbb -0.0013 -0.720 -0.257 -0.240 0.0204 0.4387 0.8984 Bcc 0.0028 1.469 0.524 0.490 0.9914 -0.1251 0.0386 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000999520 0.002797377 -0.002362069 2 6 -0.000271819 -0.000129639 -0.000759761 3 1 0.002281895 -0.001723898 -0.002322084 4 1 -0.003129226 -0.002358365 -0.000931415 5 6 0.003331087 -0.001310620 -0.002511301 6 6 0.000538396 0.000920248 -0.000153643 7 1 -0.001588396 0.003523694 -0.000873128 8 1 0.000471590 0.000949650 0.003499400 9 6 0.000427631 -0.001001754 -0.000745446 10 1 0.000419758 0.000064496 -0.003881675 11 6 0.000274895 0.000018543 -0.000223130 12 1 0.002044907 0.003955012 0.001090074 13 1 0.000567621 -0.001626300 0.003681986 14 1 0.003459609 -0.001769419 -0.001860049 15 6 -0.000408138 -0.001129171 0.000863050 16 1 0.002795769 -0.001793551 -0.001007376 17 1 0.000464063 -0.000047030 0.003833798 18 1 -0.002638894 -0.002904534 0.000122484 19 8 -0.001458075 -0.011774648 0.010831716 20 8 0.004582415 0.018092772 -0.003042044 21 1 -0.011165569 -0.002752863 -0.003249387 ------------------------------------------------------------------- Cartesian Forces: Max 0.018092772 RMS 0.003924880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017802247 RMS 0.003266809 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00337 0.00350 0.00486 0.00801 Eigenvalues --- 0.00841 0.00900 0.00987 0.03814 0.03906 Eigenvalues --- 0.05441 0.05515 0.05540 0.05646 0.05703 Eigenvalues --- 0.05763 0.07062 0.07152 0.07153 0.09740 Eigenvalues --- 0.13135 0.15620 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16111 0.16785 0.22000 Eigenvalues --- 0.22065 0.25000 0.27342 0.29199 0.29287 Eigenvalues --- 0.32657 0.32984 0.33011 0.33504 0.33698 Eigenvalues --- 0.33917 0.34066 0.34099 0.34201 0.34210 Eigenvalues --- 0.34233 0.34233 0.34289 0.34969 0.36818 Eigenvalues --- 0.37815 0.52620 RFO step: Lambda=-3.23476375D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04687926 RMS(Int)= 0.00185472 Iteration 2 RMS(Cart)= 0.00185099 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00001974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06846 -0.00373 0.00000 -0.01076 -0.01076 2.05769 R2 2.06939 -0.00360 0.00000 -0.01043 -0.01043 2.05896 R3 2.07219 -0.00396 0.00000 -0.01152 -0.01152 2.06066 R4 2.89407 -0.00684 0.00000 -0.02311 -0.02311 2.87097 R5 2.93600 -0.00830 0.00000 -0.02999 -0.02999 2.90601 R6 2.89589 -0.00688 0.00000 -0.02330 -0.02330 2.87259 R7 2.74636 -0.00988 0.00000 -0.02590 -0.02590 2.72046 R8 2.08176 -0.00392 0.00000 -0.01158 -0.01158 2.07018 R9 2.07471 -0.00363 0.00000 -0.01060 -0.01060 2.06411 R10 2.82957 -0.00716 0.00000 -0.02171 -0.02171 2.80787 R11 2.05726 -0.00387 0.00000 -0.01097 -0.01097 2.04628 R12 2.82380 -0.00686 0.00000 -0.02061 -0.02061 2.80319 R13 2.09032 -0.00451 0.00000 -0.01354 -0.01354 2.07679 R14 2.07843 -0.00398 0.00000 -0.01169 -0.01169 2.06673 R15 2.07163 -0.00428 0.00000 -0.01243 -0.01243 2.05920 R16 2.06938 -0.00343 0.00000 -0.00993 -0.00993 2.05945 R17 2.06976 -0.00379 0.00000 -0.01099 -0.01099 2.05878 R18 2.06992 -0.00387 0.00000 -0.01121 -0.01121 2.05870 R19 2.76122 -0.01780 0.00000 -0.04793 -0.04793 2.71328 R20 1.84011 -0.01193 0.00000 -0.02253 -0.02253 1.81758 A1 1.88864 0.00071 0.00000 0.00371 0.00369 1.89233 A2 1.89747 0.00077 0.00000 0.00510 0.00510 1.90256 A3 1.94153 -0.00070 0.00000 -0.00446 -0.00447 1.93706 A4 1.88405 0.00078 0.00000 0.00509 0.00508 1.88913 A5 1.92732 -0.00080 0.00000 -0.00507 -0.00508 1.92224 A6 1.92341 -0.00068 0.00000 -0.00381 -0.00382 1.91959 A7 1.96770 -0.00018 0.00000 -0.00545 -0.00548 1.96222 A8 1.94395 0.00032 0.00000 -0.00088 -0.00094 1.94301 A9 1.92780 -0.00024 0.00000 0.00163 0.00163 1.92943 A10 1.94566 -0.00073 0.00000 -0.00744 -0.00748 1.93818 A11 1.89692 0.00040 0.00000 0.00529 0.00531 1.90223 A12 1.77161 0.00051 0.00000 0.00858 0.00859 1.78020 A13 1.86106 0.00129 0.00000 0.00629 0.00627 1.86733 A14 1.87294 0.00082 0.00000 0.00133 0.00129 1.87423 A15 2.01633 -0.00360 0.00000 -0.01836 -0.01839 1.99795 A16 1.85728 -0.00015 0.00000 0.00765 0.00762 1.86490 A17 1.92672 0.00080 0.00000 0.00245 0.00245 1.92917 A18 1.92179 0.00107 0.00000 0.00267 0.00262 1.92441 A19 2.06686 0.00047 0.00000 0.00328 0.00320 2.07006 A20 2.12829 -0.00155 0.00000 -0.00583 -0.00590 2.12238 A21 2.06398 0.00110 0.00000 0.00725 0.00718 2.07116 A22 1.95599 -0.00088 0.00000 -0.00555 -0.00557 1.95042 A23 1.94882 -0.00093 0.00000 -0.00600 -0.00602 1.94280 A24 1.95312 -0.00023 0.00000 -0.00093 -0.00093 1.95219 A25 1.84980 0.00080 0.00000 0.00394 0.00392 1.85372 A26 1.86450 0.00071 0.00000 0.00499 0.00499 1.86949 A27 1.88605 0.00069 0.00000 0.00455 0.00454 1.89059 A28 1.90907 -0.00052 0.00000 -0.00361 -0.00362 1.90545 A29 1.93231 -0.00072 0.00000 -0.00435 -0.00436 1.92795 A30 1.93673 -0.00060 0.00000 -0.00331 -0.00331 1.93342 A31 1.89373 0.00054 0.00000 0.00259 0.00258 1.89631 A32 1.89753 0.00055 0.00000 0.00324 0.00323 1.90076 A33 1.89361 0.00080 0.00000 0.00576 0.00576 1.89937 A34 1.91292 -0.00290 0.00000 -0.01146 -0.01146 1.90146 A35 1.74516 -0.00079 0.00000 -0.00483 -0.00483 1.74033 D1 0.93646 0.00031 0.00000 0.00564 0.00565 0.94210 D2 3.13887 -0.00056 0.00000 -0.00938 -0.00938 3.12949 D3 -1.18951 0.00010 0.00000 0.00145 0.00145 -1.18806 D4 -1.16091 0.00041 0.00000 0.00728 0.00728 -1.15363 D5 1.04150 -0.00046 0.00000 -0.00774 -0.00774 1.03376 D6 2.99631 0.00019 0.00000 0.00309 0.00309 2.99940 D7 3.04231 0.00037 0.00000 0.00657 0.00658 3.04889 D8 -1.03846 -0.00050 0.00000 -0.00844 -0.00845 -1.04691 D9 0.91635 0.00015 0.00000 0.00239 0.00238 0.91873 D10 -1.11082 0.00040 0.00000 0.01125 0.01128 -1.09954 D11 -3.09532 -0.00042 0.00000 -0.00110 -0.00107 -3.09640 D12 1.03715 0.00002 0.00000 0.00697 0.00698 1.04412 D13 2.97088 0.00071 0.00000 0.02276 0.02275 2.99363 D14 0.98637 -0.00011 0.00000 0.01041 0.01040 0.99677 D15 -1.16434 0.00033 0.00000 0.01848 0.01845 -1.14589 D16 1.03251 0.00026 0.00000 0.01345 0.01346 1.04597 D17 -0.95199 -0.00056 0.00000 0.00110 0.00111 -0.95088 D18 -3.10271 -0.00012 0.00000 0.00917 0.00916 -3.09355 D19 -1.15339 0.00021 0.00000 0.00632 0.00632 -1.14707 D20 3.04382 0.00031 0.00000 0.00809 0.00809 3.05191 D21 0.94004 0.00019 0.00000 0.00594 0.00594 0.94598 D22 1.06111 -0.00036 0.00000 -0.00747 -0.00746 1.05365 D23 -1.02487 -0.00026 0.00000 -0.00569 -0.00569 -1.03055 D24 -3.12864 -0.00038 0.00000 -0.00785 -0.00784 -3.13648 D25 3.07798 0.00007 0.00000 0.00012 0.00011 3.07809 D26 0.99201 0.00018 0.00000 0.00189 0.00188 0.99389 D27 -1.11177 0.00005 0.00000 -0.00027 -0.00027 -1.11204 D28 1.07231 -0.00027 0.00000 -0.00621 -0.00621 1.06610 D29 -1.09490 -0.00015 0.00000 -0.00404 -0.00402 -1.09892 D30 3.13579 0.00026 0.00000 -0.00196 -0.00197 3.13382 D31 -1.12441 -0.00006 0.00000 0.00265 0.00264 -1.12177 D32 2.25527 -0.00038 0.00000 -0.02122 -0.02121 2.23406 D33 0.98845 -0.00033 0.00000 -0.00037 -0.00037 0.98808 D34 -1.91505 -0.00064 0.00000 -0.02424 -0.02423 -1.93928 D35 3.03406 0.00062 0.00000 0.01210 0.01209 3.04615 D36 0.13055 0.00031 0.00000 -0.01177 -0.01176 0.11879 D37 1.25392 0.00000 0.00000 0.01020 0.01022 1.26414 D38 -0.81840 0.00021 0.00000 0.01301 0.01301 -0.80539 D39 -2.93518 0.00014 0.00000 0.01207 0.01209 -2.92309 D40 -1.64996 -0.00023 0.00000 -0.01312 -0.01313 -1.66309 D41 2.56091 -0.00002 0.00000 -0.01031 -0.01033 2.55057 D42 0.44413 -0.00009 0.00000 -0.01124 -0.01126 0.43287 D43 -2.04437 0.00114 0.00000 0.14105 0.14105 -1.90331 Item Value Threshold Converged? Maximum Force 0.017802 0.000450 NO RMS Force 0.003267 0.000300 NO Maximum Displacement 0.177548 0.001800 NO RMS Displacement 0.046835 0.001200 NO Predicted change in Energy=-1.671019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.144675 -0.312937 1.951867 2 6 0 0.906016 0.617609 1.439230 3 1 0 0.072788 1.091947 1.956786 4 1 0 1.766775 1.284743 1.495068 5 6 0 0.541554 0.360708 -0.013111 6 6 0 -0.583860 -0.676800 -0.160872 7 1 0 -0.203444 -1.621429 0.242944 8 1 0 -0.746402 -0.832001 -1.229782 9 6 0 -1.858413 -0.301364 0.504214 10 1 0 -1.871109 -0.202797 1.582491 11 6 0 -3.150732 -0.322559 -0.223721 12 1 0 -3.494726 -1.349010 -0.413040 13 1 0 -3.063054 0.155640 -1.203390 14 1 0 -3.938965 0.181974 0.334436 15 6 0 0.190381 1.653274 -0.731919 16 1 0 -0.720825 2.066775 -0.300160 17 1 0 0.019888 1.465660 -1.791472 18 1 0 0.992615 2.383077 -0.628764 19 8 0 1.692962 -0.088821 -0.751108 20 8 0 2.161999 -1.319406 -0.179085 21 1 0 2.976126 -1.009061 0.228327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088885 0.000000 3 H 1.767106 1.089554 0.000000 4 H 1.774332 1.090456 1.766337 0.000000 5 C 2.163028 1.519251 2.152892 2.151653 0.000000 6 C 2.753887 2.540777 2.836217 3.480700 1.537795 7 H 2.539684 2.770431 3.221174 3.727655 2.132944 8 H 3.737444 3.457669 3.811412 4.268661 2.135808 9 C 3.333822 3.059548 2.789412 4.079157 2.542795 10 H 3.040316 2.899312 2.365417 3.931237 2.946935 11 C 4.814955 4.484029 4.140836 5.451562 3.760876 12 H 5.309452 5.163818 4.929656 6.185542 4.401663 13 H 5.280170 4.790654 4.549383 5.646574 3.801581 14 H 5.357650 4.988405 4.422017 5.926098 4.497531 15 C 3.461123 2.509706 2.749191 2.753236 1.520110 16 H 3.770244 2.787861 2.583393 3.165845 2.141649 17 H 4.294315 3.455698 3.767213 3.726351 2.157690 18 H 3.735140 2.720473 3.032848 2.513229 2.161587 19 O 2.767115 2.432264 3.369253 2.633901 1.439603 20 O 2.566883 2.819302 3.839449 3.120990 2.340122 21 H 2.609481 2.897878 3.978841 2.885948 2.803872 6 7 8 9 10 6 C 0.000000 7 H 1.095494 0.000000 8 H 1.092280 1.756964 0.000000 9 C 1.485860 2.133016 2.127178 0.000000 10 H 2.218334 2.566712 3.093500 1.082847 0.000000 11 C 2.591962 3.254435 2.655653 1.483383 2.216795 12 H 2.998099 3.367056 2.913357 2.148590 2.816395 13 H 2.815352 3.664318 2.518533 2.139141 3.051285 14 H 3.498507 4.149066 3.696942 2.142694 2.445755 15 C 2.520871 3.439351 2.702225 3.089691 3.612650 16 H 2.750521 3.763707 3.044298 2.747582 3.165200 17 H 2.759258 3.703896 2.486351 3.452617 4.212273 18 H 3.473765 4.269250 3.704339 4.076546 4.447169 19 O 2.424462 2.633131 2.594598 3.772701 4.261605 20 O 2.820109 2.421703 3.130547 4.203216 4.540477 21 H 3.596578 3.238035 4.001830 4.893845 5.097010 11 12 13 14 15 11 C 0.000000 12 H 1.098989 0.000000 13 H 1.093669 1.753558 0.000000 14 H 1.089681 1.760676 1.769978 0.000000 15 C 3.914743 4.763969 3.612482 4.511467 0.000000 16 H 3.408696 4.401688 3.155043 3.783070 1.089814 17 H 3.963382 4.709029 3.400960 4.673313 1.089458 18 H 4.965063 5.840483 4.662630 5.485717 1.089419 19 O 4.877923 5.349250 4.783723 5.741980 2.300655 20 O 5.405627 5.661639 5.525047 6.303936 3.609672 21 H 6.181749 6.511439 6.314906 7.017714 3.971207 16 17 18 19 20 16 H 0.000000 17 H 1.770312 0.000000 18 H 1.773106 1.771931 0.000000 19 O 3.267463 2.509571 2.572106 0.000000 20 O 4.448770 3.865879 3.908714 1.435808 0.000000 21 H 4.838131 4.352376 4.021880 1.858130 0.961821 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.144032 -0.322321 1.955508 2 6 0 0.899402 0.610969 1.450735 3 1 0 0.062297 1.074911 1.971447 4 1 0 1.755392 1.283613 1.513387 5 6 0 0.538345 0.364212 -0.004212 6 6 0 -0.579589 -0.679837 -0.162323 7 1 0 -0.192988 -1.625264 0.233675 8 1 0 -0.739867 -0.826832 -1.232733 9 6 0 -1.857477 -0.319175 0.504540 10 1 0 -1.872045 -0.230122 1.583621 11 6 0 -3.148816 -0.343078 -0.225046 12 1 0 -3.485383 -1.370225 -0.423712 13 1 0 -3.063428 0.144263 -1.200402 14 1 0 -3.941186 0.151017 0.336581 15 6 0 0.178886 1.660511 -0.712120 16 1 0 -0.735674 2.063822 -0.277823 17 1 0 0.010876 1.480967 -1.773466 18 1 0 0.975860 2.394995 -0.601673 19 8 0 1.693690 -0.070765 -0.744773 20 8 0 2.170735 -1.302977 -0.182968 21 1 0 2.982215 -0.990499 0.228078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1571511 1.2045676 1.1196125 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.4384192933 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 411.4251827750 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005628 -0.000843 -0.003917 Ang= -0.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794821894 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000252663 0.000092441 0.000427727 2 6 0.000143880 0.000442960 0.001015994 3 1 0.000571110 -0.000039402 0.000120307 4 1 0.000043456 0.000202235 0.000221399 5 6 0.001401502 0.000972131 -0.003196417 6 6 -0.000231185 -0.000623305 0.000127514 7 1 -0.000241821 0.000001153 -0.000139519 8 1 -0.000152803 -0.000275498 0.000079581 9 6 -0.000751054 -0.000746890 0.000395577 10 1 0.000024815 0.000064737 -0.000137637 11 6 -0.000429833 0.000475536 0.000179178 12 1 -0.000025090 0.000024668 -0.000113831 13 1 0.000018445 0.000012152 -0.000053608 14 1 -0.000188030 -0.000094038 -0.000194060 15 6 -0.000803781 0.000773643 0.000410387 16 1 0.000106522 0.000294094 -0.000260961 17 1 -0.000018045 0.000111862 -0.000052417 18 1 -0.000071929 0.000170817 -0.000158230 19 8 -0.001250966 -0.005544196 0.003695850 20 8 0.001724731 0.006281139 -0.003069029 21 1 0.000382737 -0.002596240 0.000702194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006281139 RMS 0.001405170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006627027 RMS 0.000995293 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.57D-03 DEPred=-1.67D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4753D-01 Trust test= 9.40D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00337 0.00349 0.00511 0.00798 Eigenvalues --- 0.00841 0.00882 0.00987 0.03919 0.03965 Eigenvalues --- 0.05487 0.05562 0.05577 0.05692 0.05742 Eigenvalues --- 0.05746 0.07074 0.07091 0.07212 0.09565 Eigenvalues --- 0.13017 0.15416 0.15696 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16354 0.16700 0.22008 Eigenvalues --- 0.22058 0.23889 0.27869 0.29230 0.30212 Eigenvalues --- 0.32669 0.32976 0.33215 0.33570 0.33758 Eigenvalues --- 0.33950 0.34062 0.34124 0.34185 0.34207 Eigenvalues --- 0.34230 0.34275 0.34718 0.35027 0.36094 Eigenvalues --- 0.39774 0.52658 RFO step: Lambda=-4.39566987D-04 EMin= 2.29741771D-03 Quartic linear search produced a step of -0.04531. Iteration 1 RMS(Cart)= 0.02535203 RMS(Int)= 0.00021065 Iteration 2 RMS(Cart)= 0.00037742 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 0.00007 0.00049 -0.00177 -0.00128 2.05642 R2 2.05896 -0.00040 0.00047 -0.00300 -0.00253 2.05643 R3 2.06066 0.00017 0.00052 -0.00162 -0.00110 2.05956 R4 2.87097 0.00195 0.00105 0.00213 0.00318 2.87415 R5 2.90601 0.00222 0.00136 0.00226 0.00362 2.90963 R6 2.87259 0.00136 0.00106 0.00020 0.00125 2.87385 R7 2.72046 0.00059 0.00117 -0.00323 -0.00205 2.71840 R8 2.07018 -0.00014 0.00052 -0.00249 -0.00197 2.06822 R9 2.06411 -0.00002 0.00048 -0.00197 -0.00149 2.06262 R10 2.80787 0.00113 0.00098 -0.00066 0.00032 2.80819 R11 2.04628 -0.00013 0.00050 -0.00235 -0.00185 2.04443 R12 2.80319 0.00063 0.00093 -0.00193 -0.00100 2.80219 R13 2.07679 0.00000 0.00061 -0.00245 -0.00183 2.07495 R14 2.06673 0.00006 0.00053 -0.00197 -0.00144 2.06530 R15 2.05920 -0.00001 0.00056 -0.00228 -0.00171 2.05748 R16 2.05945 -0.00008 0.00045 -0.00203 -0.00158 2.05787 R17 2.05878 0.00003 0.00050 -0.00190 -0.00140 2.05737 R18 2.05870 0.00005 0.00051 -0.00191 -0.00140 2.05731 R19 2.71328 -0.00341 0.00217 -0.01754 -0.01536 2.69792 R20 1.81758 -0.00022 0.00102 -0.00448 -0.00346 1.81412 A1 1.89233 -0.00046 -0.00017 -0.00232 -0.00249 1.88984 A2 1.90256 -0.00017 -0.00023 0.00110 0.00087 1.90343 A3 1.93706 0.00042 0.00020 0.00217 0.00237 1.93943 A4 1.88913 -0.00039 -0.00023 -0.00230 -0.00253 1.88660 A5 1.92224 0.00040 0.00023 0.00086 0.00109 1.92333 A6 1.91959 0.00015 0.00017 0.00035 0.00052 1.92012 A7 1.96222 0.00040 0.00025 0.00076 0.00100 1.96321 A8 1.94301 -0.00035 0.00004 -0.00432 -0.00428 1.93873 A9 1.92943 -0.00015 -0.00007 0.00040 0.00032 1.92975 A10 1.93818 -0.00023 0.00034 -0.00378 -0.00345 1.93473 A11 1.90223 0.00006 -0.00024 0.00392 0.00368 1.90591 A12 1.78020 0.00027 -0.00039 0.00344 0.00306 1.78326 A13 1.86733 0.00001 -0.00028 0.00398 0.00370 1.87103 A14 1.87423 -0.00020 -0.00006 -0.00100 -0.00105 1.87318 A15 1.99795 0.00095 0.00083 0.00148 0.00231 2.00025 A16 1.86490 -0.00001 -0.00035 -0.00115 -0.00149 1.86341 A17 1.92917 -0.00034 -0.00011 0.00018 0.00006 1.92923 A18 1.92441 -0.00045 -0.00012 -0.00351 -0.00363 1.92078 A19 2.07006 -0.00009 -0.00014 0.00125 0.00105 2.07111 A20 2.12238 0.00012 0.00027 0.00015 0.00036 2.12274 A21 2.07116 0.00000 -0.00033 0.00252 0.00214 2.07329 A22 1.95042 0.00004 0.00025 -0.00090 -0.00065 1.94977 A23 1.94280 -0.00013 0.00027 -0.00211 -0.00184 1.94097 A24 1.95219 0.00042 0.00004 0.00271 0.00276 1.95495 A25 1.85372 -0.00007 -0.00018 -0.00042 -0.00059 1.85313 A26 1.86949 -0.00017 -0.00023 0.00035 0.00012 1.86961 A27 1.89059 -0.00012 -0.00021 0.00032 0.00012 1.89071 A28 1.90545 0.00052 0.00016 0.00274 0.00290 1.90836 A29 1.92795 0.00002 0.00020 -0.00089 -0.00069 1.92726 A30 1.93342 0.00022 0.00015 0.00058 0.00073 1.93415 A31 1.89631 -0.00025 -0.00012 -0.00083 -0.00095 1.89536 A32 1.90076 -0.00033 -0.00015 -0.00095 -0.00110 1.89966 A33 1.89937 -0.00019 -0.00026 -0.00069 -0.00095 1.89841 A34 1.90146 0.00663 0.00052 0.02316 0.02368 1.92513 A35 1.74033 0.00492 0.00022 0.02836 0.02857 1.76890 D1 0.94210 0.00003 -0.00026 -0.01465 -0.01490 0.92720 D2 3.12949 -0.00025 0.00042 -0.02247 -0.02205 3.10744 D3 -1.18806 -0.00021 -0.00007 -0.02052 -0.02059 -1.20864 D4 -1.15363 0.00007 -0.00033 -0.01371 -0.01404 -1.16766 D5 1.03376 -0.00021 0.00035 -0.02153 -0.02118 1.01258 D6 2.99940 -0.00018 -0.00014 -0.01958 -0.01972 2.97968 D7 3.04889 0.00020 -0.00030 -0.01163 -0.01192 3.03697 D8 -1.04691 -0.00008 0.00038 -0.01945 -0.01907 -1.06597 D9 0.91873 -0.00004 -0.00011 -0.01750 -0.01760 0.90113 D10 -1.09954 -0.00020 -0.00051 0.01547 0.01495 -1.08459 D11 -3.09640 -0.00010 0.00005 0.01534 0.01539 -3.08101 D12 1.04412 0.00000 -0.00032 0.01961 0.01929 1.06342 D13 2.99363 0.00014 -0.00103 0.02357 0.02253 3.01616 D14 0.99677 0.00024 -0.00047 0.02344 0.02297 1.01974 D15 -1.14589 0.00034 -0.00084 0.02771 0.02688 -1.11901 D16 1.04597 -0.00009 -0.00061 0.01929 0.01868 1.06465 D17 -0.95088 0.00001 -0.00005 0.01917 0.01912 -0.93177 D18 -3.09355 0.00011 -0.00041 0.02343 0.02303 -3.07052 D19 -1.14707 -0.00008 -0.00029 0.00537 0.00508 -1.14199 D20 3.05191 -0.00011 -0.00037 0.00522 0.00485 3.05676 D21 0.94598 -0.00002 -0.00027 0.00630 0.00602 0.95201 D22 1.05365 -0.00001 0.00034 0.00020 0.00054 1.05419 D23 -1.03055 -0.00004 0.00026 0.00005 0.00031 -1.03024 D24 -3.13648 0.00005 0.00036 0.00113 0.00149 -3.13500 D25 3.07809 0.00011 0.00000 0.00494 0.00493 3.08302 D26 0.99389 0.00008 -0.00009 0.00479 0.00470 0.99859 D27 -1.11204 0.00016 0.00001 0.00586 0.00588 -1.10617 D28 1.06610 0.00026 0.00028 0.00150 0.00178 1.06789 D29 -1.09892 -0.00018 0.00018 -0.00241 -0.00222 -1.10114 D30 3.13382 -0.00007 0.00009 -0.00146 -0.00137 3.13245 D31 -1.12177 -0.00019 -0.00012 -0.01031 -0.01043 -1.13220 D32 2.23406 -0.00035 0.00096 -0.03175 -0.03079 2.20327 D33 0.98808 0.00025 0.00002 -0.00392 -0.00390 0.98418 D34 -1.93928 0.00008 0.00110 -0.02536 -0.02427 -1.96354 D35 3.04615 -0.00025 -0.00055 -0.00739 -0.00794 3.03821 D36 0.11879 -0.00041 0.00053 -0.02884 -0.02831 0.09049 D37 1.26414 -0.00004 -0.00046 0.00541 0.00495 1.26908 D38 -0.80539 0.00011 -0.00059 0.00793 0.00735 -0.79804 D39 -2.92309 0.00006 -0.00055 0.00711 0.00657 -2.91652 D40 -1.66309 -0.00020 0.00059 -0.01590 -0.01531 -1.67840 D41 2.55057 -0.00004 0.00047 -0.01337 -0.01291 2.53766 D42 0.43287 -0.00010 0.00051 -0.01420 -0.01369 0.41918 D43 -1.90331 -0.00022 -0.00639 -0.00538 -0.01177 -1.91508 Item Value Threshold Converged? Maximum Force 0.006627 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.076600 0.001800 NO RMS Displacement 0.025319 0.001200 NO Predicted change in Energy=-2.252052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.144384 -0.306363 1.966527 2 6 0 0.913247 0.620040 1.444464 3 1 0 0.088881 1.106856 1.961810 4 1 0 1.779126 1.280285 1.490906 5 6 0 0.539111 0.353403 -0.005420 6 6 0 -0.585171 -0.689806 -0.141132 7 1 0 -0.208423 -1.628063 0.277871 8 1 0 -0.742040 -0.861759 -1.207518 9 6 0 -1.866310 -0.306668 0.507079 10 1 0 -1.891245 -0.197755 1.583160 11 6 0 -3.146987 -0.308669 -0.240400 12 1 0 -3.500131 -1.329299 -0.438511 13 1 0 -3.035748 0.169902 -1.216640 14 1 0 -3.938097 0.204173 0.304180 15 6 0 0.169880 1.643407 -0.721179 16 1 0 -0.737535 2.053454 -0.280346 17 1 0 -0.012668 1.452968 -1.777451 18 1 0 0.967970 2.378291 -0.630518 19 8 0 1.687387 -0.088932 -0.750490 20 8 0 2.192123 -1.308037 -0.205248 21 1 0 3.016495 -1.012206 0.187792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088208 0.000000 3 H 1.763887 1.088217 0.000000 4 H 1.773856 1.089874 1.763166 0.000000 5 C 2.165692 1.520932 2.154157 2.153076 0.000000 6 C 2.753292 2.544616 2.846877 3.483491 1.539712 7 H 2.535456 2.770027 3.225495 3.725626 2.136649 8 H 3.733847 3.459582 3.822370 4.269206 2.136119 9 C 3.345783 3.076267 2.817280 4.095795 2.546449 10 H 3.061668 2.924586 2.401309 3.957870 2.955332 11 C 4.825598 4.492969 4.162245 5.457910 3.752449 12 H 5.329364 5.179133 4.957560 6.197026 4.397104 13 H 5.275687 4.783163 4.554528 5.634426 3.778934 14 H 5.371745 5.000873 4.447372 5.937421 4.490380 15 C 3.460495 2.507964 2.737313 2.759502 1.520774 16 H 3.762817 2.784731 2.570267 3.173122 2.143731 17 H 4.295507 3.454247 3.756618 3.731287 2.157220 18 H 3.739403 2.720293 3.018197 2.522703 2.162138 19 O 2.779264 2.433055 3.367745 2.628123 1.438516 20 O 2.611075 2.841576 3.866714 3.122005 2.352183 21 H 2.677109 2.943994 4.025977 2.912851 2.835428 6 7 8 9 10 6 C 0.000000 7 H 1.094453 0.000000 8 H 1.091492 1.754522 0.000000 9 C 1.486031 2.132418 2.124136 0.000000 10 H 2.218361 2.565433 3.090219 1.081866 0.000000 11 C 2.591915 3.262600 2.650471 1.482856 2.216881 12 H 2.999062 3.381982 2.901212 2.146924 2.820649 13 H 2.810897 3.668787 2.515055 2.136799 3.046955 14 H 3.498515 4.155507 3.692725 2.143461 2.446822 15 C 2.520008 3.441472 2.709977 3.075302 3.598345 16 H 2.751013 3.761001 3.059107 2.732096 3.141917 17 H 2.756226 3.708830 2.492943 3.428029 4.188990 18 H 3.473466 4.273166 3.708771 4.066482 4.439763 19 O 2.428351 2.649631 2.590029 3.775931 4.273683 20 O 2.845994 2.469503 3.132574 4.240404 4.594020 21 H 3.630996 3.284432 4.011995 4.943836 5.166846 11 12 13 14 15 11 C 0.000000 12 H 1.098018 0.000000 13 H 1.092908 1.751782 0.000000 14 H 1.088774 1.759244 1.768700 0.000000 15 C 3.878576 4.731370 3.562688 4.471938 0.000000 16 H 3.374416 4.370351 3.115477 3.742340 1.088979 17 H 3.910223 4.657914 3.331633 4.615372 1.088715 18 H 4.929992 5.809218 4.609802 5.447012 1.088679 19 O 4.866174 5.342862 4.753135 5.730995 2.303190 20 O 5.431949 5.697071 5.526106 6.334500 3.614785 21 H 6.218265 6.554328 6.324512 7.061124 3.997715 16 17 18 19 20 16 H 0.000000 17 H 1.768428 0.000000 18 H 1.771126 1.770121 0.000000 19 O 3.269725 2.514417 2.572770 0.000000 20 O 4.459614 3.867308 3.907483 1.427678 0.000000 21 H 4.869308 4.372081 4.044942 1.870651 0.959993 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.145414 -0.247498 1.978820 2 6 0 0.903236 0.663892 1.435758 3 1 0 0.072744 1.152252 1.941726 4 1 0 1.760970 1.335548 1.467330 5 6 0 0.533071 0.359776 -0.007754 6 6 0 -0.578330 -0.699904 -0.119906 7 1 0 -0.190359 -1.623710 0.320421 8 1 0 -0.732582 -0.897985 -1.182132 9 6 0 -1.864358 -0.317786 0.519163 10 1 0 -1.891132 -0.184722 1.592480 11 6 0 -3.144560 -0.352438 -0.228330 12 1 0 -3.485126 -1.381550 -0.403226 13 1 0 -3.038705 0.105113 -1.215188 14 1 0 -3.942128 0.162966 0.304279 15 6 0 0.148464 1.628550 -0.752766 16 1 0 -0.764097 2.037412 -0.321560 17 1 0 -0.031244 1.411905 -1.804465 18 1 0 0.937483 2.374999 -0.678700 19 8 0 1.687014 -0.085346 -0.742336 20 8 0 2.206332 -1.285471 -0.169384 21 1 0 3.026845 -0.970726 0.216983 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1709016 1.1979570 1.1163212 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.1547990622 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 411.1415456983 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.014297 -0.000846 -0.003410 Ang= 1.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795003840 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000244365 -0.000488787 0.000401625 2 6 0.000044886 -0.000276345 0.000121009 3 1 -0.000462178 0.000207201 0.000415216 4 1 0.000403228 0.000287901 0.000046277 5 6 0.000772402 -0.000031233 -0.000339231 6 6 0.000061749 -0.000295061 0.000033668 7 1 0.000352478 -0.000461300 0.000255705 8 1 0.000022874 -0.000254893 -0.000526499 9 6 -0.000091125 -0.000447134 0.000523502 10 1 0.000038412 0.000101058 0.000552306 11 6 -0.000008476 0.000359658 0.000023442 12 1 -0.000251061 -0.000510109 -0.000222210 13 1 -0.000060417 0.000286316 -0.000566668 14 1 -0.000463624 0.000204681 0.000222865 15 6 0.000204027 0.000060502 -0.000208143 16 1 -0.000277965 0.000094769 0.000162255 17 1 -0.000075819 0.000059587 -0.000619710 18 1 0.000392355 0.000393128 -0.000068646 19 8 0.000728845 -0.000626844 -0.000103605 20 8 -0.002740537 0.000344998 -0.000929471 21 1 0.001165582 0.000991905 0.000826313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740537 RMS 0.000536827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749518 RMS 0.000501490 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.82D-04 DEPred=-2.25D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.3135D-01 Trust test= 8.08D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00238 0.00336 0.00351 0.00498 0.00737 Eigenvalues --- 0.00839 0.00858 0.00988 0.03919 0.04139 Eigenvalues --- 0.05479 0.05541 0.05573 0.05678 0.05715 Eigenvalues --- 0.05729 0.07062 0.07075 0.07222 0.09608 Eigenvalues --- 0.13013 0.15477 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16054 0.16102 0.16125 0.16920 0.22029 Eigenvalues --- 0.22134 0.25993 0.27729 0.29252 0.29842 Eigenvalues --- 0.32656 0.32980 0.33200 0.33571 0.33771 Eigenvalues --- 0.33956 0.34066 0.34124 0.34188 0.34207 Eigenvalues --- 0.34233 0.34276 0.34885 0.35805 0.37581 Eigenvalues --- 0.40965 0.54368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.49649034D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84591 0.15409 Iteration 1 RMS(Cart)= 0.02581912 RMS(Int)= 0.00098900 Iteration 2 RMS(Cart)= 0.00098165 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00066 0.00020 0.00089 0.00109 2.05750 R2 2.05643 0.00064 0.00039 0.00025 0.00064 2.05707 R3 2.05956 0.00050 0.00017 0.00058 0.00075 2.06031 R4 2.87415 0.00095 -0.00049 0.00398 0.00349 2.87764 R5 2.90963 0.00095 -0.00056 0.00434 0.00378 2.91342 R6 2.87385 0.00080 -0.00019 0.00266 0.00246 2.87631 R7 2.71840 -0.00079 0.00032 -0.00298 -0.00266 2.71574 R8 2.06822 0.00061 0.00030 0.00048 0.00078 2.06900 R9 2.06262 0.00055 0.00023 0.00054 0.00077 2.06339 R10 2.80819 0.00095 -0.00005 0.00238 0.00233 2.81052 R11 2.04443 0.00056 0.00029 0.00034 0.00063 2.04506 R12 2.80219 0.00095 0.00015 0.00172 0.00188 2.80407 R13 2.07495 0.00059 0.00028 0.00049 0.00078 2.07573 R14 2.06530 0.00063 0.00022 0.00075 0.00097 2.06626 R15 2.05748 0.00055 0.00026 0.00039 0.00066 2.05814 R16 2.05787 0.00033 0.00024 -0.00004 0.00020 2.05807 R17 2.05737 0.00060 0.00022 0.00069 0.00091 2.05828 R18 2.05731 0.00055 0.00022 0.00056 0.00077 2.05808 R19 2.69792 -0.00174 0.00237 -0.01175 -0.00938 2.68854 R20 1.81412 0.00164 0.00053 0.00073 0.00127 1.81539 A1 1.88984 -0.00012 0.00038 -0.00165 -0.00126 1.88858 A2 1.90343 -0.00010 -0.00013 -0.00039 -0.00052 1.90291 A3 1.93943 0.00014 -0.00036 0.00176 0.00139 1.94082 A4 1.88660 -0.00003 0.00039 -0.00117 -0.00078 1.88582 A5 1.92333 0.00013 -0.00017 0.00131 0.00115 1.92448 A6 1.92012 -0.00002 -0.00008 0.00002 -0.00006 1.92006 A7 1.96321 -0.00038 -0.00015 -0.00138 -0.00153 1.96168 A8 1.93873 0.00021 0.00066 0.00079 0.00145 1.94018 A9 1.92975 0.00005 -0.00005 -0.00149 -0.00154 1.92821 A10 1.93473 0.00038 0.00053 0.00196 0.00249 1.93723 A11 1.90591 -0.00007 -0.00057 -0.00061 -0.00118 1.90473 A12 1.78326 -0.00017 -0.00047 0.00090 0.00043 1.78369 A13 1.87103 -0.00008 -0.00057 0.00088 0.00031 1.87134 A14 1.87318 -0.00013 0.00016 -0.00080 -0.00064 1.87254 A15 2.00025 0.00016 -0.00036 0.00168 0.00132 2.00157 A16 1.86341 -0.00002 0.00023 -0.00136 -0.00113 1.86228 A17 1.92923 -0.00006 -0.00001 -0.00055 -0.00055 1.92867 A18 1.92078 0.00011 0.00056 -0.00005 0.00051 1.92129 A19 2.07111 -0.00013 -0.00016 0.00070 0.00049 2.07159 A20 2.12274 0.00013 -0.00006 0.00108 0.00097 2.12372 A21 2.07329 0.00002 -0.00033 0.00206 0.00169 2.07498 A22 1.94977 0.00012 0.00010 0.00029 0.00039 1.95016 A23 1.94097 0.00012 0.00028 -0.00034 -0.00006 1.94090 A24 1.95495 0.00007 -0.00042 0.00170 0.00127 1.95622 A25 1.85313 -0.00013 0.00009 -0.00095 -0.00086 1.85227 A26 1.86961 -0.00010 -0.00002 -0.00036 -0.00038 1.86922 A27 1.89071 -0.00011 -0.00002 -0.00048 -0.00050 1.89021 A28 1.90836 -0.00010 -0.00045 0.00086 0.00041 1.90877 A29 1.92726 0.00022 0.00011 0.00079 0.00089 1.92815 A30 1.93415 0.00008 -0.00011 0.00068 0.00057 1.93472 A31 1.89536 -0.00004 0.00015 -0.00053 -0.00038 1.89498 A32 1.89966 0.00001 0.00017 -0.00050 -0.00033 1.89933 A33 1.89841 -0.00017 0.00015 -0.00135 -0.00121 1.89721 A34 1.92513 -0.00275 -0.00365 0.00200 -0.00165 1.92348 A35 1.76890 -0.00082 -0.00440 0.00931 0.00491 1.77381 D1 0.92720 -0.00018 0.00230 -0.00267 -0.00037 0.92683 D2 3.10744 0.00021 0.00340 -0.00051 0.00289 3.11033 D3 -1.20864 0.00015 0.00317 0.00017 0.00335 -1.20530 D4 -1.16766 -0.00020 0.00216 -0.00261 -0.00045 -1.16811 D5 1.01258 0.00018 0.00326 -0.00045 0.00281 1.01539 D6 2.97968 0.00012 0.00304 0.00023 0.00327 2.98295 D7 3.03697 -0.00023 0.00184 -0.00199 -0.00015 3.03682 D8 -1.06597 0.00016 0.00294 0.00017 0.00310 -1.06287 D9 0.90113 0.00010 0.00271 0.00085 0.00356 0.90469 D10 -1.08459 0.00009 -0.00230 -0.01054 -0.01284 -1.09743 D11 -3.08101 0.00021 -0.00237 -0.00902 -0.01139 -3.09240 D12 1.06342 0.00005 -0.00297 -0.00947 -0.01244 1.05098 D13 3.01616 -0.00020 -0.00347 -0.01206 -0.01553 3.00063 D14 1.01974 -0.00008 -0.00354 -0.01053 -0.01407 1.00567 D15 -1.11901 -0.00023 -0.00414 -0.01098 -0.01512 -1.13414 D16 1.06465 -0.00015 -0.00288 -0.01383 -0.01671 1.04795 D17 -0.93177 -0.00004 -0.00295 -0.01231 -0.01525 -0.94702 D18 -3.07052 -0.00019 -0.00355 -0.01275 -0.01630 -3.08683 D19 -1.14199 0.00005 -0.00078 0.00294 0.00216 -1.13984 D20 3.05676 0.00003 -0.00075 0.00257 0.00183 3.05859 D21 0.95201 0.00005 -0.00093 0.00330 0.00237 0.95438 D22 1.05419 0.00000 -0.00008 0.00320 0.00312 1.05731 D23 -1.03024 -0.00002 -0.00005 0.00283 0.00279 -1.02745 D24 -3.13500 -0.00001 -0.00023 0.00356 0.00333 -3.13166 D25 3.08302 -0.00001 -0.00076 0.00382 0.00306 3.08608 D26 0.99859 -0.00003 -0.00072 0.00345 0.00273 1.00132 D27 -1.10617 -0.00002 -0.00091 0.00418 0.00327 -1.10289 D28 1.06789 -0.00015 -0.00027 0.00481 0.00454 1.07242 D29 -1.10114 0.00035 0.00034 0.00798 0.00832 -1.09282 D30 3.13245 0.00003 0.00021 0.00555 0.00576 3.13821 D31 -1.13220 -0.00005 0.00161 -0.01322 -0.01162 -1.14382 D32 2.20327 -0.00020 0.00474 -0.03640 -0.03165 2.17162 D33 0.98418 -0.00009 0.00060 -0.01128 -0.01068 0.97349 D34 -1.96354 -0.00024 0.00374 -0.03446 -0.03072 -1.99426 D35 3.03821 -0.00008 0.00122 -0.01331 -0.01209 3.02611 D36 0.09049 -0.00023 0.00436 -0.03649 -0.03212 0.05836 D37 1.26908 0.00001 -0.00076 0.00432 0.00356 1.27264 D38 -0.79804 0.00002 -0.00113 0.00556 0.00443 -0.79360 D39 -2.91652 0.00002 -0.00101 0.00524 0.00423 -2.91230 D40 -1.67840 -0.00012 0.00236 -0.01873 -0.01638 -1.69478 D41 2.53766 -0.00011 0.00199 -0.01749 -0.01551 2.52216 D42 0.41918 -0.00011 0.00211 -0.01782 -0.01571 0.40347 D43 -1.91508 0.00060 0.00181 0.09873 0.10055 -1.81454 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.148363 0.001800 NO RMS Displacement 0.026016 0.001200 NO Predicted change in Energy=-7.391622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.149669 -0.303297 1.960852 2 6 0 0.913205 0.621565 1.437244 3 1 0 0.086496 1.104078 1.955595 4 1 0 1.775622 1.286957 1.483908 5 6 0 0.540460 0.352651 -0.014517 6 6 0 -0.579234 -0.698648 -0.148435 7 1 0 -0.192066 -1.638227 0.259025 8 1 0 -0.743739 -0.863413 -1.215222 9 6 0 -1.858702 -0.331183 0.514800 10 1 0 -1.878130 -0.242187 1.593156 11 6 0 -3.141441 -0.298496 -0.230398 12 1 0 -3.503462 -1.309459 -0.461572 13 1 0 -3.027697 0.210519 -1.191404 14 1 0 -3.928527 0.202880 0.331120 15 6 0 0.167581 1.641148 -0.733862 16 1 0 -0.740380 2.050801 -0.293523 17 1 0 -0.015439 1.448542 -1.790155 18 1 0 0.964261 2.378535 -0.646267 19 8 0 1.690492 -0.087027 -0.755726 20 8 0 2.190123 -1.303098 -0.211984 21 1 0 2.965157 -0.997421 0.266302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088784 0.000000 3 H 1.763822 1.088556 0.000000 4 H 1.774318 1.090270 1.763259 0.000000 5 C 2.168753 1.522782 2.156866 2.154955 0.000000 6 C 2.755812 2.546510 2.849554 3.486046 1.541713 7 H 2.545292 2.777856 3.236694 3.732136 2.138929 8 H 3.739809 3.462109 3.822878 4.272772 2.137679 9 C 3.337984 3.072800 2.814189 4.094614 2.550252 10 H 3.050656 2.926077 2.409055 3.962338 2.964460 11 C 4.818218 4.479698 4.143110 5.443346 3.745263 12 H 5.341548 5.180860 4.955367 6.196370 4.394972 13 H 5.258433 4.754940 4.516664 5.602490 3.759922 14 H 5.357267 4.984092 4.423967 5.919583 4.484835 15 C 3.465090 2.511813 2.743757 2.762201 1.522078 16 H 3.767794 2.787941 2.576536 3.173797 2.145253 17 H 4.300753 3.458667 3.762937 3.735438 2.159373 18 H 3.744819 2.725907 3.027276 2.527349 2.164006 19 O 2.778319 2.432158 3.367907 2.628885 1.437108 20 O 2.608326 2.838098 3.862401 3.123499 2.345610 21 H 2.578624 2.864040 3.944198 2.848849 2.789392 6 7 8 9 10 6 C 0.000000 7 H 1.094866 0.000000 8 H 1.091899 1.754447 0.000000 9 C 1.487262 2.133415 2.125884 0.000000 10 H 2.220051 2.563522 3.091884 1.082197 0.000000 11 C 2.594561 3.276160 2.652920 1.483849 2.219115 12 H 3.003707 3.404804 2.895343 2.148386 2.828901 13 H 2.812355 3.682717 2.523957 2.138018 3.046346 14 H 3.501498 4.166055 3.697435 2.145492 2.448458 15 C 2.524896 3.445210 2.708328 3.091127 3.625865 16 H 2.757986 3.770264 3.056499 2.752795 3.179910 17 H 2.761075 3.709243 2.491206 3.446427 4.216038 18 H 3.478400 4.276801 3.708262 4.081638 4.467929 19 O 2.427867 2.641963 2.596035 3.777648 4.275089 20 O 2.835266 2.451324 3.131670 4.226797 4.575450 21 H 3.581058 3.221606 3.996096 4.875986 5.078222 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.093420 1.751953 0.000000 14 H 1.089121 1.759606 1.769077 0.000000 15 C 3.868504 4.717709 3.530701 4.470000 0.000000 16 H 3.359804 4.353644 3.069959 3.737549 1.089086 17 H 3.906005 4.640906 3.311330 4.622093 1.089196 18 H 4.918967 5.796203 4.575281 5.443173 1.089088 19 O 4.865004 5.343971 4.747595 5.730502 2.303546 20 O 5.425416 5.699057 5.520502 6.324619 3.609933 21 H 6.166502 6.516916 6.284769 6.997699 3.973513 16 17 18 19 20 16 H 0.000000 17 H 1.768662 0.000000 18 H 1.771338 1.770079 0.000000 19 O 3.270027 2.517581 2.572623 0.000000 20 O 4.454563 3.863502 3.904582 1.422714 0.000000 21 H 4.830742 4.369863 4.029075 1.870329 0.960663 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.144157 -0.291536 1.972126 2 6 0 0.898760 0.631205 1.448887 3 1 0 0.065167 1.103744 1.965399 4 1 0 1.753466 1.306243 1.498790 5 6 0 0.533246 0.359789 -0.004247 6 6 0 -0.574108 -0.703935 -0.142582 7 1 0 -0.177518 -1.639555 0.264927 8 1 0 -0.733679 -0.869305 -1.210025 9 6 0 -1.859545 -0.351722 0.517378 10 1 0 -1.883071 -0.264208 1.595773 11 6 0 -3.140428 -0.332660 -0.231477 12 1 0 -3.490336 -1.347378 -0.464839 13 1 0 -3.029686 0.178727 -1.191574 14 1 0 -3.934737 0.159138 0.328338 15 6 0 0.147895 1.644829 -0.723203 16 1 0 -0.765897 2.043685 -0.285019 17 1 0 -0.029905 1.451398 -1.780237 18 1 0 0.935937 2.391067 -0.632477 19 8 0 1.690295 -0.066004 -0.742635 20 8 0 2.202074 -1.276986 -0.198833 21 1 0 2.972228 -0.963130 0.282032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1676792 1.2009249 1.1196508 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.3314541700 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 411.3181455967 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011868 0.000301 0.000000 Ang= -1.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795071901 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039271 -0.000336396 0.000230534 2 6 -0.000084287 0.000072659 -0.000329011 3 1 -0.000300184 0.000038243 0.000213873 4 1 0.000274495 0.000224982 -0.000024856 5 6 -0.000504847 0.000184425 -0.000037367 6 6 -0.000377501 -0.000010669 0.000192565 7 1 0.000311967 0.000139010 0.000231755 8 1 -0.000009549 -0.000126589 -0.000287468 9 6 0.000156049 -0.000124480 0.000019138 10 1 -0.000008455 -0.000049000 0.000251687 11 6 0.000186753 0.000225012 0.000008016 12 1 -0.000088863 -0.000250704 -0.000136805 13 1 -0.000052274 0.000196372 -0.000303816 14 1 -0.000194030 0.000116396 0.000194882 15 6 0.000016064 -0.000336725 0.000196025 16 1 -0.000255741 0.000096281 0.000174031 17 1 0.000019302 -0.000088481 -0.000243074 18 1 0.000238259 0.000147742 0.000041648 19 8 0.000450548 0.000555929 -0.000667385 20 8 -0.000867768 -0.001197179 -0.000199603 21 1 0.001129330 0.000523171 0.000475231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197179 RMS 0.000337085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001313882 RMS 0.000224322 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.81D-05 DEPred=-7.39D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8702D-01 Trust test= 9.21D-01 RLast= 1.29D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00336 0.00351 0.00421 0.00774 Eigenvalues --- 0.00838 0.00866 0.01049 0.03915 0.04195 Eigenvalues --- 0.05496 0.05528 0.05566 0.05686 0.05721 Eigenvalues --- 0.05781 0.07040 0.07064 0.07227 0.09657 Eigenvalues --- 0.13071 0.15663 0.15903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16054 0.16113 0.16314 0.17256 0.22037 Eigenvalues --- 0.22147 0.27437 0.27831 0.29334 0.30686 Eigenvalues --- 0.32882 0.33016 0.33291 0.33734 0.33928 Eigenvalues --- 0.33990 0.34063 0.34142 0.34199 0.34212 Eigenvalues --- 0.34256 0.34404 0.34733 0.35138 0.36059 Eigenvalues --- 0.42437 0.53555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03518580D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92533 0.09765 -0.02297 Iteration 1 RMS(Cart)= 0.01668554 RMS(Int)= 0.00013422 Iteration 2 RMS(Cart)= 0.00019102 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05750 0.00039 -0.00011 0.00121 0.00110 2.05860 R2 2.05707 0.00035 -0.00011 0.00095 0.00084 2.05791 R3 2.06031 0.00035 -0.00008 0.00099 0.00091 2.06122 R4 2.87764 0.00005 -0.00019 0.00110 0.00091 2.87855 R5 2.91342 -0.00004 -0.00020 0.00083 0.00063 2.91405 R6 2.87631 -0.00024 -0.00016 -0.00013 -0.00029 2.87602 R7 2.71574 0.00081 0.00015 0.00045 0.00060 2.71634 R8 2.06900 0.00008 -0.00010 0.00031 0.00021 2.06920 R9 2.06339 0.00030 -0.00009 0.00089 0.00079 2.06419 R10 2.81052 0.00004 -0.00017 0.00065 0.00048 2.81100 R11 2.04506 0.00025 -0.00009 0.00067 0.00058 2.04564 R12 2.80407 0.00025 -0.00016 0.00104 0.00088 2.80495 R13 2.07573 0.00029 -0.00010 0.00083 0.00073 2.07646 R14 2.06626 0.00035 -0.00011 0.00108 0.00097 2.06724 R15 2.05814 0.00029 -0.00009 0.00079 0.00071 2.05885 R16 2.05807 0.00032 -0.00005 0.00072 0.00067 2.05875 R17 2.05828 0.00025 -0.00010 0.00079 0.00069 2.05897 R18 2.05808 0.00028 -0.00009 0.00081 0.00072 2.05880 R19 2.68854 0.00077 0.00035 -0.00243 -0.00209 2.68645 R20 1.81539 0.00131 -0.00017 0.00227 0.00209 1.81749 A1 1.88858 -0.00009 0.00004 -0.00147 -0.00143 1.88715 A2 1.90291 0.00005 0.00006 0.00049 0.00055 1.90346 A3 1.94082 0.00001 -0.00005 0.00033 0.00029 1.94110 A4 1.88582 0.00004 0.00000 0.00030 0.00031 1.88612 A5 1.92448 0.00001 -0.00006 0.00026 0.00020 1.92467 A6 1.92006 -0.00003 0.00002 0.00006 0.00008 1.92014 A7 1.96168 -0.00014 0.00014 -0.00169 -0.00155 1.96013 A8 1.94018 0.00003 -0.00021 -0.00001 -0.00022 1.93996 A9 1.92821 0.00006 0.00012 0.00039 0.00051 1.92872 A10 1.93723 0.00001 -0.00027 0.00027 0.00001 1.93723 A11 1.90473 0.00012 0.00017 0.00106 0.00123 1.90596 A12 1.78369 -0.00007 0.00004 0.00021 0.00025 1.78393 A13 1.87134 -0.00014 0.00006 -0.00135 -0.00129 1.87005 A14 1.87254 0.00000 0.00002 -0.00046 -0.00044 1.87210 A15 2.00157 -0.00017 -0.00005 -0.00072 -0.00076 2.00081 A16 1.86228 0.00005 0.00005 0.00074 0.00079 1.86307 A17 1.92867 0.00018 0.00004 0.00077 0.00081 1.92949 A18 1.92129 0.00009 -0.00012 0.00104 0.00092 1.92221 A19 2.07159 -0.00006 -0.00001 0.00034 0.00029 2.07189 A20 2.12372 0.00006 -0.00006 0.00076 0.00066 2.12438 A21 2.07498 0.00001 -0.00008 0.00126 0.00115 2.07613 A22 1.95016 0.00005 -0.00004 0.00036 0.00032 1.95048 A23 1.94090 0.00012 -0.00004 0.00052 0.00048 1.94139 A24 1.95622 -0.00009 -0.00003 -0.00009 -0.00013 1.95609 A25 1.85227 -0.00006 0.00005 -0.00049 -0.00044 1.85183 A26 1.86922 0.00002 0.00003 -0.00002 0.00001 1.86924 A27 1.89021 -0.00003 0.00004 -0.00034 -0.00030 1.88991 A28 1.90877 -0.00003 0.00004 0.00001 0.00004 1.90881 A29 1.92815 -0.00005 -0.00008 -0.00002 -0.00010 1.92805 A30 1.93472 -0.00007 -0.00003 -0.00031 -0.00033 1.93439 A31 1.89498 0.00007 0.00001 0.00049 0.00050 1.89548 A32 1.89933 0.00005 0.00000 0.00017 0.00017 1.89950 A33 1.89721 0.00004 0.00007 -0.00032 -0.00025 1.89695 A34 1.92348 0.00014 0.00067 -0.00030 0.00037 1.92385 A35 1.77381 -0.00025 0.00029 0.00043 0.00072 1.77454 D1 0.92683 0.00001 -0.00031 0.00100 0.00068 0.92751 D2 3.11033 -0.00006 -0.00072 0.00007 -0.00066 3.10967 D3 -1.20530 -0.00009 -0.00072 0.00054 -0.00019 -1.20548 D4 -1.16811 0.00011 -0.00029 0.00246 0.00217 -1.16594 D5 1.01539 0.00004 -0.00070 0.00152 0.00083 1.01622 D6 2.98295 0.00000 -0.00070 0.00200 0.00130 2.98425 D7 3.03682 0.00006 -0.00026 0.00188 0.00162 3.03844 D8 -1.06287 -0.00001 -0.00067 0.00095 0.00028 -1.06259 D9 0.90469 -0.00004 -0.00067 0.00142 0.00075 0.90544 D10 -1.09743 -0.00004 0.00130 -0.00192 -0.00061 -1.09805 D11 -3.09240 -0.00003 0.00120 -0.00190 -0.00069 -3.09309 D12 1.05098 -0.00004 0.00137 -0.00241 -0.00104 1.04994 D13 3.00063 0.00002 0.00168 -0.00083 0.00084 3.00148 D14 1.00567 0.00003 0.00158 -0.00081 0.00077 1.00644 D15 -1.13414 0.00002 0.00175 -0.00133 0.00042 -1.13372 D16 1.04795 0.00003 0.00168 -0.00181 -0.00014 1.04781 D17 -0.94702 0.00004 0.00158 -0.00179 -0.00021 -0.94723 D18 -3.08683 0.00004 0.00175 -0.00231 -0.00056 -3.08739 D19 -1.13984 0.00008 -0.00004 0.00115 0.00110 -1.13873 D20 3.05859 0.00004 -0.00002 0.00055 0.00053 3.05912 D21 0.95438 0.00007 -0.00004 0.00117 0.00113 0.95551 D22 1.05731 -0.00008 -0.00022 -0.00086 -0.00108 1.05622 D23 -1.02745 -0.00011 -0.00020 -0.00146 -0.00166 -1.02911 D24 -3.13166 -0.00008 -0.00021 -0.00084 -0.00105 -3.13272 D25 3.08608 0.00003 -0.00012 0.00059 0.00047 3.08655 D26 1.00132 -0.00001 -0.00010 -0.00001 -0.00010 1.00121 D27 -1.10289 0.00002 -0.00011 0.00061 0.00050 -1.10239 D28 1.07242 -0.00011 -0.00030 -0.00559 -0.00588 1.06654 D29 -1.09282 -0.00006 -0.00067 -0.00444 -0.00512 -1.09793 D30 3.13821 -0.00008 -0.00046 -0.00531 -0.00577 3.13244 D31 -1.14382 -0.00008 0.00063 -0.01766 -0.01704 -1.16085 D32 2.17162 -0.00016 0.00166 -0.03354 -0.03188 2.13974 D33 0.97349 -0.00026 0.00071 -0.01936 -0.01865 0.95484 D34 -1.99426 -0.00034 0.00174 -0.03524 -0.03350 -2.02776 D35 3.02611 -0.00004 0.00072 -0.01734 -0.01662 3.00949 D36 0.05836 -0.00012 0.00175 -0.03322 -0.03147 0.02689 D37 1.27264 0.00000 -0.00015 0.00073 0.00058 1.27323 D38 -0.79360 -0.00003 -0.00016 0.00076 0.00060 -0.79300 D39 -2.91230 -0.00001 -0.00016 0.00089 0.00073 -2.91156 D40 -1.69478 -0.00007 0.00087 -0.01509 -0.01422 -1.70900 D41 2.52216 -0.00010 0.00086 -0.01506 -0.01420 2.50796 D42 0.40347 -0.00008 0.00086 -0.01493 -0.01407 0.38940 D43 -1.81454 -0.00030 -0.00778 -0.01037 -0.01815 -1.83269 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.072215 0.001800 NO RMS Displacement 0.016708 0.001200 NO Predicted change in Energy=-2.263159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.149911 -0.299924 1.963642 2 6 0 0.908754 0.622425 1.436542 3 1 0 0.078621 1.101152 1.953863 4 1 0 1.767530 1.293404 1.481594 5 6 0 0.537854 0.347035 -0.014982 6 6 0 -0.577399 -0.710110 -0.143689 7 1 0 -0.184261 -1.645775 0.267341 8 1 0 -0.742013 -0.879453 -1.210172 9 6 0 -1.857443 -0.345125 0.520379 10 1 0 -1.879627 -0.267657 1.599879 11 6 0 -3.135921 -0.281338 -0.231032 12 1 0 -3.507763 -1.282922 -0.487859 13 1 0 -3.011777 0.248733 -1.179876 14 1 0 -3.920940 0.215643 0.337962 15 6 0 0.157892 1.631301 -0.737856 16 1 0 -0.752165 2.037761 -0.298005 17 1 0 -0.024319 1.434516 -1.793896 18 1 0 0.951311 2.373058 -0.652824 19 8 0 1.690309 -0.088970 -0.755208 20 8 0 2.200909 -1.295777 -0.203952 21 1 0 2.984787 -0.982755 0.257087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089366 0.000000 3 H 1.763738 1.089001 0.000000 4 H 1.775533 1.090751 1.764203 0.000000 5 C 2.169821 1.523262 2.157762 2.155796 0.000000 6 C 2.755485 2.545865 2.847939 3.486302 1.542048 7 H 2.543377 2.776048 3.234049 3.731309 2.138328 8 H 3.740098 3.462047 3.821957 4.273724 2.137946 9 C 3.336051 3.070400 2.809794 4.092572 2.550127 10 H 3.051470 2.931552 2.415301 3.968962 2.971504 11 C 4.815111 4.467324 4.125327 5.427406 3.733384 12 H 5.354444 5.180665 4.950552 6.192327 4.387185 13 H 5.244271 4.728198 4.483024 5.569249 3.737181 14 H 5.349970 4.969738 4.403607 5.901538 4.474671 15 C 3.465808 2.511898 2.744576 2.762438 1.521926 16 H 3.767985 2.787558 2.576500 3.173311 2.145415 17 H 4.301882 3.459168 3.763964 3.736237 2.159441 18 H 3.745686 2.726164 3.028886 2.527371 2.163921 19 O 2.780049 2.433244 3.369421 2.630628 1.437424 20 O 2.606681 2.835557 3.860770 3.119734 2.345270 21 H 2.597183 2.877087 3.958222 2.856927 2.798186 6 7 8 9 10 6 C 0.000000 7 H 1.094976 0.000000 8 H 1.092320 1.755387 0.000000 9 C 1.487519 2.134305 2.127086 0.000000 10 H 2.220718 2.559127 3.092709 1.082504 0.000000 11 C 2.595671 3.289736 2.654666 1.484315 2.220517 12 H 3.005594 3.427486 2.886849 2.149316 2.835531 13 H 2.814118 3.698438 2.534866 2.139164 3.045564 14 H 3.502609 4.175241 3.701558 2.146102 2.448055 15 C 2.525054 3.444811 2.708653 3.090469 3.636281 16 H 2.757744 3.769691 3.056516 2.751279 3.191878 17 H 2.761974 3.709780 2.492041 3.447221 4.225786 18 H 3.478807 4.276358 3.709017 4.080934 4.479091 19 O 2.429459 2.642585 2.597700 3.778794 4.280515 20 O 2.840006 2.456349 3.137929 4.230676 4.578385 21 H 3.595015 3.237679 4.006565 4.891124 5.096762 11 12 13 14 15 11 C 0.000000 12 H 1.098816 0.000000 13 H 1.093935 1.752386 0.000000 14 H 1.089495 1.760225 1.769606 0.000000 15 C 3.842430 4.689587 3.486213 4.449534 0.000000 16 H 3.326409 4.319294 3.013994 3.710216 1.089442 17 H 3.881851 4.607014 3.272309 4.605880 1.089562 18 H 4.891747 5.768599 4.527317 5.419864 1.089470 19 O 4.858422 5.340126 4.733286 5.724852 2.303896 20 O 5.432455 5.715742 5.523588 6.328910 3.609260 21 H 6.180074 6.542037 6.288100 7.009406 3.976749 16 17 18 19 20 16 H 0.000000 17 H 1.769564 0.000000 18 H 1.772047 1.770525 0.000000 19 O 3.270734 2.517902 2.572583 0.000000 20 O 4.454432 3.864460 3.901708 1.421610 0.000000 21 H 4.836988 4.370863 4.027958 1.870632 0.961772 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.145187 -0.308451 1.969621 2 6 0 0.891721 0.617579 1.454896 3 1 0 0.053146 1.076529 1.976508 4 1 0 1.740267 1.300555 1.511915 5 6 0 0.528888 0.357283 -0.001444 6 6 0 -0.570119 -0.714409 -0.148307 7 1 0 -0.164177 -1.649848 0.250613 8 1 0 -0.729310 -0.871063 -1.217550 9 6 0 -1.857253 -0.377950 0.517121 10 1 0 -1.883502 -0.316114 1.597538 11 6 0 -3.134507 -0.322557 -0.237030 12 1 0 -3.490672 -1.325825 -0.509053 13 1 0 -3.015724 0.222686 -1.177931 14 1 0 -3.928386 0.154583 0.336637 15 6 0 0.131763 1.645862 -0.707216 16 1 0 -0.785440 2.032467 -0.264319 17 1 0 -0.044642 1.461360 -1.766454 18 1 0 0.913795 2.398062 -0.609412 19 8 0 1.689713 -0.051002 -0.744396 20 8 0 2.216769 -1.257763 -0.208751 21 1 0 2.994644 -0.939673 0.258940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1802307 1.2004571 1.1212638 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.3771769044 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 411.3638432039 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005853 0.000098 -0.002141 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795108846 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006475 -0.000006110 -0.000065930 2 6 0.000018276 0.000005227 -0.000141102 3 1 -0.000103519 0.000007751 -0.000038954 4 1 0.000041743 -0.000005690 0.000002571 5 6 -0.000347495 0.000322217 0.000405429 6 6 -0.000196426 -0.000277500 0.000011466 7 1 0.000136436 0.000245119 0.000176093 8 1 -0.000043557 -0.000100822 -0.000012016 9 6 0.000094704 -0.000154027 -0.000033029 10 1 -0.000039052 -0.000118517 -0.000028448 11 6 0.000120186 0.000213101 0.000011546 12 1 0.000053994 -0.000002902 -0.000061646 13 1 -0.000036223 0.000079149 -0.000055222 14 1 -0.000005542 0.000004710 0.000057330 15 6 0.000061094 -0.000159394 0.000030993 16 1 -0.000055713 0.000021678 0.000047808 17 1 0.000018599 -0.000022770 -0.000026396 18 1 0.000022607 0.000010179 0.000027182 19 8 -0.000022321 0.001232871 -0.000833488 20 8 0.000185451 -0.001572462 0.000566650 21 1 0.000090284 0.000278193 -0.000040837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572462 RMS 0.000307720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399646 RMS 0.000172442 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.26D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 8.4853D-01 2.1481D-01 Trust test= 1.63D+00 RLast= 7.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00082 0.00245 0.00337 0.00354 0.00678 Eigenvalues --- 0.00839 0.00858 0.01138 0.03935 0.04354 Eigenvalues --- 0.05489 0.05560 0.05585 0.05680 0.05720 Eigenvalues --- 0.05767 0.07062 0.07111 0.07224 0.09671 Eigenvalues --- 0.13039 0.15802 0.15951 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16090 0.16197 0.16804 0.17050 0.22026 Eigenvalues --- 0.22226 0.27785 0.28504 0.29391 0.30456 Eigenvalues --- 0.32802 0.33012 0.33283 0.33607 0.33817 Eigenvalues --- 0.33967 0.34078 0.34131 0.34195 0.34210 Eigenvalues --- 0.34251 0.34323 0.34882 0.36137 0.41828 Eigenvalues --- 0.43659 0.68680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.14352464D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.25637 -1.98857 -0.18844 -0.07936 Iteration 1 RMS(Cart)= 0.10145399 RMS(Int)= 0.00756587 Iteration 2 RMS(Cart)= 0.01556038 RMS(Int)= 0.00029072 Iteration 3 RMS(Cart)= 0.00018640 RMS(Int)= 0.00026912 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 -0.00002 0.00267 0.00132 0.00400 2.06260 R2 2.05791 0.00006 0.00187 0.00127 0.00314 2.06105 R3 2.06122 0.00003 0.00216 0.00137 0.00353 2.06475 R4 2.87855 -0.00024 0.00324 0.00095 0.00419 2.88274 R5 2.91405 0.00001 0.00273 0.00342 0.00615 2.92020 R6 2.87602 -0.00018 0.00011 -0.00088 -0.00076 2.87526 R7 2.71634 0.00038 0.00047 0.00096 0.00144 2.71777 R8 2.06920 -0.00009 0.00052 -0.00077 -0.00025 2.06896 R9 2.06419 0.00003 0.00188 0.00124 0.00312 2.06731 R10 2.81100 -0.00021 0.00174 -0.00028 0.00146 2.81246 R11 2.04564 -0.00004 0.00133 0.00017 0.00150 2.04713 R12 2.80495 -0.00008 0.00241 0.00089 0.00330 2.80825 R13 2.07646 0.00000 0.00171 0.00070 0.00241 2.07888 R14 2.06724 0.00008 0.00234 0.00202 0.00436 2.07160 R15 2.05885 0.00004 0.00163 0.00098 0.00261 2.06146 R16 2.05875 0.00007 0.00145 0.00107 0.00252 2.06127 R17 2.05897 0.00003 0.00169 0.00114 0.00283 2.06180 R18 2.05880 0.00003 0.00173 0.00108 0.00280 2.06160 R19 2.68645 0.00140 -0.00844 -0.00131 -0.00975 2.67671 R20 1.81749 0.00014 0.00479 0.00300 0.00779 1.82528 A1 1.88715 0.00008 -0.00377 -0.00192 -0.00570 1.88145 A2 1.90346 0.00001 0.00117 0.00074 0.00191 1.90537 A3 1.94110 -0.00007 0.00120 -0.00006 0.00114 1.94224 A4 1.88612 0.00006 0.00028 0.00119 0.00146 1.88759 A5 1.92467 -0.00011 0.00083 -0.00101 -0.00018 1.92449 A6 1.92014 0.00004 0.00021 0.00108 0.00128 1.92142 A7 1.96013 0.00001 -0.00383 -0.00258 -0.00640 1.95373 A8 1.93996 -0.00003 -0.00044 -0.00018 -0.00063 1.93934 A9 1.92872 0.00006 0.00076 0.00134 0.00211 1.93083 A10 1.93723 0.00003 0.00041 0.00111 0.00151 1.93874 A11 1.90596 -0.00006 0.00276 -0.00037 0.00238 1.90834 A12 1.78393 -0.00001 0.00091 0.00105 0.00196 1.78589 A13 1.87005 -0.00005 -0.00253 -0.00224 -0.00477 1.86528 A14 1.87210 0.00001 -0.00125 -0.00201 -0.00325 1.86885 A15 2.00081 -0.00009 -0.00118 -0.00212 -0.00331 1.99751 A16 1.86307 0.00005 0.00136 0.00347 0.00481 1.86788 A17 1.92949 0.00008 0.00169 0.00256 0.00424 1.93373 A18 1.92221 0.00001 0.00193 0.00056 0.00247 1.92468 A19 2.07189 -0.00001 0.00088 0.00164 0.00098 2.07286 A20 2.12438 0.00001 0.00178 0.00206 0.00232 2.12670 A21 2.07613 0.00001 0.00322 0.00425 0.00595 2.08208 A22 1.95048 -0.00002 0.00077 0.00015 0.00091 1.95139 A23 1.94139 0.00006 0.00093 0.00109 0.00202 1.94341 A24 1.95609 -0.00006 0.00028 0.00000 0.00028 1.95637 A25 1.85183 -0.00002 -0.00126 -0.00146 -0.00272 1.84911 A26 1.86924 0.00005 -0.00007 0.00100 0.00093 1.87017 A27 1.88991 -0.00001 -0.00080 -0.00090 -0.00170 1.88821 A28 1.90881 -0.00001 0.00043 0.00052 0.00096 1.90976 A29 1.92805 -0.00002 -0.00004 0.00004 0.00000 1.92805 A30 1.93439 -0.00003 -0.00054 -0.00060 -0.00114 1.93325 A31 1.89548 0.00003 0.00094 0.00106 0.00200 1.89748 A32 1.89950 0.00001 0.00021 -0.00023 -0.00002 1.89949 A33 1.89695 0.00002 -0.00097 -0.00078 -0.00176 1.89520 A34 1.92385 -0.00026 0.00227 0.00026 0.00253 1.92639 A35 1.77454 -0.00046 0.00521 0.00060 0.00581 1.78035 D1 0.92751 -0.00002 0.00026 -0.00063 -0.00038 0.92713 D2 3.10967 0.00000 -0.00246 -0.00126 -0.00371 3.10596 D3 -1.20548 0.00001 -0.00116 0.00069 -0.00047 -1.20595 D4 -1.16594 0.00000 0.00366 0.00249 0.00615 -1.15979 D5 1.01622 0.00002 0.00094 0.00187 0.00282 1.01904 D6 2.98425 0.00003 0.00224 0.00381 0.00606 2.99030 D7 3.03844 -0.00003 0.00267 0.00098 0.00365 3.04208 D8 -1.06259 0.00000 -0.00005 0.00036 0.00032 -1.06227 D9 0.90544 0.00001 0.00125 0.00230 0.00356 0.90900 D10 -1.09805 0.00001 -0.00364 0.01393 0.01029 -1.08776 D11 -3.09309 -0.00003 -0.00339 0.01197 0.00858 -3.08451 D12 1.04994 0.00001 -0.00415 0.01414 0.01000 1.05993 D13 3.00148 0.00002 -0.00047 0.01526 0.01479 3.01627 D14 1.00644 -0.00002 -0.00022 0.01329 0.01308 1.01952 D15 -1.13372 0.00002 -0.00098 0.01547 0.01449 -1.11923 D16 1.04781 0.00004 -0.00330 0.01362 0.01032 1.05813 D17 -0.94723 0.00001 -0.00305 0.01166 0.00861 -0.93862 D18 -3.08739 0.00005 -0.00381 0.01384 0.01002 -3.07737 D19 -1.13873 0.00002 0.00347 0.00001 0.00348 -1.13525 D20 3.05912 0.00000 0.00206 -0.00166 0.00041 3.05953 D21 0.95551 0.00000 0.00367 -0.00031 0.00336 0.95887 D22 1.05622 0.00003 -0.00157 -0.00266 -0.00423 1.05199 D23 -1.02911 0.00001 -0.00298 -0.00432 -0.00730 -1.03642 D24 -3.13272 0.00001 -0.00137 -0.00298 -0.00435 -3.13707 D25 3.08655 -0.00003 0.00227 -0.00205 0.00022 3.08677 D26 1.00121 -0.00005 0.00087 -0.00371 -0.00285 0.99837 D27 -1.10239 -0.00004 0.00248 -0.00237 0.00011 -1.10229 D28 1.06654 0.00003 -0.01192 0.00289 -0.00902 1.05752 D29 -1.09793 0.00002 -0.00949 0.00550 -0.00399 -1.10192 D30 3.13244 0.00002 -0.01159 0.00386 -0.00773 3.12471 D31 -1.16085 -0.00014 -0.04238 -0.09080 -0.13324 -1.29409 D32 2.13974 -0.00021 -0.08286 -0.14936 -0.23216 1.90757 D33 0.95484 -0.00022 -0.04526 -0.09330 -0.13863 0.81621 D34 -2.02776 -0.00028 -0.08574 -0.15186 -0.23756 -2.26532 D35 3.00949 -0.00010 -0.04137 -0.08711 -0.12853 2.88096 D36 0.02689 -0.00016 -0.08185 -0.14568 -0.22746 -0.20056 D37 1.27323 -0.00002 0.00266 -0.00278 -0.00004 1.27319 D38 -0.79300 -0.00002 0.00313 -0.00177 0.00145 -0.79155 D39 -2.91156 -0.00001 0.00330 -0.00139 0.00200 -2.90956 D40 -1.70900 -0.00008 -0.03768 -0.06126 -0.09903 -1.80802 D41 2.50796 -0.00008 -0.03721 -0.06024 -0.09754 2.41042 D42 0.38940 -0.00007 -0.03704 -0.05986 -0.09699 0.29241 D43 -1.83269 -0.00008 -0.01497 0.00386 -0.01111 -1.84380 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.480756 0.001800 NO RMS Displacement 0.113758 0.001200 NO Predicted change in Energy=-1.135421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.167476 -0.267596 1.973203 2 6 0 0.888371 0.634892 1.426442 3 1 0 0.040313 1.087822 1.941414 4 1 0 1.720451 1.342514 1.453472 5 6 0 0.519416 0.314884 -0.018740 6 6 0 -0.558376 -0.788853 -0.108645 7 1 0 -0.125201 -1.692649 0.332031 8 1 0 -0.718608 -0.995636 -1.170880 9 6 0 -1.847983 -0.445629 0.550234 10 1 0 -1.899310 -0.455086 1.632272 11 6 0 -3.079033 -0.165709 -0.233694 12 1 0 -3.501892 -1.082059 -0.671529 13 1 0 -2.871619 0.503138 -1.077120 14 1 0 -3.860011 0.288961 0.377338 15 6 0 0.083013 1.567919 -0.763375 16 1 0 -0.839244 1.948923 -0.322844 17 1 0 -0.098410 1.342832 -1.815436 18 1 0 0.849307 2.341880 -0.700486 19 8 0 1.682239 -0.093397 -0.760040 20 8 0 2.249142 -1.257738 -0.186220 21 1 0 3.034208 -0.904192 0.251538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091481 0.000000 3 H 1.763140 1.090662 0.000000 4 H 1.779987 1.092619 1.767999 0.000000 5 C 2.174190 1.525479 2.160828 2.160074 0.000000 6 C 2.753973 2.544921 2.843076 3.489412 1.545301 7 H 2.528881 2.764510 3.216913 3.725088 2.137466 8 H 3.737996 3.462237 3.821405 4.278222 2.139531 9 C 3.339091 3.069674 2.802234 4.092312 2.550821 10 H 3.091369 3.000264 2.497654 4.045493 3.028025 11 C 4.786817 4.374621 4.004093 5.306253 3.636759 12 H 5.427794 5.159827 4.907450 6.137349 4.306797 13 H 5.119843 4.519149 4.234708 5.309949 3.557348 14 H 5.303977 4.875185 4.277505 5.780104 4.397378 15 C 3.469011 2.512855 2.747399 2.765217 1.521521 16 H 3.769843 2.787711 2.577204 3.174126 2.146747 17 H 4.306940 3.461891 3.768049 3.740858 2.160209 18 H 3.749561 2.727482 3.034265 2.529261 2.163867 19 O 2.786744 2.437485 3.374767 2.638737 1.438184 20 O 2.610267 2.834507 3.861011 3.119202 2.343745 21 H 2.618028 2.890293 3.973311 2.866756 2.807734 6 7 8 9 10 6 C 0.000000 7 H 1.094844 0.000000 8 H 1.093972 1.759744 0.000000 9 C 1.488291 2.137907 2.130781 0.000000 10 H 2.222678 2.523817 3.089322 1.083296 0.000000 11 C 2.599549 3.372938 2.671835 1.486063 2.226503 12 H 3.011161 3.575191 2.829044 2.152478 2.875563 13 H 2.821041 3.788139 2.624990 2.143892 3.033872 14 H 3.506944 4.228196 3.730359 2.148901 2.443934 15 C 2.528720 3.445950 2.716702 3.083616 3.709620 16 H 2.760468 3.768257 3.066618 2.741112 3.274977 17 H 2.769257 3.718397 2.503704 3.443253 4.285142 18 H 3.483294 4.277053 3.717344 4.075522 4.562858 19 O 2.434816 2.648974 2.597478 3.781977 4.322207 20 O 2.847461 2.468854 3.137801 4.241264 4.600090 21 H 3.612436 3.257301 4.014382 4.912767 5.142735 11 12 13 14 15 11 C 0.000000 12 H 1.100094 0.000000 13 H 1.096241 1.753453 0.000000 14 H 1.090876 1.762971 1.771507 0.000000 15 C 3.644799 4.458964 3.156270 4.299348 0.000000 16 H 3.081602 4.049459 2.605719 3.517209 1.090775 17 H 3.696176 4.332702 2.990131 4.479793 1.091059 18 H 4.683776 5.536888 4.167507 5.249177 1.090953 19 O 4.790823 5.278304 4.603696 5.670658 2.305972 20 O 5.439139 5.774148 5.487858 6.327056 3.606877 21 H 6.176773 6.603354 6.214877 6.997835 3.981323 16 17 18 19 20 16 H 0.000000 17 H 1.773136 0.000000 18 H 1.774326 1.771829 0.000000 19 O 3.274154 2.519390 2.574470 0.000000 20 O 4.454152 3.863717 3.896314 1.416453 0.000000 21 H 4.844978 4.374333 4.027049 1.873098 0.965896 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.163177 -0.406882 1.950939 2 6 0 0.852341 0.533859 1.492989 3 1 0 -0.014051 0.902403 2.043520 4 1 0 1.657108 1.265790 1.595191 5 6 0 0.501024 0.343517 0.020769 6 6 0 -0.534146 -0.785299 -0.184539 7 1 0 -0.068909 -1.711236 0.168843 8 1 0 -0.682562 -0.892818 -1.263051 9 6 0 -1.838175 -0.556327 0.495233 10 1 0 -1.893106 -0.673643 1.570756 11 6 0 -3.075981 -0.246787 -0.266611 12 1 0 -3.462449 -1.130879 -0.795033 13 1 0 -2.890761 0.508701 -1.039058 14 1 0 -3.875761 0.116563 0.380181 15 6 0 0.020546 1.646431 -0.600989 16 1 0 -0.917011 1.947986 -0.132118 17 1 0 -0.148395 1.518927 -1.671321 18 1 0 0.756946 2.438384 -0.457099 19 8 0 1.681112 0.053220 -0.748319 20 8 0 2.289292 -1.139915 -0.286923 21 1 0 3.058880 -0.802094 0.189067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2375168 1.2096942 1.1384923 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.1732298800 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.1596183849 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.039120 0.000777 -0.013455 Ang= -4.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795227549 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000058032 0.001067090 -0.001073325 2 6 0.000291154 -0.000144076 0.000242302 3 1 0.000540243 -0.000230348 -0.000867186 4 1 -0.000829493 -0.000866572 0.000044802 5 6 -0.000311348 0.000316653 0.001750881 6 6 0.000306130 -0.000933147 -0.000447430 7 1 -0.000793678 0.000865690 -0.000131463 8 1 -0.000012031 0.000082735 0.000825017 9 6 0.000226444 -0.000211521 0.000065806 10 1 -0.000209578 -0.000225807 -0.000910049 11 6 -0.000280987 0.000156837 -0.000195739 12 1 0.000734402 0.000800011 0.000476243 13 1 -0.000224760 -0.000605405 0.000770946 14 1 0.000759795 -0.000396746 -0.000505849 15 6 0.000285166 0.000506623 -0.000561975 16 1 0.000945994 -0.000113404 -0.000395464 17 1 -0.000027018 0.000181689 0.000885111 18 1 -0.000720175 -0.000583517 0.000019069 19 8 -0.001594281 0.003981124 -0.001658112 20 8 0.004278416 -0.002864570 0.003551306 21 1 -0.003422427 -0.000783337 -0.001884893 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278416 RMS 0.001231970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016940 RMS 0.000758474 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.19D-04 DEPred=-1.14D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 8.4853D-01 1.4898D+00 Trust test= 1.05D+00 RLast= 4.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00245 0.00346 0.00359 0.00664 Eigenvalues --- 0.00835 0.00842 0.01133 0.03974 0.04450 Eigenvalues --- 0.05510 0.05562 0.05599 0.05676 0.05713 Eigenvalues --- 0.05764 0.07048 0.07075 0.07212 0.09663 Eigenvalues --- 0.13038 0.15905 0.15957 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16021 Eigenvalues --- 0.16105 0.16247 0.16759 0.17060 0.22020 Eigenvalues --- 0.22368 0.27781 0.28071 0.29417 0.30483 Eigenvalues --- 0.32815 0.33042 0.33331 0.33609 0.33809 Eigenvalues --- 0.33977 0.34080 0.34129 0.34194 0.34210 Eigenvalues --- 0.34271 0.34330 0.34897 0.36137 0.41736 Eigenvalues --- 0.44590 0.89875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.39919937D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00613 -2.05624 1.59971 0.29827 0.15213 Iteration 1 RMS(Cart)= 0.02428608 RMS(Int)= 0.00031704 Iteration 2 RMS(Cart)= 0.00034185 RMS(Int)= 0.00021609 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06260 -0.00141 -0.00253 -0.00020 -0.00273 2.05987 R2 2.06105 -0.00093 -0.00161 -0.00011 -0.00172 2.05934 R3 2.06475 -0.00119 -0.00201 -0.00040 -0.00241 2.06234 R4 2.88274 -0.00159 -0.00389 -0.00016 -0.00406 2.87868 R5 2.92020 -0.00002 -0.00351 0.00285 -0.00066 2.91954 R6 2.87526 -0.00012 -0.00072 0.00089 0.00017 2.87543 R7 2.71777 -0.00070 0.00029 -0.00013 0.00016 2.71793 R8 2.06896 -0.00108 -0.00048 -0.00150 -0.00198 2.06698 R9 2.06731 -0.00082 -0.00173 0.00024 -0.00149 2.06581 R10 2.81246 -0.00111 -0.00208 0.00023 -0.00185 2.81061 R11 2.04713 -0.00090 -0.00118 -0.00010 -0.00128 2.04585 R12 2.80825 -0.00112 -0.00248 0.00061 -0.00186 2.80639 R13 2.07888 -0.00114 -0.00156 -0.00060 -0.00216 2.07672 R14 2.07160 -0.00101 -0.00219 -0.00007 -0.00225 2.06934 R15 2.06146 -0.00099 -0.00147 -0.00042 -0.00188 2.05957 R16 2.06127 -0.00100 -0.00122 -0.00081 -0.00203 2.05924 R17 2.06180 -0.00089 -0.00160 -0.00021 -0.00180 2.06000 R18 2.06160 -0.00092 -0.00160 -0.00017 -0.00177 2.05984 R19 2.67671 0.00402 0.01078 0.00081 0.01159 2.68829 R20 1.82528 -0.00392 -0.00429 -0.00065 -0.00494 1.82033 A1 1.88145 0.00058 0.00385 -0.00030 0.00355 1.88500 A2 1.90537 -0.00006 -0.00102 -0.00014 -0.00115 1.90422 A3 1.94224 -0.00033 -0.00156 0.00004 -0.00152 1.94072 A4 1.88759 0.00016 0.00012 0.00054 0.00067 1.88825 A5 1.92449 -0.00053 -0.00108 -0.00057 -0.00165 1.92284 A6 1.92142 0.00020 -0.00021 0.00043 0.00022 1.92164 A7 1.95373 0.00017 0.00368 -0.00158 0.00209 1.95582 A8 1.93934 -0.00024 0.00044 -0.00026 0.00018 1.93951 A9 1.93083 0.00007 -0.00039 -0.00117 -0.00157 1.92926 A10 1.93874 0.00040 -0.00060 0.00427 0.00369 1.94243 A11 1.90834 -0.00038 -0.00254 0.00038 -0.00215 1.90619 A12 1.78589 -0.00005 -0.00115 -0.00161 -0.00275 1.78314 A13 1.86528 0.00018 0.00191 -0.00082 0.00109 1.86637 A14 1.86885 -0.00012 0.00133 -0.00039 0.00094 1.86978 A15 1.99751 0.00051 0.00060 0.00229 0.00289 2.00040 A16 1.86788 0.00011 -0.00085 0.00047 -0.00037 1.86752 A17 1.93373 -0.00050 -0.00140 -0.00301 -0.00440 1.92932 A18 1.92468 -0.00018 -0.00155 0.00139 -0.00016 1.92452 A19 2.07286 0.00032 -0.00098 0.00070 0.00097 2.07383 A20 2.12670 -0.00027 -0.00184 -0.00035 -0.00096 2.12574 A21 2.08208 -0.00006 -0.00341 0.00023 -0.00196 2.08012 A22 1.95139 -0.00045 -0.00072 -0.00171 -0.00242 1.94897 A23 1.94341 0.00013 -0.00067 0.00187 0.00120 1.94461 A24 1.95637 0.00000 -0.00073 0.00051 -0.00022 1.95616 A25 1.84911 0.00010 0.00136 -0.00098 0.00038 1.84949 A26 1.87017 0.00025 0.00014 0.00055 0.00069 1.87086 A27 1.88821 0.00001 0.00081 -0.00035 0.00046 1.88867 A28 1.90976 0.00020 -0.00071 0.00142 0.00072 1.91048 A29 1.92805 0.00004 -0.00009 0.00056 0.00047 1.92852 A30 1.93325 0.00001 0.00031 -0.00047 -0.00016 1.93309 A31 1.89748 -0.00010 -0.00069 0.00037 -0.00032 1.89716 A32 1.89949 -0.00020 -0.00004 -0.00160 -0.00163 1.89786 A33 1.89520 0.00004 0.00120 -0.00032 0.00088 1.89608 A34 1.92639 -0.00122 -0.00360 0.00012 -0.00348 1.92291 A35 1.78035 -0.00126 -0.00800 0.00054 -0.00746 1.77288 D1 0.92713 -0.00012 0.00103 0.00646 0.00749 0.93463 D2 3.10596 0.00035 0.00337 0.01069 0.01406 3.12002 D3 -1.20595 0.00019 0.00200 0.00791 0.00991 -1.19604 D4 -1.15979 -0.00028 -0.00207 0.00718 0.00511 -1.15468 D5 1.01904 0.00018 0.00027 0.01141 0.01168 1.03071 D6 2.99030 0.00003 -0.00110 0.00863 0.00753 2.99784 D7 3.04208 -0.00028 -0.00142 0.00660 0.00518 3.04727 D8 -1.06227 0.00019 0.00093 0.01083 0.01175 -1.05052 D9 0.90900 0.00004 -0.00044 0.00805 0.00760 0.91660 D10 -1.08776 0.00018 0.00483 -0.00181 0.00302 -1.08474 D11 -3.08451 0.00003 0.00426 -0.00178 0.00248 -3.08203 D12 1.05993 0.00001 0.00486 -0.00477 0.00009 1.06002 D13 3.01627 0.00007 0.00193 -0.00354 -0.00161 3.01466 D14 1.01952 -0.00009 0.00135 -0.00351 -0.00216 1.01736 D15 -1.11923 -0.00010 0.00196 -0.00650 -0.00454 -1.12377 D16 1.05813 0.00012 0.00503 -0.00411 0.00092 1.05905 D17 -0.93862 -0.00003 0.00445 -0.00408 0.00037 -0.93825 D18 -3.07737 -0.00005 0.00506 -0.00707 -0.00201 -3.07938 D19 -1.13525 -0.00003 -0.00399 0.01852 0.01453 -1.12073 D20 3.05953 -0.00006 -0.00264 0.01682 0.01418 3.07371 D21 0.95887 -0.00014 -0.00429 0.01716 0.01287 0.97174 D22 1.05199 0.00031 0.00071 0.01945 0.02016 1.07215 D23 -1.03642 0.00028 0.00206 0.01775 0.01982 -1.01660 D24 -3.13707 0.00020 0.00041 0.01809 0.01850 -3.11857 D25 3.08677 0.00002 -0.00309 0.02089 0.01779 3.10457 D26 0.99837 0.00000 -0.00175 0.01920 0.01745 1.01581 D27 -1.10229 -0.00009 -0.00340 0.01953 0.01613 -1.08615 D28 1.05752 0.00024 0.00969 -0.00740 0.00229 1.05981 D29 -1.10192 0.00024 0.00705 -0.00487 0.00218 -1.09974 D30 3.12471 -0.00003 0.00940 -0.00910 0.00030 3.12500 D31 -1.29409 -0.00021 0.04093 -0.02735 0.01362 -1.28047 D32 1.90757 -0.00009 0.08288 -0.03878 0.04406 1.95163 D33 0.81621 0.00001 0.04280 -0.02908 0.01377 0.82998 D34 -2.26532 0.00014 0.08475 -0.04050 0.04421 -2.22111 D35 2.88096 -0.00027 0.03994 -0.02949 0.01048 2.89145 D36 -0.20056 -0.00015 0.08190 -0.04092 0.04092 -0.15964 D37 1.27319 -0.00012 -0.00355 -0.00595 -0.00958 1.26361 D38 -0.79155 -0.00003 -0.00434 -0.00483 -0.00925 -0.80080 D39 -2.90956 -0.00013 -0.00439 -0.00608 -0.01055 -2.92011 D40 -1.80802 -0.00001 0.03825 -0.01745 0.02087 -1.78715 D41 2.41042 0.00008 0.03746 -0.01634 0.02120 2.43162 D42 0.29241 -0.00002 0.03741 -0.01759 0.01990 0.31231 D43 -1.84380 0.00024 -0.00635 -0.01114 -0.01749 -1.86129 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.083387 0.001800 NO RMS Displacement 0.024244 0.001200 NO Predicted change in Energy=-2.306787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.173357 -0.269618 1.967166 2 6 0 0.893430 0.635517 1.428134 3 1 0 0.047082 1.087223 1.945068 4 1 0 1.726047 1.340456 1.457184 5 6 0 0.521462 0.323822 -0.015829 6 6 0 -0.563774 -0.771577 -0.111961 7 1 0 -0.139745 -1.679523 0.326475 8 1 0 -0.723621 -0.974136 -1.174254 9 6 0 -1.852111 -0.426671 0.546306 10 1 0 -1.902894 -0.429695 1.627730 11 6 0 -3.092085 -0.190767 -0.236168 12 1 0 -3.496462 -1.126185 -0.647465 13 1 0 -2.904284 0.460218 -1.096448 14 1 0 -3.878071 0.261716 0.368252 15 6 0 0.101900 1.583968 -0.758327 16 1 0 -0.806413 1.984680 -0.309053 17 1 0 -0.095785 1.361176 -1.806951 18 1 0 0.883112 2.342227 -0.704576 19 8 0 1.681489 -0.092713 -0.757080 20 8 0 2.234513 -1.270405 -0.181797 21 1 0 3.027102 -0.924490 0.242530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090038 0.000000 3 H 1.763519 1.089754 0.000000 4 H 1.777044 1.091345 1.766658 0.000000 5 C 2.170117 1.523333 2.157066 2.157391 0.000000 6 C 2.755423 2.544651 2.838953 3.488005 1.544952 7 H 2.530600 2.764148 3.210862 3.725582 2.137232 8 H 3.736762 3.460962 3.817506 4.275824 2.139363 9 C 3.346186 3.073086 2.802738 4.093366 2.552074 10 H 3.099058 2.998991 2.490813 4.041254 3.024331 11 C 4.801551 4.397383 4.030561 5.331649 3.656647 12 H 5.420075 5.165545 4.917022 6.147232 4.318009 13 H 5.152237 4.563647 4.284217 5.360580 3.594729 14 H 5.325013 4.902071 4.309830 5.809956 4.416702 15 C 3.465849 2.511313 2.749201 2.757832 1.521611 16 H 3.765969 2.779843 2.571954 3.154040 2.146550 17 H 4.302809 3.459899 3.764719 3.738192 2.159910 18 H 3.747557 2.731560 3.048705 2.527309 2.163128 19 O 2.776870 2.434443 3.371222 2.637977 1.438269 20 O 2.597243 2.832476 3.855751 3.124323 2.345987 21 H 2.615262 2.896866 3.978208 2.880644 2.811275 6 7 8 9 10 6 C 0.000000 7 H 1.093797 0.000000 8 H 1.093182 1.758030 0.000000 9 C 1.487309 2.133111 2.129210 0.000000 10 H 2.221858 2.522704 3.088401 1.082620 0.000000 11 C 2.597138 3.353994 2.665201 1.485076 2.223820 12 H 3.002195 3.538685 2.826531 2.149023 2.863751 13 H 2.822149 3.774372 2.611268 2.142961 3.035765 14 H 3.504692 4.212509 3.722527 2.147113 2.442469 15 C 2.531700 3.447545 2.719996 3.092393 3.710432 16 H 2.773927 3.778191 3.083832 2.764007 3.283688 17 H 2.764171 3.714740 2.499633 3.437862 4.274330 18 H 3.484315 4.275954 3.714896 4.088147 4.570015 19 O 2.432743 2.647443 2.595283 3.781094 4.318412 20 O 2.843258 2.462279 3.134215 4.235861 4.593400 21 H 3.611569 3.256692 4.009696 4.913941 5.144751 11 12 13 14 15 11 C 0.000000 12 H 1.098951 0.000000 13 H 1.095049 1.751838 0.000000 14 H 1.089880 1.761697 1.770030 0.000000 15 C 3.691053 4.506155 3.227117 4.342545 0.000000 16 H 3.156291 4.126544 2.710173 3.586422 1.089702 17 H 3.722056 4.369895 3.033844 4.499556 1.090105 18 H 4.736841 5.586933 4.247340 5.305502 1.090018 19 O 4.802913 5.281218 4.631438 5.683370 2.303554 20 O 5.435184 5.751672 5.498989 6.325633 3.609414 21 H 6.181581 6.587083 6.236315 7.007446 3.981317 16 17 18 19 20 16 H 0.000000 17 H 1.771285 0.000000 18 H 1.771659 1.770856 0.000000 19 O 3.271994 2.524821 2.563025 0.000000 20 O 4.456344 3.872549 3.892389 1.422584 0.000000 21 H 4.843898 4.379162 4.020590 1.871296 0.963280 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.171971 -0.387993 1.947432 2 6 0 0.864344 0.549736 1.484600 3 1 0 0.002659 0.929334 2.033205 4 1 0 1.673765 1.275945 1.576756 5 6 0 0.506061 0.348417 0.017750 6 6 0 -0.543116 -0.769113 -0.175202 7 1 0 -0.091131 -1.696620 0.187886 8 1 0 -0.693816 -0.886950 -1.251515 9 6 0 -1.843461 -0.521814 0.503058 10 1 0 -1.896711 -0.617049 1.580165 11 6 0 -3.088509 -0.260830 -0.263229 12 1 0 -3.461579 -1.170913 -0.753392 13 1 0 -2.919702 0.465598 -1.065064 14 1 0 -3.890099 0.114137 0.372925 15 6 0 0.047931 1.652323 -0.618840 16 1 0 -0.873884 1.984826 -0.142239 17 1 0 -0.139967 1.511982 -1.683419 18 1 0 0.804199 2.427929 -0.497871 19 8 0 1.680668 0.032641 -0.749845 20 8 0 2.269937 -1.170880 -0.272304 21 1 0 3.049961 -0.836642 0.183498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2190926 1.2086272 1.1345665 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.9578121477 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 411.9442829746 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007045 -0.000527 0.003322 Ang= 0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795295990 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038651 0.000403428 -0.000418257 2 6 -0.000061377 0.000007564 0.000267088 3 1 0.000187250 -0.000071527 -0.000303133 4 1 -0.000266539 -0.000280404 0.000040857 5 6 0.000276168 0.000059751 0.000683308 6 6 0.000209335 -0.000242356 -0.000289795 7 1 -0.000088114 0.000274899 0.000036789 8 1 -0.000030607 0.000055533 0.000386735 9 6 -0.000003019 0.000112641 -0.000060799 10 1 -0.000041912 -0.000139174 -0.000372403 11 6 -0.000083869 0.000175831 0.000031915 12 1 0.000233445 0.000234760 0.000098023 13 1 0.000036884 -0.000125909 0.000290539 14 1 0.000244291 -0.000134743 -0.000189991 15 6 -0.000100257 -0.000076290 -0.000310221 16 1 0.000101900 -0.000098268 -0.000107160 17 1 -0.000029782 0.000104403 0.000282555 18 1 -0.000221788 -0.000265531 0.000071218 19 8 -0.000441891 0.000987178 -0.000433530 20 8 0.001360852 -0.000741255 0.000944878 21 1 -0.001319621 -0.000240533 -0.000648616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360852 RMS 0.000387322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457835 RMS 0.000263212 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.84D-05 DEPred=-2.31D-05 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.4270D+00 3.2563D-01 Trust test= 2.97D+00 RLast= 1.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00250 0.00348 0.00356 0.00672 Eigenvalues --- 0.00813 0.00839 0.01198 0.04043 0.04612 Eigenvalues --- 0.05516 0.05546 0.05576 0.05685 0.05706 Eigenvalues --- 0.05818 0.07049 0.07211 0.07474 0.09663 Eigenvalues --- 0.13006 0.15049 0.15931 0.15985 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16085 Eigenvalues --- 0.16106 0.16221 0.16554 0.17478 0.22018 Eigenvalues --- 0.22860 0.26436 0.28881 0.29378 0.30965 Eigenvalues --- 0.32787 0.32970 0.33265 0.33610 0.33821 Eigenvalues --- 0.33977 0.34071 0.34125 0.34193 0.34213 Eigenvalues --- 0.34310 0.34318 0.34868 0.36615 0.39574 Eigenvalues --- 0.42423 0.57590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.10123861D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72337 0.77229 -6.05831 4.13727 0.42538 Iteration 1 RMS(Cart)= 0.09506495 RMS(Int)= 0.00454280 Iteration 2 RMS(Cart)= 0.00634032 RMS(Int)= 0.00006490 Iteration 3 RMS(Cart)= 0.00001897 RMS(Int)= 0.00006355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 -0.00053 -0.00148 -0.00045 -0.00193 2.05795 R2 2.05934 -0.00032 -0.00065 -0.00015 -0.00080 2.05854 R3 2.06234 -0.00038 -0.00093 -0.00067 -0.00160 2.06074 R4 2.87868 -0.00040 -0.00230 -0.00003 -0.00233 2.87635 R5 2.91954 -0.00048 0.00422 -0.00107 0.00315 2.92269 R6 2.87543 -0.00018 -0.00076 0.00025 -0.00050 2.87492 R7 2.71793 -0.00025 0.00067 -0.00061 0.00006 2.71800 R8 2.06698 -0.00025 -0.00308 -0.00129 -0.00437 2.06261 R9 2.06581 -0.00038 -0.00036 -0.00022 -0.00058 2.06523 R10 2.81061 -0.00040 -0.00236 0.00048 -0.00188 2.80873 R11 2.04585 -0.00037 -0.00160 -0.00002 -0.00162 2.04423 R12 2.80639 -0.00046 -0.00122 0.00062 -0.00061 2.80578 R13 2.07672 -0.00032 -0.00162 -0.00050 -0.00212 2.07460 R14 2.06934 -0.00030 0.00003 -0.00034 -0.00031 2.06904 R15 2.05957 -0.00034 -0.00096 -0.00075 -0.00170 2.05787 R16 2.05924 -0.00017 -0.00086 -0.00055 -0.00141 2.05783 R17 2.06000 -0.00029 -0.00061 -0.00045 -0.00106 2.05894 R18 2.05984 -0.00034 -0.00071 -0.00051 -0.00122 2.05861 R19 2.68829 0.00095 0.00731 -0.00141 0.00590 2.69419 R20 1.82033 -0.00146 -0.00202 -0.00149 -0.00351 1.81683 A1 1.88500 0.00022 0.00113 -0.00003 0.00109 1.88609 A2 1.90422 -0.00003 -0.00027 -0.00043 -0.00069 1.90353 A3 1.94072 -0.00015 -0.00129 -0.00041 -0.00171 1.93901 A4 1.88825 0.00004 0.00161 0.00079 0.00240 1.89066 A5 1.92284 -0.00018 -0.00284 -0.00020 -0.00305 1.91979 A6 1.92164 0.00011 0.00174 0.00031 0.00206 1.92370 A7 1.95582 0.00018 -0.00035 -0.00262 -0.00297 1.95285 A8 1.93951 0.00004 -0.00043 0.00033 -0.00010 1.93942 A9 1.92926 0.00006 0.00035 0.00227 0.00260 1.93187 A10 1.94243 -0.00027 0.00383 -0.00112 0.00273 1.94516 A11 1.90619 -0.00012 -0.00311 0.00280 -0.00031 1.90588 A12 1.78314 0.00009 -0.00037 -0.00137 -0.00173 1.78140 A13 1.86637 0.00019 -0.00059 0.00073 0.00014 1.86651 A14 1.86978 0.00004 -0.00191 -0.00159 -0.00349 1.86629 A15 2.00040 -0.00033 0.00006 -0.00081 -0.00075 1.99965 A16 1.86752 0.00001 0.00381 0.00130 0.00514 1.87266 A17 1.92932 0.00010 -0.00032 -0.00125 -0.00155 1.92777 A18 1.92452 0.00002 -0.00084 0.00173 0.00090 1.92542 A19 2.07383 0.00009 0.00061 0.00118 0.00214 2.07597 A20 2.12574 -0.00016 -0.00066 -0.00125 -0.00157 2.12417 A21 2.08012 0.00007 0.00150 0.00059 0.00243 2.08255 A22 1.94897 -0.00011 -0.00200 -0.00209 -0.00409 1.94488 A23 1.94461 -0.00015 0.00171 0.00067 0.00238 1.94699 A24 1.95616 0.00006 0.00029 0.00125 0.00154 1.95770 A25 1.84949 0.00009 -0.00144 -0.00051 -0.00194 1.84755 A26 1.87086 0.00008 0.00200 0.00092 0.00293 1.87379 A27 1.88867 0.00003 -0.00063 -0.00030 -0.00093 1.88774 A28 1.91048 -0.00002 0.00158 0.00067 0.00225 1.91273 A29 1.92852 0.00011 0.00042 0.00185 0.00227 1.93079 A30 1.93309 -0.00011 -0.00054 -0.00211 -0.00265 1.93045 A31 1.89716 -0.00007 0.00066 -0.00023 0.00042 1.89758 A32 1.89786 0.00005 -0.00184 -0.00082 -0.00266 1.89520 A33 1.89608 0.00004 -0.00031 0.00062 0.00031 1.89639 A34 1.92291 -0.00035 0.00028 -0.00165 -0.00137 1.92153 A35 1.77288 -0.00053 -0.00209 -0.00298 -0.00507 1.76781 D1 0.93463 0.00013 0.00189 0.02309 0.02499 0.95962 D2 3.12002 -0.00005 0.00639 0.01988 0.02627 -3.13689 D3 -1.19604 0.00011 0.00589 0.01971 0.02561 -1.17043 D4 -1.15468 0.00006 0.00319 0.02353 0.02672 -1.12797 D5 1.03071 -0.00012 0.00768 0.02032 0.02799 1.05871 D6 2.99784 0.00005 0.00719 0.02015 0.02733 3.02517 D7 3.04727 0.00006 0.00188 0.02249 0.02437 3.07164 D8 -1.05052 -0.00012 0.00637 0.01928 0.02565 -1.02487 D9 0.91660 0.00005 0.00588 0.01911 0.02499 0.94159 D10 -1.08474 0.00001 0.02584 -0.00289 0.02295 -1.06179 D11 -3.08203 -0.00011 0.02263 -0.00398 0.01864 -3.06339 D12 1.06002 0.00006 0.02506 -0.00448 0.02057 1.08059 D13 3.01466 0.00002 0.02371 -0.00047 0.02324 3.03789 D14 1.01736 -0.00010 0.02049 -0.00156 0.01893 1.03629 D15 -1.12377 0.00007 0.02293 -0.00206 0.02086 -1.10291 D16 1.05905 0.00012 0.02382 0.00020 0.02404 1.08308 D17 -0.93825 0.00000 0.02061 -0.00089 0.01973 -0.91852 D18 -3.07938 0.00017 0.02304 -0.00139 0.02165 -3.05773 D19 -1.12073 0.00001 0.00976 0.02161 0.03136 -1.08936 D20 3.07371 0.00004 0.00769 0.02032 0.02800 3.10171 D21 0.97174 -0.00001 0.00815 0.01971 0.02786 0.99959 D22 1.07215 0.00008 0.01188 0.01757 0.02946 1.10161 D23 -1.01660 0.00011 0.00980 0.01629 0.02609 -0.99051 D24 -3.11857 0.00005 0.01027 0.01567 0.02595 -3.09262 D25 3.10457 -0.00012 0.00975 0.01958 0.02934 3.13390 D26 1.01581 -0.00010 0.00768 0.01830 0.02597 1.04179 D27 -1.08615 -0.00015 0.00815 0.01768 0.02583 -1.06032 D28 1.05981 0.00017 0.01307 -0.00343 0.00965 1.06946 D29 -1.09974 -0.00001 0.01541 -0.00355 0.01186 -1.08788 D30 3.12500 0.00030 0.01253 -0.00278 0.00975 3.13476 D31 -1.28047 -0.00023 -0.10676 -0.02653 -0.13324 -1.41370 D32 1.95163 -0.00026 -0.15643 -0.03317 -0.18966 1.76198 D33 0.82998 -0.00014 -0.10773 -0.02710 -0.13476 0.69522 D34 -2.22111 -0.00017 -0.15740 -0.03374 -0.19118 -2.41229 D35 2.89145 -0.00006 -0.10368 -0.02519 -0.12882 2.76262 D36 -0.15964 -0.00009 -0.15335 -0.03183 -0.18524 -0.34489 D37 1.26361 -0.00007 -0.01115 -0.00834 -0.01954 1.24407 D38 -0.80080 -0.00002 -0.00916 -0.00676 -0.01597 -0.81677 D39 -2.92011 0.00000 -0.00977 -0.00775 -0.01757 -2.93768 D40 -1.78715 -0.00009 -0.06117 -0.01504 -0.07615 -1.86331 D41 2.43162 -0.00004 -0.05918 -0.01346 -0.07258 2.35903 D42 0.31231 -0.00003 -0.05979 -0.01444 -0.07419 0.23812 D43 -1.86129 0.00018 0.01079 -0.00905 0.00174 -1.85955 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.373396 0.001800 NO RMS Displacement 0.095648 0.001200 NO Predicted change in Energy=-1.540615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.212889 -0.231532 1.961880 2 6 0 0.876954 0.650473 1.418579 3 1 0 0.011862 1.058966 1.939537 4 1 0 1.669502 1.399412 1.430420 5 6 0 0.504140 0.301674 -0.015347 6 6 0 -0.547831 -0.830314 -0.078562 7 1 0 -0.100627 -1.706872 0.393659 8 1 0 -0.694716 -1.069663 -1.134739 9 6 0 -1.848265 -0.502006 0.561922 10 1 0 -1.939832 -0.590317 1.636178 11 6 0 -3.032272 -0.098601 -0.238008 12 1 0 -3.445034 -0.946901 -0.799473 13 1 0 -2.773534 0.657811 -0.986120 14 1 0 -3.832414 0.299329 0.384325 15 6 0 0.041031 1.534669 -0.776756 16 1 0 -0.857297 1.935973 -0.310085 17 1 0 -0.185250 1.283618 -1.812555 18 1 0 0.811819 2.304394 -0.765167 19 8 0 1.668752 -0.092714 -0.761571 20 8 0 2.255634 -1.252910 -0.176635 21 1 0 3.038738 -0.879266 0.237457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089018 0.000000 3 H 1.763051 1.089333 0.000000 4 H 1.775084 1.090497 1.767165 0.000000 5 C 2.167039 1.522101 2.153462 2.157160 0.000000 6 C 2.760811 2.542473 2.820524 3.487875 1.546621 7 H 2.522155 2.750127 3.170529 3.722530 2.137121 8 H 3.732354 3.456652 3.805455 4.273863 2.137957 9 C 3.376936 3.080403 2.791868 4.091988 2.552049 10 H 3.189743 3.085643 2.573184 4.126579 3.081588 11 C 4.783154 4.311314 3.917705 5.209066 3.565951 12 H 5.461965 5.113798 4.845184 6.052775 4.215420 13 H 5.037182 4.371349 4.059412 5.111771 3.436915 14 H 5.312775 4.834370 4.215946 5.707502 4.354934 15 C 3.463068 2.509993 2.757787 2.746241 1.521344 16 H 3.761059 2.765577 2.566199 3.114798 2.147397 17 H 4.300794 3.459679 3.763976 3.737701 2.160887 18 H 3.745472 2.740154 3.083252 2.524919 2.160505 19 O 2.764827 2.435637 3.371593 2.651654 1.438303 20 O 2.589165 2.840481 3.854538 3.156104 2.347440 21 H 2.593630 2.899734 3.976908 2.913819 2.807618 6 7 8 9 10 6 C 0.000000 7 H 1.091485 0.000000 8 H 1.092874 1.759255 0.000000 9 C 1.486316 2.129379 2.128748 0.000000 10 H 2.221621 2.484598 3.075397 1.081762 0.000000 11 C 2.594855 3.402952 2.685378 1.484754 2.224361 12 H 2.987823 3.631278 2.773395 2.144994 2.885339 13 H 2.827000 3.826219 2.706980 2.144233 3.021478 14 H 3.504118 4.236882 3.745243 2.147214 2.437308 15 C 2.535227 3.449279 2.729839 3.083755 3.776458 16 H 2.793155 3.786572 3.120951 2.772392 3.367783 17 H 2.758062 3.717200 2.501385 3.404734 4.299297 18 H 3.485178 4.273838 3.713556 4.088165 4.660193 19 O 2.433885 2.659091 2.584505 3.780022 4.361043 20 O 2.836833 2.466431 3.107428 4.236899 4.618145 21 H 3.600797 3.250376 3.982192 4.912271 5.179390 11 12 13 14 15 11 C 0.000000 12 H 1.097829 0.000000 13 H 1.094887 1.749529 0.000000 14 H 1.088979 1.761968 1.768575 0.000000 15 C 3.521791 4.279176 2.955417 4.228209 0.000000 16 H 2.979128 3.904721 2.400559 3.465852 1.088954 17 H 3.534864 4.077712 2.788161 4.370002 1.089546 18 H 4.563915 5.356575 3.951558 5.187536 1.089370 19 O 4.730093 5.184774 4.510834 5.632904 2.301757 20 O 5.412776 5.742750 5.440464 6.307809 3.610430 21 H 6.139435 6.566513 6.135328 6.973048 3.980196 16 17 18 19 20 16 H 0.000000 17 H 1.770489 0.000000 18 H 1.768837 1.770072 0.000000 19 O 3.271137 2.536964 2.545678 0.000000 20 O 4.458377 3.881768 3.883990 1.425705 0.000000 21 H 4.837816 4.390299 4.012495 1.869113 0.961423 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.210833 -0.443116 1.923719 2 6 0 0.832745 0.491345 1.511661 3 1 0 -0.053824 0.775672 2.077171 4 1 0 1.586357 1.268728 1.641770 5 6 0 0.483370 0.338701 0.038084 6 6 0 -0.509770 -0.822408 -0.201778 7 1 0 -0.020568 -1.735555 0.142000 8 1 0 -0.640444 -0.911171 -1.283175 9 6 0 -1.827511 -0.656378 0.465402 10 1 0 -1.918481 -0.905775 1.514084 11 6 0 -3.027425 -0.199050 -0.279952 12 1 0 -3.394675 -0.975160 -0.964064 13 1 0 -2.804494 0.670808 -0.906391 14 1 0 -3.848971 0.063180 0.385009 15 6 0 -0.038668 1.645628 -0.539761 16 1 0 -0.957866 1.929173 -0.029370 17 1 0 -0.248119 1.538388 -1.603594 18 1 0 0.692162 2.442507 -0.407101 19 8 0 1.669197 0.116181 -0.744868 20 8 0 2.311822 -1.086809 -0.329558 21 1 0 3.073488 -0.739683 0.143415 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2480644 1.2251163 1.1523853 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.0126952952 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.9989273638 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999507 -0.029650 0.001221 -0.010222 Ang= -3.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795302900 A.U. after 14 cycles NFock= 14 Conv=0.81D-09 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000031811 -0.000154533 0.000022288 2 6 -0.000011730 0.000134800 -0.000039711 3 1 -0.000006256 0.000018504 0.000031720 4 1 0.000112722 0.000121199 0.000051704 5 6 0.000063166 -0.000201860 -0.000193879 6 6 0.000215229 0.000242326 0.000091431 7 1 0.000091238 -0.000308532 0.000016764 8 1 -0.000046407 -0.000059853 -0.000156766 9 6 0.000030303 0.000476089 0.000096768 10 1 -0.000051171 -0.000079607 -0.000021650 11 6 -0.000137059 -0.000165809 -0.000119364 12 1 -0.000069123 -0.000131136 -0.000103185 13 1 -0.000298532 -0.000199026 0.000020888 14 1 -0.000077126 0.000000021 0.000078655 15 6 0.000121841 0.000088720 -0.000039116 16 1 0.000145051 0.000171582 0.000087319 17 1 -0.000044644 0.000014524 -0.000052179 18 1 0.000162953 0.000025138 0.000015431 19 8 -0.000034552 -0.000442969 0.000476398 20 8 -0.000534972 0.000417667 -0.000462746 21 1 0.000337258 0.000032756 0.000199231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534972 RMS 0.000189223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001309749 RMS 0.000271130 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -6.91D-06 DEPred=-1.54D-04 R= 4.49D-02 Trust test= 4.49D-02 RLast= 4.41D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00266 0.00305 0.00361 0.00668 Eigenvalues --- 0.00733 0.00840 0.01156 0.04057 0.04542 Eigenvalues --- 0.05432 0.05541 0.05581 0.05675 0.05698 Eigenvalues --- 0.05832 0.07014 0.07216 0.07441 0.09429 Eigenvalues --- 0.12687 0.13565 0.15949 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16044 0.16067 Eigenvalues --- 0.16111 0.16298 0.16565 0.17504 0.21562 Eigenvalues --- 0.22651 0.25119 0.28340 0.29203 0.30420 Eigenvalues --- 0.32295 0.32850 0.33175 0.33631 0.33827 Eigenvalues --- 0.33836 0.34046 0.34108 0.34137 0.34195 Eigenvalues --- 0.34213 0.34322 0.34833 0.35728 0.36975 Eigenvalues --- 0.42424 0.50062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.61778547D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34963 0.67195 -0.13386 -0.46432 0.57661 Iteration 1 RMS(Cart)= 0.08448023 RMS(Int)= 0.00358254 Iteration 2 RMS(Cart)= 0.00505333 RMS(Int)= 0.00004782 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00004723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00015 0.00011 0.00018 0.00029 2.05824 R2 2.05854 0.00003 -0.00036 0.00021 -0.00015 2.05839 R3 2.06074 0.00017 0.00007 0.00030 0.00037 2.06111 R4 2.87635 0.00012 0.00043 0.00013 0.00056 2.87692 R5 2.92269 0.00040 -0.00312 -0.00056 -0.00368 2.91901 R6 2.87492 0.00012 0.00058 -0.00035 0.00023 2.87515 R7 2.71800 -0.00030 -0.00054 0.00024 -0.00031 2.71769 R8 2.06261 0.00029 0.00271 0.00030 0.00301 2.06562 R9 2.06523 0.00017 -0.00046 0.00016 -0.00030 2.06493 R10 2.80873 0.00049 0.00074 0.00040 0.00114 2.80987 R11 2.04423 -0.00001 0.00052 0.00000 0.00053 2.04476 R12 2.80578 0.00040 -0.00052 0.00042 -0.00010 2.80568 R13 2.07460 0.00018 0.00064 0.00036 0.00100 2.07559 R14 2.06904 -0.00022 -0.00090 -0.00001 -0.00091 2.06813 R15 2.05787 0.00010 0.00037 0.00017 0.00054 2.05841 R16 2.05783 -0.00002 0.00020 0.00035 0.00055 2.05838 R17 2.05894 0.00006 -0.00007 0.00014 0.00008 2.05902 R18 2.05861 0.00013 0.00003 0.00018 0.00020 2.05881 R19 2.69419 -0.00055 -0.00129 0.00010 -0.00119 2.69301 R20 1.81683 0.00037 0.00009 0.00042 0.00051 1.81734 A1 1.88609 0.00002 0.00083 0.00000 0.00084 1.88693 A2 1.90353 0.00001 -0.00011 0.00002 -0.00009 1.90344 A3 1.93901 -0.00011 0.00079 -0.00060 0.00019 1.93920 A4 1.89066 -0.00005 -0.00189 0.00026 -0.00163 1.88902 A5 1.91979 0.00004 0.00186 -0.00008 0.00178 1.92157 A6 1.92370 0.00009 -0.00152 0.00042 -0.00111 1.92259 A7 1.95285 -0.00011 0.00359 -0.00035 0.00324 1.95609 A8 1.93942 -0.00032 0.00026 -0.00017 0.00008 1.93950 A9 1.93187 0.00015 -0.00226 0.00117 -0.00109 1.93078 A10 1.94516 0.00065 -0.00187 -0.00012 -0.00199 1.94317 A11 1.90588 -0.00027 -0.00082 -0.00036 -0.00118 1.90470 A12 1.78140 -0.00010 0.00071 -0.00013 0.00058 1.78198 A13 1.86651 -0.00062 0.00121 -0.00136 -0.00014 1.86637 A14 1.86629 -0.00009 0.00291 0.00009 0.00300 1.86929 A15 1.99965 0.00131 0.00136 0.00064 0.00200 2.00165 A16 1.87266 0.00011 -0.00434 0.00034 -0.00400 1.86866 A17 1.92777 -0.00033 -0.00003 0.00040 0.00038 1.92814 A18 1.92542 -0.00044 -0.00139 -0.00016 -0.00156 1.92386 A19 2.07597 -0.00024 -0.00165 -0.00044 -0.00182 2.07415 A20 2.12417 0.00055 0.00036 0.00053 0.00116 2.12533 A21 2.08255 -0.00032 -0.00295 -0.00031 -0.00300 2.07955 A22 1.94488 -0.00007 0.00232 -0.00026 0.00206 1.94694 A23 1.94699 0.00042 -0.00203 0.00067 -0.00135 1.94564 A24 1.95770 -0.00010 -0.00097 -0.00010 -0.00107 1.95663 A25 1.84755 -0.00017 0.00183 -0.00030 0.00152 1.84907 A26 1.87379 -0.00001 -0.00200 0.00010 -0.00190 1.87189 A27 1.88774 -0.00010 0.00098 -0.00014 0.00084 1.88858 A28 1.91273 0.00011 -0.00158 0.00001 -0.00157 1.91117 A29 1.93079 0.00009 -0.00141 0.00070 -0.00071 1.93008 A30 1.93045 -0.00019 0.00204 -0.00125 0.00079 1.93124 A31 1.89758 0.00000 -0.00079 0.00026 -0.00052 1.89706 A32 1.89520 -0.00004 0.00160 0.00001 0.00161 1.89681 A33 1.89639 0.00003 0.00016 0.00027 0.00044 1.89682 A34 1.92153 0.00006 0.00032 -0.00020 0.00012 1.92165 A35 1.76781 0.00023 0.00207 -0.00121 0.00085 1.76867 D1 0.95962 -0.00029 -0.01644 0.00368 -0.01276 0.94686 D2 -3.13689 0.00024 -0.01599 0.00313 -0.01286 3.13343 D3 -1.17043 0.00003 -0.01628 0.00355 -0.01273 -1.18316 D4 -1.12797 -0.00027 -0.01921 0.00412 -0.01508 -1.14305 D5 1.05871 0.00026 -0.01875 0.00357 -0.01518 1.04353 D6 3.02517 0.00005 -0.01904 0.00399 -0.01505 3.01012 D7 3.07164 -0.00029 -0.01708 0.00359 -0.01349 3.05814 D8 -1.02487 0.00024 -0.01662 0.00303 -0.01359 -1.03846 D9 0.94159 0.00002 -0.01692 0.00346 -0.01346 0.92813 D10 -1.06179 -0.00002 -0.01566 0.00793 -0.00773 -1.06952 D11 -3.06339 0.00018 -0.01263 0.00814 -0.00450 -3.06789 D12 1.08059 -0.00004 -0.01390 0.00786 -0.00604 1.07455 D13 3.03789 -0.00002 -0.01730 0.00851 -0.00878 3.02911 D14 1.03629 0.00019 -0.01427 0.00872 -0.00555 1.03074 D15 -1.10291 -0.00004 -0.01553 0.00844 -0.00709 -1.11001 D16 1.08308 -0.00010 -0.01669 0.00893 -0.00776 1.07532 D17 -0.91852 0.00011 -0.01367 0.00914 -0.00452 -0.92305 D18 -3.05773 -0.00012 -0.01493 0.00886 -0.00607 -3.06379 D19 -1.08936 0.00009 -0.02111 0.00545 -0.01567 -1.10503 D20 3.10171 -0.00003 -0.01825 0.00467 -0.01358 3.08813 D21 0.99959 0.00000 -0.01887 0.00469 -0.01418 0.98542 D22 1.10161 0.00020 -0.01762 0.00477 -0.01285 1.08876 D23 -0.99051 0.00007 -0.01476 0.00400 -0.01076 -1.00127 D24 -3.09262 0.00011 -0.01538 0.00401 -0.01136 -3.10398 D25 3.13390 0.00012 -0.01899 0.00423 -0.01476 3.11914 D26 1.04179 -0.00001 -0.01614 0.00346 -0.01268 1.02911 D27 -1.06032 0.00003 -0.01675 0.00348 -0.01328 -1.07360 D28 1.06946 0.00012 -0.00182 0.00560 0.00378 1.07324 D29 -1.08788 0.00034 -0.00427 0.00550 0.00123 -1.08665 D30 3.13476 -0.00024 -0.00214 0.00585 0.00371 3.13846 D31 -1.41370 0.00033 0.11173 -0.00771 0.10402 -1.30968 D32 1.76198 0.00066 0.16875 -0.00007 0.16868 1.93065 D33 0.69522 0.00020 0.11426 -0.00873 0.10554 0.80076 D34 -2.41229 0.00054 0.17128 -0.00109 0.17019 -2.24210 D35 2.76262 -0.00014 0.10803 -0.00816 0.09987 2.86249 D36 -0.34489 0.00020 0.16505 -0.00051 0.16452 -0.18036 D37 1.24407 -0.00011 0.01217 -0.00801 0.00415 1.24822 D38 -0.81677 -0.00013 0.00968 -0.00790 0.00177 -0.81500 D39 -2.93768 -0.00024 0.01056 -0.00813 0.00241 -2.93527 D40 -1.86331 0.00023 0.06930 -0.00033 0.06898 -1.79433 D41 2.35903 0.00021 0.06680 -0.00022 0.06659 2.42563 D42 0.23812 0.00010 0.06768 -0.00046 0.06724 0.30536 D43 -1.85955 0.00000 0.01021 -0.00622 0.00399 -1.85556 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.328962 0.001800 NO RMS Displacement 0.084447 0.001200 NO Predicted change in Energy=-1.074540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.197098 -0.260342 1.962895 2 6 0 0.898836 0.640729 1.428657 3 1 0 0.049532 1.078842 1.951356 4 1 0 1.720741 1.357329 1.452336 5 6 0 0.520141 0.324211 -0.011518 6 6 0 -0.560651 -0.775883 -0.099222 7 1 0 -0.136124 -1.676067 0.352736 8 1 0 -0.714586 -0.991342 -1.159368 9 6 0 -1.853641 -0.429150 0.547988 10 1 0 -1.917812 -0.446110 1.627990 11 6 0 -3.083900 -0.182709 -0.245783 12 1 0 -3.477597 -1.112157 -0.678814 13 1 0 -2.888270 0.483732 -1.091544 14 1 0 -3.879099 0.255492 0.355994 15 6 0 0.092454 1.580919 -0.754907 16 1 0 -0.805247 1.989217 -0.292433 17 1 0 -0.124633 1.353714 -1.798193 18 1 0 0.877803 2.335132 -0.718149 19 8 0 1.676181 -0.090076 -0.759972 20 8 0 2.226458 -1.276713 -0.194345 21 1 0 3.016565 -0.933545 0.233233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089174 0.000000 3 H 1.763648 1.089254 0.000000 4 H 1.775311 1.090690 1.766215 0.000000 5 C 2.167552 1.522399 2.154951 2.156767 0.000000 6 C 2.758223 2.543876 2.831466 3.487503 1.544672 7 H 2.524751 2.756137 3.190544 3.722708 2.136464 8 H 3.733285 3.458997 3.813940 4.274117 2.138408 9 C 3.367116 3.081615 2.804559 4.097019 2.552537 10 H 3.138365 3.025633 2.510076 4.064765 3.037268 11 C 4.817803 4.398179 4.029556 5.323523 3.647048 12 H 5.436634 5.164030 4.915171 6.137010 4.300041 13 H 5.154946 4.551728 4.271308 5.336430 3.578990 14 H 5.349392 4.911993 4.319401 5.811559 4.415100 15 C 3.463657 2.510410 2.752777 2.751951 1.521465 16 H 3.762500 2.772088 2.567882 3.134345 2.146581 17 H 4.300922 3.459537 3.763643 3.737829 2.160513 18 H 3.745187 2.734999 3.064401 2.525401 2.161261 19 O 2.769931 2.434839 3.371002 2.644102 1.438139 20 O 2.597359 2.841355 3.858973 3.147298 2.346892 21 H 2.599114 2.896922 3.975542 2.900599 2.806062 6 7 8 9 10 6 C 0.000000 7 H 1.093078 0.000000 8 H 1.092715 1.757818 0.000000 9 C 1.486919 2.131382 2.128043 0.000000 10 H 2.221238 2.512663 3.084541 1.082040 0.000000 11 C 2.596174 3.358232 2.664990 1.484702 2.222648 12 H 2.992922 3.542250 2.807091 2.146806 2.863197 13 H 2.826507 3.784835 2.627802 2.142866 3.033523 14 H 3.504719 4.211982 3.723582 2.146643 2.440669 15 C 2.531993 3.447764 2.726065 3.086292 3.718631 16 H 2.782613 3.781306 3.105403 2.766575 3.294942 17 H 2.758949 3.715669 2.501086 3.416524 4.265394 18 H 3.482906 4.273705 3.714271 4.087193 4.588588 19 O 2.431119 2.652911 2.586032 3.779600 4.329655 20 O 2.833348 2.457758 3.108448 4.232805 4.602801 21 H 3.596090 3.241152 3.982985 4.906363 5.150827 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 H 1.094407 1.750575 0.000000 14 H 1.089265 1.761391 1.768956 0.000000 15 C 3.668626 4.472552 3.194035 4.331754 0.000000 16 H 3.148285 4.112088 2.691477 3.588151 1.089246 17 H 3.678020 4.309976 2.982265 4.465717 1.089585 18 H 4.717811 5.554715 4.213124 5.301585 1.089477 19 O 4.788668 5.254776 4.612310 5.676789 2.302269 20 O 5.422121 5.726957 5.483117 6.318889 3.610299 21 H 6.165134 6.560326 6.215367 6.998504 3.981127 16 17 18 19 20 16 H 0.000000 17 H 1.770427 0.000000 18 H 1.770183 1.770468 0.000000 19 O 3.271015 2.530882 2.553584 0.000000 20 O 4.457259 3.875449 3.890843 1.425077 0.000000 21 H 4.839949 4.384675 4.020407 1.869365 0.961694 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.197881 -0.353294 1.948452 2 6 0 0.869875 0.573530 1.479723 3 1 0 0.005017 0.943251 2.029088 4 1 0 1.666634 1.314135 1.558992 5 6 0 0.505055 0.349819 0.018710 6 6 0 -0.537143 -0.777220 -0.153397 7 1 0 -0.082819 -1.692870 0.233893 8 1 0 -0.681541 -0.920160 -1.227057 9 6 0 -1.842525 -0.522774 0.511554 10 1 0 -1.908159 -0.620386 1.587182 11 6 0 -3.078989 -0.261393 -0.267662 12 1 0 -3.439694 -1.169788 -0.768759 13 1 0 -2.904735 0.471058 -1.061940 14 1 0 -3.889930 0.104513 0.360817 15 6 0 0.035889 1.641922 -0.633371 16 1 0 -0.876197 1.984651 -0.146450 17 1 0 -0.171253 1.483893 -1.691348 18 1 0 0.794796 2.417820 -0.538489 19 8 0 1.676084 0.030724 -0.752726 20 8 0 2.265703 -1.174428 -0.272306 21 1 0 3.042731 -0.836497 0.182543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2112730 1.2125571 1.1378106 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.1262140244 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.1126610600 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999344 0.034937 -0.001765 0.009345 Ang= 4.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795329421 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026940 -0.000068498 0.000032419 2 6 0.000006331 0.000034575 -0.000047083 3 1 -0.000034540 -0.000032964 0.000019865 4 1 0.000016842 0.000034129 0.000023144 5 6 0.000046907 -0.000016603 -0.000203265 6 6 -0.000036120 -0.000088570 -0.000045600 7 1 -0.000002944 -0.000017900 0.000027978 8 1 0.000011094 0.000025766 0.000046056 9 6 -0.000043103 0.000051678 -0.000001849 10 1 0.000015348 -0.000003053 0.000041017 11 6 0.000066341 0.000052086 0.000107571 12 1 0.000005710 -0.000035999 -0.000051301 13 1 0.000145107 0.000147707 -0.000044182 14 1 -0.000008308 0.000010443 0.000009295 15 6 -0.000109709 -0.000077063 -0.000054516 16 1 -0.000171929 -0.000060509 0.000025236 17 1 0.000002085 -0.000000341 -0.000012974 18 1 0.000027835 0.000029745 -0.000007864 19 8 -0.000003506 -0.000200806 0.000196583 20 8 -0.000089370 0.000263563 -0.000141568 21 1 0.000128987 -0.000047386 0.000081039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263563 RMS 0.000080321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666895 RMS 0.000132989 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.65D-05 DEPred=-1.07D-04 R= 2.47D-01 Trust test= 2.47D-01 RLast= 3.66D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00273 0.00338 0.00407 0.00704 Eigenvalues --- 0.00782 0.00837 0.01199 0.04062 0.04605 Eigenvalues --- 0.05510 0.05556 0.05579 0.05677 0.05736 Eigenvalues --- 0.05810 0.07073 0.07215 0.07370 0.09662 Eigenvalues --- 0.13083 0.15473 0.15914 0.15929 0.15991 Eigenvalues --- 0.15999 0.16000 0.16001 0.16041 0.16098 Eigenvalues --- 0.16147 0.16421 0.17081 0.17726 0.21816 Eigenvalues --- 0.23910 0.27562 0.29284 0.29647 0.31118 Eigenvalues --- 0.32738 0.33110 0.33313 0.33656 0.33826 Eigenvalues --- 0.34011 0.34070 0.34127 0.34204 0.34211 Eigenvalues --- 0.34324 0.34583 0.34743 0.35539 0.36776 Eigenvalues --- 0.42923 0.51379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.41364690D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70134 0.30474 -0.04092 0.02750 0.00734 Iteration 1 RMS(Cart)= 0.02682742 RMS(Int)= 0.00036969 Iteration 2 RMS(Cart)= 0.00050182 RMS(Int)= 0.00002720 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05824 0.00008 -0.00003 0.00017 0.00013 2.05837 R2 2.05839 0.00002 0.00008 -0.00001 0.00007 2.05846 R3 2.06111 0.00004 -0.00006 0.00011 0.00005 2.06116 R4 2.87692 0.00002 -0.00007 -0.00007 -0.00014 2.87678 R5 2.91901 -0.00021 0.00110 0.00003 0.00112 2.92013 R6 2.87515 0.00001 -0.00007 0.00010 0.00003 2.87518 R7 2.71769 -0.00005 0.00008 -0.00043 -0.00035 2.71734 R8 2.06562 0.00003 -0.00086 0.00017 -0.00068 2.06493 R9 2.06493 -0.00005 0.00011 -0.00001 0.00011 2.06504 R10 2.80987 -0.00008 -0.00030 0.00016 -0.00014 2.80973 R11 2.04476 0.00004 -0.00013 -0.00003 -0.00016 2.04460 R12 2.80568 -0.00016 0.00007 -0.00006 0.00000 2.80568 R13 2.07559 0.00005 -0.00025 0.00015 -0.00011 2.07549 R14 2.06813 0.00015 0.00032 0.00001 0.00032 2.06845 R15 2.05841 0.00002 -0.00013 0.00003 -0.00010 2.05831 R16 2.05838 0.00013 -0.00012 0.00013 0.00001 2.05839 R17 2.05902 0.00001 0.00001 -0.00001 0.00000 2.05902 R18 2.05881 0.00004 -0.00003 0.00012 0.00010 2.05891 R19 2.69301 -0.00019 0.00006 -0.00040 -0.00034 2.69266 R20 1.81734 0.00013 -0.00006 0.00016 0.00010 1.81744 A1 1.88693 0.00000 -0.00033 0.00001 -0.00031 1.88662 A2 1.90344 -0.00001 0.00005 -0.00001 0.00004 1.90348 A3 1.93920 -0.00002 -0.00002 -0.00048 -0.00050 1.93869 A4 1.88902 0.00000 0.00047 0.00014 0.00061 1.88963 A5 1.92157 -0.00001 -0.00049 -0.00014 -0.00064 1.92093 A6 1.92259 0.00004 0.00033 0.00049 0.00082 1.92341 A7 1.95609 0.00005 -0.00101 -0.00014 -0.00115 1.95494 A8 1.93950 0.00020 -0.00003 0.00014 0.00011 1.93961 A9 1.93078 -0.00015 0.00038 -0.00060 -0.00022 1.93057 A10 1.94317 -0.00037 0.00047 0.00014 0.00061 1.94379 A11 1.90470 0.00019 0.00041 0.00026 0.00066 1.90536 A12 1.78198 0.00008 -0.00010 0.00022 0.00012 1.78210 A13 1.86637 0.00034 0.00004 0.00042 0.00046 1.86683 A14 1.86929 0.00005 -0.00093 -0.00013 -0.00105 1.86824 A15 2.00165 -0.00067 -0.00068 -0.00005 -0.00073 2.00092 A16 1.86866 -0.00007 0.00120 -0.00001 0.00119 1.86985 A17 1.92814 0.00017 0.00000 0.00000 0.00000 1.92814 A18 1.92386 0.00021 0.00046 -0.00022 0.00024 1.92410 A19 2.07415 0.00008 0.00052 -0.00022 0.00045 2.07460 A20 2.12533 -0.00021 -0.00034 0.00002 -0.00017 2.12516 A21 2.07955 0.00014 0.00094 -0.00016 0.00093 2.08048 A22 1.94694 0.00005 -0.00056 -0.00007 -0.00063 1.94631 A23 1.94564 -0.00021 0.00036 0.00001 0.00038 1.94601 A24 1.95663 0.00003 0.00033 -0.00007 0.00026 1.95689 A25 1.84907 0.00008 -0.00046 -0.00006 -0.00052 1.84855 A26 1.87189 0.00002 0.00056 0.00022 0.00077 1.87266 A27 1.88858 0.00005 -0.00026 -0.00002 -0.00028 1.88831 A28 1.91117 -0.00009 0.00045 -0.00012 0.00033 1.91150 A29 1.93008 0.00000 0.00021 0.00018 0.00039 1.93048 A30 1.93124 0.00004 -0.00024 -0.00022 -0.00046 1.93078 A31 1.89706 0.00000 0.00016 0.00005 0.00021 1.89726 A32 1.89681 0.00006 -0.00044 0.00008 -0.00036 1.89645 A33 1.89682 -0.00001 -0.00015 0.00003 -0.00012 1.89670 A34 1.92165 0.00014 0.00006 0.00018 0.00024 1.92189 A35 1.76867 0.00018 -0.00007 0.00086 0.00079 1.76945 D1 0.94686 0.00016 0.00370 0.00326 0.00696 0.95382 D2 3.13343 -0.00014 0.00354 0.00344 0.00698 3.14041 D3 -1.18316 -0.00001 0.00362 0.00345 0.00706 -1.17610 D4 -1.14305 0.00019 0.00444 0.00364 0.00809 -1.13496 D5 1.04353 -0.00011 0.00428 0.00383 0.00811 1.05164 D6 3.01012 0.00001 0.00436 0.00384 0.00819 3.01831 D7 3.05814 0.00017 0.00397 0.00326 0.00723 3.06537 D8 -1.03846 -0.00013 0.00380 0.00344 0.00725 -1.03122 D9 0.92813 -0.00001 0.00388 0.00345 0.00733 0.93546 D10 -1.06952 0.00003 0.00227 0.00143 0.00370 -1.06582 D11 -3.06789 -0.00007 0.00131 0.00131 0.00261 -3.06528 D12 1.07455 0.00006 0.00185 0.00171 0.00356 1.07811 D13 3.02911 0.00002 0.00271 0.00125 0.00396 3.03307 D14 1.03074 -0.00009 0.00175 0.00112 0.00287 1.03361 D15 -1.11001 0.00005 0.00230 0.00152 0.00382 -1.10618 D16 1.07532 0.00001 0.00236 0.00076 0.00312 1.07844 D17 -0.92305 -0.00009 0.00140 0.00063 0.00203 -0.92102 D18 -3.06379 0.00004 0.00194 0.00104 0.00298 -3.06081 D19 -1.10503 -0.00005 0.00434 0.00214 0.00647 -1.09855 D20 3.08813 0.00001 0.00373 0.00203 0.00576 3.09389 D21 0.98542 -0.00001 0.00393 0.00202 0.00595 0.99137 D22 1.08876 -0.00012 0.00335 0.00217 0.00551 1.09427 D23 -1.00127 -0.00006 0.00274 0.00206 0.00480 -0.99648 D24 -3.10398 -0.00007 0.00294 0.00205 0.00499 -3.09899 D25 3.11914 -0.00001 0.00397 0.00265 0.00661 3.12575 D26 1.02911 0.00005 0.00336 0.00254 0.00590 1.03501 D27 -1.07360 0.00003 0.00356 0.00253 0.00609 -1.06751 D28 1.07324 -0.00008 -0.00108 -0.00015 -0.00123 1.07200 D29 -1.08665 -0.00017 -0.00034 0.00025 -0.00009 -1.08675 D30 3.13846 0.00013 -0.00100 -0.00014 -0.00114 3.13733 D31 -1.30968 -0.00020 -0.03137 -0.00502 -0.03639 -1.34608 D32 1.93065 -0.00030 -0.05136 -0.00072 -0.05208 1.87857 D33 0.80076 -0.00010 -0.03180 -0.00451 -0.03631 0.76445 D34 -2.24210 -0.00020 -0.05179 -0.00020 -0.05199 -2.29409 D35 2.86249 0.00005 -0.03003 -0.00466 -0.03469 2.82780 D36 -0.18036 -0.00006 -0.05002 -0.00036 -0.05038 -0.23074 D37 1.24822 -0.00001 -0.00102 -0.00541 -0.00644 1.24179 D38 -0.81500 0.00000 -0.00031 -0.00529 -0.00561 -0.82061 D39 -2.93527 0.00007 -0.00047 -0.00523 -0.00571 -2.94098 D40 -1.79433 -0.00011 -0.02106 -0.00109 -0.02215 -1.81648 D41 2.42563 -0.00010 -0.02035 -0.00097 -0.02132 2.40431 D42 0.30536 -0.00003 -0.02051 -0.00091 -0.02142 0.28394 D43 -1.85556 -0.00001 -0.00049 -0.00080 -0.00129 -1.85685 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.110793 0.001800 NO RMS Displacement 0.026869 0.001200 NO Predicted change in Energy=-2.199499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.207001 -0.251162 1.961238 2 6 0 0.893789 0.643982 1.425450 3 1 0 0.038953 1.070039 1.949171 4 1 0 1.704853 1.372990 1.445123 5 6 0 0.515397 0.317171 -0.012428 6 6 0 -0.556824 -0.792786 -0.091101 7 1 0 -0.125677 -1.685629 0.368216 8 1 0 -0.708802 -1.016803 -1.149814 9 6 0 -1.852214 -0.450265 0.553378 10 1 0 -1.925990 -0.491499 1.632027 11 6 0 -3.068793 -0.156056 -0.245195 12 1 0 -3.466647 -1.062069 -0.721760 13 1 0 -2.854408 0.542361 -1.060275 14 1 0 -3.866855 0.266636 0.363748 15 6 0 0.076098 1.566496 -0.761501 16 1 0 -0.820466 1.973694 -0.295850 17 1 0 -0.146466 1.331484 -1.801903 18 1 0 0.857919 2.324857 -0.734729 19 8 0 1.673609 -0.091309 -0.760358 20 8 0 2.235567 -1.269421 -0.188883 21 1 0 3.024205 -0.917489 0.234383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089245 0.000000 3 H 1.763534 1.089290 0.000000 4 H 1.775417 1.090718 1.766654 0.000000 5 C 2.167182 1.522326 2.154455 2.157317 0.000000 6 C 2.759806 2.543325 2.826265 3.487944 1.545267 7 H 2.524172 2.753932 3.181230 3.723670 2.137071 8 H 3.732981 3.458104 3.810216 4.274405 2.138176 9 C 3.373500 3.081950 2.799299 4.095387 2.552386 10 H 3.159394 3.046825 2.529818 4.085863 3.052629 11 C 4.812463 4.374148 3.997078 5.289882 3.622781 12 H 5.449682 5.151167 4.895813 6.113044 4.273421 13 H 5.123891 4.498681 4.207938 5.268190 3.536139 14 H 5.344540 4.892171 4.291196 5.782502 4.398658 15 C 3.463543 2.510459 2.756010 2.749450 1.521482 16 H 3.762321 2.769418 2.568134 3.125551 2.146841 17 H 4.300915 3.459854 3.764742 3.737951 2.160813 18 H 3.745126 2.737334 3.073856 2.524896 2.160982 19 O 2.765929 2.434446 3.370812 2.647507 1.437954 20 O 2.591876 2.840343 3.856094 3.151820 2.346784 21 H 2.593887 2.897500 3.975235 2.907383 2.807031 6 7 8 9 10 6 C 0.000000 7 H 1.092716 0.000000 8 H 1.092773 1.758345 0.000000 9 C 1.486845 2.131042 2.128196 0.000000 10 H 2.221387 2.502857 3.081579 1.081955 0.000000 11 C 2.595989 3.373100 2.669977 1.484703 2.223170 12 H 2.989535 3.569168 2.791234 2.146317 2.870451 13 H 2.828570 3.801381 2.653796 2.143263 3.029738 14 H 3.505078 4.219926 3.729797 2.146785 2.439316 15 C 2.533030 3.448665 2.727689 3.084578 3.738004 16 H 2.786547 3.783433 3.112041 2.767900 3.319046 17 H 2.758216 3.716559 2.501178 3.410506 4.275727 18 H 3.483597 4.274101 3.713973 4.087217 4.613409 19 O 2.432038 2.655742 2.585362 3.779707 4.340596 20 O 2.834464 2.461515 3.107492 4.234610 4.608625 21 H 3.597952 3.244951 3.982613 4.909126 5.161328 11 12 13 14 15 11 C 0.000000 12 H 1.098300 0.000000 13 H 1.094578 1.750321 0.000000 14 H 1.089212 1.761804 1.768873 0.000000 15 C 3.622719 4.411573 3.118651 4.301477 0.000000 16 H 3.097317 4.049634 2.601919 3.553815 1.089252 17 H 3.629890 4.233132 2.916449 4.434550 1.089588 18 H 4.670507 5.493024 4.130938 5.269385 1.089528 19 O 4.770741 5.231262 4.581968 5.664670 2.302251 20 O 5.420239 5.730811 5.472634 6.316995 3.610211 21 H 6.159091 6.562490 6.193981 6.993254 3.981621 16 17 18 19 20 16 H 0.000000 17 H 1.770567 0.000000 18 H 1.770002 1.770435 0.000000 19 O 3.271150 2.534133 2.550267 0.000000 20 O 4.457419 3.878224 3.887762 1.424896 0.000000 21 H 4.839586 4.388337 4.018057 1.869811 0.961749 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.207823 -0.379669 1.939413 2 6 0 0.860533 0.549464 1.489351 3 1 0 -0.011614 0.889829 2.046185 4 1 0 1.642040 1.304537 1.583030 5 6 0 0.498423 0.346518 0.024712 6 6 0 -0.528821 -0.792102 -0.165461 7 1 0 -0.063617 -1.707034 0.209389 8 1 0 -0.669568 -0.920037 -1.241554 9 6 0 -1.838121 -0.563614 0.501048 10 1 0 -1.912486 -0.710273 1.570435 11 6 0 -3.063709 -0.242624 -0.273061 12 1 0 -3.424354 -1.114028 -0.835958 13 1 0 -2.875435 0.538130 -1.016752 14 1 0 -3.879173 0.088503 0.368621 15 6 0 0.011566 1.643318 -0.604722 16 1 0 -0.901406 1.968820 -0.107733 17 1 0 -0.199314 1.499932 -1.664048 18 1 0 0.762676 2.425764 -0.501357 19 8 0 1.673486 0.056895 -0.751856 20 8 0 2.280459 -1.147342 -0.291719 21 1 0 3.053642 -0.806664 0.167725 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2235908 1.2159444 1.1422260 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.3901668678 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.3765450280 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010557 0.000291 -0.002977 Ang= -1.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795363538 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003525 -0.000016306 0.000011440 2 6 -0.000029916 0.000051856 0.000022348 3 1 -0.000016086 -0.000009630 0.000032980 4 1 0.000002161 0.000013210 0.000005960 5 6 0.000084489 -0.000041397 -0.000056153 6 6 0.000000695 -0.000022517 -0.000031653 7 1 -0.000004763 -0.000000349 0.000007160 8 1 0.000005157 0.000000368 -0.000009973 9 6 -0.000020620 0.000012683 0.000057059 10 1 0.000003548 0.000010128 0.000024213 11 6 0.000019152 0.000003717 0.000048978 12 1 0.000016144 -0.000014610 -0.000033443 13 1 0.000074095 0.000092858 -0.000040007 14 1 -0.000006849 0.000005378 0.000001525 15 6 -0.000064596 -0.000040258 -0.000014269 16 1 -0.000085837 -0.000028619 0.000011102 17 1 -0.000004513 -0.000002502 -0.000016224 18 1 0.000007134 0.000003015 0.000000670 19 8 0.000063957 -0.000140324 0.000080733 20 8 -0.000094483 0.000100509 -0.000131071 21 1 0.000054658 0.000022791 0.000028625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140324 RMS 0.000045436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320458 RMS 0.000068583 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.41D-05 DEPred=-2.20D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 7.1352D-01 3.5786D-01 Trust test= 1.55D+00 RLast= 1.19D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00264 0.00333 0.00365 0.00692 Eigenvalues --- 0.00743 0.00838 0.01227 0.04032 0.04519 Eigenvalues --- 0.05515 0.05565 0.05576 0.05675 0.05718 Eigenvalues --- 0.05809 0.07062 0.07217 0.07418 0.09684 Eigenvalues --- 0.13120 0.15625 0.15889 0.15938 0.15983 Eigenvalues --- 0.15999 0.16000 0.16004 0.16033 0.16098 Eigenvalues --- 0.16158 0.16363 0.17105 0.17391 0.21776 Eigenvalues --- 0.23116 0.27677 0.28769 0.29423 0.30961 Eigenvalues --- 0.32818 0.33058 0.33334 0.33664 0.33829 Eigenvalues --- 0.34008 0.34076 0.34129 0.34204 0.34211 Eigenvalues --- 0.34339 0.34458 0.34819 0.36015 0.38706 Eigenvalues --- 0.43025 0.54337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.78245697D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26037 -0.20279 0.09924 -0.24702 0.09020 Iteration 1 RMS(Cart)= 0.01951705 RMS(Int)= 0.00019298 Iteration 2 RMS(Cart)= 0.00025927 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05837 0.00002 0.00000 0.00003 0.00003 2.05840 R2 2.05846 0.00002 0.00004 0.00004 0.00008 2.05854 R3 2.06116 0.00001 0.00000 -0.00001 -0.00001 2.06115 R4 2.87678 0.00006 0.00000 0.00007 0.00007 2.87685 R5 2.92013 -0.00012 0.00063 0.00014 0.00077 2.92091 R6 2.87518 0.00000 -0.00007 0.00011 0.00004 2.87522 R7 2.71734 0.00004 -0.00011 -0.00003 -0.00014 2.71720 R8 2.06493 0.00000 -0.00051 -0.00006 -0.00057 2.06436 R9 2.06504 0.00001 0.00005 0.00014 0.00020 2.06524 R10 2.80973 -0.00002 -0.00010 0.00006 -0.00004 2.80969 R11 2.04460 0.00002 -0.00015 0.00005 -0.00010 2.04450 R12 2.80568 -0.00006 0.00007 -0.00001 0.00006 2.80574 R13 2.07549 0.00002 -0.00011 0.00000 -0.00011 2.07538 R14 2.06845 0.00010 0.00019 0.00015 0.00034 2.06879 R15 2.05831 0.00001 -0.00009 0.00000 -0.00009 2.05822 R16 2.05839 0.00006 0.00000 -0.00001 -0.00002 2.05837 R17 2.05902 0.00002 0.00000 0.00002 0.00002 2.05905 R18 2.05891 0.00001 0.00000 0.00002 0.00002 2.05893 R19 2.69266 -0.00016 -0.00028 -0.00017 -0.00045 2.69221 R20 1.81744 0.00007 -0.00005 0.00011 0.00006 1.81751 A1 1.88662 -0.00002 -0.00018 -0.00016 -0.00034 1.88627 A2 1.90348 0.00000 0.00000 0.00006 0.00006 1.90354 A3 1.93869 -0.00001 -0.00025 -0.00015 -0.00040 1.93829 A4 1.88963 -0.00001 0.00038 0.00003 0.00041 1.89004 A5 1.92093 0.00002 -0.00039 0.00013 -0.00026 1.92067 A6 1.92341 0.00001 0.00045 0.00009 0.00054 1.92396 A7 1.95494 0.00003 -0.00077 -0.00001 -0.00078 1.95416 A8 1.93961 0.00007 0.00000 -0.00015 -0.00015 1.93947 A9 1.93057 -0.00002 0.00043 0.00012 0.00055 1.93112 A10 1.94379 -0.00018 0.00014 0.00007 0.00021 1.94400 A11 1.90536 0.00007 0.00025 0.00014 0.00039 1.90575 A12 1.78210 0.00003 0.00004 -0.00018 -0.00014 1.78197 A13 1.86683 0.00016 0.00004 0.00044 0.00048 1.86731 A14 1.86824 0.00002 -0.00073 -0.00008 -0.00082 1.86742 A15 2.00092 -0.00032 -0.00045 -0.00003 -0.00048 2.00044 A16 1.86985 -0.00004 0.00092 -0.00014 0.00078 1.87063 A17 1.92814 0.00009 0.00017 -0.00023 -0.00006 1.92809 A18 1.92410 0.00010 0.00013 0.00004 0.00017 1.92427 A19 2.07460 0.00008 0.00026 0.00032 0.00059 2.07519 A20 2.12516 -0.00018 -0.00014 -0.00052 -0.00064 2.12452 A21 2.08048 0.00010 0.00063 0.00014 0.00078 2.08127 A22 1.94631 0.00001 -0.00047 -0.00013 -0.00060 1.94571 A23 1.94601 -0.00010 0.00028 0.00001 0.00029 1.94631 A24 1.95689 0.00002 0.00027 0.00001 0.00028 1.95718 A25 1.84855 0.00003 -0.00039 -0.00007 -0.00046 1.84809 A26 1.87266 0.00001 0.00049 0.00019 0.00068 1.87334 A27 1.88831 0.00002 -0.00021 -0.00001 -0.00022 1.88808 A28 1.91150 -0.00004 0.00028 0.00000 0.00029 1.91178 A29 1.93048 0.00000 0.00038 -0.00009 0.00029 1.93077 A30 1.93078 0.00001 -0.00048 0.00009 -0.00038 1.93039 A31 1.89726 0.00000 0.00012 0.00001 0.00013 1.89740 A32 1.89645 0.00003 -0.00027 0.00000 -0.00027 1.89618 A33 1.89670 0.00000 -0.00004 -0.00002 -0.00006 1.89665 A34 1.92189 0.00011 0.00017 0.00018 0.00035 1.92224 A35 1.76945 0.00000 0.00013 -0.00014 0.00000 1.76945 D1 0.95382 0.00008 0.00432 0.00085 0.00517 0.95899 D2 3.14041 -0.00007 0.00393 0.00083 0.00476 -3.13801 D3 -1.17610 -0.00001 0.00423 0.00060 0.00483 -1.17127 D4 -1.13496 0.00009 0.00497 0.00107 0.00603 -1.12893 D5 1.05164 -0.00006 0.00457 0.00104 0.00562 1.05725 D6 3.01831 0.00000 0.00487 0.00081 0.00568 3.02399 D7 3.06537 0.00009 0.00446 0.00089 0.00535 3.07072 D8 -1.03122 -0.00007 0.00407 0.00086 0.00493 -1.02629 D9 0.93546 -0.00001 0.00437 0.00063 0.00500 0.94046 D10 -1.06582 -0.00001 0.00384 0.00020 0.00404 -1.06178 D11 -3.06528 -0.00006 0.00312 0.00018 0.00330 -3.06197 D12 1.07811 0.00001 0.00380 0.00022 0.00401 1.08212 D13 3.03307 0.00001 0.00431 0.00035 0.00466 3.03773 D14 1.03361 -0.00004 0.00359 0.00033 0.00392 1.03754 D15 -1.10618 0.00003 0.00427 0.00036 0.00463 -1.10155 D16 1.07844 0.00003 0.00405 0.00044 0.00449 1.08293 D17 -0.92102 -0.00001 0.00333 0.00043 0.00375 -0.91726 D18 -3.06081 0.00006 0.00400 0.00046 0.00446 -3.05635 D19 -1.09855 -0.00001 0.00439 0.00132 0.00571 -1.09285 D20 3.09389 0.00002 0.00383 0.00135 0.00518 3.09907 D21 0.99137 0.00001 0.00394 0.00137 0.00531 0.99669 D22 1.09427 -0.00005 0.00350 0.00124 0.00474 1.09901 D23 -0.99648 -0.00002 0.00293 0.00128 0.00421 -0.99226 D24 -3.09899 -0.00002 0.00305 0.00130 0.00435 -3.09464 D25 3.12575 -0.00003 0.00387 0.00134 0.00521 3.13096 D26 1.03501 0.00000 0.00330 0.00138 0.00468 1.03969 D27 -1.06751 -0.00001 0.00342 0.00140 0.00482 -1.06269 D28 1.07200 0.00001 0.00120 0.00124 0.00244 1.07444 D29 -1.08675 -0.00007 0.00171 0.00108 0.00279 -1.08396 D30 3.13733 0.00010 0.00142 0.00102 0.00244 3.13977 D31 -1.34608 -0.00010 -0.02561 -0.00102 -0.02662 -1.37270 D32 1.87857 -0.00015 -0.03756 -0.00024 -0.03781 1.84077 D33 0.76445 -0.00005 -0.02575 -0.00063 -0.02638 0.73807 D34 -2.29409 -0.00010 -0.03771 0.00014 -0.03756 -2.33165 D35 2.82780 0.00002 -0.02443 -0.00092 -0.02535 2.80245 D36 -0.23074 -0.00003 -0.03638 -0.00014 -0.03653 -0.26726 D37 1.24179 -0.00001 -0.00364 -0.00226 -0.00590 1.23589 D38 -0.82061 0.00000 -0.00303 -0.00209 -0.00512 -0.82573 D39 -2.94098 0.00003 -0.00315 -0.00209 -0.00524 -2.94622 D40 -1.81648 -0.00007 -0.01562 -0.00149 -0.01711 -1.83358 D41 2.40431 -0.00005 -0.01501 -0.00132 -0.01633 2.38798 D42 0.28394 -0.00002 -0.01513 -0.00132 -0.01645 0.26749 D43 -1.85685 0.00000 0.00174 -0.00233 -0.00059 -1.85744 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.077568 0.001800 NO RMS Displacement 0.019533 0.001200 NO Predicted change in Energy=-1.043398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.214897 -0.243419 1.960693 2 6 0 0.890516 0.647076 1.423775 3 1 0 0.031935 1.064212 1.948642 4 1 0 1.693402 1.385159 1.440079 5 6 0 0.512075 0.312376 -0.012313 6 6 0 -0.553698 -0.804813 -0.083963 7 1 0 -0.118223 -1.691742 0.381962 8 1 0 -0.703288 -1.036244 -1.141529 9 6 0 -1.851438 -0.464784 0.557049 10 1 0 -1.933492 -0.522464 1.634292 11 6 0 -3.056664 -0.137143 -0.245769 12 1 0 -3.455287 -1.025548 -0.753679 13 1 0 -2.827947 0.583408 -1.037595 14 1 0 -3.858349 0.273758 0.366388 15 6 0 0.063490 1.556110 -0.765221 16 1 0 -0.831660 1.962701 -0.296352 17 1 0 -0.164240 1.315173 -1.803159 18 1 0 0.842747 2.317370 -0.746770 19 8 0 1.671276 -0.091496 -0.761074 20 8 0 2.240229 -1.265561 -0.188786 21 1 0 3.027968 -0.908903 0.232269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089259 0.000000 3 H 1.763362 1.089334 0.000000 4 H 1.775464 1.090715 1.766951 0.000000 5 C 2.166938 1.522364 2.154330 2.157740 0.000000 6 C 2.761106 2.543032 2.822713 3.488287 1.545677 7 H 2.523338 2.751908 3.173691 3.724099 2.137573 8 H 3.732530 3.457537 3.808100 4.274578 2.137993 9 C 3.379590 3.083141 2.796687 4.094866 2.552322 10 H 3.177539 3.063847 2.545439 4.102573 3.064159 11 C 4.808950 4.356903 3.974687 5.265227 3.604507 12 H 5.458036 5.140523 4.881634 6.093692 4.252014 13 H 5.100780 4.459749 4.162656 5.217689 3.504342 14 H 5.342949 4.879463 4.273483 5.762810 4.386971 15 C 3.463329 2.510382 2.758263 2.747578 1.521503 16 H 3.761597 2.766875 2.567699 3.118443 2.147062 17 H 4.300908 3.460054 3.765299 3.738225 2.161049 18 H 3.745196 2.739240 3.081082 2.524865 2.160734 19 O 2.763943 2.434880 3.371300 2.650674 1.437881 20 O 2.591590 2.842580 3.856554 3.158882 2.346816 21 H 2.591822 2.899907 3.976850 2.915920 2.807323 6 7 8 9 10 6 C 0.000000 7 H 1.092414 0.000000 8 H 1.092878 1.758694 0.000000 9 C 1.486824 2.130755 2.128375 0.000000 10 H 2.221701 2.496146 3.079376 1.081903 0.000000 11 C 2.595535 3.383085 2.673789 1.484734 2.223650 12 H 2.986044 3.587408 2.779216 2.145879 2.875998 13 H 2.829979 3.812356 2.673621 2.143634 3.026877 14 H 3.505261 4.225161 3.734211 2.146972 2.438571 15 C 2.533573 3.449289 2.729442 3.082103 3.750476 16 H 2.789535 3.784714 3.118409 2.767838 3.334287 17 H 2.757109 3.717312 2.501497 3.403743 4.280565 18 H 3.483877 4.274398 3.713864 4.086436 4.630509 19 O 2.432655 2.658877 2.583766 3.779723 4.349467 20 O 2.833603 2.463672 3.102354 4.235475 4.614732 21 H 3.597106 3.245576 3.978166 4.910329 5.170212 11 12 13 14 15 11 C 0.000000 12 H 1.098242 0.000000 13 H 1.094757 1.750115 0.000000 14 H 1.089163 1.762160 1.768835 0.000000 15 C 3.587798 4.364274 3.062801 4.278527 0.000000 16 H 3.059828 4.002774 2.537135 3.528824 1.089242 17 H 3.591769 4.172694 2.866515 4.408846 1.089600 18 H 4.634764 5.445020 4.070036 5.245548 1.089540 19 O 4.756158 5.210965 4.557956 5.655204 2.302085 20 O 5.416055 5.728491 5.461279 6.314300 3.610027 21 H 6.151982 6.558833 6.175054 6.988422 3.982387 16 17 18 19 20 16 H 0.000000 17 H 1.770652 0.000000 18 H 1.769831 1.770418 0.000000 19 O 3.271143 2.536489 2.547410 0.000000 20 O 4.457550 3.879157 3.886091 1.424658 0.000000 21 H 4.839657 4.390862 4.017779 1.869626 0.961782 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.215332 -0.389156 1.935798 2 6 0 0.853862 0.539021 1.494991 3 1 0 -0.023351 0.860169 2.055356 4 1 0 1.623843 1.304918 1.595938 5 6 0 0.493908 0.344328 0.028662 6 6 0 -0.522084 -0.803497 -0.169770 7 1 0 -0.049604 -1.715744 0.201630 8 1 0 -0.658837 -0.926376 -1.247073 9 6 0 -1.834975 -0.590272 0.494684 10 1 0 -1.917119 -0.766633 1.558950 11 6 0 -3.051311 -0.230515 -0.277026 12 1 0 -3.409653 -1.075625 -0.879950 13 1 0 -2.852184 0.579967 -0.985516 14 1 0 -3.871629 0.077522 0.369865 15 6 0 -0.006475 1.641207 -0.589962 16 1 0 -0.919625 1.956314 -0.086661 17 1 0 -0.220930 1.503421 -1.649326 18 1 0 0.738885 2.428879 -0.484567 19 8 0 1.671435 0.073290 -0.750741 20 8 0 2.289491 -1.129841 -0.303378 21 1 0 3.059923 -0.786878 0.159046 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2299221 1.2190146 1.1458420 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5926037439 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5789310048 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005651 0.000253 -0.002144 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795370412 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003908 -0.000019366 0.000013397 2 6 0.000007227 0.000009708 -0.000004541 3 1 -0.000007002 -0.000004505 0.000013257 4 1 0.000003373 0.000003280 -0.000001696 5 6 -0.000001217 -0.000034620 -0.000033047 6 6 0.000014635 0.000024547 0.000001437 7 1 0.000003620 -0.000013398 -0.000007606 8 1 -0.000001289 -0.000004478 -0.000018908 9 6 0.000005225 0.000015783 0.000041416 10 1 0.000001292 0.000020600 0.000002759 11 6 -0.000021366 -0.000033029 -0.000006886 12 1 0.000010724 -0.000001792 -0.000013558 13 1 -0.000035890 0.000000330 -0.000010133 14 1 -0.000010002 -0.000002527 0.000001264 15 6 -0.000005442 0.000012962 0.000004758 16 1 0.000020688 0.000017253 0.000009336 17 1 -0.000004395 0.000000280 -0.000008820 18 1 0.000010564 -0.000002827 0.000002318 19 8 0.000007432 -0.000022106 0.000019130 20 8 -0.000031438 0.000035284 -0.000021635 21 1 0.000029353 -0.000001379 0.000017756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041416 RMS 0.000016239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098835 RMS 0.000022235 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.87D-06 DEPred=-1.04D-05 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 7.1352D-01 2.6486D-01 Trust test= 6.59D-01 RLast= 8.83D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00277 0.00336 0.00414 0.00695 Eigenvalues --- 0.00723 0.00826 0.01234 0.04055 0.04525 Eigenvalues --- 0.05507 0.05555 0.05579 0.05667 0.05722 Eigenvalues --- 0.05833 0.07056 0.07217 0.07529 0.09678 Eigenvalues --- 0.13150 0.15181 0.15852 0.15938 0.15965 Eigenvalues --- 0.15999 0.16000 0.16003 0.16034 0.16106 Eigenvalues --- 0.16139 0.16393 0.16817 0.17322 0.21847 Eigenvalues --- 0.23364 0.25931 0.28177 0.29396 0.30917 Eigenvalues --- 0.32400 0.32838 0.33165 0.33649 0.33825 Eigenvalues --- 0.33957 0.34045 0.34123 0.34159 0.34210 Eigenvalues --- 0.34219 0.34348 0.34763 0.35612 0.36687 Eigenvalues --- 0.42943 0.51100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.97068150D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97751 0.17160 -0.07025 -0.07942 0.00057 Iteration 1 RMS(Cart)= 0.00336304 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00002 0.00004 0.00002 0.00006 2.05846 R2 2.05854 0.00001 0.00000 0.00002 0.00002 2.05856 R3 2.06115 0.00001 0.00004 -0.00003 0.00001 2.06116 R4 2.87685 0.00002 0.00002 0.00006 0.00008 2.87693 R5 2.92091 0.00002 -0.00014 -0.00007 -0.00021 2.92069 R6 2.87522 0.00001 0.00002 0.00002 0.00004 2.87526 R7 2.71720 -0.00001 -0.00007 0.00005 -0.00002 2.71718 R8 2.06436 0.00001 0.00015 -0.00005 0.00010 2.06447 R9 2.06524 0.00002 -0.00001 0.00002 0.00001 2.06525 R10 2.80969 0.00005 0.00007 0.00004 0.00012 2.80981 R11 2.04450 0.00000 0.00002 0.00000 0.00002 2.04452 R12 2.80574 0.00005 -0.00001 0.00006 0.00005 2.80579 R13 2.07538 0.00000 0.00007 -0.00004 0.00003 2.07541 R14 2.06879 0.00000 -0.00003 0.00007 0.00004 2.06883 R15 2.05822 0.00001 0.00003 -0.00001 0.00002 2.05824 R16 2.05837 -0.00001 0.00005 -0.00001 0.00003 2.05840 R17 2.05905 0.00001 0.00001 0.00002 0.00002 2.05907 R18 2.05893 0.00001 0.00003 -0.00002 0.00001 2.05894 R19 2.69221 -0.00003 -0.00014 0.00003 -0.00011 2.69211 R20 1.81751 0.00003 0.00006 -0.00001 0.00004 1.81755 A1 1.88627 -0.00001 0.00003 -0.00007 -0.00004 1.88623 A2 1.90354 0.00000 0.00000 0.00000 0.00000 1.90353 A3 1.93829 0.00000 -0.00005 0.00003 -0.00002 1.93827 A4 1.89004 0.00000 -0.00005 0.00003 -0.00001 1.89003 A5 1.92067 0.00001 0.00005 0.00006 0.00011 1.92078 A6 1.92396 0.00000 0.00002 -0.00005 -0.00003 1.92393 A7 1.95416 -0.00002 0.00010 -0.00009 0.00001 1.95417 A8 1.93947 -0.00001 0.00003 0.00000 0.00003 1.93950 A9 1.93112 0.00000 -0.00013 0.00003 -0.00010 1.93102 A10 1.94400 0.00005 -0.00007 -0.00014 -0.00021 1.94379 A11 1.90575 0.00000 0.00000 0.00017 0.00016 1.90591 A12 1.78197 -0.00001 0.00007 0.00004 0.00011 1.78208 A13 1.86731 -0.00006 0.00005 -0.00001 0.00004 1.86735 A14 1.86742 0.00000 0.00010 0.00004 0.00014 1.86756 A15 2.00044 0.00010 0.00006 -0.00008 -0.00002 2.00042 A16 1.87063 0.00001 -0.00016 0.00000 -0.00016 1.87047 A17 1.92809 -0.00002 0.00003 0.00003 0.00006 1.92815 A18 1.92427 -0.00003 -0.00009 0.00002 -0.00007 1.92420 A19 2.07519 0.00000 -0.00009 0.00014 0.00002 2.07521 A20 2.12452 0.00002 0.00008 -0.00020 -0.00014 2.12439 A21 2.08127 -0.00002 -0.00012 0.00008 -0.00006 2.08121 A22 1.94571 -0.00002 0.00008 -0.00009 -0.00001 1.94570 A23 1.94631 0.00005 -0.00006 0.00009 0.00003 1.94633 A24 1.95718 0.00000 -0.00005 0.00008 0.00003 1.95721 A25 1.84809 -0.00002 0.00005 -0.00008 -0.00003 1.84806 A26 1.87334 0.00000 -0.00005 0.00006 0.00001 1.87335 A27 1.88808 -0.00002 0.00003 -0.00007 -0.00004 1.88804 A28 1.91178 0.00001 -0.00008 0.00002 -0.00006 1.91172 A29 1.93077 0.00001 0.00000 0.00002 0.00001 1.93078 A30 1.93039 -0.00002 0.00000 -0.00005 -0.00004 1.93035 A31 1.89740 0.00000 -0.00001 0.00003 0.00001 1.89741 A32 1.89618 0.00000 0.00008 -0.00002 0.00007 1.89625 A33 1.89665 0.00000 0.00002 0.00000 0.00002 1.89667 A34 1.92224 -0.00001 0.00004 -0.00002 0.00002 1.92226 A35 1.76945 0.00003 0.00019 -0.00002 0.00017 1.76962 D1 0.95899 -0.00002 -0.00010 0.00054 0.00044 0.95943 D2 -3.13801 0.00002 -0.00010 0.00029 0.00020 -3.13782 D3 -1.17127 0.00000 -0.00007 0.00037 0.00029 -1.17098 D4 -1.12893 -0.00001 -0.00013 0.00057 0.00044 -1.12849 D5 1.05725 0.00002 -0.00013 0.00032 0.00019 1.05744 D6 3.02399 0.00000 -0.00011 0.00040 0.00029 3.02428 D7 3.07072 -0.00002 -0.00012 0.00052 0.00040 3.07112 D8 -1.02629 0.00002 -0.00012 0.00027 0.00016 -1.02613 D9 0.94046 0.00000 -0.00010 0.00035 0.00025 0.94071 D10 -1.06178 0.00000 -0.00016 0.00085 0.00069 -1.06109 D11 -3.06197 0.00002 -0.00005 0.00084 0.00078 -3.06119 D12 1.08212 0.00000 -0.00005 0.00083 0.00078 1.08290 D13 3.03773 0.00000 -0.00022 0.00102 0.00080 3.03853 D14 1.03754 0.00002 -0.00011 0.00100 0.00090 1.03843 D15 -1.10155 0.00000 -0.00011 0.00100 0.00089 -1.10066 D16 1.08293 -0.00001 -0.00026 0.00094 0.00068 1.08362 D17 -0.91726 0.00001 -0.00015 0.00093 0.00078 -0.91648 D18 -3.05635 -0.00001 -0.00015 0.00093 0.00078 -3.05557 D19 -1.09285 0.00001 -0.00042 0.00063 0.00021 -1.09264 D20 3.09907 0.00000 -0.00034 0.00057 0.00023 3.09929 D21 0.99669 0.00000 -0.00037 0.00059 0.00022 0.99691 D22 1.09901 0.00001 -0.00032 0.00041 0.00009 1.09910 D23 -0.99226 0.00000 -0.00024 0.00035 0.00011 -0.99215 D24 -3.09464 0.00000 -0.00026 0.00037 0.00011 -3.09454 D25 3.13096 0.00002 -0.00031 0.00056 0.00025 3.13121 D26 1.03969 0.00001 -0.00024 0.00051 0.00027 1.03996 D27 -1.06269 0.00001 -0.00026 0.00053 0.00027 -1.06243 D28 1.07444 -0.00001 0.00005 -0.00037 -0.00032 1.07413 D29 -1.08396 0.00002 0.00001 -0.00039 -0.00038 -1.08434 D30 3.13977 -0.00003 0.00006 -0.00032 -0.00026 3.13951 D31 -1.37270 0.00004 0.00345 0.00068 0.00413 -1.36857 D32 1.84077 0.00006 0.00649 0.00035 0.00684 1.84761 D33 0.73807 0.00002 0.00358 0.00063 0.00421 0.74228 D34 -2.33165 0.00005 0.00662 0.00031 0.00693 -2.32472 D35 2.80245 0.00000 0.00335 0.00066 0.00401 2.80646 D36 -0.26726 0.00002 0.00639 0.00034 0.00673 -0.26054 D37 1.23589 -0.00002 -0.00049 -0.00109 -0.00158 1.23431 D38 -0.82573 -0.00001 -0.00057 -0.00099 -0.00156 -0.82730 D39 -2.94622 -0.00003 -0.00053 -0.00102 -0.00155 -2.94778 D40 -1.83358 0.00001 0.00256 -0.00142 0.00114 -1.83244 D41 2.38798 0.00001 0.00248 -0.00132 0.00116 2.38914 D42 0.26749 0.00000 0.00252 -0.00135 0.00117 0.26866 D43 -1.85744 0.00000 0.00013 0.00073 0.00087 -1.85657 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.013872 0.001800 NO RMS Displacement 0.003362 0.001200 NO Predicted change in Energy=-8.053504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.215879 -0.244845 1.960247 2 6 0 0.891977 0.646354 1.424145 3 1 0 0.033993 1.063779 1.949777 4 1 0 1.695478 1.383768 1.440664 5 6 0 0.512698 0.313039 -0.012090 6 6 0 -0.554356 -0.802744 -0.084169 7 1 0 -0.120085 -1.690366 0.381692 8 1 0 -0.704041 -1.033966 -1.141774 9 6 0 -1.851896 -0.461157 0.556561 10 1 0 -1.933216 -0.515124 1.634066 11 6 0 -3.058632 -0.140287 -0.246774 12 1 0 -3.455396 -1.032052 -0.750266 13 1 0 -2.832423 0.577191 -1.042132 14 1 0 -3.860885 0.271412 0.364125 15 6 0 0.065037 1.557735 -0.763998 16 1 0 -0.829450 1.964940 -0.294357 17 1 0 -0.163510 1.317693 -1.801978 18 1 0 0.845147 2.318124 -0.745465 19 8 0 1.671295 -0.091519 -0.761390 20 8 0 2.239410 -1.266272 -0.189821 21 1 0 3.027227 -0.910480 0.231873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089290 0.000000 3 H 1.763367 1.089345 0.000000 4 H 1.775489 1.090718 1.766953 0.000000 5 C 2.166982 1.522406 2.154458 2.157759 0.000000 6 C 2.761272 2.542985 2.822587 3.488224 1.545565 7 H 2.523126 2.751588 3.173002 3.723975 2.137547 8 H 3.732471 3.457555 3.808269 4.274589 2.138004 9 C 3.380588 3.083525 2.796973 4.095027 2.552263 10 H 3.177459 3.061832 2.542148 4.100075 3.062381 11 C 4.811790 4.360973 3.979816 5.269891 3.607628 12 H 5.457783 5.142447 4.884524 6.096545 4.254403 13 H 5.106738 4.467490 4.171885 5.226541 3.510071 14 H 5.346743 4.884048 4.279277 5.767967 4.389931 15 C 3.463416 2.510462 2.758538 2.747570 1.521524 16 H 3.761618 2.766810 2.567833 3.118225 2.147048 17 H 4.300997 3.460147 3.765520 3.738306 2.161085 18 H 3.745281 2.739382 3.081506 2.524925 2.160724 19 O 2.763733 2.434821 3.371335 2.650680 1.437868 20 O 2.591085 2.842287 3.856278 3.158648 2.346773 21 H 2.590623 2.899058 3.975972 2.915186 2.807023 6 7 8 9 10 6 C 0.000000 7 H 1.092470 0.000000 8 H 1.092885 1.758640 0.000000 9 C 1.486885 2.130893 2.128385 0.000000 10 H 2.221781 2.497415 3.079830 1.081916 0.000000 11 C 2.595513 3.381238 2.672786 1.484761 2.223650 12 H 2.985347 3.583156 2.779071 2.145910 2.875636 13 H 2.830460 3.811282 2.671285 2.143693 3.027170 14 H 3.505411 4.224035 3.733283 2.147027 2.438708 15 C 2.533314 3.449208 2.729672 3.081304 3.747062 16 H 2.789253 3.784376 3.118859 2.766841 3.329840 17 H 2.756789 3.717353 2.501668 3.402597 4.277555 18 H 3.483639 4.274359 3.713967 4.085794 4.626960 19 O 2.432692 2.659320 2.583625 3.779749 4.348580 20 O 2.833928 2.464487 3.102271 4.236045 4.615365 21 H 3.597114 3.245957 3.978005 4.910515 5.169957 11 12 13 14 15 11 C 0.000000 12 H 1.098258 0.000000 13 H 1.094778 1.750127 0.000000 14 H 1.089175 1.762188 1.768839 0.000000 15 C 3.592786 4.370428 3.071498 4.282540 0.000000 16 H 3.066512 4.010662 2.548905 3.534293 1.089260 17 H 3.595288 4.178985 2.872074 4.411041 1.089612 18 H 4.640255 5.451456 4.079630 5.250424 1.089544 19 O 4.758089 5.212263 4.561739 5.657165 2.302197 20 O 5.416671 5.727108 5.463358 6.315451 3.610068 21 H 6.153047 6.557727 6.178330 6.990025 3.982263 16 17 18 19 20 16 H 0.000000 17 H 1.770685 0.000000 18 H 1.769890 1.770443 0.000000 19 O 3.271219 2.536771 2.547382 0.000000 20 O 4.457529 3.879426 3.885949 1.424601 0.000000 21 H 4.839310 4.391140 4.017530 1.869712 0.961806 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.216695 -0.384904 1.936321 2 6 0 0.856030 0.542618 1.493403 3 1 0 -0.020309 0.866298 2.053700 4 1 0 1.627058 1.307801 1.591772 5 6 0 0.494733 0.344588 0.027808 6 6 0 -0.523217 -0.801995 -0.166858 7 1 0 -0.052276 -1.713971 0.207315 8 1 0 -0.660391 -0.928178 -1.243733 9 6 0 -1.835710 -0.584321 0.497075 10 1 0 -1.917117 -0.753409 1.562590 11 6 0 -3.053266 -0.233263 -0.276766 12 1 0 -3.410181 -1.083912 -0.872736 13 1 0 -2.856268 0.571968 -0.991843 14 1 0 -3.873875 0.078232 0.368117 15 6 0 -0.004270 1.640545 -0.593906 16 1 0 -0.916510 1.958338 -0.090603 17 1 0 -0.219899 1.500206 -1.652709 18 1 0 0.742397 2.427353 -0.491307 19 8 0 1.671368 0.069721 -0.751580 20 8 0 2.288124 -1.132868 -0.301158 21 1 0 3.058950 -0.789679 0.160488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2291261 1.2183891 1.1452801 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5587069090 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5450415842 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001560 -0.000135 0.000314 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795371122 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002574 -0.000002797 0.000002553 2 6 0.000001859 0.000000093 -0.000003186 3 1 0.000000515 -0.000001414 0.000002162 4 1 0.000001062 0.000003703 0.000001216 5 6 -0.000013873 0.000000220 -0.000004769 6 6 0.000006624 0.000000169 -0.000005119 7 1 0.000000056 -0.000013078 -0.000005351 8 1 -0.000000779 0.000003022 -0.000001560 9 6 -0.000006331 -0.000017849 0.000012804 10 1 0.000006823 0.000025733 0.000000530 11 6 -0.000009059 -0.000016843 -0.000000538 12 1 0.000010805 0.000003273 -0.000009194 13 1 -0.000012933 0.000003762 0.000003049 14 1 -0.000001378 -0.000006073 -0.000000299 15 6 0.000009431 0.000009463 0.000005425 16 1 0.000010084 0.000002900 -0.000000258 17 1 -0.000000955 0.000001024 -0.000000767 18 1 0.000003523 0.000000927 -0.000000950 19 8 0.000002056 -0.000000916 0.000010928 20 8 -0.000016433 0.000003060 -0.000008748 21 1 0.000011477 0.000001621 0.000002074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025733 RMS 0.000007505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043189 RMS 0.000009698 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -7.10D-07 DEPred=-8.05D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.45D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00296 0.00308 0.00388 0.00579 Eigenvalues --- 0.00705 0.00865 0.01251 0.04053 0.04545 Eigenvalues --- 0.05513 0.05559 0.05579 0.05663 0.05735 Eigenvalues --- 0.05844 0.07066 0.07206 0.07585 0.09685 Eigenvalues --- 0.13208 0.15555 0.15800 0.15927 0.15963 Eigenvalues --- 0.15994 0.16000 0.16013 0.16025 0.16111 Eigenvalues --- 0.16136 0.16376 0.16866 0.17275 0.21726 Eigenvalues --- 0.23591 0.26918 0.28170 0.29456 0.30917 Eigenvalues --- 0.32816 0.32911 0.33238 0.33682 0.33816 Eigenvalues --- 0.34007 0.34068 0.34134 0.34195 0.34211 Eigenvalues --- 0.34286 0.34351 0.34793 0.35877 0.37706 Eigenvalues --- 0.43006 0.52698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.86890478D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85274 0.18331 0.02213 -0.00860 -0.04958 Iteration 1 RMS(Cart)= 0.00148814 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 0.00000 0.00001 0.00000 0.00001 2.05848 R2 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R3 2.06116 0.00000 0.00002 -0.00002 0.00000 2.06116 R4 2.87693 0.00000 0.00001 0.00001 0.00002 2.87695 R5 2.92069 0.00002 -0.00006 -0.00003 -0.00009 2.92061 R6 2.87526 0.00000 0.00001 0.00000 0.00001 2.87527 R7 2.71718 -0.00001 -0.00004 0.00001 -0.00003 2.71715 R8 2.06447 0.00001 0.00007 -0.00001 0.00006 2.06453 R9 2.06525 0.00000 0.00000 -0.00001 -0.00001 2.06524 R10 2.80981 0.00001 0.00003 0.00001 0.00004 2.80985 R11 2.04452 0.00000 0.00001 -0.00001 0.00000 2.04453 R12 2.80579 0.00001 -0.00001 0.00001 0.00000 2.80579 R13 2.07541 0.00000 0.00003 -0.00003 0.00000 2.07541 R14 2.06883 0.00000 -0.00002 0.00004 0.00002 2.06885 R15 2.05824 0.00000 0.00001 -0.00002 0.00000 2.05824 R16 2.05840 -0.00001 0.00002 -0.00002 0.00000 2.05841 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.05894 0.00000 0.00002 -0.00001 0.00000 2.05894 R19 2.69211 -0.00001 -0.00008 0.00002 -0.00006 2.69205 R20 1.81755 0.00001 0.00003 -0.00001 0.00002 1.81757 A1 1.88623 0.00000 0.00002 -0.00004 -0.00003 1.88620 A2 1.90353 0.00000 0.00000 0.00001 0.00001 1.90355 A3 1.93827 0.00000 -0.00003 0.00002 -0.00002 1.93825 A4 1.89003 0.00000 -0.00003 0.00001 -0.00002 1.89001 A5 1.92078 0.00000 0.00002 0.00001 0.00004 1.92082 A6 1.92393 0.00000 0.00002 -0.00001 0.00001 1.92394 A7 1.95417 -0.00001 0.00006 -0.00005 0.00001 1.95418 A8 1.93950 -0.00001 0.00000 0.00001 0.00001 1.93951 A9 1.93102 0.00001 -0.00003 0.00001 -0.00003 1.93099 A10 1.94379 0.00003 -0.00002 0.00001 -0.00001 1.94377 A11 1.90591 -0.00001 -0.00003 0.00004 0.00001 1.90592 A12 1.78208 -0.00001 0.00001 0.00000 0.00001 1.78209 A13 1.86735 -0.00002 0.00003 0.00001 0.00005 1.86740 A14 1.86756 0.00000 0.00004 0.00003 0.00006 1.86762 A15 2.00042 0.00004 0.00004 -0.00004 0.00001 2.00043 A16 1.87047 0.00000 -0.00008 -0.00001 -0.00009 1.87038 A17 1.92815 -0.00001 0.00001 -0.00001 0.00000 1.92815 A18 1.92420 -0.00001 -0.00005 0.00001 -0.00003 1.92417 A19 2.07521 0.00000 -0.00005 0.00008 0.00003 2.07524 A20 2.12439 0.00000 0.00004 -0.00012 -0.00009 2.12430 A21 2.08121 0.00000 -0.00006 0.00007 0.00000 2.08121 A22 1.94570 -0.00001 0.00004 -0.00006 -0.00001 1.94569 A23 1.94633 0.00002 -0.00004 0.00003 -0.00001 1.94633 A24 1.95721 0.00000 -0.00003 0.00005 0.00002 1.95722 A25 1.84806 -0.00001 0.00003 -0.00005 -0.00002 1.84805 A26 1.87335 0.00000 -0.00003 0.00007 0.00005 1.87340 A27 1.88804 -0.00001 0.00002 -0.00005 -0.00003 1.88801 A28 1.91172 0.00000 -0.00004 0.00001 -0.00003 1.91169 A29 1.93078 0.00000 0.00000 0.00000 0.00000 1.93077 A30 1.93035 0.00000 0.00000 -0.00001 -0.00001 1.93034 A31 1.89741 0.00000 -0.00001 0.00001 0.00000 1.89740 A32 1.89625 0.00000 0.00004 0.00001 0.00005 1.89629 A33 1.89667 0.00000 0.00001 -0.00001 0.00000 1.89667 A34 1.92226 0.00000 0.00003 -0.00001 0.00002 1.92228 A35 1.76962 0.00001 0.00006 0.00001 0.00007 1.76969 D1 0.95943 -0.00001 -0.00011 0.00022 0.00011 0.95955 D2 -3.13782 0.00001 -0.00009 0.00020 0.00011 -3.13771 D3 -1.17098 0.00000 -0.00009 0.00021 0.00012 -1.17086 D4 -1.12849 -0.00001 -0.00012 0.00026 0.00013 -1.12836 D5 1.05744 0.00001 -0.00011 0.00024 0.00013 1.05757 D6 3.02428 0.00000 -0.00011 0.00024 0.00014 3.02442 D7 3.07112 -0.00001 -0.00011 0.00024 0.00013 3.07125 D8 -1.02613 0.00001 -0.00010 0.00022 0.00012 -1.02601 D9 0.94071 0.00000 -0.00010 0.00023 0.00013 0.94084 D10 -1.06109 0.00000 -0.00012 -0.00027 -0.00040 -1.06149 D11 -3.06119 0.00000 -0.00007 -0.00028 -0.00035 -3.06154 D12 1.08290 0.00000 -0.00006 -0.00029 -0.00036 1.08255 D13 3.03853 0.00000 -0.00015 -0.00025 -0.00041 3.03812 D14 1.03843 0.00000 -0.00010 -0.00026 -0.00036 1.03807 D15 -1.10066 -0.00001 -0.00009 -0.00027 -0.00037 -1.10103 D16 1.08362 0.00000 -0.00014 -0.00028 -0.00042 1.08320 D17 -0.91648 0.00000 -0.00009 -0.00028 -0.00037 -0.91685 D18 -3.05557 -0.00001 -0.00008 -0.00030 -0.00038 -3.05595 D19 -1.09264 0.00000 -0.00023 0.00030 0.00007 -1.09256 D20 3.09929 0.00000 -0.00019 0.00028 0.00010 3.09939 D21 0.99691 0.00000 -0.00020 0.00031 0.00011 0.99702 D22 1.09910 0.00001 -0.00016 0.00024 0.00008 1.09918 D23 -0.99215 0.00000 -0.00012 0.00023 0.00011 -0.99204 D24 -3.09454 0.00000 -0.00013 0.00025 0.00012 -3.09442 D25 3.13121 0.00000 -0.00020 0.00029 0.00009 3.13130 D26 1.03996 0.00000 -0.00016 0.00027 0.00012 1.04008 D27 -1.06243 0.00000 -0.00017 0.00030 0.00013 -1.06230 D28 1.07413 0.00001 0.00025 0.00017 0.00042 1.07455 D29 -1.08434 0.00002 0.00021 0.00021 0.00042 -1.08392 D30 3.13951 -0.00001 0.00024 0.00019 0.00043 3.13994 D31 -1.36857 0.00002 0.00147 0.00077 0.00224 -1.36633 D32 1.84761 0.00002 0.00296 0.00018 0.00315 1.85076 D33 0.74228 0.00001 0.00155 0.00076 0.00231 0.74459 D34 -2.32472 0.00002 0.00304 0.00017 0.00321 -2.32151 D35 2.80646 0.00000 0.00143 0.00075 0.00218 2.80864 D36 -0.26054 0.00001 0.00292 0.00017 0.00308 -0.25745 D37 1.23431 -0.00001 -0.00015 -0.00126 -0.00140 1.23290 D38 -0.82730 -0.00001 -0.00019 -0.00118 -0.00137 -0.82867 D39 -2.94778 -0.00001 -0.00017 -0.00117 -0.00134 -2.94912 D40 -1.83244 -0.00001 0.00135 -0.00184 -0.00050 -1.83294 D41 2.38914 0.00000 0.00130 -0.00177 -0.00046 2.38867 D42 0.26866 -0.00001 0.00132 -0.00175 -0.00043 0.26822 D43 -1.85657 -0.00001 -0.00003 -0.00064 -0.00067 -1.85724 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005589 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-1.987960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.215649 -0.245131 1.960291 2 6 0 0.892182 0.646331 1.424347 3 1 0 0.034297 1.063963 1.949977 4 1 0 1.695963 1.383436 1.441164 5 6 0 0.512989 0.313482 -0.012030 6 6 0 -0.554579 -0.801717 -0.084531 7 1 0 -0.120720 -1.689820 0.380869 8 1 0 -0.704492 -1.032444 -1.142205 9 6 0 -1.851930 -0.459791 0.556452 10 1 0 -1.932621 -0.512166 1.634084 11 6 0 -3.059513 -0.141840 -0.246769 12 1 0 -3.455012 -1.034853 -0.749046 13 1 0 -2.834783 0.575051 -1.043087 14 1 0 -3.862180 0.269326 0.363942 15 6 0 0.066079 1.558544 -0.763790 16 1 0 -0.828249 1.966125 -0.294168 17 1 0 -0.162495 1.318784 -1.801831 18 1 0 0.846613 2.318496 -0.745062 19 8 0 1.671525 -0.091508 -0.761163 20 8 0 2.238619 -1.266947 -0.190069 21 1 0 3.026907 -0.912098 0.231561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089298 0.000000 3 H 1.763356 1.089344 0.000000 4 H 1.775507 1.090720 1.766943 0.000000 5 C 2.166986 1.522418 2.154493 2.157778 0.000000 6 C 2.761302 2.542965 2.822545 3.488206 1.545518 7 H 2.523406 2.751802 3.173240 3.724173 2.137563 8 H 3.732597 3.457577 3.808192 4.274630 2.138006 9 C 3.380367 3.083326 2.796711 4.094844 2.552247 10 H 3.176369 3.060329 2.540224 4.098432 3.061437 11 C 4.812358 4.362308 3.981371 5.271635 3.609043 12 H 5.457036 5.142773 4.885185 6.097351 4.255142 13 H 5.108715 4.470299 4.174816 5.229976 3.512702 14 H 5.347647 4.885749 4.281295 5.770147 4.391515 15 C 3.463433 2.510483 2.758651 2.747546 1.521529 16 H 3.761616 2.766773 2.567892 3.118101 2.147033 17 H 4.301008 3.460168 3.765597 3.738324 2.161087 18 H 3.745305 2.739443 3.081712 2.524940 2.160722 19 O 2.763645 2.434796 3.371336 2.650717 1.437853 20 O 2.591259 2.842510 3.856420 3.159102 2.346754 21 H 2.591141 2.899739 3.976617 2.916166 2.807342 6 7 8 9 10 6 C 0.000000 7 H 1.092502 0.000000 8 H 1.092878 1.758604 0.000000 9 C 1.486907 2.130937 2.128375 0.000000 10 H 2.221818 2.498079 3.080060 1.081917 0.000000 11 C 2.595467 3.380337 2.672284 1.484760 2.223653 12 H 2.984702 3.580949 2.778478 2.145902 2.875793 13 H 2.830839 3.810962 2.670581 2.143694 3.027075 14 H 3.505493 4.223394 3.732837 2.147038 2.438685 15 C 2.533267 3.449204 2.729505 3.081473 3.745990 16 H 2.789227 3.784469 3.118637 2.767046 3.328621 17 H 2.756695 3.717206 2.501427 3.402795 4.276825 18 H 3.483585 4.274348 3.713819 4.085945 4.625702 19 O 2.432646 2.659131 2.583797 3.779745 4.347876 20 O 2.833644 2.463995 3.102170 4.235728 4.614810 21 H 3.597102 3.245721 3.978072 4.910518 5.169520 11 12 13 14 15 11 C 0.000000 12 H 1.098259 0.000000 13 H 1.094787 1.750124 0.000000 14 H 1.089174 1.762217 1.768825 0.000000 15 C 3.595545 4.373101 3.075755 4.285450 0.000000 16 H 3.069903 4.014059 2.553849 3.537934 1.089262 17 H 3.597826 4.181940 2.875752 4.413570 1.089614 18 H 4.643207 5.454259 4.084249 5.253734 1.089546 19 O 4.759186 5.212622 4.564054 5.658440 2.302202 20 O 5.416575 5.725711 5.464431 6.315600 3.610053 21 H 6.153585 6.556824 6.180271 6.990909 3.982624 16 17 18 19 20 16 H 0.000000 17 H 1.770685 0.000000 18 H 1.769924 1.770447 0.000000 19 O 3.271209 2.536837 2.547324 0.000000 20 O 4.457496 3.879321 3.886013 1.424571 0.000000 21 H 4.839709 4.391333 4.017986 1.869741 0.961815 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.216455 -0.383020 1.936811 2 6 0 0.856447 0.544268 1.492849 3 1 0 -0.019701 0.869138 2.052753 4 1 0 1.627973 1.309052 1.590443 5 6 0 0.495130 0.344855 0.027434 6 6 0 -0.523665 -0.801117 -0.166037 7 1 0 -0.053347 -1.713164 0.208836 8 1 0 -0.661147 -0.928215 -1.242757 9 6 0 -1.835911 -0.581889 0.497924 10 1 0 -1.916777 -0.747935 1.563960 11 6 0 -3.054115 -0.234494 -0.276549 12 1 0 -3.409954 -1.087155 -0.870282 13 1 0 -2.858372 0.569181 -0.993731 14 1 0 -3.875016 0.077552 0.367694 15 6 0 -0.002812 1.640490 -0.595809 16 1 0 -0.914812 1.959579 -0.092890 17 1 0 -0.218543 1.499077 -1.654451 18 1 0 0.744507 2.426802 -0.494130 19 8 0 1.671630 0.068186 -0.751490 20 8 0 2.287090 -1.134639 -0.300024 21 1 0 3.058529 -0.791946 0.160986 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2282143 1.2182374 1.1450546 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5445453957 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5308841455 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000651 -0.000009 0.000169 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795371231 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000604 0.000000337 -0.000000435 2 6 0.000003520 -0.000002766 -0.000001052 3 1 0.000001718 0.000001028 0.000000233 4 1 0.000000470 -0.000000486 0.000000134 5 6 -0.000010888 -0.000000266 0.000013329 6 6 -0.000003973 -0.000003575 -0.000002934 7 1 -0.000000013 -0.000002826 -0.000003464 8 1 -0.000001865 0.000002361 0.000000361 9 6 -0.000009601 -0.000027736 -0.000002601 10 1 0.000009639 0.000025734 0.000000753 11 6 -0.000007374 -0.000010297 0.000003207 12 1 0.000009141 0.000004977 -0.000008500 13 1 -0.000000010 0.000011099 0.000003503 14 1 -0.000000161 -0.000007134 -0.000000338 15 6 0.000006941 0.000000329 0.000003597 16 1 0.000000513 -0.000001132 -0.000000884 17 1 0.000000477 0.000000887 0.000001053 18 1 -0.000000897 0.000002953 0.000000557 19 8 0.000003615 0.000013116 -0.000011088 20 8 0.000000510 -0.000013726 0.000006639 21 1 -0.000001158 0.000007122 -0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027736 RMS 0.000007153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013273 RMS 0.000003893 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.10D-07 DEPred=-1.99D-07 R= 5.51D-01 Trust test= 5.51D-01 RLast= 7.33D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00246 0.00310 0.00354 0.00542 Eigenvalues --- 0.00746 0.00928 0.01285 0.04087 0.04554 Eigenvalues --- 0.05534 0.05571 0.05578 0.05667 0.05742 Eigenvalues --- 0.05908 0.07084 0.07197 0.07576 0.09685 Eigenvalues --- 0.13189 0.15632 0.15835 0.15913 0.15965 Eigenvalues --- 0.15990 0.16004 0.16024 0.16028 0.16114 Eigenvalues --- 0.16158 0.16562 0.17012 0.17539 0.21565 Eigenvalues --- 0.23891 0.27104 0.28134 0.29479 0.30916 Eigenvalues --- 0.32821 0.32913 0.33279 0.33733 0.33818 Eigenvalues --- 0.34014 0.34075 0.34132 0.34199 0.34211 Eigenvalues --- 0.34269 0.34354 0.34819 0.35985 0.37858 Eigenvalues --- 0.43032 0.53056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.04283907D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27199 -0.03360 -0.20497 -0.03317 -0.00025 Iteration 1 RMS(Cart)= 0.00102497 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00000 0.00002 -0.00001 0.00001 2.05849 R2 2.05856 0.00000 0.00001 -0.00001 0.00000 2.05856 R3 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R4 2.87695 0.00000 0.00003 -0.00001 0.00002 2.87697 R5 2.92061 0.00001 -0.00005 0.00002 -0.00003 2.92057 R6 2.87527 0.00000 0.00001 -0.00001 0.00000 2.87528 R7 2.71715 0.00000 -0.00002 0.00000 -0.00002 2.71713 R8 2.06453 0.00000 0.00002 0.00000 0.00002 2.06455 R9 2.06524 0.00000 0.00001 -0.00001 0.00000 2.06524 R10 2.80985 0.00000 0.00004 0.00000 0.00004 2.80989 R11 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 R12 2.80579 0.00000 0.00001 0.00000 0.00001 2.80580 R13 2.07541 0.00000 0.00000 -0.00003 -0.00002 2.07539 R14 2.06885 0.00000 0.00003 0.00003 0.00005 2.06890 R15 2.05824 0.00000 0.00000 -0.00002 -0.00002 2.05822 R16 2.05841 0.00000 0.00001 -0.00001 0.00000 2.05840 R17 2.05907 0.00000 0.00001 -0.00001 0.00000 2.05907 R18 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 R19 2.69205 0.00001 -0.00006 0.00005 -0.00001 2.69204 R20 1.81757 0.00000 0.00002 -0.00001 0.00001 1.81757 A1 1.88620 0.00000 -0.00003 0.00000 -0.00003 1.88617 A2 1.90355 0.00000 0.00000 0.00000 0.00000 1.90355 A3 1.93825 0.00000 -0.00002 -0.00002 -0.00005 1.93820 A4 1.89001 0.00000 0.00001 0.00000 0.00001 1.89002 A5 1.92082 0.00000 0.00003 0.00001 0.00004 1.92086 A6 1.92394 0.00000 0.00001 0.00001 0.00002 1.92396 A7 1.95418 0.00000 -0.00002 0.00005 0.00003 1.95421 A8 1.93951 0.00000 0.00001 0.00000 0.00001 1.93951 A9 1.93099 0.00000 -0.00001 -0.00005 -0.00006 1.93093 A10 1.94377 0.00000 -0.00005 0.00006 0.00001 1.94378 A11 1.90592 0.00000 0.00005 -0.00001 0.00004 1.90596 A12 1.78209 0.00000 0.00003 -0.00006 -0.00003 1.78206 A13 1.86740 0.00000 0.00004 0.00000 0.00004 1.86743 A14 1.86762 0.00000 0.00002 0.00002 0.00004 1.86767 A15 2.00043 0.00001 -0.00002 0.00006 0.00004 2.00047 A16 1.87038 0.00000 -0.00004 -0.00002 -0.00005 1.87033 A17 1.92815 0.00000 0.00001 -0.00001 0.00000 1.92814 A18 1.92417 -0.00001 -0.00002 -0.00005 -0.00007 1.92409 A19 2.07524 0.00000 0.00003 0.00003 0.00007 2.07530 A20 2.12430 0.00000 -0.00008 -0.00006 -0.00014 2.12416 A21 2.08121 0.00001 0.00001 0.00007 0.00008 2.08130 A22 1.94569 0.00000 -0.00002 -0.00003 -0.00005 1.94564 A23 1.94633 0.00000 0.00001 -0.00001 0.00000 1.94633 A24 1.95722 0.00000 0.00002 0.00003 0.00005 1.95727 A25 1.84805 0.00000 -0.00003 -0.00003 -0.00006 1.84799 A26 1.87340 0.00000 0.00004 0.00009 0.00013 1.87352 A27 1.88801 0.00000 -0.00002 -0.00005 -0.00007 1.88794 A28 1.91169 0.00000 -0.00001 0.00001 -0.00001 1.91169 A29 1.93077 0.00000 0.00001 0.00000 0.00001 1.93079 A30 1.93034 0.00000 -0.00003 -0.00001 -0.00003 1.93031 A31 1.89740 0.00000 0.00001 0.00000 0.00000 1.89741 A32 1.89629 0.00000 0.00002 0.00000 0.00002 1.89632 A33 1.89667 0.00000 0.00000 0.00000 0.00000 1.89667 A34 1.92228 -0.00001 0.00002 -0.00003 -0.00001 1.92227 A35 1.76969 -0.00001 0.00006 -0.00008 -0.00002 1.76966 D1 0.95955 0.00000 0.00031 0.00001 0.00032 0.95986 D2 -3.13771 0.00000 0.00024 0.00012 0.00036 -3.13735 D3 -1.17086 0.00000 0.00026 0.00002 0.00029 -1.17058 D4 -1.12836 0.00000 0.00034 0.00001 0.00036 -1.12800 D5 1.05757 0.00000 0.00027 0.00012 0.00039 1.05797 D6 3.02442 0.00000 0.00030 0.00003 0.00033 3.02474 D7 3.07125 0.00000 0.00031 0.00000 0.00031 3.07156 D8 -1.02601 0.00000 0.00024 0.00011 0.00035 -1.02566 D9 0.94084 0.00000 0.00026 0.00001 0.00028 0.94111 D10 -1.06149 0.00000 0.00019 0.00017 0.00036 -1.06113 D11 -3.06154 0.00000 0.00020 0.00018 0.00038 -3.06115 D12 1.08255 0.00000 0.00022 0.00019 0.00041 1.08296 D13 3.03812 0.00000 0.00024 0.00009 0.00032 3.03845 D14 1.03807 0.00000 0.00025 0.00010 0.00034 1.03842 D15 -1.10103 0.00000 0.00027 0.00011 0.00038 -1.10065 D16 1.08320 0.00000 0.00020 0.00013 0.00033 1.08353 D17 -0.91685 0.00000 0.00021 0.00014 0.00036 -0.91650 D18 -3.05595 0.00000 0.00023 0.00016 0.00039 -3.05557 D19 -1.09256 0.00000 0.00026 0.00010 0.00036 -1.09220 D20 3.09939 0.00000 0.00026 0.00010 0.00036 3.09975 D21 0.99702 0.00000 0.00026 0.00010 0.00037 0.99738 D22 1.09918 0.00000 0.00020 0.00021 0.00041 1.09960 D23 -0.99204 0.00000 0.00020 0.00020 0.00040 -0.99164 D24 -3.09442 0.00000 0.00020 0.00021 0.00041 -3.09401 D25 3.13130 0.00000 0.00026 0.00019 0.00045 3.13175 D26 1.04008 0.00000 0.00025 0.00018 0.00044 1.04051 D27 -1.06230 0.00000 0.00026 0.00019 0.00045 -1.06185 D28 1.07455 0.00000 0.00012 0.00000 0.00013 1.07468 D29 -1.08392 0.00000 0.00012 -0.00002 0.00010 -1.08381 D30 3.13994 0.00000 0.00014 -0.00004 0.00009 3.14003 D31 -1.36633 0.00001 0.00069 0.00067 0.00137 -1.36496 D32 1.85076 0.00000 0.00121 0.00004 0.00125 1.85200 D33 0.74459 0.00001 0.00074 0.00071 0.00145 0.74603 D34 -2.32151 0.00000 0.00126 0.00007 0.00133 -2.32018 D35 2.80864 0.00000 0.00069 0.00064 0.00134 2.80998 D36 -0.25745 0.00000 0.00121 0.00001 0.00122 -0.25624 D37 1.23290 -0.00001 -0.00096 -0.00189 -0.00285 1.23006 D38 -0.82867 -0.00001 -0.00092 -0.00182 -0.00274 -0.83141 D39 -2.94912 0.00000 -0.00091 -0.00178 -0.00269 -2.95180 D40 -1.83294 -0.00001 -0.00044 -0.00253 -0.00297 -1.83591 D41 2.38867 -0.00001 -0.00040 -0.00246 -0.00286 2.38581 D42 0.26822 -0.00001 -0.00039 -0.00241 -0.00281 0.26542 D43 -1.85724 0.00000 0.00001 -0.00020 -0.00019 -1.85743 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004825 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-8.979653D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.216282 -0.245223 1.960144 2 6 0 0.892627 0.646305 1.424410 3 1 0 0.034878 1.063812 1.950362 4 1 0 1.696380 1.383441 1.441097 5 6 0 0.513050 0.313567 -0.011903 6 6 0 -0.554799 -0.801351 -0.084235 7 1 0 -0.121238 -1.689498 0.381387 8 1 0 -0.704715 -1.032316 -1.141855 9 6 0 -1.852170 -0.458964 0.556513 10 1 0 -1.932706 -0.509801 1.634225 11 6 0 -3.059874 -0.142480 -0.247116 12 1 0 -3.453382 -1.035766 -0.750445 13 1 0 -2.835978 0.575518 -1.042710 14 1 0 -3.863623 0.266772 0.363440 15 6 0 0.066341 1.558753 -0.763581 16 1 0 -0.827564 1.966793 -0.293556 17 1 0 -0.162855 1.318999 -1.801487 18 1 0 0.847257 2.318326 -0.745307 19 8 0 1.671377 -0.091648 -0.761219 20 8 0 2.238217 -1.267300 -0.190322 21 1 0 3.026745 -0.912718 0.231094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089305 0.000000 3 H 1.763344 1.089344 0.000000 4 H 1.775514 1.090719 1.766947 0.000000 5 C 2.166968 1.522428 2.154530 2.157802 0.000000 6 C 2.761430 2.542982 2.822435 3.488232 1.545501 7 H 2.523364 2.751689 3.172818 3.724202 2.137584 8 H 3.732579 3.457598 3.808223 4.274668 2.138024 9 C 3.381015 3.083629 2.796893 4.095015 2.552286 10 H 3.176846 3.059920 2.539210 4.097796 3.060946 11 C 4.813322 4.363306 3.982655 5.272613 3.609583 12 H 5.456924 5.142679 4.885749 6.097169 4.254260 13 H 5.109947 4.471486 4.175971 5.231091 3.513854 14 H 5.349490 4.887905 4.283912 5.772515 4.392987 15 C 3.463433 2.510500 2.758884 2.747429 1.521531 16 H 3.761580 2.766614 2.567946 3.117630 2.147029 17 H 4.301009 3.460197 3.765712 3.738350 2.161100 18 H 3.745321 2.739595 3.082271 2.524952 2.160702 19 O 2.763425 2.434749 3.371334 2.650795 1.437845 20 O 2.591042 2.842509 3.856335 3.159358 2.346737 21 H 2.590934 2.899830 3.976659 2.916560 2.807398 6 7 8 9 10 6 C 0.000000 7 H 1.092513 0.000000 8 H 1.092877 1.758579 0.000000 9 C 1.486929 2.130964 2.128342 0.000000 10 H 2.221876 2.498540 3.080195 1.081912 0.000000 11 C 2.595388 3.379920 2.671917 1.484767 2.223708 12 H 2.983382 3.579328 2.776398 2.145861 2.876759 13 H 2.831646 3.811583 2.671562 2.143723 3.026516 14 H 3.505655 4.222885 3.732593 2.147071 2.438524 15 C 2.533262 3.449242 2.729700 3.081317 3.744940 16 H 2.789416 3.784562 3.119193 2.767080 3.327340 17 H 2.756530 3.717220 2.501482 3.402220 4.275628 18 H 3.483556 4.274351 3.713848 4.085949 4.624788 19 O 2.432662 2.659350 2.583709 3.779778 4.347691 20 O 2.833602 2.464170 3.101851 4.235851 4.615125 21 H 3.597123 3.245886 3.977824 4.910763 5.169842 11 12 13 14 15 11 C 0.000000 12 H 1.098248 0.000000 13 H 1.094815 1.750098 0.000000 14 H 1.089165 1.762283 1.768796 0.000000 15 C 3.596408 4.372660 3.077031 4.287658 0.000000 16 H 3.071546 4.014851 2.555505 3.541097 1.089260 17 H 3.597875 4.180571 2.876472 4.414722 1.089615 18 H 4.644290 5.453939 4.085590 5.256480 1.089548 19 O 4.759372 5.211011 4.565150 5.659466 2.302166 20 O 5.416476 5.723779 5.465345 6.316050 3.610020 21 H 6.153769 6.555197 6.181338 6.991844 3.982654 16 17 18 19 20 16 H 0.000000 17 H 1.770687 0.000000 18 H 1.769938 1.770451 0.000000 19 O 3.271177 2.537024 2.547038 0.000000 20 O 4.457469 3.879426 3.885806 1.424566 0.000000 21 H 4.839684 4.391525 4.017856 1.869723 0.961819 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.217248 -0.381472 1.936920 2 6 0 0.857082 0.545489 1.492387 3 1 0 -0.018870 0.870752 2.052371 4 1 0 1.628636 1.310350 1.589142 5 6 0 0.495275 0.344913 0.027242 6 6 0 -0.523900 -0.800910 -0.164977 7 1 0 -0.053915 -1.712741 0.210874 8 1 0 -0.661449 -0.929178 -1.241549 9 6 0 -1.836130 -0.580538 0.498685 10 1 0 -1.916853 -0.744125 1.565107 11 6 0 -3.054416 -0.235158 -0.276571 12 1 0 -3.408344 -1.088393 -0.870601 13 1 0 -2.859546 0.568872 -0.993636 14 1 0 -3.876257 0.075570 0.367095 15 6 0 -0.002425 1.640162 -0.597003 16 1 0 -0.913972 1.960181 -0.093855 17 1 0 -0.218852 1.497809 -1.655377 18 1 0 0.745351 2.426198 -0.496540 19 8 0 1.671511 0.067276 -0.751721 20 8 0 2.286675 -1.135399 -0.299466 21 1 0 3.058416 -0.792589 0.160962 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2278950 1.2181490 1.1449755 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5386502137 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5249901253 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000435 -0.000040 0.000060 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795371334 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000960 0.000004612 -0.000001983 2 6 -0.000003414 -0.000011520 0.000001271 3 1 0.000002331 0.000004367 -0.000001823 4 1 -0.000000012 -0.000000820 -0.000000788 5 6 -0.000006424 0.000008985 0.000018885 6 6 -0.000010227 -0.000002136 0.000000584 7 1 0.000001424 -0.000001683 -0.000001340 8 1 0.000000843 0.000004814 0.000001427 9 6 -0.000007256 -0.000033141 -0.000015181 10 1 0.000011564 0.000025437 0.000002278 11 6 -0.000004027 -0.000005817 0.000005111 12 1 0.000007709 0.000006507 -0.000007022 13 1 0.000004378 0.000012218 0.000004159 14 1 0.000001819 -0.000008330 0.000000738 15 6 0.000004279 -0.000001887 0.000004018 16 1 -0.000004945 -0.000002330 -0.000001994 17 1 0.000001382 0.000000851 0.000002102 18 1 -0.000004007 0.000003784 0.000001481 19 8 0.000001424 0.000008165 -0.000017991 20 8 0.000009042 -0.000015124 0.000009342 21 1 -0.000004926 0.000003049 -0.000003272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033141 RMS 0.000008377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015392 RMS 0.000004967 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.03D-07 DEPred=-8.98D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.88D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00169 0.00311 0.00347 0.00565 Eigenvalues --- 0.00749 0.01069 0.01310 0.04082 0.04602 Eigenvalues --- 0.05549 0.05559 0.05583 0.05684 0.05805 Eigenvalues --- 0.05888 0.07068 0.07207 0.07946 0.09763 Eigenvalues --- 0.13312 0.15638 0.15853 0.15917 0.15962 Eigenvalues --- 0.15999 0.16015 0.16025 0.16038 0.16114 Eigenvalues --- 0.16228 0.16504 0.17027 0.17778 0.21551 Eigenvalues --- 0.24380 0.27122 0.28230 0.29499 0.30911 Eigenvalues --- 0.32865 0.32949 0.33345 0.33730 0.33867 Eigenvalues --- 0.34020 0.34078 0.34139 0.34209 0.34214 Eigenvalues --- 0.34312 0.34368 0.35038 0.36925 0.38476 Eigenvalues --- 0.43323 0.53697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.27743115D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.66207 -3.51891 -0.52338 0.41335 -0.03313 Iteration 1 RMS(Cart)= 0.00434498 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 -0.00001 0.00003 -0.00001 0.00002 2.05851 R2 2.05856 0.00000 0.00000 0.00001 0.00001 2.05857 R3 2.06116 0.00000 -0.00001 -0.00001 -0.00003 2.06113 R4 2.87697 -0.00001 0.00005 -0.00001 0.00003 2.87700 R5 2.92057 0.00000 -0.00002 -0.00012 -0.00014 2.92043 R6 2.87528 0.00000 0.00000 0.00002 0.00003 2.87530 R7 2.71713 0.00001 -0.00006 0.00008 0.00002 2.71715 R8 2.06455 0.00000 0.00003 0.00002 0.00004 2.06459 R9 2.06524 0.00000 -0.00001 0.00000 -0.00001 2.06523 R10 2.80989 -0.00002 0.00011 -0.00005 0.00006 2.80995 R11 2.04452 0.00000 -0.00005 0.00000 -0.00005 2.04447 R12 2.80580 -0.00001 0.00003 0.00001 0.00003 2.80584 R13 2.07539 -0.00001 -0.00009 -0.00006 -0.00016 2.07523 R14 2.06890 0.00001 0.00019 0.00008 0.00027 2.06917 R15 2.05822 0.00000 -0.00008 -0.00003 -0.00011 2.05811 R16 2.05840 0.00000 -0.00002 0.00001 -0.00001 2.05839 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.05895 0.00000 0.00001 -0.00002 -0.00001 2.05894 R19 2.69204 0.00002 -0.00002 0.00008 0.00006 2.69210 R20 1.81757 0.00000 0.00002 -0.00002 0.00000 1.81757 A1 1.88617 0.00000 -0.00010 0.00004 -0.00006 1.88612 A2 1.90355 0.00000 0.00002 -0.00001 0.00001 1.90356 A3 1.93820 0.00000 -0.00017 0.00007 -0.00010 1.93810 A4 1.89002 0.00000 0.00005 -0.00004 0.00000 1.89002 A5 1.92086 0.00000 0.00009 0.00004 0.00013 1.92099 A6 1.92396 0.00000 0.00011 -0.00011 0.00001 1.92397 A7 1.95421 0.00001 0.00007 -0.00006 0.00000 1.95421 A8 1.93951 0.00000 0.00002 0.00000 0.00001 1.93953 A9 1.93093 0.00000 -0.00016 0.00006 -0.00010 1.93083 A10 1.94378 -0.00001 0.00012 -0.00009 0.00003 1.94381 A11 1.90596 0.00000 0.00011 -0.00004 0.00007 1.90603 A12 1.78206 0.00000 -0.00017 0.00015 -0.00002 1.78204 A13 1.86743 0.00000 0.00014 -0.00007 0.00007 1.86751 A14 1.86767 0.00000 0.00009 0.00000 0.00009 1.86776 A15 2.00047 -0.00001 0.00015 0.00000 0.00015 2.00062 A16 1.87033 0.00000 -0.00011 0.00001 -0.00011 1.87023 A17 1.92814 0.00000 -0.00003 -0.00001 -0.00004 1.92810 A18 1.92409 0.00000 -0.00024 0.00006 -0.00017 1.92392 A19 2.07530 0.00000 0.00026 0.00000 0.00026 2.07557 A20 2.12416 0.00000 -0.00051 -0.00004 -0.00054 2.12361 A21 2.08130 0.00001 0.00036 0.00013 0.00048 2.08178 A22 1.94564 0.00000 -0.00021 -0.00003 -0.00025 1.94539 A23 1.94633 -0.00001 0.00001 0.00006 0.00007 1.94640 A24 1.95727 0.00000 0.00018 -0.00001 0.00017 1.95744 A25 1.84799 0.00000 -0.00023 -0.00008 -0.00031 1.84768 A26 1.87352 0.00000 0.00049 0.00014 0.00063 1.87416 A27 1.88794 0.00000 -0.00025 -0.00008 -0.00033 1.88761 A28 1.91169 0.00000 0.00000 0.00004 0.00004 1.91173 A29 1.93079 0.00000 0.00006 0.00000 0.00005 1.93084 A30 1.93031 0.00001 -0.00012 0.00001 -0.00011 1.93019 A31 1.89741 0.00000 0.00001 -0.00002 -0.00001 1.89740 A32 1.89632 0.00000 0.00005 -0.00003 0.00002 1.89633 A33 1.89667 0.00000 0.00000 0.00001 0.00001 1.89667 A34 1.92227 0.00000 -0.00002 0.00001 -0.00001 1.92226 A35 1.76966 -0.00001 -0.00014 0.00012 -0.00002 1.76964 D1 0.95986 0.00000 0.00118 -0.00031 0.00087 0.96074 D2 -3.13735 0.00000 0.00140 -0.00048 0.00092 -3.13643 D3 -1.17058 0.00000 0.00112 -0.00026 0.00086 -1.16972 D4 -1.12800 0.00000 0.00136 -0.00044 0.00092 -1.12708 D5 1.05797 -0.00001 0.00158 -0.00060 0.00097 1.05894 D6 3.02474 0.00000 0.00129 -0.00038 0.00091 3.02565 D7 3.07156 0.00000 0.00117 -0.00034 0.00083 3.07238 D8 -1.02566 0.00000 0.00139 -0.00051 0.00088 -1.02478 D9 0.94111 0.00000 0.00110 -0.00029 0.00081 0.94193 D10 -1.06113 0.00000 0.00114 -0.00033 0.00081 -1.06032 D11 -3.06115 0.00000 0.00116 -0.00031 0.00085 -3.06030 D12 1.08296 0.00000 0.00130 -0.00040 0.00091 1.08387 D13 3.03845 0.00000 0.00098 -0.00021 0.00077 3.03921 D14 1.03842 0.00000 0.00100 -0.00019 0.00081 1.03923 D15 -1.10065 0.00000 0.00114 -0.00028 0.00087 -1.09979 D16 1.08353 0.00000 0.00105 -0.00032 0.00073 1.08426 D17 -0.91650 0.00000 0.00107 -0.00030 0.00078 -0.91572 D18 -3.05557 0.00000 0.00122 -0.00039 0.00083 -3.05473 D19 -1.09220 0.00000 0.00145 -0.00020 0.00125 -1.09095 D20 3.09975 0.00000 0.00140 -0.00020 0.00120 3.10095 D21 0.99738 0.00000 0.00145 -0.00021 0.00123 0.99861 D22 1.09960 0.00000 0.00164 -0.00035 0.00129 1.10088 D23 -0.99164 0.00000 0.00159 -0.00035 0.00124 -0.99040 D24 -3.09401 0.00000 0.00163 -0.00037 0.00127 -3.09274 D25 3.13175 -0.00001 0.00173 -0.00036 0.00137 3.13312 D26 1.04051 0.00000 0.00168 -0.00036 0.00132 1.04183 D27 -1.06185 0.00000 0.00172 -0.00037 0.00135 -1.06050 D28 1.07468 0.00000 0.00072 -0.00022 0.00050 1.07518 D29 -1.08381 -0.00001 0.00067 -0.00015 0.00052 -1.08329 D30 3.14003 0.00000 0.00058 -0.00011 0.00046 3.14049 D31 -1.36496 0.00000 0.00288 0.00210 0.00499 -1.35998 D32 1.85200 -0.00001 0.00117 0.00061 0.00177 1.85378 D33 0.74603 0.00000 0.00315 0.00201 0.00516 0.75119 D34 -2.32018 -0.00001 0.00143 0.00051 0.00195 -2.31824 D35 2.80998 0.00001 0.00284 0.00205 0.00489 2.81487 D36 -0.25624 0.00000 0.00113 0.00055 0.00168 -0.25456 D37 1.23006 -0.00001 -0.01023 -0.00346 -0.01369 1.21636 D38 -0.83141 -0.00001 -0.00981 -0.00338 -0.01319 -0.84460 D39 -2.95180 0.00000 -0.00962 -0.00332 -0.01293 -2.96474 D40 -1.83591 -0.00001 -0.01194 -0.00496 -0.01690 -1.85281 D41 2.38581 -0.00001 -0.01153 -0.00488 -0.01640 2.36941 D42 0.26542 -0.00001 -0.01133 -0.00481 -0.01615 0.24927 D43 -1.85743 0.00000 -0.00115 0.00069 -0.00046 -1.85789 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.022219 0.001800 NO RMS Displacement 0.004345 0.001200 NO Predicted change in Energy=-2.107417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.217841 -0.244861 1.959876 2 6 0 0.893519 0.646543 1.424321 3 1 0 0.036066 1.063809 1.950956 4 1 0 1.697056 1.383910 1.440335 5 6 0 0.513033 0.313457 -0.011688 6 6 0 -0.555342 -0.800913 -0.083056 7 1 0 -0.122337 -1.688914 0.383411 8 1 0 -0.705343 -1.032878 -1.140442 9 6 0 -1.852729 -0.457397 0.557131 10 1 0 -1.932420 -0.502585 1.635131 11 6 0 -3.060314 -0.143468 -0.247712 12 1 0 -3.445014 -1.035546 -0.759738 13 1 0 -2.839422 0.582708 -1.036895 14 1 0 -3.868971 0.255014 0.363383 15 6 0 0.066602 1.558596 -0.763636 16 1 0 -0.826110 1.968050 -0.292589 17 1 0 -0.164420 1.318383 -1.801032 18 1 0 0.848477 2.317215 -0.747051 19 8 0 1.670868 -0.092560 -0.761351 20 8 0 2.237046 -1.268652 -0.190624 21 1 0 3.026162 -0.914689 0.230207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089314 0.000000 3 H 1.763317 1.089348 0.000000 4 H 1.775518 1.090706 1.766942 0.000000 5 C 2.166918 1.522445 2.154645 2.157812 0.000000 6 C 2.761692 2.542934 2.822083 3.488190 1.545425 7 H 2.523213 2.751330 3.171714 3.724182 2.137589 8 H 3.732502 3.457575 3.808217 4.274669 2.138023 9 C 3.382493 3.084247 2.797206 4.095294 2.552371 10 H 3.177424 3.057918 2.535403 4.095107 3.059113 11 C 4.815219 4.364929 3.984875 5.273989 3.610165 12 H 5.455611 5.140273 4.886007 6.093847 4.248002 13 H 5.111446 4.471745 4.174583 5.230509 3.516034 14 H 5.354840 4.894915 4.292301 5.780561 4.398414 15 C 3.463427 2.510536 2.759485 2.747069 1.521545 16 H 3.761424 2.766095 2.567975 3.116186 2.147064 17 H 4.301024 3.460276 3.765955 3.738429 2.161151 18 H 3.745413 2.740079 3.083874 2.525036 2.160632 19 O 2.762880 2.434689 3.371405 2.651052 1.437855 20 O 2.590671 2.842725 3.856300 3.160333 2.346766 21 H 2.590453 2.900262 3.976946 2.917960 2.807610 6 7 8 9 10 6 C 0.000000 7 H 1.092535 0.000000 8 H 1.092873 1.758524 0.000000 9 C 1.486962 2.130979 2.128245 0.000000 10 H 2.222051 2.500116 3.080703 1.081886 0.000000 11 C 2.595039 3.379117 2.670937 1.484784 2.224007 12 H 2.977105 3.574054 2.765997 2.145640 2.882254 13 H 2.835707 3.815768 2.678643 2.143898 3.023283 14 H 3.506340 4.220963 3.732117 2.147160 2.437525 15 C 2.533237 3.449310 2.730132 3.080988 3.741476 16 H 2.790049 3.784925 3.120738 2.767447 3.323261 17 H 2.756026 3.717176 2.501481 3.400693 4.271881 18 H 3.483435 4.274283 3.713790 4.086058 4.621628 19 O 2.432665 2.659776 2.583464 3.779846 4.346830 20 O 2.833335 2.464310 3.100871 4.235981 4.615700 21 H 3.596978 3.245911 3.977032 4.911168 5.170220 11 12 13 14 15 11 C 0.000000 12 H 1.098165 0.000000 13 H 1.094959 1.749944 0.000000 14 H 1.089106 1.762579 1.768653 0.000000 15 C 3.597333 4.365894 3.077662 4.296305 0.000000 16 H 3.074442 4.012290 2.554719 3.552998 1.089253 17 H 3.596667 4.169840 2.877631 4.420310 1.089616 18 H 4.645745 5.447497 4.085721 5.266882 1.089544 19 O 4.759254 5.202064 4.568875 5.663536 2.302171 20 O 5.415840 5.715246 5.469391 6.317589 3.610055 21 H 6.153729 6.547573 6.184886 6.994912 3.982946 16 17 18 19 20 16 H 0.000000 17 H 1.770678 0.000000 18 H 1.769941 1.770452 0.000000 19 O 3.271200 2.537711 2.546281 0.000000 20 O 4.457528 3.879846 3.885380 1.424598 0.000000 21 H 4.839783 4.392307 4.017779 1.869735 0.961817 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.219168 -0.377550 1.937202 2 6 0 0.858213 0.548478 1.491345 3 1 0 -0.017432 0.874265 2.051514 4 1 0 1.629467 1.313865 1.586152 5 6 0 0.495432 0.345058 0.026815 6 6 0 -0.524186 -0.800758 -0.162453 7 1 0 -0.054641 -1.711888 0.215704 8 1 0 -0.661837 -0.931817 -1.238673 9 6 0 -1.836456 -0.578265 0.500492 10 1 0 -1.916486 -0.734497 1.568043 11 6 0 -3.054601 -0.236692 -0.276705 12 1 0 -3.399712 -1.088488 -0.877795 13 1 0 -2.863229 0.573547 -0.987918 14 1 0 -3.880875 0.064030 0.365937 15 6 0 -0.002167 1.639227 -0.599780 16 1 0 -0.912584 1.961323 -0.095927 17 1 0 -0.220456 1.494540 -1.657456 18 1 0 0.746535 2.424767 -0.502420 19 8 0 1.671188 0.065492 -0.752202 20 8 0 2.285869 -1.136826 -0.298245 21 1 0 3.058220 -0.793716 0.160930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2270816 1.2181313 1.1449669 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5344570526 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5207966287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000908 -0.000073 0.000043 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795371835 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000855 0.000009338 -0.000003320 2 6 -0.000007310 -0.000021919 0.000002195 3 1 0.000006804 0.000010580 -0.000010111 4 1 0.000005623 0.000002491 0.000002089 5 6 -0.000002199 0.000020803 0.000035923 6 6 -0.000029579 -0.000006678 0.000010162 7 1 0.000005688 -0.000001855 0.000003428 8 1 0.000002302 0.000005200 0.000004316 9 6 -0.000005976 -0.000034961 -0.000056674 10 1 0.000012536 0.000016992 0.000002948 11 6 0.000005381 0.000003947 0.000014383 12 1 0.000001195 0.000006479 -0.000004477 13 1 0.000005193 0.000007293 0.000003026 14 1 0.000002998 -0.000007520 0.000005060 15 6 0.000012646 -0.000012146 0.000001112 16 1 -0.000010639 -0.000004168 0.000000923 17 1 0.000003979 -0.000000086 0.000003669 18 1 -0.000007612 0.000011303 0.000002876 19 8 0.000001612 -0.000007856 -0.000017432 20 8 0.000003406 -0.000002192 0.000002996 21 1 -0.000005192 0.000004954 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056674 RMS 0.000012803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033467 RMS 0.000008856 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -5.02D-07 DEPred=-2.11D-07 R= 2.38D+00 Trust test= 2.38D+00 RLast= 3.82D-02 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00180 0.00303 0.00354 0.00536 Eigenvalues --- 0.00751 0.00847 0.01326 0.04068 0.04553 Eigenvalues --- 0.05536 0.05568 0.05585 0.05693 0.05769 Eigenvalues --- 0.05912 0.07053 0.07221 0.07793 0.09757 Eigenvalues --- 0.13259 0.15723 0.15819 0.15936 0.15986 Eigenvalues --- 0.15998 0.16025 0.16029 0.16053 0.16114 Eigenvalues --- 0.16278 0.16507 0.16998 0.17718 0.22180 Eigenvalues --- 0.23767 0.26836 0.28218 0.29506 0.30957 Eigenvalues --- 0.32858 0.32977 0.33404 0.33676 0.33850 Eigenvalues --- 0.34019 0.34098 0.34131 0.34212 0.34229 Eigenvalues --- 0.34296 0.34384 0.34981 0.36401 0.38172 Eigenvalues --- 0.43210 0.53481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.15805956D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.97193 -1.21705 -0.13128 0.26628 0.11012 Iteration 1 RMS(Cart)= 0.00442391 RMS(Int)= 0.00002495 Iteration 2 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05851 -0.00001 0.00000 -0.00002 -0.00002 2.05849 R2 2.05857 -0.00001 0.00001 -0.00002 -0.00002 2.05855 R3 2.06113 0.00001 -0.00003 0.00003 0.00000 2.06114 R4 2.87700 -0.00001 0.00001 -0.00001 0.00000 2.87700 R5 2.92043 0.00001 -0.00008 0.00007 0.00000 2.92043 R6 2.87530 -0.00001 0.00002 -0.00004 -0.00002 2.87528 R7 2.71715 0.00001 0.00004 0.00001 0.00005 2.71720 R8 2.06459 0.00001 0.00000 0.00004 0.00004 2.06463 R9 2.06523 -0.00001 0.00000 -0.00002 -0.00002 2.06521 R10 2.80995 -0.00003 0.00002 -0.00008 -0.00006 2.80989 R11 2.04447 0.00000 -0.00005 0.00000 -0.00005 2.04442 R12 2.80584 -0.00002 0.00002 -0.00003 -0.00001 2.80583 R13 2.07523 0.00000 -0.00015 -0.00003 -0.00018 2.07505 R14 2.06917 0.00000 0.00024 0.00003 0.00027 2.06944 R15 2.05811 0.00000 -0.00011 -0.00001 -0.00011 2.05800 R16 2.05839 0.00001 -0.00002 0.00001 -0.00001 2.05838 R17 2.05908 0.00000 0.00000 0.00000 -0.00001 2.05907 R18 2.05894 0.00000 -0.00001 0.00001 0.00000 2.05894 R19 2.69210 0.00000 0.00009 -0.00007 0.00003 2.69213 R20 1.81757 0.00000 -0.00002 0.00001 -0.00001 1.81756 A1 1.88612 0.00001 -0.00003 0.00007 0.00004 1.88615 A2 1.90356 0.00000 0.00001 -0.00002 -0.00001 1.90355 A3 1.93810 0.00001 -0.00008 0.00010 0.00003 1.93813 A4 1.89002 0.00000 0.00001 -0.00009 -0.00008 1.88995 A5 1.92099 -0.00001 0.00009 -0.00004 0.00006 1.92105 A6 1.92397 0.00000 0.00000 -0.00003 -0.00003 1.92393 A7 1.95421 0.00002 -0.00001 0.00016 0.00015 1.95436 A8 1.93953 0.00000 0.00000 -0.00002 -0.00002 1.93951 A9 1.93083 0.00000 -0.00006 -0.00001 -0.00007 1.93076 A10 1.94381 -0.00001 0.00006 0.00002 0.00007 1.94389 A11 1.90603 -0.00001 0.00003 -0.00011 -0.00007 1.90596 A12 1.78204 0.00001 -0.00002 -0.00006 -0.00008 1.78196 A13 1.86751 0.00001 0.00004 -0.00009 -0.00005 1.86746 A14 1.86776 0.00000 0.00004 0.00003 0.00007 1.86783 A15 2.00062 -0.00001 0.00013 0.00008 0.00021 2.00084 A16 1.87023 0.00000 -0.00004 -0.00002 -0.00006 1.87017 A17 1.92810 0.00001 -0.00005 0.00000 -0.00005 1.92806 A18 1.92392 0.00001 -0.00013 0.00000 -0.00013 1.92379 A19 2.07557 -0.00002 0.00023 -0.00012 0.00010 2.07566 A20 2.12361 0.00003 -0.00044 0.00020 -0.00025 2.12336 A21 2.08178 -0.00001 0.00045 0.00000 0.00045 2.08223 A22 1.94539 0.00001 -0.00022 0.00003 -0.00019 1.94520 A23 1.94640 -0.00001 0.00007 0.00008 0.00015 1.94655 A24 1.95744 -0.00001 0.00014 -0.00007 0.00007 1.95752 A25 1.84768 0.00000 -0.00027 -0.00006 -0.00033 1.84735 A26 1.87416 0.00000 0.00057 0.00005 0.00062 1.87477 A27 1.88761 0.00001 -0.00029 -0.00003 -0.00032 1.88729 A28 1.91173 -0.00001 0.00006 -0.00007 -0.00001 1.91172 A29 1.93084 -0.00001 0.00005 -0.00004 0.00001 1.93085 A30 1.93019 0.00002 -0.00009 0.00013 0.00004 1.93023 A31 1.89740 0.00000 -0.00001 0.00000 0.00000 1.89740 A32 1.89633 0.00000 -0.00001 -0.00004 -0.00005 1.89628 A33 1.89667 0.00000 0.00000 0.00001 0.00001 1.89669 A34 1.92226 0.00000 -0.00002 -0.00004 -0.00006 1.92220 A35 1.76964 -0.00001 -0.00006 -0.00005 -0.00011 1.76953 D1 0.96074 0.00000 0.00068 -0.00129 -0.00061 0.96013 D2 -3.13643 -0.00001 0.00075 -0.00116 -0.00041 -3.13684 D3 -1.16972 0.00000 0.00069 -0.00125 -0.00057 -1.17029 D4 -1.12708 0.00000 0.00071 -0.00142 -0.00071 -1.12778 D5 1.05894 -0.00001 0.00078 -0.00129 -0.00051 1.05843 D6 3.02565 -0.00001 0.00072 -0.00138 -0.00067 3.02498 D7 3.07238 0.00000 0.00064 -0.00126 -0.00062 3.07176 D8 -1.02478 -0.00001 0.00071 -0.00114 -0.00043 -1.02521 D9 0.94193 0.00000 0.00064 -0.00123 -0.00059 0.94134 D10 -1.06032 0.00000 0.00077 -0.00003 0.00074 -1.05958 D11 -3.06030 -0.00001 0.00078 0.00002 0.00080 -3.05950 D12 1.08387 0.00000 0.00083 -0.00005 0.00078 1.08465 D13 3.03921 0.00000 0.00073 -0.00014 0.00059 3.03981 D14 1.03923 0.00000 0.00074 -0.00009 0.00065 1.03988 D15 -1.09979 0.00000 0.00079 -0.00015 0.00063 -1.09915 D16 1.08426 0.00000 0.00071 -0.00001 0.00070 1.08496 D17 -0.91572 0.00000 0.00072 0.00004 0.00076 -0.91496 D18 -3.05473 0.00000 0.00077 -0.00003 0.00074 -3.05400 D19 -1.09095 -0.00001 0.00108 -0.00097 0.00011 -1.09084 D20 3.10095 0.00000 0.00102 -0.00090 0.00011 3.10106 D21 0.99861 -0.00001 0.00104 -0.00098 0.00006 0.99868 D22 1.10088 0.00000 0.00111 -0.00076 0.00035 1.10123 D23 -0.99040 0.00001 0.00105 -0.00070 0.00035 -0.99005 D24 -3.09274 0.00000 0.00107 -0.00077 0.00030 -3.09244 D25 3.13312 -0.00001 0.00116 -0.00091 0.00025 3.13337 D26 1.04183 0.00000 0.00110 -0.00085 0.00025 1.04208 D27 -1.06050 -0.00001 0.00112 -0.00092 0.00020 -1.06030 D28 1.07518 0.00000 0.00033 -0.00036 -0.00003 1.07515 D29 -1.08329 -0.00001 0.00036 -0.00048 -0.00012 -1.08341 D30 3.14049 0.00000 0.00029 -0.00042 -0.00013 3.14036 D31 -1.35998 0.00000 0.00321 0.00190 0.00512 -1.35486 D32 1.85378 -0.00002 -0.00052 0.00064 0.00012 1.85390 D33 0.75119 0.00000 0.00332 0.00184 0.00516 0.75635 D34 -2.31824 -0.00001 -0.00041 0.00057 0.00017 -2.31807 D35 2.81487 0.00001 0.00316 0.00181 0.00498 2.81985 D36 -0.25456 -0.00001 -0.00057 0.00055 -0.00002 -0.25458 D37 1.21636 0.00000 -0.01191 -0.00156 -0.01346 1.20290 D38 -0.84460 0.00000 -0.01146 -0.00155 -0.01301 -0.85761 D39 -2.96474 0.00000 -0.01124 -0.00152 -0.01275 -2.97749 D40 -1.85281 -0.00001 -0.01564 -0.00282 -0.01846 -1.87127 D41 2.36941 -0.00001 -0.01519 -0.00282 -0.01801 2.35140 D42 0.24927 -0.00001 -0.01497 -0.00278 -0.01775 0.23152 D43 -1.85789 0.00000 -0.00024 0.00013 -0.00011 -1.85799 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.022016 0.001800 NO RMS Displacement 0.004424 0.001200 NO Predicted change in Energy=-2.586518D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.218067 -0.244485 1.960089 2 6 0 0.894218 0.646798 1.424067 3 1 0 0.037396 1.065188 1.950815 4 1 0 1.698361 1.383525 1.439208 5 6 0 0.512844 0.313064 -0.011556 6 6 0 -0.555816 -0.801090 -0.081986 7 1 0 -0.123018 -1.688769 0.385339 8 1 0 -0.705807 -1.034070 -1.139136 9 6 0 -1.853263 -0.456926 0.557656 10 1 0 -1.931881 -0.496503 1.635931 11 6 0 -3.060521 -0.143803 -0.247984 12 1 0 -3.436874 -1.033562 -0.769942 13 1 0 -2.842427 0.591504 -1.029655 14 1 0 -3.873775 0.243364 0.364176 15 6 0 0.066533 1.557972 -0.763934 16 1 0 -0.825692 1.968103 -0.292567 17 1 0 -0.165245 1.317286 -1.801047 18 1 0 0.848729 2.316280 -0.748246 19 8 0 1.670236 -0.093636 -0.761583 20 8 0 2.236380 -1.269551 -0.190422 21 1 0 3.025804 -0.915467 0.229714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089304 0.000000 3 H 1.763325 1.089338 0.000000 4 H 1.775505 1.090707 1.766886 0.000000 5 C 2.166930 1.522445 2.154679 2.157789 0.000000 6 C 2.761619 2.543064 2.822618 3.488250 1.545423 7 H 2.522757 2.751109 3.171865 3.723849 2.137564 8 H 3.732283 3.457660 3.808810 4.274652 2.138064 9 C 3.383048 3.085049 2.798627 4.096148 2.552518 10 H 3.176596 3.055954 2.532999 4.092904 3.057170 11 C 4.815812 4.365864 3.986662 5.275065 3.610203 12 H 5.453823 5.137669 4.886494 6.090426 4.241323 13 H 5.111268 4.470607 4.171445 5.228894 3.517370 14 H 5.358339 4.901008 4.300009 5.788295 4.403232 15 C 3.463407 2.510508 2.759266 2.747204 1.521533 16 H 3.761244 2.766002 2.567672 3.116347 2.147044 17 H 4.301027 3.460257 3.765779 3.738539 2.161145 18 H 3.745531 2.740106 3.083573 2.525244 2.160649 19 O 2.763099 2.434649 3.371372 2.650713 1.437881 20 O 2.590835 2.842600 3.856351 3.159743 2.346751 21 H 2.590817 2.900140 3.976905 2.917250 2.807574 6 7 8 9 10 6 C 0.000000 7 H 1.092556 0.000000 8 H 1.092861 1.758493 0.000000 9 C 1.486930 2.130933 2.128110 0.000000 10 H 2.222063 2.501491 3.081109 1.081861 0.000000 11 C 2.594828 3.378897 2.670469 1.484782 2.224267 12 H 2.971165 3.570099 2.755908 2.145425 2.888193 13 H 2.840068 3.820607 2.686936 2.144110 3.019636 14 H 3.506964 4.219213 3.731998 2.147163 2.436333 15 C 2.533288 3.449360 2.730562 3.080914 3.738165 16 H 2.790270 3.784972 3.121553 2.767589 3.319193 17 H 2.755946 3.717316 2.501842 3.400105 4.268917 18 H 3.483482 4.274310 3.714058 4.086173 4.618207 19 O 2.432622 2.660008 2.583127 3.779870 4.345759 20 O 2.833297 2.464550 3.100318 4.236173 4.616012 21 H 3.596977 3.246121 3.976524 4.911527 5.170263 11 12 13 14 15 11 C 0.000000 12 H 1.098067 0.000000 13 H 1.095103 1.749759 0.000000 14 H 1.089045 1.762852 1.768514 0.000000 15 C 3.597321 4.357746 3.076803 4.304284 0.000000 16 H 3.075158 4.007012 2.550596 3.563263 1.089247 17 H 3.595749 4.158512 2.879081 4.426589 1.089612 18 H 4.645913 5.439514 4.083954 5.276032 1.089545 19 O 4.758820 5.192890 4.572243 5.667183 2.302103 20 O 5.415514 5.707657 5.473766 6.319057 3.609992 21 H 6.153619 6.540601 6.188142 6.997511 3.982778 16 17 18 19 20 16 H 0.000000 17 H 1.770667 0.000000 18 H 1.769903 1.770459 0.000000 19 O 3.271146 2.537751 2.546124 0.000000 20 O 4.457479 3.879903 3.885219 1.424613 0.000000 21 H 4.839605 4.392263 4.017493 1.869663 0.961811 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.219736 -0.375197 1.937640 2 6 0 0.859077 0.550371 1.490614 3 1 0 -0.016010 0.877575 2.050808 4 1 0 1.630841 1.315438 1.583858 5 6 0 0.495390 0.345040 0.026575 6 6 0 -0.524338 -0.800988 -0.160799 7 1 0 -0.054842 -1.711518 0.218919 8 1 0 -0.661974 -0.933933 -1.236776 9 6 0 -1.836697 -0.577510 0.501569 10 1 0 -1.915811 -0.727336 1.570080 11 6 0 -3.054581 -0.237452 -0.276696 12 1 0 -3.391319 -1.086124 -0.886708 13 1 0 -2.866589 0.580483 -0.980181 14 1 0 -3.884980 0.052076 0.365667 15 6 0 -0.002333 1.638458 -0.601440 16 1 0 -0.912320 1.961449 -0.097397 17 1 0 -0.221392 1.492387 -1.658763 18 1 0 0.746577 2.423993 -0.505649 19 8 0 1.670738 0.064411 -0.752724 20 8 0 2.285605 -1.137322 -0.297425 21 1 0 3.058228 -0.793523 0.160765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2268444 1.2181450 1.1450110 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5363642470 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5227017072 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000503 -0.000059 -0.000017 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795372176 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000551 0.000005996 -0.000000461 2 6 -0.000013340 -0.000023307 0.000001166 3 1 0.000001632 0.000009650 -0.000004944 4 1 0.000003877 0.000002831 0.000000084 5 6 0.000015625 0.000020492 0.000010956 6 6 -0.000022552 -0.000000104 0.000016500 7 1 0.000005602 -0.000003049 0.000003830 8 1 0.000007082 0.000006084 -0.000000593 9 6 0.000001622 -0.000015536 -0.000051325 10 1 0.000004911 0.000005224 0.000005929 11 6 0.000008557 0.000003374 0.000014761 12 1 -0.000002980 0.000001176 -0.000002596 13 1 0.000001309 0.000004207 -0.000000491 14 1 0.000001214 -0.000002831 0.000005795 15 6 -0.000001200 -0.000006054 0.000000473 16 1 -0.000011721 0.000001222 0.000001501 17 1 0.000002384 -0.000000143 0.000002516 18 1 -0.000004912 0.000006997 0.000003965 19 8 -0.000005759 -0.000020637 -0.000005940 20 8 0.000005650 0.000009321 -0.000003930 21 1 0.000002448 -0.000004909 0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051325 RMS 0.000010468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037274 RMS 0.000007688 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -3.41D-07 DEPred=-2.59D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.98D-02 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00177 0.00304 0.00351 0.00456 Eigenvalues --- 0.00709 0.00755 0.01330 0.04059 0.04567 Eigenvalues --- 0.05534 0.05566 0.05582 0.05677 0.05740 Eigenvalues --- 0.05917 0.07052 0.07222 0.07774 0.09754 Eigenvalues --- 0.13289 0.15662 0.15793 0.15938 0.15984 Eigenvalues --- 0.15998 0.16022 0.16031 0.16039 0.16123 Eigenvalues --- 0.16202 0.16544 0.17040 0.17481 0.22437 Eigenvalues --- 0.23488 0.26867 0.28255 0.29554 0.30974 Eigenvalues --- 0.32852 0.32942 0.33310 0.33659 0.33835 Eigenvalues --- 0.34016 0.34086 0.34133 0.34214 0.34216 Eigenvalues --- 0.34281 0.34380 0.34908 0.36042 0.38047 Eigenvalues --- 0.43182 0.53077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.39493136D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72590 -0.99045 -1.16643 1.86527 -0.43428 Iteration 1 RMS(Cart)= 0.00135461 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 -0.00001 -0.00003 0.00001 -0.00002 2.05847 R2 2.05855 0.00000 -0.00002 0.00002 0.00000 2.05855 R3 2.06114 0.00001 0.00001 0.00001 0.00002 2.06116 R4 2.87700 -0.00001 -0.00003 0.00000 -0.00003 2.87698 R5 2.92043 0.00000 0.00004 -0.00001 0.00003 2.92046 R6 2.87528 0.00000 -0.00003 0.00003 0.00000 2.87528 R7 2.71720 0.00001 0.00004 0.00001 0.00005 2.71725 R8 2.06463 0.00001 0.00001 0.00001 0.00003 2.06466 R9 2.06521 0.00000 -0.00002 0.00001 -0.00001 2.06520 R10 2.80989 -0.00002 -0.00010 0.00000 -0.00010 2.80979 R11 2.04442 0.00001 -0.00001 0.00002 0.00001 2.04443 R12 2.80583 -0.00002 -0.00003 -0.00001 -0.00004 2.80579 R13 2.07505 0.00000 -0.00006 0.00001 -0.00005 2.07500 R14 2.06944 0.00000 0.00006 0.00002 0.00008 2.06952 R15 2.05800 0.00000 -0.00003 0.00001 -0.00002 2.05798 R16 2.05838 0.00001 0.00000 0.00002 0.00002 2.05840 R17 2.05907 0.00000 -0.00001 0.00000 -0.00001 2.05906 R18 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R19 2.69213 0.00000 -0.00001 0.00000 -0.00001 2.69212 R20 1.81756 0.00000 -0.00001 0.00002 0.00000 1.81756 A1 1.88615 0.00000 0.00007 0.00001 0.00008 1.88624 A2 1.90355 0.00000 -0.00001 -0.00001 -0.00002 1.90353 A3 1.93813 0.00001 0.00010 0.00003 0.00014 1.93827 A4 1.88995 0.00000 -0.00008 -0.00001 -0.00009 1.88985 A5 1.92105 0.00000 -0.00003 0.00002 -0.00001 1.92104 A6 1.92393 0.00000 -0.00005 -0.00004 -0.00010 1.92384 A7 1.95436 0.00001 0.00008 -0.00003 0.00005 1.95441 A8 1.93951 0.00000 -0.00003 0.00000 -0.00003 1.93948 A9 1.93076 0.00000 0.00005 0.00000 0.00004 1.93080 A10 1.94389 -0.00001 0.00003 -0.00007 -0.00004 1.94384 A11 1.90596 -0.00001 -0.00013 0.00002 -0.00011 1.90585 A12 1.78196 0.00001 0.00000 0.00009 0.00009 1.78205 A13 1.86746 0.00001 -0.00009 -0.00001 -0.00010 1.86736 A14 1.86783 -0.00001 -0.00001 -0.00004 -0.00005 1.86778 A15 2.00084 -0.00001 0.00006 0.00000 0.00006 2.00089 A16 1.87017 0.00000 0.00002 0.00000 0.00002 1.87019 A17 1.92806 0.00000 -0.00002 0.00001 -0.00001 1.92804 A18 1.92379 0.00001 0.00004 0.00004 0.00008 1.92386 A19 2.07566 -0.00002 -0.00008 -0.00004 -0.00012 2.07554 A20 2.12336 0.00004 0.00013 0.00010 0.00022 2.12359 A21 2.08223 -0.00001 0.00008 -0.00006 0.00002 2.08225 A22 1.94520 0.00001 -0.00001 0.00002 0.00001 1.94521 A23 1.94655 0.00000 0.00008 0.00003 0.00011 1.94666 A24 1.95752 -0.00001 -0.00005 -0.00003 -0.00008 1.95744 A25 1.84735 0.00000 -0.00008 0.00000 -0.00008 1.84726 A26 1.87477 0.00000 0.00012 0.00000 0.00012 1.87490 A27 1.88729 0.00000 -0.00006 -0.00003 -0.00008 1.88721 A28 1.91172 0.00000 -0.00002 0.00003 0.00001 1.91173 A29 1.93085 0.00000 -0.00003 -0.00001 -0.00004 1.93081 A30 1.93023 0.00001 0.00010 -0.00001 0.00009 1.93032 A31 1.89740 0.00000 -0.00001 0.00000 -0.00001 1.89738 A32 1.89628 0.00000 -0.00005 -0.00001 -0.00006 1.89622 A33 1.89669 0.00000 0.00001 0.00001 0.00001 1.89670 A34 1.92220 0.00001 -0.00002 0.00003 0.00001 1.92222 A35 1.76953 0.00001 -0.00001 0.00009 0.00008 1.76961 D1 0.96013 0.00000 -0.00108 -0.00006 -0.00114 0.95899 D2 -3.13684 -0.00001 -0.00100 -0.00018 -0.00118 -3.13802 D3 -1.17029 0.00000 -0.00100 -0.00007 -0.00106 -1.17135 D4 -1.12778 0.00000 -0.00121 -0.00011 -0.00132 -1.12911 D5 1.05843 -0.00001 -0.00114 -0.00023 -0.00136 1.05707 D6 3.02498 0.00000 -0.00113 -0.00012 -0.00125 3.02373 D7 3.07176 0.00000 -0.00106 -0.00008 -0.00114 3.07062 D8 -1.02521 -0.00001 -0.00099 -0.00020 -0.00118 -1.02639 D9 0.94134 0.00000 -0.00098 -0.00009 -0.00107 0.94027 D10 -1.05958 0.00000 -0.00037 -0.00002 -0.00039 -1.05997 D11 -3.05950 0.00000 -0.00034 0.00000 -0.00034 -3.05985 D12 1.08465 0.00000 -0.00042 -0.00002 -0.00044 1.08421 D13 3.03981 0.00000 -0.00041 0.00006 -0.00035 3.03945 D14 1.03988 0.00000 -0.00039 0.00008 -0.00031 1.03958 D15 -1.09915 0.00000 -0.00047 0.00006 -0.00040 -1.09956 D16 1.08496 0.00000 -0.00035 -0.00003 -0.00038 1.08458 D17 -0.91496 0.00000 -0.00032 -0.00001 -0.00033 -0.91529 D18 -3.05400 0.00000 -0.00040 -0.00003 -0.00043 -3.05442 D19 -1.09084 0.00000 -0.00074 -0.00010 -0.00085 -1.09169 D20 3.10106 0.00000 -0.00070 -0.00011 -0.00081 3.10025 D21 0.99868 0.00000 -0.00076 -0.00010 -0.00086 0.99781 D22 1.10123 0.00000 -0.00064 -0.00020 -0.00084 1.10039 D23 -0.99005 0.00000 -0.00060 -0.00020 -0.00080 -0.99086 D24 -3.09244 0.00000 -0.00066 -0.00020 -0.00085 -3.09329 D25 3.13337 -0.00001 -0.00078 -0.00015 -0.00093 3.13244 D26 1.04208 -0.00001 -0.00074 -0.00016 -0.00090 1.04119 D27 -1.06030 -0.00001 -0.00080 -0.00015 -0.00095 -1.06125 D28 1.07515 0.00000 -0.00015 -0.00033 -0.00047 1.07468 D29 -1.08341 -0.00001 -0.00019 -0.00030 -0.00049 -1.08390 D30 3.14036 0.00000 -0.00016 -0.00028 -0.00044 3.13992 D31 -1.35486 0.00000 0.00141 0.00031 0.00172 -1.35314 D32 1.85390 -0.00001 -0.00080 0.00028 -0.00053 1.85337 D33 0.75635 0.00000 0.00132 0.00031 0.00162 0.75798 D34 -2.31807 -0.00001 -0.00089 0.00027 -0.00063 -2.31870 D35 2.81985 0.00001 0.00135 0.00034 0.00169 2.82154 D36 -0.25458 0.00000 -0.00086 0.00030 -0.00056 -0.25514 D37 1.20290 0.00000 -0.00268 -0.00023 -0.00291 1.19999 D38 -0.85761 0.00000 -0.00263 -0.00026 -0.00289 -0.86050 D39 -2.97749 0.00000 -0.00257 -0.00023 -0.00280 -2.98029 D40 -1.87127 0.00000 -0.00490 -0.00027 -0.00517 -1.87644 D41 2.35140 -0.00001 -0.00484 -0.00030 -0.00514 2.34626 D42 0.23152 0.00000 -0.00479 -0.00027 -0.00506 0.22646 D43 -1.85799 0.00000 0.00003 0.00056 0.00059 -1.85740 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005523 0.001800 NO RMS Displacement 0.001355 0.001200 NO Predicted change in Energy=-5.156903D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.216727 -0.244473 1.960504 2 6 0 0.893997 0.646816 1.423838 3 1 0 0.037463 1.066518 1.950009 4 1 0 1.698919 1.382711 1.438837 5 6 0 0.512812 0.312831 -0.011761 6 6 0 -0.555824 -0.801368 -0.082209 7 1 0 -0.122838 -1.689047 0.384973 8 1 0 -0.705864 -1.034211 -1.139379 9 6 0 -1.853169 -0.457450 0.557653 10 1 0 -1.931053 -0.495707 1.636035 11 6 0 -3.060556 -0.143597 -0.247475 12 1 0 -3.435430 -1.032261 -0.772301 13 1 0 -2.843327 0.594427 -1.026879 14 1 0 -3.874505 0.240610 0.365611 15 6 0 0.066519 1.557615 -0.764354 16 1 0 -0.826288 1.967283 -0.293659 17 1 0 -0.164337 1.316891 -1.801662 18 1 0 0.848285 2.316355 -0.747989 19 8 0 1.670275 -0.094083 -0.761610 20 8 0 2.236670 -1.269566 -0.189821 21 1 0 3.025774 -0.915072 0.230577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089293 0.000000 3 H 1.763370 1.089338 0.000000 4 H 1.775492 1.090719 1.766836 0.000000 5 C 2.167006 1.522430 2.154657 2.157714 0.000000 6 C 2.761295 2.543108 2.823278 3.488216 1.545440 7 H 2.522603 2.751263 3.173039 3.723591 2.137513 8 H 3.732200 3.457671 3.809188 4.274540 2.138040 9 C 3.381954 3.084898 2.799218 4.096340 2.552534 10 H 3.174416 3.054716 2.532624 4.091948 3.056377 11 C 4.814614 4.365379 3.986357 5.275023 3.610104 12 H 5.452651 5.136756 4.886393 6.089562 4.239848 13 H 5.110015 4.469491 4.169375 5.228112 3.517589 14 H 5.357204 4.901373 4.300691 5.789583 4.404109 15 C 3.463431 2.510470 2.758585 2.747612 1.521533 16 H 3.761253 2.766371 2.567389 3.117681 2.147060 17 H 4.301056 3.460191 3.765427 3.738567 2.161113 18 H 3.745600 2.739759 3.081998 2.525366 2.160713 19 O 2.763734 2.434692 3.371343 2.650228 1.437906 20 O 2.591330 2.842390 3.856510 3.158524 2.346778 21 H 2.591331 2.899627 3.976574 2.915517 2.807391 6 7 8 9 10 6 C 0.000000 7 H 1.092570 0.000000 8 H 1.092856 1.758515 0.000000 9 C 1.486878 2.130890 2.128116 0.000000 10 H 2.221946 2.501770 3.081232 1.081867 0.000000 11 C 2.594929 3.379141 2.670817 1.484763 2.224268 12 H 2.970129 3.569862 2.754138 2.145399 2.889831 13 H 2.841358 3.822125 2.689585 2.144202 3.018567 14 H 3.507122 4.218880 3.732351 2.147083 2.435805 15 C 2.533266 3.449293 2.730345 3.081135 3.737418 16 H 2.789855 3.784723 3.120691 2.767407 3.318213 17 H 2.756230 3.717359 2.501910 3.401001 4.269023 18 H 3.483530 4.274333 3.714143 4.086140 4.616923 19 O 2.432562 2.659665 2.583135 3.779835 4.345062 20 O 2.833516 2.464474 3.100896 4.236157 4.615465 21 H 3.597028 3.246018 3.976945 4.911260 5.169265 11 12 13 14 15 11 C 0.000000 12 H 1.098042 0.000000 13 H 1.095143 1.749717 0.000000 14 H 1.089037 1.762904 1.768486 0.000000 15 C 3.597205 4.355590 3.076338 4.306157 0.000000 16 H 3.074069 4.004246 2.547703 3.564781 1.089260 17 H 3.596750 4.156699 2.880839 4.429537 1.089609 18 H 4.645526 5.437281 4.082991 5.277648 1.089547 19 O 4.758945 5.191196 4.573513 5.668089 2.302205 20 O 5.415878 5.706865 5.475537 6.319461 3.610068 21 H 6.153627 6.539621 6.189194 6.997691 3.982619 16 17 18 19 20 16 H 0.000000 17 H 1.770667 0.000000 18 H 1.769876 1.770468 0.000000 19 O 3.271244 2.537391 2.546775 0.000000 20 O 4.457542 3.879771 3.885613 1.424607 0.000000 21 H 4.839542 4.391862 4.017607 1.869715 0.961814 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.218324 -0.376300 1.937847 2 6 0 0.858722 0.549645 1.490776 3 1 0 -0.016185 0.877783 2.050705 4 1 0 1.631230 1.313939 1.584332 5 6 0 0.495313 0.344992 0.026589 6 6 0 -0.524283 -0.801043 -0.161597 7 1 0 -0.054535 -1.711757 0.217407 8 1 0 -0.661917 -0.933162 -1.237672 9 6 0 -1.836577 -0.578372 0.501057 10 1 0 -1.915046 -0.727568 1.569710 11 6 0 -3.054619 -0.237244 -0.276455 12 1 0 -3.389821 -1.084109 -0.889770 13 1 0 -2.867654 0.583603 -0.976879 14 1 0 -3.885639 0.048728 0.366683 15 6 0 -0.002473 1.638675 -0.600831 16 1 0 -0.913069 1.960842 -0.097333 17 1 0 -0.220551 1.493295 -1.658448 18 1 0 0.745916 2.424556 -0.503783 19 8 0 1.670798 0.064746 -0.752687 20 8 0 2.285980 -1.136852 -0.297475 21 1 0 3.058216 -0.792918 0.161270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2271900 1.2181283 1.1449940 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5379305994 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5242667447 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 0.000026 -0.000043 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795372289 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000564 0.000000632 0.000000045 2 6 -0.000001876 -0.000001684 0.000001053 3 1 0.000001061 0.000000073 -0.000000915 4 1 0.000000990 0.000001189 0.000001898 5 6 0.000005372 0.000002170 0.000002013 6 6 -0.000006059 -0.000002867 0.000002933 7 1 -0.000000029 -0.000001378 -0.000000281 8 1 0.000001196 0.000000686 -0.000001216 9 6 0.000002908 0.000001481 -0.000010501 10 1 -0.000000123 -0.000002239 0.000000616 11 6 0.000000605 -0.000000541 0.000005220 12 1 -0.000000353 -0.000000318 -0.000002618 13 1 -0.000000388 0.000000141 -0.000000871 14 1 0.000001418 -0.000001578 0.000000354 15 6 0.000002156 -0.000000906 -0.000000681 16 1 -0.000000093 -0.000001749 0.000001205 17 1 0.000000133 0.000000812 0.000000686 18 1 -0.000000522 0.000001977 0.000001165 19 8 -0.000002669 -0.000002998 0.000004282 20 8 -0.000004632 0.000006270 -0.000004196 21 1 0.000001468 0.000000826 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010501 RMS 0.000002558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007822 RMS 0.000001865 Search for a local minimum. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.13D-07 DEPred=-5.16D-08 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.16D-02 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00157 0.00304 0.00327 0.00415 Eigenvalues --- 0.00729 0.00758 0.01332 0.04059 0.04591 Eigenvalues --- 0.05525 0.05560 0.05580 0.05625 0.05741 Eigenvalues --- 0.05947 0.07054 0.07198 0.07707 0.09707 Eigenvalues --- 0.13287 0.15550 0.15763 0.15857 0.15942 Eigenvalues --- 0.15991 0.16008 0.16022 0.16037 0.16118 Eigenvalues --- 0.16206 0.16516 0.17052 0.17276 0.20651 Eigenvalues --- 0.23592 0.26845 0.28335 0.29575 0.30948 Eigenvalues --- 0.32818 0.32896 0.33248 0.33666 0.33824 Eigenvalues --- 0.34022 0.34073 0.34133 0.34198 0.34217 Eigenvalues --- 0.34296 0.34365 0.34775 0.35915 0.38190 Eigenvalues --- 0.43297 0.53198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.57476482D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04018 0.02137 -0.12185 0.10589 -0.04559 Iteration 1 RMS(Cart)= 0.00019153 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.06116 0.00000 0.00000 0.00000 0.00001 2.06117 R4 2.87698 0.00000 0.00000 0.00000 0.00000 2.87698 R5 2.92046 0.00000 0.00001 0.00001 0.00002 2.92048 R6 2.87528 0.00000 0.00000 0.00000 -0.00001 2.87527 R7 2.71725 -0.00001 0.00000 -0.00002 -0.00002 2.71723 R8 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R9 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R10 2.80979 -0.00001 -0.00001 -0.00001 -0.00002 2.80977 R11 2.04443 0.00000 0.00000 0.00000 0.00000 2.04444 R12 2.80579 0.00000 0.00000 -0.00001 -0.00001 2.80578 R13 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 R14 2.06952 0.00000 0.00001 0.00000 0.00001 2.06953 R15 2.05798 0.00000 0.00000 0.00000 -0.00001 2.05798 R16 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R18 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 R19 2.69212 -0.00001 0.00000 -0.00002 -0.00003 2.69209 R20 1.81756 0.00000 0.00000 0.00000 0.00000 1.81757 A1 1.88624 0.00000 0.00001 0.00000 0.00001 1.88624 A2 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A3 1.93827 0.00000 0.00001 0.00000 0.00002 1.93828 A4 1.88985 0.00000 -0.00001 -0.00001 -0.00002 1.88984 A5 1.92104 0.00000 0.00000 0.00000 -0.00001 1.92103 A6 1.92384 0.00000 -0.00001 0.00001 0.00000 1.92384 A7 1.95441 0.00000 0.00001 0.00001 0.00002 1.95444 A8 1.93948 0.00000 0.00000 0.00000 0.00000 1.93947 A9 1.93080 0.00000 0.00000 0.00002 0.00002 1.93082 A10 1.94384 0.00000 0.00000 -0.00001 -0.00001 1.94384 A11 1.90585 0.00000 -0.00001 -0.00001 -0.00002 1.90583 A12 1.78205 0.00000 0.00000 -0.00001 -0.00001 1.78204 A13 1.86736 0.00000 -0.00001 0.00001 0.00000 1.86736 A14 1.86778 0.00000 0.00000 -0.00001 -0.00001 1.86777 A15 2.00089 0.00000 0.00001 0.00000 0.00001 2.00090 A16 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A17 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A18 1.92386 0.00000 0.00000 0.00001 0.00001 1.92387 A19 2.07554 0.00000 -0.00001 -0.00001 -0.00003 2.07552 A20 2.12359 0.00001 0.00002 0.00002 0.00004 2.12363 A21 2.08225 0.00000 0.00000 -0.00001 -0.00001 2.08224 A22 1.94521 0.00000 0.00000 0.00001 0.00001 1.94522 A23 1.94666 0.00000 0.00001 0.00001 0.00002 1.94667 A24 1.95744 0.00000 -0.00001 -0.00001 -0.00002 1.95742 A25 1.84726 0.00000 -0.00001 -0.00001 -0.00002 1.84725 A26 1.87490 0.00000 0.00001 0.00001 0.00002 1.87491 A27 1.88721 0.00000 -0.00001 0.00000 -0.00001 1.88720 A28 1.91173 0.00000 0.00000 -0.00002 -0.00002 1.91171 A29 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A30 1.93032 0.00000 0.00001 0.00001 0.00002 1.93034 A31 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A32 1.89622 0.00000 -0.00001 0.00000 0.00000 1.89622 A33 1.89670 0.00000 0.00000 0.00000 0.00000 1.89671 A34 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A35 1.76961 0.00000 0.00000 0.00001 0.00001 1.76962 D1 0.95899 0.00000 -0.00012 -0.00003 -0.00015 0.95884 D2 -3.13802 0.00000 -0.00011 -0.00003 -0.00014 -3.13816 D3 -1.17135 0.00000 -0.00012 -0.00003 -0.00015 -1.17150 D4 -1.12911 0.00000 -0.00014 -0.00003 -0.00017 -1.12927 D5 1.05707 0.00000 -0.00013 -0.00003 -0.00016 1.05691 D6 3.02373 0.00000 -0.00013 -0.00003 -0.00017 3.02357 D7 3.07062 0.00000 -0.00012 -0.00002 -0.00014 3.07048 D8 -1.02639 0.00000 -0.00011 -0.00002 -0.00013 -1.02653 D9 0.94027 0.00000 -0.00012 -0.00003 -0.00014 0.94013 D10 -1.05997 0.00000 0.00000 -0.00010 -0.00010 -1.06007 D11 -3.05985 0.00000 0.00000 -0.00010 -0.00009 -3.05994 D12 1.08421 0.00000 -0.00001 -0.00010 -0.00011 1.08410 D13 3.03945 0.00000 -0.00001 -0.00010 -0.00011 3.03934 D14 1.03958 0.00000 -0.00001 -0.00010 -0.00010 1.03947 D15 -1.09956 0.00000 -0.00001 -0.00010 -0.00012 -1.09967 D16 1.08458 0.00000 0.00000 -0.00008 -0.00008 1.08451 D17 -0.91529 0.00000 0.00000 -0.00007 -0.00007 -0.91537 D18 -3.05442 0.00000 0.00000 -0.00008 -0.00008 -3.05451 D19 -1.09169 0.00000 -0.00009 -0.00002 -0.00011 -1.09179 D20 3.10025 0.00000 -0.00008 -0.00001 -0.00009 3.10016 D21 0.99781 0.00000 -0.00009 -0.00002 -0.00011 0.99770 D22 1.10039 0.00000 -0.00007 -0.00001 -0.00008 1.10031 D23 -0.99086 0.00000 -0.00007 0.00000 -0.00007 -0.99093 D24 -3.09329 0.00000 -0.00007 -0.00001 -0.00009 -3.09338 D25 3.13244 0.00000 -0.00008 -0.00003 -0.00012 3.13232 D26 1.04119 0.00000 -0.00008 -0.00002 -0.00010 1.04108 D27 -1.06125 0.00000 -0.00009 -0.00003 -0.00012 -1.06137 D28 1.07468 0.00000 -0.00005 0.00010 0.00005 1.07473 D29 -1.08390 0.00000 -0.00005 0.00008 0.00003 -1.08388 D30 3.13992 0.00000 -0.00005 0.00010 0.00005 3.13997 D31 -1.35314 0.00000 0.00015 -0.00008 0.00006 -1.35308 D32 1.85337 0.00000 -0.00006 0.00005 -0.00002 1.85336 D33 0.75798 0.00000 0.00014 -0.00007 0.00006 0.75804 D34 -2.31870 0.00000 -0.00007 0.00006 -0.00001 -2.31871 D35 2.82154 0.00000 0.00014 -0.00008 0.00006 2.82160 D36 -0.25514 0.00000 -0.00007 0.00005 -0.00002 -0.25515 D37 1.19999 0.00000 -0.00025 -0.00017 -0.00042 1.19957 D38 -0.86050 0.00000 -0.00025 -0.00016 -0.00041 -0.86091 D39 -2.98029 0.00000 -0.00024 -0.00016 -0.00040 -2.98070 D40 -1.87644 0.00000 -0.00046 -0.00003 -0.00049 -1.87694 D41 2.34626 0.00000 -0.00046 -0.00003 -0.00049 2.34577 D42 0.22646 0.00000 -0.00045 -0.00003 -0.00048 0.22598 D43 -1.85740 0.00000 0.00004 -0.00018 -0.00014 -1.85755 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.821936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5224 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5454 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4379 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4869 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4848 -DE/DX = 0.0 ! ! R13 R(11,12) 1.098 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R15 R(11,14) 1.089 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4246 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0734 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0644 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0545 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2807 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0672 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2277 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.9796 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.1238 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.6268 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.374 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.1971 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.104 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9916 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0159 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.6427 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.154 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4688 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.2293 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.9199 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6726 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3043 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4525 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5352 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.1529 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.8404 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4236 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.129 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.534 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6273 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.5992 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7121 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6454 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6731 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.135 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3911 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.9462 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.7953 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -67.1135 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.6931 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.5654 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.2472 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.9335 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.808 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 53.8738 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.7316 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -175.3162 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 62.1206 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.1479 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 59.5633 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -62.9999 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 62.1421 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -52.4425 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -175.0057 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.549 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.6313 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.1706 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 63.0479 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -56.7719 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.2325 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.4754 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6556 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8051 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.5745 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.1031 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.9043 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -77.5292 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 106.1904 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 43.4288 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -132.8515 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 161.6622 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -14.6182 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 68.7542 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -49.303 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -170.7583 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -107.5122 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 134.4305 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 12.9753 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -106.4214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.216727 -0.244473 1.960504 2 6 0 0.893997 0.646816 1.423838 3 1 0 0.037463 1.066518 1.950009 4 1 0 1.698919 1.382711 1.438837 5 6 0 0.512812 0.312831 -0.011761 6 6 0 -0.555824 -0.801368 -0.082209 7 1 0 -0.122838 -1.689047 0.384973 8 1 0 -0.705864 -1.034211 -1.139379 9 6 0 -1.853169 -0.457450 0.557653 10 1 0 -1.931053 -0.495707 1.636035 11 6 0 -3.060556 -0.143597 -0.247475 12 1 0 -3.435430 -1.032261 -0.772301 13 1 0 -2.843327 0.594427 -1.026879 14 1 0 -3.874505 0.240610 0.365611 15 6 0 0.066519 1.557615 -0.764354 16 1 0 -0.826288 1.967283 -0.293659 17 1 0 -0.164337 1.316891 -1.801662 18 1 0 0.848285 2.316355 -0.747989 19 8 0 1.670275 -0.094083 -0.761610 20 8 0 2.236670 -1.269566 -0.189821 21 1 0 3.025774 -0.915072 0.230577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089293 0.000000 3 H 1.763370 1.089338 0.000000 4 H 1.775492 1.090719 1.766836 0.000000 5 C 2.167006 1.522430 2.154657 2.157714 0.000000 6 C 2.761295 2.543108 2.823278 3.488216 1.545440 7 H 2.522603 2.751263 3.173039 3.723591 2.137513 8 H 3.732200 3.457671 3.809188 4.274540 2.138040 9 C 3.381954 3.084898 2.799218 4.096340 2.552534 10 H 3.174416 3.054716 2.532624 4.091948 3.056377 11 C 4.814614 4.365379 3.986357 5.275023 3.610104 12 H 5.452651 5.136756 4.886393 6.089562 4.239848 13 H 5.110015 4.469491 4.169375 5.228112 3.517589 14 H 5.357204 4.901373 4.300691 5.789583 4.404109 15 C 3.463431 2.510470 2.758585 2.747612 1.521533 16 H 3.761253 2.766371 2.567389 3.117681 2.147060 17 H 4.301056 3.460191 3.765427 3.738567 2.161113 18 H 3.745600 2.739759 3.081998 2.525366 2.160713 19 O 2.763734 2.434692 3.371343 2.650228 1.437906 20 O 2.591330 2.842390 3.856510 3.158524 2.346778 21 H 2.591331 2.899627 3.976574 2.915517 2.807391 6 7 8 9 10 6 C 0.000000 7 H 1.092570 0.000000 8 H 1.092856 1.758515 0.000000 9 C 1.486878 2.130890 2.128116 0.000000 10 H 2.221946 2.501770 3.081232 1.081867 0.000000 11 C 2.594929 3.379141 2.670817 1.484763 2.224268 12 H 2.970129 3.569862 2.754138 2.145399 2.889831 13 H 2.841358 3.822125 2.689585 2.144202 3.018567 14 H 3.507122 4.218880 3.732351 2.147083 2.435805 15 C 2.533266 3.449293 2.730345 3.081135 3.737418 16 H 2.789855 3.784723 3.120691 2.767407 3.318213 17 H 2.756230 3.717359 2.501910 3.401001 4.269023 18 H 3.483530 4.274333 3.714143 4.086140 4.616923 19 O 2.432562 2.659665 2.583135 3.779835 4.345062 20 O 2.833516 2.464474 3.100896 4.236157 4.615465 21 H 3.597028 3.246018 3.976945 4.911260 5.169265 11 12 13 14 15 11 C 0.000000 12 H 1.098042 0.000000 13 H 1.095143 1.749717 0.000000 14 H 1.089037 1.762904 1.768486 0.000000 15 C 3.597205 4.355590 3.076338 4.306157 0.000000 16 H 3.074069 4.004246 2.547703 3.564781 1.089260 17 H 3.596750 4.156699 2.880839 4.429537 1.089609 18 H 4.645526 5.437281 4.082991 5.277648 1.089547 19 O 4.758945 5.191196 4.573513 5.668089 2.302205 20 O 5.415878 5.706865 5.475537 6.319461 3.610068 21 H 6.153627 6.539621 6.189194 6.997691 3.982619 16 17 18 19 20 16 H 0.000000 17 H 1.770667 0.000000 18 H 1.769876 1.770468 0.000000 19 O 3.271244 2.537391 2.546775 0.000000 20 O 4.457542 3.879771 3.885613 1.424607 0.000000 21 H 4.839542 4.391862 4.017607 1.869715 0.961814 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.218324 -0.376300 1.937847 2 6 0 0.858722 0.549645 1.490776 3 1 0 -0.016185 0.877783 2.050705 4 1 0 1.631230 1.313939 1.584332 5 6 0 0.495313 0.344992 0.026589 6 6 0 -0.524283 -0.801043 -0.161597 7 1 0 -0.054535 -1.711757 0.217407 8 1 0 -0.661917 -0.933162 -1.237672 9 6 0 -1.836577 -0.578372 0.501057 10 1 0 -1.915046 -0.727568 1.569710 11 6 0 -3.054619 -0.237244 -0.276455 12 1 0 -3.389821 -1.084109 -0.889770 13 1 0 -2.867654 0.583603 -0.976879 14 1 0 -3.885639 0.048728 0.366683 15 6 0 -0.002473 1.638675 -0.600831 16 1 0 -0.913069 1.960842 -0.097333 17 1 0 -0.220551 1.493295 -1.658448 18 1 0 0.745916 2.424556 -0.503783 19 8 0 1.670798 0.064746 -0.752687 20 8 0 2.285980 -1.136852 -0.297475 21 1 0 3.058216 -0.792918 0.161270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2271900 1.2181283 1.1449940 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30583 -19.30543 -10.34889 -10.29035 -10.27861 Alpha occ. eigenvalues -- -10.27820 -10.27651 -10.27542 -1.23038 -1.01931 Alpha occ. eigenvalues -- -0.90500 -0.85737 -0.79565 -0.79061 -0.68993 Alpha occ. eigenvalues -- -0.65328 -0.60722 -0.57302 -0.55694 -0.54272 Alpha occ. eigenvalues -- -0.53158 -0.50210 -0.49829 -0.47776 -0.47287 Alpha occ. eigenvalues -- -0.46365 -0.44323 -0.43881 -0.43023 -0.41396 Alpha occ. eigenvalues -- -0.38417 -0.35457 -0.26303 Alpha virt. eigenvalues -- 0.02880 0.03400 0.03762 0.04041 0.05045 Alpha virt. eigenvalues -- 0.05393 0.05563 0.06101 0.06162 0.07583 Alpha virt. eigenvalues -- 0.07683 0.08317 0.08616 0.10126 0.10495 Alpha virt. eigenvalues -- 0.11421 0.11491 0.11949 0.12249 0.12574 Alpha virt. eigenvalues -- 0.12982 0.13645 0.14093 0.14359 0.14396 Alpha virt. eigenvalues -- 0.14923 0.15078 0.15711 0.15773 0.16371 Alpha virt. eigenvalues -- 0.17287 0.17601 0.17907 0.18706 0.18926 Alpha virt. eigenvalues -- 0.19656 0.20710 0.21296 0.22118 0.22669 Alpha virt. eigenvalues -- 0.22902 0.23268 0.23425 0.23996 0.24745 Alpha virt. eigenvalues -- 0.25974 0.26319 0.26518 0.27337 0.27804 Alpha virt. eigenvalues -- 0.28044 0.28826 0.29282 0.29458 0.30036 Alpha virt. eigenvalues -- 0.30658 0.30872 0.31326 0.32216 0.32486 Alpha virt. eigenvalues -- 0.32774 0.33419 0.33724 0.34307 0.34764 Alpha virt. eigenvalues -- 0.35439 0.35895 0.36045 0.36560 0.37107 Alpha virt. eigenvalues -- 0.37898 0.38297 0.38609 0.38845 0.39199 Alpha virt. eigenvalues -- 0.39760 0.40703 0.40929 0.41041 0.41348 Alpha virt. eigenvalues -- 0.41560 0.42121 0.42715 0.42975 0.43450 Alpha virt. eigenvalues -- 0.43787 0.44156 0.44459 0.45180 0.45669 Alpha virt. eigenvalues -- 0.46266 0.46735 0.47240 0.47759 0.48108 Alpha virt. eigenvalues -- 0.48541 0.49022 0.49995 0.50704 0.50744 Alpha virt. eigenvalues -- 0.51746 0.51945 0.52181 0.52685 0.53008 Alpha virt. eigenvalues -- 0.53863 0.54053 0.54517 0.54998 0.55989 Alpha virt. eigenvalues -- 0.56204 0.56621 0.57012 0.57669 0.58506 Alpha virt. eigenvalues -- 0.59115 0.59622 0.60116 0.61284 0.61623 Alpha virt. eigenvalues -- 0.62321 0.62465 0.63108 0.63461 0.64127 Alpha virt. eigenvalues -- 0.65451 0.65958 0.66375 0.66851 0.67812 Alpha virt. eigenvalues -- 0.68104 0.69382 0.70056 0.71122 0.71815 Alpha virt. eigenvalues -- 0.72206 0.72908 0.73924 0.74412 0.75775 Alpha virt. eigenvalues -- 0.76497 0.77155 0.77977 0.78118 0.78754 Alpha virt. eigenvalues -- 0.79292 0.79819 0.80983 0.81305 0.81515 Alpha virt. eigenvalues -- 0.82352 0.82780 0.83244 0.83783 0.84523 Alpha virt. eigenvalues -- 0.84947 0.85354 0.86548 0.86686 0.87110 Alpha virt. eigenvalues -- 0.87407 0.88847 0.89701 0.90676 0.91151 Alpha virt. eigenvalues -- 0.91366 0.92135 0.92565 0.92758 0.93157 Alpha virt. eigenvalues -- 0.93502 0.94368 0.94932 0.95769 0.96212 Alpha virt. eigenvalues -- 0.96726 0.97014 0.97510 0.98315 0.98858 Alpha virt. eigenvalues -- 0.99096 1.00528 1.01448 1.02179 1.03272 Alpha virt. eigenvalues -- 1.03604 1.04170 1.04726 1.04806 1.05667 Alpha virt. eigenvalues -- 1.06352 1.07351 1.07381 1.08058 1.08921 Alpha virt. eigenvalues -- 1.09653 1.10352 1.11313 1.11717 1.12209 Alpha virt. eigenvalues -- 1.12654 1.13437 1.14060 1.14842 1.15568 Alpha virt. eigenvalues -- 1.16690 1.17724 1.18200 1.18576 1.19811 Alpha virt. eigenvalues -- 1.20693 1.21467 1.22166 1.22360 1.23245 Alpha virt. eigenvalues -- 1.23674 1.24139 1.24592 1.25409 1.26066 Alpha virt. eigenvalues -- 1.26668 1.27465 1.28416 1.29015 1.29757 Alpha virt. eigenvalues -- 1.30485 1.31106 1.31968 1.33869 1.34187 Alpha virt. eigenvalues -- 1.34654 1.35528 1.35995 1.37535 1.38339 Alpha virt. eigenvalues -- 1.38650 1.39294 1.40040 1.41251 1.41722 Alpha virt. eigenvalues -- 1.42275 1.42696 1.43709 1.44623 1.45289 Alpha virt. eigenvalues -- 1.45549 1.47564 1.48052 1.49455 1.49726 Alpha virt. eigenvalues -- 1.50153 1.50476 1.51700 1.52461 1.53642 Alpha virt. eigenvalues -- 1.54079 1.54851 1.55198 1.56196 1.56603 Alpha virt. eigenvalues -- 1.57175 1.57811 1.58871 1.59496 1.60123 Alpha virt. eigenvalues -- 1.60912 1.61488 1.62370 1.63195 1.63676 Alpha virt. eigenvalues -- 1.64259 1.65138 1.65340 1.66106 1.67123 Alpha virt. eigenvalues -- 1.67753 1.68417 1.69425 1.69890 1.70286 Alpha virt. eigenvalues -- 1.70775 1.71616 1.71784 1.72858 1.74342 Alpha virt. eigenvalues -- 1.75056 1.76259 1.77392 1.78100 1.78452 Alpha virt. eigenvalues -- 1.79101 1.79707 1.80563 1.80955 1.82397 Alpha virt. eigenvalues -- 1.82790 1.84147 1.85768 1.86361 1.87278 Alpha virt. eigenvalues -- 1.87841 1.88379 1.88967 1.90079 1.90891 Alpha virt. eigenvalues -- 1.91625 1.92422 1.93735 1.94138 1.95453 Alpha virt. eigenvalues -- 1.96084 1.96573 1.97544 1.98545 1.99257 Alpha virt. eigenvalues -- 2.00090 2.01346 2.02868 2.04700 2.04741 Alpha virt. eigenvalues -- 2.05567 2.07044 2.07240 2.07932 2.08495 Alpha virt. eigenvalues -- 2.10008 2.11720 2.13109 2.13798 2.14158 Alpha virt. eigenvalues -- 2.15488 2.16700 2.17050 2.18754 2.19404 Alpha virt. eigenvalues -- 2.19891 2.20775 2.20859 2.23434 2.24064 Alpha virt. eigenvalues -- 2.25718 2.26351 2.26880 2.28219 2.29462 Alpha virt. eigenvalues -- 2.30759 2.31224 2.33455 2.34549 2.35265 Alpha virt. eigenvalues -- 2.37585 2.37910 2.39174 2.40750 2.41267 Alpha virt. eigenvalues -- 2.42710 2.44326 2.46799 2.48330 2.50600 Alpha virt. eigenvalues -- 2.52016 2.54309 2.56024 2.56543 2.59852 Alpha virt. eigenvalues -- 2.61205 2.63757 2.65313 2.66207 2.71836 Alpha virt. eigenvalues -- 2.72164 2.75199 2.76471 2.77652 2.80514 Alpha virt. eigenvalues -- 2.82142 2.83868 2.86285 2.90020 2.93330 Alpha virt. eigenvalues -- 2.95784 3.00737 3.02336 3.04465 3.07411 Alpha virt. eigenvalues -- 3.08236 3.11038 3.12370 3.17433 3.18055 Alpha virt. eigenvalues -- 3.18699 3.19682 3.22251 3.23804 3.25733 Alpha virt. eigenvalues -- 3.28083 3.28999 3.31228 3.31761 3.33359 Alpha virt. eigenvalues -- 3.35281 3.35689 3.36972 3.37122 3.40933 Alpha virt. eigenvalues -- 3.42147 3.43295 3.44088 3.44845 3.45200 Alpha virt. eigenvalues -- 3.47620 3.47987 3.49107 3.50333 3.51270 Alpha virt. eigenvalues -- 3.53559 3.53961 3.54139 3.55840 3.56522 Alpha virt. eigenvalues -- 3.58036 3.59341 3.61010 3.61360 3.61584 Alpha virt. eigenvalues -- 3.62396 3.64286 3.65680 3.67167 3.67778 Alpha virt. eigenvalues -- 3.68646 3.69405 3.69899 3.72066 3.72289 Alpha virt. eigenvalues -- 3.73202 3.74146 3.76747 3.77534 3.78136 Alpha virt. eigenvalues -- 3.79058 3.80079 3.80989 3.82012 3.82646 Alpha virt. eigenvalues -- 3.84517 3.85448 3.85699 3.87319 3.88501 Alpha virt. eigenvalues -- 3.90929 3.92061 3.92649 3.92859 3.95954 Alpha virt. eigenvalues -- 3.96459 3.97052 3.97501 3.99040 4.00260 Alpha virt. eigenvalues -- 4.00497 4.01203 4.02546 4.03993 4.07186 Alpha virt. eigenvalues -- 4.08077 4.09221 4.10167 4.11719 4.12246 Alpha virt. eigenvalues -- 4.13530 4.13804 4.15034 4.19336 4.20249 Alpha virt. eigenvalues -- 4.20527 4.21618 4.23065 4.23727 4.24587 Alpha virt. eigenvalues -- 4.25663 4.26651 4.27226 4.29536 4.30440 Alpha virt. eigenvalues -- 4.33343 4.34967 4.35344 4.38666 4.38990 Alpha virt. eigenvalues -- 4.40852 4.43306 4.44824 4.45464 4.46350 Alpha virt. eigenvalues -- 4.48072 4.48735 4.50988 4.52472 4.54128 Alpha virt. eigenvalues -- 4.55459 4.56928 4.58582 4.59223 4.61256 Alpha virt. eigenvalues -- 4.61424 4.62804 4.65324 4.65601 4.66605 Alpha virt. eigenvalues -- 4.67766 4.69937 4.70545 4.71302 4.72446 Alpha virt. eigenvalues -- 4.72870 4.74922 4.76077 4.78991 4.81464 Alpha virt. eigenvalues -- 4.82118 4.84602 4.85647 4.86151 4.87664 Alpha virt. eigenvalues -- 4.90892 4.92300 4.93647 4.94424 4.97189 Alpha virt. eigenvalues -- 4.98531 4.99780 5.01907 5.02985 5.03387 Alpha virt. eigenvalues -- 5.04196 5.05840 5.07751 5.09822 5.10270 Alpha virt. eigenvalues -- 5.11610 5.12746 5.14622 5.15894 5.17147 Alpha virt. eigenvalues -- 5.18921 5.19976 5.21162 5.23517 5.23917 Alpha virt. eigenvalues -- 5.26839 5.28352 5.28588 5.29587 5.31307 Alpha virt. eigenvalues -- 5.33563 5.34350 5.34989 5.36783 5.38971 Alpha virt. eigenvalues -- 5.42037 5.43199 5.44733 5.45752 5.48431 Alpha virt. eigenvalues -- 5.49791 5.51697 5.54134 5.55788 5.58498 Alpha virt. eigenvalues -- 5.58866 5.63248 5.67629 5.69110 5.71190 Alpha virt. eigenvalues -- 5.73282 5.82522 5.85002 5.85703 5.88804 Alpha virt. eigenvalues -- 5.89183 5.91854 5.93915 5.94994 5.95908 Alpha virt. eigenvalues -- 5.99955 6.02364 6.03246 6.09102 6.10741 Alpha virt. eigenvalues -- 6.12547 6.14532 6.21396 6.33553 6.36360 Alpha virt. eigenvalues -- 6.38005 6.41565 6.47931 6.53379 6.53868 Alpha virt. eigenvalues -- 6.57303 6.62413 6.65637 6.69905 6.70770 Alpha virt. eigenvalues -- 6.72124 6.74999 6.78249 6.79347 6.85719 Alpha virt. eigenvalues -- 6.94891 6.96464 6.99394 7.02033 7.05484 Alpha virt. eigenvalues -- 7.13455 7.15717 7.22891 7.32419 7.41122 Alpha virt. eigenvalues -- 7.52850 7.65146 7.78660 7.86641 8.27330 Alpha virt. eigenvalues -- 8.42953 15.38874 15.67968 16.40318 17.19763 Alpha virt. eigenvalues -- 17.40466 18.04459 18.70937 19.75109 Beta occ. eigenvalues -- -19.30569 -19.30537 -10.34770 -10.27952 -10.27922 Beta occ. eigenvalues -- -10.27892 -10.27648 -10.27539 -1.23009 -1.01856 Beta occ. eigenvalues -- -0.89473 -0.84766 -0.79504 -0.78849 -0.67644 Beta occ. eigenvalues -- -0.64354 -0.60334 -0.56936 -0.55489 -0.53894 Beta occ. eigenvalues -- -0.52762 -0.49920 -0.48620 -0.47618 -0.46877 Beta occ. eigenvalues -- -0.46294 -0.43947 -0.43550 -0.42564 -0.41173 Beta occ. eigenvalues -- -0.38017 -0.35189 Beta virt. eigenvalues -- 0.02354 0.03050 0.03615 0.03986 0.04288 Beta virt. eigenvalues -- 0.05287 0.05669 0.05802 0.06263 0.06459 Beta virt. eigenvalues -- 0.07897 0.07947 0.08530 0.08818 0.10185 Beta virt. eigenvalues -- 0.10643 0.11600 0.11616 0.12089 0.12407 Beta virt. eigenvalues -- 0.12793 0.13242 0.13806 0.14358 0.14476 Beta virt. eigenvalues -- 0.14666 0.15175 0.15249 0.15838 0.16062 Beta virt. eigenvalues -- 0.16587 0.17405 0.17793 0.18164 0.18823 Beta virt. eigenvalues -- 0.19035 0.19983 0.20844 0.21407 0.22262 Beta virt. eigenvalues -- 0.22927 0.23097 0.23418 0.23484 0.24336 Beta virt. eigenvalues -- 0.24964 0.26136 0.26493 0.26732 0.27587 Beta virt. eigenvalues -- 0.27895 0.28173 0.28983 0.29399 0.29667 Beta virt. eigenvalues -- 0.30294 0.30847 0.31010 0.31489 0.32520 Beta virt. eigenvalues -- 0.32685 0.33231 0.33559 0.33821 0.34487 Beta virt. eigenvalues -- 0.35015 0.35692 0.36004 0.36269 0.36624 Beta virt. eigenvalues -- 0.37324 0.38062 0.38487 0.38705 0.38919 Beta virt. eigenvalues -- 0.39314 0.40030 0.40757 0.41026 0.41120 Beta virt. eigenvalues -- 0.41658 0.41907 0.42277 0.43134 0.43243 Beta virt. eigenvalues -- 0.43538 0.43922 0.44252 0.44688 0.45313 Beta virt. eigenvalues -- 0.45835 0.46261 0.46885 0.47371 0.48054 Beta virt. eigenvalues -- 0.48226 0.48578 0.49054 0.50151 0.50760 Beta virt. eigenvalues -- 0.51042 0.51860 0.51919 0.52440 0.52763 Beta virt. eigenvalues -- 0.53138 0.54066 0.54168 0.54636 0.55054 Beta virt. eigenvalues -- 0.56162 0.56304 0.56673 0.57125 0.57730 Beta virt. eigenvalues -- 0.58691 0.59251 0.59805 0.60197 0.61454 Beta virt. eigenvalues -- 0.61726 0.62386 0.62568 0.63223 0.63516 Beta virt. eigenvalues -- 0.64122 0.65571 0.65934 0.66399 0.67060 Beta virt. eigenvalues -- 0.67865 0.68155 0.69483 0.70123 0.71322 Beta virt. eigenvalues -- 0.71914 0.72268 0.73137 0.74173 0.74473 Beta virt. eigenvalues -- 0.75854 0.76494 0.77374 0.78151 0.78275 Beta virt. eigenvalues -- 0.78890 0.79338 0.79868 0.81051 0.81289 Beta virt. eigenvalues -- 0.81701 0.82416 0.82785 0.83263 0.83792 Beta virt. eigenvalues -- 0.84627 0.85053 0.85508 0.86647 0.86787 Beta virt. eigenvalues -- 0.87199 0.87552 0.88901 0.89739 0.90741 Beta virt. eigenvalues -- 0.91247 0.91409 0.92212 0.92603 0.92828 Beta virt. eigenvalues -- 0.93267 0.93496 0.94400 0.95032 0.95946 Beta virt. eigenvalues -- 0.96426 0.96780 0.97193 0.97582 0.98420 Beta virt. eigenvalues -- 0.98957 0.99202 1.00612 1.01459 1.02254 Beta virt. eigenvalues -- 1.03306 1.03721 1.04236 1.04797 1.04861 Beta virt. eigenvalues -- 1.05712 1.06432 1.07398 1.07514 1.08156 Beta virt. eigenvalues -- 1.09045 1.09647 1.10414 1.11412 1.11770 Beta virt. eigenvalues -- 1.12288 1.12761 1.13495 1.13976 1.14891 Beta virt. eigenvalues -- 1.15751 1.16774 1.17876 1.18275 1.18608 Beta virt. eigenvalues -- 1.19856 1.20721 1.21507 1.22257 1.22488 Beta virt. eigenvalues -- 1.23264 1.23709 1.24170 1.24634 1.25494 Beta virt. eigenvalues -- 1.26083 1.26684 1.27530 1.28449 1.29031 Beta virt. eigenvalues -- 1.29828 1.30556 1.31175 1.32001 1.33945 Beta virt. eigenvalues -- 1.34517 1.34691 1.35532 1.36078 1.37632 Beta virt. eigenvalues -- 1.38365 1.38719 1.39305 1.40082 1.41421 Beta virt. eigenvalues -- 1.41811 1.42329 1.42892 1.43762 1.44913 Beta virt. eigenvalues -- 1.45262 1.45679 1.47594 1.48173 1.49575 Beta virt. eigenvalues -- 1.49825 1.50296 1.50532 1.51746 1.52653 Beta virt. eigenvalues -- 1.53706 1.54226 1.54904 1.55326 1.56394 Beta virt. eigenvalues -- 1.56968 1.57223 1.57915 1.58935 1.59687 Beta virt. eigenvalues -- 1.60228 1.60989 1.61615 1.62463 1.63371 Beta virt. eigenvalues -- 1.63739 1.64411 1.65300 1.65443 1.66213 Beta virt. eigenvalues -- 1.67223 1.67836 1.68540 1.69546 1.70047 Beta virt. eigenvalues -- 1.70445 1.70905 1.71674 1.71940 1.72899 Beta virt. eigenvalues -- 1.74499 1.75125 1.76537 1.77602 1.78199 Beta virt. eigenvalues -- 1.78633 1.79166 1.79833 1.80783 1.81043 Beta virt. eigenvalues -- 1.82564 1.82998 1.84467 1.85826 1.86713 Beta virt. eigenvalues -- 1.87361 1.87913 1.88680 1.89067 1.90233 Beta virt. eigenvalues -- 1.91003 1.92051 1.92535 1.93912 1.94324 Beta virt. eigenvalues -- 1.95674 1.96379 1.96745 1.97728 1.98593 Beta virt. eigenvalues -- 1.99348 2.00149 2.01602 2.03073 2.04793 Beta virt. eigenvalues -- 2.05017 2.05735 2.07140 2.07292 2.08083 Beta virt. eigenvalues -- 2.08739 2.10138 2.11863 2.13226 2.13960 Beta virt. eigenvalues -- 2.14317 2.15584 2.16910 2.17206 2.18950 Beta virt. eigenvalues -- 2.19409 2.20154 2.20818 2.20996 2.23737 Beta virt. eigenvalues -- 2.24302 2.25890 2.26560 2.26991 2.28484 Beta virt. eigenvalues -- 2.29534 2.30848 2.31376 2.33575 2.34729 Beta virt. eigenvalues -- 2.35427 2.37695 2.37996 2.39373 2.40920 Beta virt. eigenvalues -- 2.41413 2.42820 2.44504 2.46998 2.48624 Beta virt. eigenvalues -- 2.50717 2.52183 2.54437 2.56092 2.56778 Beta virt. eigenvalues -- 2.59973 2.61299 2.63927 2.65710 2.66458 Beta virt. eigenvalues -- 2.72016 2.72303 2.75372 2.76725 2.77954 Beta virt. eigenvalues -- 2.80711 2.82218 2.83913 2.86567 2.90156 Beta virt. eigenvalues -- 2.93762 2.95891 3.00890 3.02564 3.04624 Beta virt. eigenvalues -- 3.08061 3.08550 3.11688 3.13144 3.18165 Beta virt. eigenvalues -- 3.18459 3.19193 3.20441 3.23144 3.24699 Beta virt. eigenvalues -- 3.26198 3.28970 3.29620 3.31567 3.32358 Beta virt. eigenvalues -- 3.33733 3.35601 3.36097 3.37456 3.37637 Beta virt. eigenvalues -- 3.41526 3.42414 3.43891 3.44456 3.45135 Beta virt. eigenvalues -- 3.45622 3.47884 3.48405 3.49306 3.50577 Beta virt. eigenvalues -- 3.52205 3.53863 3.54415 3.54620 3.56054 Beta virt. eigenvalues -- 3.56760 3.58957 3.59447 3.61409 3.61491 Beta virt. eigenvalues -- 3.61993 3.62780 3.64745 3.66015 3.67896 Beta virt. eigenvalues -- 3.68447 3.68831 3.69578 3.70242 3.72505 Beta virt. eigenvalues -- 3.72828 3.73766 3.74512 3.77127 3.78046 Beta virt. eigenvalues -- 3.78422 3.79237 3.80430 3.81427 3.82256 Beta virt. eigenvalues -- 3.83431 3.85050 3.85596 3.86091 3.88063 Beta virt. eigenvalues -- 3.89003 3.91235 3.92649 3.92994 3.93065 Beta virt. eigenvalues -- 3.96253 3.96669 3.97263 3.97783 3.99599 Beta virt. eigenvalues -- 4.00490 4.00879 4.01748 4.03082 4.04321 Beta virt. eigenvalues -- 4.07400 4.08634 4.09490 4.10467 4.11890 Beta virt. eigenvalues -- 4.12630 4.13886 4.14535 4.15234 4.19522 Beta virt. eigenvalues -- 4.20510 4.21083 4.21820 4.23319 4.24098 Beta virt. eigenvalues -- 4.24888 4.25960 4.27102 4.27495 4.29676 Beta virt. eigenvalues -- 4.30716 4.33544 4.35424 4.35544 4.39330 Beta virt. eigenvalues -- 4.39408 4.41118 4.43545 4.44928 4.45847 Beta virt. eigenvalues -- 4.46644 4.48290 4.49201 4.51259 4.52711 Beta virt. eigenvalues -- 4.54315 4.55849 4.57410 4.58956 4.59582 Beta virt. eigenvalues -- 4.61368 4.61611 4.62911 4.65505 4.65781 Beta virt. eigenvalues -- 4.66850 4.68044 4.70068 4.70947 4.71411 Beta virt. eigenvalues -- 4.72841 4.73094 4.75222 4.76279 4.79159 Beta virt. eigenvalues -- 4.81677 4.82256 4.84890 4.85807 4.86364 Beta virt. eigenvalues -- 4.87930 4.91026 4.92659 4.94156 4.94583 Beta virt. eigenvalues -- 4.97584 4.98837 5.00461 5.02130 5.03072 Beta virt. eigenvalues -- 5.03705 5.04437 5.06210 5.07929 5.10125 Beta virt. eigenvalues -- 5.10399 5.11818 5.13038 5.14805 5.16231 Beta virt. eigenvalues -- 5.17443 5.19172 5.20271 5.21254 5.23652 Beta virt. eigenvalues -- 5.24147 5.27162 5.28523 5.28787 5.29708 Beta virt. eigenvalues -- 5.31578 5.33702 5.34460 5.35093 5.37028 Beta virt. eigenvalues -- 5.39216 5.42273 5.43530 5.44863 5.45988 Beta virt. eigenvalues -- 5.48596 5.50000 5.51978 5.54439 5.56044 Beta virt. eigenvalues -- 5.58630 5.58992 5.63360 5.67830 5.69325 Beta virt. eigenvalues -- 5.71400 5.73658 5.82766 5.85066 5.85813 Beta virt. eigenvalues -- 5.88895 5.89282 5.92042 5.94260 5.95228 Beta virt. eigenvalues -- 5.96075 6.00029 6.02567 6.03483 6.09212 Beta virt. eigenvalues -- 6.10838 6.12699 6.14786 6.21448 6.33613 Beta virt. eigenvalues -- 6.36495 6.38466 6.41674 6.47989 6.53409 Beta virt. eigenvalues -- 6.54117 6.57354 6.62513 6.65654 6.69921 Beta virt. eigenvalues -- 6.70794 6.72141 6.75020 6.78290 6.79402 Beta virt. eigenvalues -- 6.85737 6.94911 6.96476 6.99412 7.02055 Beta virt. eigenvalues -- 7.05504 7.13475 7.15742 7.22916 7.32442 Beta virt. eigenvalues -- 7.41158 7.52893 7.65160 7.78677 7.86678 Beta virt. eigenvalues -- 8.27344 8.42969 15.38886 15.67992 16.42040 Beta virt. eigenvalues -- 17.19774 17.40600 18.04483 18.71151 19.75289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379068 0.472657 -0.010084 0.001761 -0.140624 -0.039070 2 C 0.472657 6.736341 0.379257 0.505140 -0.626873 -0.012048 3 H -0.010084 0.379257 0.362998 -0.007574 0.035457 0.008174 4 H 0.001761 0.505140 -0.007574 0.412037 -0.090719 0.000833 5 C -0.140624 -0.626873 0.035457 -0.090719 6.483756 -0.308612 6 C -0.039070 -0.012048 0.008174 0.000833 -0.308612 6.082316 7 H -0.019992 -0.055482 0.002706 -0.002284 -0.090051 0.467251 8 H 0.000532 0.018751 -0.001516 0.002044 -0.063567 0.510796 9 C -0.010005 -0.087180 -0.026160 0.004865 0.250168 -0.333459 10 H 0.005257 0.014835 -0.006080 0.001517 0.018648 -0.046058 11 C 0.001269 0.017093 0.002904 -0.000598 -0.024545 0.049936 12 H 0.000362 0.002532 -0.000139 0.000170 -0.003737 0.003093 13 H 0.000131 -0.000456 0.000518 -0.000241 0.015415 -0.024396 14 H -0.000170 0.001485 0.000492 -0.000144 -0.007486 0.003907 15 C 0.029154 -0.008622 -0.019830 -0.031836 -0.598036 -0.028861 16 H -0.001317 -0.029859 -0.005415 -0.000248 0.001589 -0.001968 17 H 0.004524 0.034449 -0.000804 0.000054 -0.065051 -0.051644 18 H -0.002827 -0.047984 0.000896 -0.019006 -0.126069 0.019923 19 O 0.006278 0.086897 -0.002118 0.006126 -0.548207 0.163434 20 O 0.013235 -0.029962 -0.001816 -0.001444 -0.083323 0.009384 21 H 0.004996 0.013394 -0.001029 0.004125 -0.005562 0.003458 7 8 9 10 11 12 1 H -0.019992 0.000532 -0.010005 0.005257 0.001269 0.000362 2 C -0.055482 0.018751 -0.087180 0.014835 0.017093 0.002532 3 H 0.002706 -0.001516 -0.026160 -0.006080 0.002904 -0.000139 4 H -0.002284 0.002044 0.004865 0.001517 -0.000598 0.000170 5 C -0.090051 -0.063567 0.250168 0.018648 -0.024545 -0.003737 6 C 0.467251 0.510796 -0.333459 -0.046058 0.049936 0.003093 7 H 0.545656 -0.004255 -0.136817 -0.008336 0.009816 -0.001681 8 H -0.004255 0.476082 -0.096165 0.011235 -0.002766 -0.002705 9 C -0.136817 -0.096165 7.091439 0.209902 -0.196165 -0.065263 10 H -0.008336 0.011235 0.209902 0.549511 -0.082144 -0.001630 11 C 0.009816 -0.002766 -0.196165 -0.082144 5.909111 0.409198 12 H -0.001681 -0.002705 -0.065263 -0.001630 0.409198 0.345694 13 H 0.001972 -0.001255 0.020284 0.004873 0.325549 0.003878 14 H 0.000229 -0.001499 -0.033340 -0.016588 0.474458 0.010926 15 C -0.005420 -0.009929 -0.037728 0.006751 -0.002363 0.002267 16 H 0.000427 0.002690 0.014557 0.000561 -0.010662 -0.002036 17 H -0.004876 -0.012576 -0.000736 0.000731 0.000955 0.000506 18 H 0.003450 -0.002936 0.000671 -0.001122 0.004085 0.000192 19 O 0.037016 -0.028023 -0.003889 -0.001365 0.001962 -0.000772 20 O -0.036696 0.003127 -0.004308 -0.002733 0.000603 0.000344 21 H 0.000651 0.001816 0.001934 0.000507 -0.000194 -0.000024 13 14 15 16 17 18 1 H 0.000131 -0.000170 0.029154 -0.001317 0.004524 -0.002827 2 C -0.000456 0.001485 -0.008622 -0.029859 0.034449 -0.047984 3 H 0.000518 0.000492 -0.019830 -0.005415 -0.000804 0.000896 4 H -0.000241 -0.000144 -0.031836 -0.000248 0.000054 -0.019006 5 C 0.015415 -0.007486 -0.598036 0.001589 -0.065051 -0.126069 6 C -0.024396 0.003907 -0.028861 -0.001968 -0.051644 0.019923 7 H 0.001972 0.000229 -0.005420 0.000427 -0.004876 0.003450 8 H -0.001255 -0.001499 -0.009929 0.002690 -0.012576 -0.002936 9 C 0.020284 -0.033340 -0.037728 0.014557 -0.000736 0.000671 10 H 0.004873 -0.016588 0.006751 0.000561 0.000731 -0.001122 11 C 0.325549 0.474458 -0.002363 -0.010662 0.000955 0.004085 12 H 0.003878 0.010926 0.002267 -0.002036 0.000506 0.000192 13 H 0.354072 -0.010619 0.002073 -0.004648 0.000970 0.001472 14 H -0.010619 0.358192 -0.000847 0.000048 0.000018 0.000331 15 C 0.002073 -0.000847 6.645308 0.317483 0.415520 0.512796 16 H -0.004648 0.000048 0.317483 0.375105 -0.006678 -0.029492 17 H 0.000970 0.000018 0.415520 -0.006678 0.398761 -0.006831 18 H 0.001472 0.000331 0.512796 -0.029492 -0.006831 0.495565 19 O -0.000226 0.000507 0.017355 -0.003554 0.014977 0.019442 20 O -0.000140 0.000048 0.008493 0.003176 -0.007308 -0.002290 21 H 0.000022 -0.000008 0.001225 0.000250 -0.000297 -0.000783 19 20 21 1 H 0.006278 0.013235 0.004996 2 C 0.086897 -0.029962 0.013394 3 H -0.002118 -0.001816 -0.001029 4 H 0.006126 -0.001444 0.004125 5 C -0.548207 -0.083323 -0.005562 6 C 0.163434 0.009384 0.003458 7 H 0.037016 -0.036696 0.000651 8 H -0.028023 0.003127 0.001816 9 C -0.003889 -0.004308 0.001934 10 H -0.001365 -0.002733 0.000507 11 C 0.001962 0.000603 -0.000194 12 H -0.000772 0.000344 -0.000024 13 H -0.000226 -0.000140 0.000022 14 H 0.000507 0.000048 -0.000008 15 C 0.017355 0.008493 0.001225 16 H -0.003554 0.003176 0.000250 17 H 0.014977 -0.007308 -0.000297 18 H 0.019442 -0.002290 -0.000783 19 O 8.999546 -0.175868 0.018225 20 O -0.175868 8.449757 0.168463 21 H 0.018225 0.168463 0.645453 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001092 -0.000320 -0.000411 -0.000244 0.000678 -0.000093 2 C -0.000320 0.017536 0.001199 -0.002744 -0.003944 -0.007995 3 H -0.000411 0.001199 0.002728 -0.003698 -0.003157 -0.002663 4 H -0.000244 -0.002744 -0.003698 0.004705 0.003621 -0.001595 5 C 0.000678 -0.003944 -0.003157 0.003621 0.060523 0.044845 6 C -0.000093 -0.007995 -0.002663 -0.001595 0.044845 -0.067442 7 H -0.000325 -0.003650 -0.003385 0.001896 0.009900 0.021219 8 H 0.000413 0.002082 0.000666 -0.000375 -0.009060 0.013908 9 C -0.000311 0.011664 -0.003285 0.004218 -0.043447 -0.120670 10 H 0.000492 0.003215 0.002048 -0.000407 -0.009433 0.001302 11 C 0.000016 -0.000584 -0.000790 0.000256 -0.002793 0.035588 12 H 0.000006 -0.000337 -0.000276 0.000083 0.001529 0.006673 13 H -0.000047 0.000613 0.000204 -0.000023 -0.004370 0.000789 14 H 0.000013 -0.000458 -0.000201 -0.000016 0.002186 0.000816 15 C 0.000501 0.003602 0.003236 -0.002897 -0.020468 0.003033 16 H 0.000141 0.000268 0.000057 0.000228 -0.000825 -0.001015 17 H 0.000110 -0.000225 0.000402 -0.000502 -0.001451 -0.001622 18 H -0.000146 0.000348 -0.000858 0.001402 -0.000282 0.000303 19 O -0.000481 -0.001053 0.001221 -0.002352 -0.004705 -0.001863 20 O -0.000004 0.000331 0.000350 -0.000437 -0.002051 0.000049 21 H 0.000020 0.000098 -0.000008 0.000086 0.000944 -0.000365 7 8 9 10 11 12 1 H -0.000325 0.000413 -0.000311 0.000492 0.000016 0.000006 2 C -0.003650 0.002082 0.011664 0.003215 -0.000584 -0.000337 3 H -0.003385 0.000666 -0.003285 0.002048 -0.000790 -0.000276 4 H 0.001896 -0.000375 0.004218 -0.000407 0.000256 0.000083 5 C 0.009900 -0.009060 -0.043447 -0.009433 -0.002793 0.001529 6 C 0.021219 0.013908 -0.120670 0.001302 0.035588 0.006673 7 H 0.032327 0.002078 -0.011145 -0.001594 0.002076 0.000132 8 H 0.002078 0.010744 -0.044322 0.002717 0.006302 0.000628 9 C -0.011145 -0.044322 1.420545 -0.030830 -0.091096 -0.012194 10 H -0.001594 0.002717 -0.030830 -0.074723 0.000700 -0.000411 11 C 0.002076 0.006302 -0.091096 0.000700 -0.011058 0.019658 12 H 0.000132 0.000628 -0.012194 -0.000411 0.019658 0.031141 13 H -0.000393 0.000334 -0.005460 -0.000322 0.004384 -0.003332 14 H 0.000196 -0.000044 0.001555 -0.001530 0.004400 0.002080 15 C -0.001136 0.000636 -0.008325 0.000258 0.002008 -0.000453 16 H 0.000764 -0.000639 -0.002034 0.000626 0.002057 0.000277 17 H 0.000458 -0.000384 -0.003540 0.000127 0.000941 0.000058 18 H -0.000087 0.000009 0.002953 -0.000102 -0.000721 -0.000038 19 O -0.003138 0.000979 0.001889 0.000468 0.000166 -0.000072 20 O -0.002938 -0.000362 0.001072 -0.000035 -0.000333 -0.000041 21 H 0.000081 0.000017 0.000118 0.000000 -0.000016 -0.000002 13 14 15 16 17 18 1 H -0.000047 0.000013 0.000501 0.000141 0.000110 -0.000146 2 C 0.000613 -0.000458 0.003602 0.000268 -0.000225 0.000348 3 H 0.000204 -0.000201 0.003236 0.000057 0.000402 -0.000858 4 H -0.000023 -0.000016 -0.002897 0.000228 -0.000502 0.001402 5 C -0.004370 0.002186 -0.020468 -0.000825 -0.001451 -0.000282 6 C 0.000789 0.000816 0.003033 -0.001015 -0.001622 0.000303 7 H -0.000393 0.000196 -0.001136 0.000764 0.000458 -0.000087 8 H 0.000334 -0.000044 0.000636 -0.000639 -0.000384 0.000009 9 C -0.005460 0.001555 -0.008325 -0.002034 -0.003540 0.002953 10 H -0.000322 -0.001530 0.000258 0.000626 0.000127 -0.000102 11 C 0.004384 0.004400 0.002008 0.002057 0.000941 -0.000721 12 H -0.003332 0.002080 -0.000453 0.000277 0.000058 -0.000038 13 H 0.027731 -0.002007 0.002249 0.000247 -0.000125 -0.000030 14 H -0.002007 0.001870 -0.000589 -0.000035 -0.000009 -0.000042 15 C 0.002249 -0.000589 0.028328 -0.002171 -0.000654 -0.000377 16 H 0.000247 -0.000035 -0.002171 -0.004636 -0.000521 0.002108 17 H -0.000125 -0.000009 -0.000654 -0.000521 0.005032 -0.001208 18 H -0.000030 -0.000042 -0.000377 0.002108 -0.001208 -0.000247 19 O 0.000136 -0.000048 0.002604 -0.000188 0.000189 -0.001442 20 O -0.000005 0.000006 0.000291 -0.000032 -0.000042 0.000060 21 H 0.000005 -0.000001 0.000053 0.000033 0.000027 -0.000041 19 20 21 1 H -0.000481 -0.000004 0.000020 2 C -0.001053 0.000331 0.000098 3 H 0.001221 0.000350 -0.000008 4 H -0.002352 -0.000437 0.000086 5 C -0.004705 -0.002051 0.000944 6 C -0.001863 0.000049 -0.000365 7 H -0.003138 -0.002938 0.000081 8 H 0.000979 -0.000362 0.000017 9 C 0.001889 0.001072 0.000118 10 H 0.000468 -0.000035 0.000000 11 C 0.000166 -0.000333 -0.000016 12 H -0.000072 -0.000041 -0.000002 13 H 0.000136 -0.000005 0.000005 14 H -0.000048 0.000006 -0.000001 15 C 0.002604 0.000291 0.000053 16 H -0.000188 -0.000032 0.000033 17 H 0.000189 -0.000042 0.000027 18 H -0.001442 0.000060 -0.000041 19 O 0.012801 0.001241 -0.001381 20 O 0.001241 0.002951 0.000359 21 H -0.001381 0.000359 0.000180 Mulliken charges and spin densities: 1 2 1 H 0.304865 0.001100 2 C -1.384368 0.019646 3 H 0.289164 -0.006621 4 H 0.215423 0.001205 5 C 1.977429 0.018238 6 C -0.476388 -0.076797 7 H 0.296717 0.043336 8 H 0.200120 -0.013674 9 C -0.562605 1.067354 10 H 0.341727 -0.107433 11 C -0.887501 -0.028841 12 H 0.298823 0.045109 13 H 0.310753 0.020576 14 H 0.220060 0.008141 15 C -1.214954 0.009729 16 H 0.379990 -0.005295 17 H 0.285339 -0.002941 18 H 0.180518 0.001561 19 O -0.607744 0.004969 20 O -0.310742 0.000432 21 H 0.143375 0.000204 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.574917 0.015330 5 C 1.977429 0.018238 6 C 0.020449 -0.047135 9 C -0.220878 0.959922 11 C -0.057865 0.044986 15 C -0.369108 0.003055 19 O -0.607744 0.004969 20 O -0.167366 0.000636 Electronic spatial extent (au): = 1184.8610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3499 Y= 0.8744 Z= 1.4843 Tot= 1.7578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0388 YY= -52.3463 ZZ= -51.7002 XY= 0.4836 XZ= 4.2151 YZ= -0.8546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3230 YY= -1.9845 ZZ= -1.3385 XY= 0.4836 XZ= 4.2151 YZ= -0.8546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.2024 YYY= -0.4337 ZZZ= -3.3799 XYY= 5.2207 XXY= -2.2833 XXZ= 9.5211 XZZ= 1.6122 YZZ= -1.6643 YYZ= -0.6166 XYZ= -2.9460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.9208 YYYY= -324.5683 ZZZZ= -256.6073 XXXY= -25.7467 XXXZ= 13.5418 YYYX= -5.1772 YYYZ= 0.0238 ZZZX= -6.6549 ZZZY= -1.8354 XXYY= -222.0994 XXZZ= -210.3067 YYZZ= -96.5080 XXYZ= -2.8382 YYXZ= 4.1510 ZZXY= -3.1620 N-N= 4.125242667447D+02 E-N=-1.727643678323D+03 KE= 3.844599666194D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00016 0.72218 0.25769 0.24089 2 C(13) -0.00101 -1.13171 -0.40382 -0.37750 3 H(1) 0.00018 0.78458 0.27996 0.26171 4 H(1) -0.00010 -0.45384 -0.16194 -0.15139 5 C(13) 0.05523 62.09293 22.15630 20.71197 6 C(13) -0.02760 -31.03274 -11.07325 -10.35141 7 H(1) 0.01373 61.34925 21.89094 20.46391 8 H(1) 0.00238 10.63147 3.79357 3.54628 9 C(13) 0.02964 33.32501 11.89119 11.11603 10 H(1) -0.01366 -61.04337 -21.78179 -20.36188 11 C(13) -0.02830 -31.81953 -11.35400 -10.61385 12 H(1) 0.02672 119.41746 42.61112 39.83338 13 H(1) 0.01721 76.92368 27.44828 25.65898 14 H(1) 0.00155 6.93142 2.47330 2.31207 15 C(13) -0.00152 -1.70460 -0.60824 -0.56859 16 H(1) 0.00014 0.62298 0.22230 0.20780 17 H(1) 0.00034 1.50693 0.53771 0.50266 18 H(1) -0.00006 -0.28301 -0.10098 -0.09440 19 O(17) -0.00010 0.06097 0.02175 0.02034 20 O(17) 0.00108 -0.65667 -0.23432 -0.21904 21 H(1) 0.00019 0.83700 0.29866 0.27919 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004028 -0.003141 -0.000888 2 Atom 0.007169 -0.005747 -0.001422 3 Atom 0.004219 -0.003934 -0.000285 4 Atom 0.002499 -0.001111 -0.001387 5 Atom 0.021238 0.016959 -0.038196 6 Atom 0.006287 0.002782 -0.009069 7 Atom 0.010162 -0.003027 -0.007135 8 Atom -0.000188 -0.006697 0.006884 9 Atom -0.490203 1.016109 -0.525906 10 Atom -0.071010 0.000564 0.070446 11 Atom 0.001710 0.005770 -0.007480 12 Atom 0.004660 -0.007054 0.002394 13 Atom -0.001717 -0.003260 0.004976 14 Atom 0.014465 -0.005321 -0.009144 15 Atom 0.003488 0.000888 -0.004376 16 Atom -0.003601 0.009756 -0.006155 17 Atom -0.001016 -0.000496 0.001512 18 Atom 0.000534 0.001853 -0.002386 19 Atom 0.033614 -0.013758 -0.019856 20 Atom -0.000934 0.003649 -0.002715 21 Atom 0.002790 -0.001473 -0.001317 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000011 0.004072 -0.000207 2 Atom 0.001631 -0.000705 0.003854 3 Atom 0.005434 0.007208 0.005494 4 Atom 0.002697 0.001601 0.001277 5 Atom 0.055747 0.006810 0.008733 6 Atom -0.004168 -0.010304 0.001328 7 Atom -0.010912 -0.003368 0.001198 8 Atom -0.002454 -0.011843 0.002179 9 Atom 0.332281 0.043985 0.212115 10 Atom 0.017790 -0.007402 -0.007115 11 Atom -0.000175 0.012507 -0.000596 12 Atom 0.002788 0.012391 0.004339 13 Atom -0.006237 0.008089 -0.009442 14 Atom -0.005832 0.002199 -0.001123 15 Atom 0.002008 -0.007042 -0.001717 16 Atom 0.006700 -0.003201 -0.005772 17 Atom 0.002347 -0.002558 -0.004202 18 Atom 0.003028 -0.001210 -0.001310 19 Atom 0.019207 -0.000068 -0.001635 20 Atom 0.004230 -0.004020 -0.006971 21 Atom -0.000301 0.000224 -0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.782 -0.636 -0.594 -0.3619 0.6616 0.6568 1 H(1) Bbb -0.0030 -1.594 -0.569 -0.532 0.3330 0.7498 -0.5718 Bcc 0.0063 3.376 1.205 1.126 0.8707 -0.0118 0.4917 Baa -0.0082 -1.101 -0.393 -0.367 -0.1140 0.8587 -0.4997 2 C(13) Bbb 0.0008 0.111 0.040 0.037 -0.0322 0.4995 0.8657 Bcc 0.0074 0.990 0.353 0.330 0.9930 0.1148 -0.0292 Baa -0.0079 -4.218 -1.505 -1.407 -0.0369 0.8269 -0.5612 3 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 0.6955 -0.3820 -0.6086 Bcc 0.0130 6.925 2.471 2.310 0.7176 0.4128 0.5609 Baa -0.0027 -1.461 -0.521 -0.487 -0.2994 0.8447 -0.4437 4 H(1) Bbb -0.0019 -1.002 -0.358 -0.334 -0.4739 0.2720 0.8375 Bcc 0.0046 2.463 0.879 0.822 0.8281 0.4610 0.3189 Baa -0.0400 -5.366 -1.915 -1.790 0.2350 -0.3680 0.8996 5 C(13) Bbb -0.0359 -4.824 -1.721 -1.609 0.6570 -0.6219 -0.4261 Bcc 0.0759 10.190 3.636 3.399 0.7163 0.6912 0.0956 Baa -0.0143 -1.915 -0.683 -0.639 0.4545 0.0418 0.8898 6 C(13) Bbb 0.0010 0.137 0.049 0.046 0.3231 0.9232 -0.2084 Bcc 0.0132 1.777 0.634 0.593 0.8301 -0.3822 -0.4060 Baa -0.0094 -5.011 -1.788 -1.672 0.5029 0.8008 0.3252 7 H(1) Bbb -0.0074 -3.971 -1.417 -1.325 -0.0406 -0.3540 0.9344 Bcc 0.0168 8.982 3.205 2.996 0.8634 -0.4831 -0.1455 Baa -0.0092 -4.920 -1.756 -1.641 0.7874 0.3005 0.5383 8 H(1) Bbb -0.0069 -3.702 -1.321 -1.235 -0.1629 0.9436 -0.2884 Bcc 0.0162 8.622 3.077 2.876 -0.5946 0.1393 0.7919 Baa -0.5603 -75.191 -26.830 -25.081 0.9682 -0.2201 0.1192 9 C(13) Bbb -0.5544 -74.398 -26.547 -24.817 -0.1445 -0.1024 0.9842 Bcc 1.1148 149.589 53.377 49.898 0.2044 0.9701 0.1309 Baa -0.0754 -40.231 -14.356 -13.420 0.9737 -0.2244 0.0385 10 H(1) Bbb 0.0036 1.940 0.692 0.647 0.2180 0.9676 0.1272 Bcc 0.0718 38.291 13.663 12.773 -0.0658 -0.1155 0.9911 Baa -0.0162 -2.176 -0.776 -0.726 -0.5720 0.0177 0.8201 11 C(13) Bbb 0.0057 0.769 0.274 0.256 0.0940 0.9946 0.0441 Bcc 0.0105 1.408 0.502 0.470 0.8149 -0.1023 0.5705 Baa -0.0099 -5.264 -1.878 -1.756 -0.4621 -0.5788 0.6719 12 H(1) Bbb -0.0071 -3.810 -1.359 -1.271 -0.5231 0.7897 0.3205 Bcc 0.0170 9.073 3.238 3.027 0.7161 0.2034 0.6677 Baa -0.0097 -5.150 -1.838 -1.718 0.2554 0.8705 0.4206 13 H(1) Bbb -0.0071 -3.800 -1.356 -1.268 0.8376 0.0180 -0.5459 Bcc 0.0168 8.950 3.194 2.985 0.4828 -0.4918 0.7246 Baa -0.0095 -5.054 -1.803 -1.686 -0.0386 0.2100 0.9769 14 H(1) Bbb -0.0068 -3.635 -1.297 -1.213 0.2778 0.9414 -0.1914 Bcc 0.0163 8.689 3.101 2.898 0.9599 -0.2640 0.0947 Baa -0.0085 -1.145 -0.409 -0.382 0.4984 0.0515 0.8654 15 C(13) Bbb 0.0000 0.003 0.001 0.001 -0.3049 0.9449 0.1193 Bcc 0.0085 1.142 0.408 0.381 0.8116 0.3234 -0.4866 Baa -0.0085 -4.518 -1.612 -1.507 0.4057 0.1371 0.9037 16 H(1) Bbb -0.0061 -3.278 -1.170 -1.093 0.8334 -0.4616 -0.3041 Bcc 0.0146 7.796 2.782 2.600 0.3754 0.8764 -0.3015 Baa -0.0039 -2.059 -0.735 -0.687 -0.1730 0.8140 0.5546 17 H(1) Bbb -0.0026 -1.376 -0.491 -0.459 0.8902 -0.1118 0.4417 Bcc 0.0064 3.435 1.226 1.146 -0.4215 -0.5701 0.7052 Baa -0.0028 -1.518 -0.542 -0.506 0.2469 0.1093 0.9628 18 H(1) Bbb -0.0019 -1.009 -0.360 -0.337 0.7513 -0.6492 -0.1190 Bcc 0.0047 2.527 0.902 0.843 0.6121 0.7527 -0.2424 Baa -0.0218 1.575 0.562 0.526 -0.2559 0.7400 0.6220 19 O(17) Bbb -0.0187 1.350 0.482 0.450 0.2155 -0.5836 0.7830 Bcc 0.0404 -2.925 -1.044 -0.976 0.9424 0.3343 -0.0101 Baa -0.0075 0.540 0.193 0.180 0.2390 0.4490 0.8610 20 O(17) Bbb -0.0035 0.250 0.089 0.083 0.8670 -0.4979 0.0189 Bcc 0.0109 -0.790 -0.282 -0.264 0.4372 0.7420 -0.5083 Baa -0.0015 -0.797 -0.284 -0.266 0.0692 0.9975 0.0149 21 H(1) Bbb -0.0013 -0.709 -0.253 -0.237 -0.0551 -0.0111 0.9984 Bcc 0.0028 1.506 0.538 0.502 0.9961 -0.0699 0.0542 --------------------------------------------------------------------------------- 1\1\GINC-NODE373\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M005\\0,2\H,1.21672741 33,-0.2444727556,1.9605037214\C,0.8939970403,0.6468156262,1.4238379316 \H,0.0374632766,1.0665184698,1.9500090586\H,1.6989190594,1.3827113351, 1.4388368234\C,0.5128122689,0.3128306417,-0.0117613372\C,-0.5558244342 ,-0.8013681731,-0.0822090463\H,-0.1228384537,-1.6890466813,0.384972887 8\H,-0.7058641971,-1.0342112908,-1.1393785188\C,-1.8531688432,-0.45744 96797,0.5576533283\H,-1.9310525053,-0.4957069619,1.6360348727\C,-3.060 5564481,-0.1435970863,-0.2474750572\H,-3.4354299089,-1.0322610925,-0.7 723007739\H,-2.8433271111,0.5944266291,-1.0268794735\H,-3.8745050536,0 .2406096439,0.3656105771\C,0.0665187214,1.5576148861,-0.764354387\H,-0 .8262881889,1.9672827798,-0.2936587739\H,-0.1643367067,1.316891106,-1. 8016616763\H,0.8482846795,2.3163547066,-0.7479886926\O,1.6702752215,-0 .0940829398,-0.7616104486\O,2.2366696187,-1.2695655199,-0.1898210084\H ,3.0257735514,-0.9150716434,0.230576993\\Version=EM64L-G09RevD.01\Stat e=2-A\HF=-386.7953723\S2=0.754996\S2-1=0.\S2A=0.750019\RMSD=2.524e-09\ RMSF=2.558e-06\Dipole=-0.1191577,0.4061772,0.5469118\Quadrupole=2.5337 064,-1.6470925,-0.8866139,0.492208,3.0473898,-0.7079802\PG=C01 [X(C6H1 3O2)]\\@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 7 days 5 hours 49 minutes 21.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 10:13:48 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-15-p05-avtz.chk" ---- M005 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.2167274133,-0.2444727556,1.9605037214 C,0,0.8939970403,0.6468156262,1.4238379316 H,0,0.0374632766,1.0665184698,1.9500090586 H,0,1.6989190594,1.3827113351,1.4388368234 C,0,0.5128122689,0.3128306417,-0.0117613372 C,0,-0.5558244342,-0.8013681731,-0.0822090463 H,0,-0.1228384537,-1.6890466813,0.3849728878 H,0,-0.7058641971,-1.0342112908,-1.1393785188 C,0,-1.8531688432,-0.4574496797,0.5576533283 H,0,-1.9310525053,-0.4957069619,1.6360348727 C,0,-3.0605564481,-0.1435970863,-0.2474750572 H,0,-3.4354299089,-1.0322610925,-0.7723007739 H,0,-2.8433271111,0.5944266291,-1.0268794735 H,0,-3.8745050536,0.2406096439,0.3656105771 C,0,0.0665187214,1.5576148861,-0.764354387 H,0,-0.8262881889,1.9672827798,-0.2936587739 H,0,-0.1643367067,1.316891106,-1.8016616763 H,0,0.8482846795,2.3163547066,-0.7479886926 O,0,1.6702752215,-0.0940829398,-0.7616104486 O,0,2.2366696187,-1.2695655199,-0.1898210084 H,0,3.0257735514,-0.9150716434,0.230576993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5224 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5454 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5215 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4379 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4869 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4848 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.098 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4246 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0734 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0644 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.0545 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2807 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.0672 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2277 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.9796 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.1238 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.6268 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.374 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.1971 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.104 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9916 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0159 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.6427 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.154 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.4688 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.2293 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.9199 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 121.6726 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.3043 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4525 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5352 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 112.1529 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.8404 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.4236 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.129 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.534 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.6273 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.5992 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.7121 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6454 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6731 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.135 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3911 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.9462 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.7953 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -67.1135 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.6931 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.5654 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.2472 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.9335 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.808 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 53.8738 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.7316 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -175.3162 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 62.1206 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 174.1479 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 59.5633 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -62.9999 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 62.1421 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -52.4425 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -175.0057 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.549 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 177.6313 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 57.1706 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 63.0479 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -56.7719 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -177.2325 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.4754 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.6556 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.8051 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.5745 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -62.1031 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 179.9043 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -77.5292 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 106.1904 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 43.4288 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -132.8515 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 161.6622 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -14.6182 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 68.7542 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -49.303 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -170.7583 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -107.5122 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 134.4305 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 12.9753 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -106.4214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.216727 -0.244473 1.960504 2 6 0 0.893997 0.646816 1.423838 3 1 0 0.037463 1.066518 1.950009 4 1 0 1.698919 1.382711 1.438837 5 6 0 0.512812 0.312831 -0.011761 6 6 0 -0.555824 -0.801368 -0.082209 7 1 0 -0.122838 -1.689047 0.384973 8 1 0 -0.705864 -1.034211 -1.139379 9 6 0 -1.853169 -0.457450 0.557653 10 1 0 -1.931053 -0.495707 1.636035 11 6 0 -3.060556 -0.143597 -0.247475 12 1 0 -3.435430 -1.032261 -0.772301 13 1 0 -2.843327 0.594427 -1.026879 14 1 0 -3.874505 0.240610 0.365611 15 6 0 0.066519 1.557615 -0.764354 16 1 0 -0.826288 1.967283 -0.293659 17 1 0 -0.164337 1.316891 -1.801662 18 1 0 0.848285 2.316355 -0.747989 19 8 0 1.670275 -0.094083 -0.761610 20 8 0 2.236670 -1.269566 -0.189821 21 1 0 3.025774 -0.915072 0.230577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089293 0.000000 3 H 1.763370 1.089338 0.000000 4 H 1.775492 1.090719 1.766836 0.000000 5 C 2.167006 1.522430 2.154657 2.157714 0.000000 6 C 2.761295 2.543108 2.823278 3.488216 1.545440 7 H 2.522603 2.751263 3.173039 3.723591 2.137513 8 H 3.732200 3.457671 3.809188 4.274540 2.138040 9 C 3.381954 3.084898 2.799218 4.096340 2.552534 10 H 3.174416 3.054716 2.532624 4.091948 3.056377 11 C 4.814614 4.365379 3.986357 5.275023 3.610104 12 H 5.452651 5.136756 4.886393 6.089562 4.239848 13 H 5.110015 4.469491 4.169375 5.228112 3.517589 14 H 5.357204 4.901373 4.300691 5.789583 4.404109 15 C 3.463431 2.510470 2.758585 2.747612 1.521533 16 H 3.761253 2.766371 2.567389 3.117681 2.147060 17 H 4.301056 3.460191 3.765427 3.738567 2.161113 18 H 3.745600 2.739759 3.081998 2.525366 2.160713 19 O 2.763734 2.434692 3.371343 2.650228 1.437906 20 O 2.591330 2.842390 3.856510 3.158524 2.346778 21 H 2.591331 2.899627 3.976574 2.915517 2.807391 6 7 8 9 10 6 C 0.000000 7 H 1.092570 0.000000 8 H 1.092856 1.758515 0.000000 9 C 1.486878 2.130890 2.128116 0.000000 10 H 2.221946 2.501770 3.081232 1.081867 0.000000 11 C 2.594929 3.379141 2.670817 1.484763 2.224268 12 H 2.970129 3.569862 2.754138 2.145399 2.889831 13 H 2.841358 3.822125 2.689585 2.144202 3.018567 14 H 3.507122 4.218880 3.732351 2.147083 2.435805 15 C 2.533266 3.449293 2.730345 3.081135 3.737418 16 H 2.789855 3.784723 3.120691 2.767407 3.318213 17 H 2.756230 3.717359 2.501910 3.401001 4.269023 18 H 3.483530 4.274333 3.714143 4.086140 4.616923 19 O 2.432562 2.659665 2.583135 3.779835 4.345062 20 O 2.833516 2.464474 3.100896 4.236157 4.615465 21 H 3.597028 3.246018 3.976945 4.911260 5.169265 11 12 13 14 15 11 C 0.000000 12 H 1.098042 0.000000 13 H 1.095143 1.749717 0.000000 14 H 1.089037 1.762904 1.768486 0.000000 15 C 3.597205 4.355590 3.076338 4.306157 0.000000 16 H 3.074069 4.004246 2.547703 3.564781 1.089260 17 H 3.596750 4.156699 2.880839 4.429537 1.089609 18 H 4.645526 5.437281 4.082991 5.277648 1.089547 19 O 4.758945 5.191196 4.573513 5.668089 2.302205 20 O 5.415878 5.706865 5.475537 6.319461 3.610068 21 H 6.153627 6.539621 6.189194 6.997691 3.982619 16 17 18 19 20 16 H 0.000000 17 H 1.770667 0.000000 18 H 1.769876 1.770468 0.000000 19 O 3.271244 2.537391 2.546775 0.000000 20 O 4.457542 3.879771 3.885613 1.424607 0.000000 21 H 4.839542 4.391862 4.017607 1.869715 0.961814 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.218324 -0.376300 1.937847 2 6 0 0.858722 0.549645 1.490776 3 1 0 -0.016185 0.877783 2.050705 4 1 0 1.631230 1.313939 1.584332 5 6 0 0.495313 0.344992 0.026589 6 6 0 -0.524283 -0.801043 -0.161597 7 1 0 -0.054535 -1.711757 0.217407 8 1 0 -0.661917 -0.933162 -1.237672 9 6 0 -1.836577 -0.578372 0.501057 10 1 0 -1.915046 -0.727568 1.569710 11 6 0 -3.054619 -0.237244 -0.276455 12 1 0 -3.389821 -1.084109 -0.889770 13 1 0 -2.867654 0.583603 -0.976879 14 1 0 -3.885639 0.048728 0.366683 15 6 0 -0.002473 1.638675 -0.600831 16 1 0 -0.913069 1.960842 -0.097333 17 1 0 -0.220551 1.493295 -1.658448 18 1 0 0.745916 2.424556 -0.503783 19 8 0 1.670798 0.064746 -0.752687 20 8 0 2.285980 -1.136852 -0.297475 21 1 0 3.058216 -0.792918 0.161270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2271900 1.2181283 1.1449940 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5379305994 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5242667447 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p05-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795372289 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.10535375D+03 **** Warning!!: The largest beta MO coefficient is 0.11097880D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.65D+01 1.23D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 6.98D+00 2.06D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.60D-01 6.74D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 6.64D-03 9.67D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 7.85D-05 8.93D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 7.37D-07 8.93D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 7.00D-09 7.39D-06. 41 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 5.67D-11 4.64D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.71D-13 4.19D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 5.18D-15 4.84D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 3.07D-15 3.34D-09. 1 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 7.04D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 492 with 66 vectors. Isotropic polarizability for W= 0.000000 85.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30583 -19.30543 -10.34889 -10.29035 -10.27861 Alpha occ. eigenvalues -- -10.27820 -10.27651 -10.27542 -1.23038 -1.01931 Alpha occ. eigenvalues -- -0.90500 -0.85737 -0.79565 -0.79061 -0.68993 Alpha occ. eigenvalues -- -0.65328 -0.60722 -0.57302 -0.55694 -0.54272 Alpha occ. eigenvalues -- -0.53158 -0.50210 -0.49829 -0.47776 -0.47287 Alpha occ. eigenvalues -- -0.46365 -0.44323 -0.43881 -0.43023 -0.41396 Alpha occ. eigenvalues -- -0.38417 -0.35457 -0.26303 Alpha virt. eigenvalues -- 0.02880 0.03400 0.03762 0.04041 0.05045 Alpha virt. eigenvalues -- 0.05393 0.05563 0.06101 0.06162 0.07583 Alpha virt. eigenvalues -- 0.07683 0.08317 0.08616 0.10126 0.10495 Alpha virt. eigenvalues -- 0.11421 0.11491 0.11949 0.12249 0.12574 Alpha virt. eigenvalues -- 0.12982 0.13645 0.14093 0.14359 0.14396 Alpha virt. eigenvalues -- 0.14923 0.15078 0.15711 0.15773 0.16371 Alpha virt. eigenvalues -- 0.17287 0.17601 0.17907 0.18706 0.18926 Alpha virt. eigenvalues -- 0.19656 0.20710 0.21296 0.22118 0.22669 Alpha virt. eigenvalues -- 0.22902 0.23268 0.23425 0.23996 0.24745 Alpha virt. eigenvalues -- 0.25974 0.26319 0.26518 0.27337 0.27804 Alpha virt. eigenvalues -- 0.28044 0.28826 0.29282 0.29458 0.30036 Alpha virt. eigenvalues -- 0.30658 0.30872 0.31326 0.32216 0.32486 Alpha virt. eigenvalues -- 0.32774 0.33419 0.33724 0.34307 0.34764 Alpha virt. eigenvalues -- 0.35439 0.35895 0.36045 0.36560 0.37107 Alpha virt. eigenvalues -- 0.37898 0.38297 0.38609 0.38845 0.39199 Alpha virt. eigenvalues -- 0.39760 0.40703 0.40929 0.41041 0.41348 Alpha virt. eigenvalues -- 0.41560 0.42121 0.42715 0.42975 0.43450 Alpha virt. eigenvalues -- 0.43787 0.44156 0.44459 0.45180 0.45669 Alpha virt. eigenvalues -- 0.46266 0.46735 0.47240 0.47759 0.48108 Alpha virt. eigenvalues -- 0.48541 0.49022 0.49995 0.50704 0.50744 Alpha virt. eigenvalues -- 0.51746 0.51945 0.52181 0.52685 0.53008 Alpha virt. eigenvalues -- 0.53863 0.54053 0.54517 0.54998 0.55989 Alpha virt. eigenvalues -- 0.56204 0.56621 0.57012 0.57669 0.58506 Alpha virt. eigenvalues -- 0.59115 0.59622 0.60116 0.61284 0.61623 Alpha virt. eigenvalues -- 0.62321 0.62465 0.63108 0.63461 0.64127 Alpha virt. eigenvalues -- 0.65451 0.65958 0.66375 0.66851 0.67812 Alpha virt. eigenvalues -- 0.68104 0.69382 0.70056 0.71122 0.71815 Alpha virt. eigenvalues -- 0.72206 0.72908 0.73924 0.74412 0.75775 Alpha virt. eigenvalues -- 0.76497 0.77155 0.77977 0.78118 0.78754 Alpha virt. eigenvalues -- 0.79292 0.79819 0.80983 0.81305 0.81515 Alpha virt. eigenvalues -- 0.82352 0.82780 0.83244 0.83783 0.84523 Alpha virt. eigenvalues -- 0.84947 0.85354 0.86548 0.86686 0.87110 Alpha virt. eigenvalues -- 0.87407 0.88847 0.89701 0.90676 0.91151 Alpha virt. eigenvalues -- 0.91366 0.92135 0.92565 0.92758 0.93157 Alpha virt. eigenvalues -- 0.93502 0.94368 0.94932 0.95769 0.96212 Alpha virt. eigenvalues -- 0.96726 0.97014 0.97510 0.98315 0.98858 Alpha virt. eigenvalues -- 0.99096 1.00528 1.01448 1.02179 1.03272 Alpha virt. eigenvalues -- 1.03604 1.04170 1.04726 1.04806 1.05667 Alpha virt. eigenvalues -- 1.06352 1.07351 1.07381 1.08058 1.08921 Alpha virt. eigenvalues -- 1.09653 1.10352 1.11313 1.11717 1.12209 Alpha virt. eigenvalues -- 1.12654 1.13437 1.14060 1.14842 1.15568 Alpha virt. eigenvalues -- 1.16690 1.17724 1.18200 1.18576 1.19811 Alpha virt. eigenvalues -- 1.20693 1.21467 1.22166 1.22360 1.23245 Alpha virt. eigenvalues -- 1.23674 1.24139 1.24592 1.25409 1.26066 Alpha virt. eigenvalues -- 1.26668 1.27465 1.28416 1.29015 1.29757 Alpha virt. eigenvalues -- 1.30485 1.31106 1.31968 1.33869 1.34187 Alpha virt. eigenvalues -- 1.34654 1.35528 1.35995 1.37535 1.38339 Alpha virt. eigenvalues -- 1.38650 1.39294 1.40040 1.41251 1.41722 Alpha virt. eigenvalues -- 1.42275 1.42696 1.43709 1.44623 1.45289 Alpha virt. eigenvalues -- 1.45549 1.47564 1.48052 1.49455 1.49726 Alpha virt. eigenvalues -- 1.50153 1.50476 1.51700 1.52461 1.53642 Alpha virt. eigenvalues -- 1.54079 1.54851 1.55198 1.56196 1.56603 Alpha virt. eigenvalues -- 1.57175 1.57811 1.58871 1.59496 1.60123 Alpha virt. eigenvalues -- 1.60912 1.61488 1.62370 1.63195 1.63676 Alpha virt. eigenvalues -- 1.64259 1.65138 1.65340 1.66106 1.67123 Alpha virt. eigenvalues -- 1.67753 1.68417 1.69425 1.69890 1.70286 Alpha virt. eigenvalues -- 1.70775 1.71616 1.71784 1.72858 1.74342 Alpha virt. eigenvalues -- 1.75056 1.76259 1.77392 1.78100 1.78452 Alpha virt. eigenvalues -- 1.79101 1.79707 1.80563 1.80955 1.82397 Alpha virt. eigenvalues -- 1.82790 1.84147 1.85768 1.86361 1.87278 Alpha virt. eigenvalues -- 1.87841 1.88379 1.88967 1.90079 1.90891 Alpha virt. eigenvalues -- 1.91625 1.92422 1.93735 1.94138 1.95453 Alpha virt. eigenvalues -- 1.96084 1.96573 1.97544 1.98545 1.99257 Alpha virt. eigenvalues -- 2.00090 2.01346 2.02868 2.04700 2.04741 Alpha virt. eigenvalues -- 2.05567 2.07044 2.07240 2.07932 2.08495 Alpha virt. eigenvalues -- 2.10008 2.11720 2.13109 2.13798 2.14158 Alpha virt. eigenvalues -- 2.15488 2.16700 2.17050 2.18754 2.19404 Alpha virt. eigenvalues -- 2.19891 2.20775 2.20859 2.23434 2.24064 Alpha virt. eigenvalues -- 2.25718 2.26351 2.26880 2.28219 2.29462 Alpha virt. eigenvalues -- 2.30759 2.31224 2.33455 2.34549 2.35265 Alpha virt. eigenvalues -- 2.37585 2.37910 2.39174 2.40750 2.41267 Alpha virt. eigenvalues -- 2.42710 2.44326 2.46799 2.48330 2.50600 Alpha virt. eigenvalues -- 2.52016 2.54309 2.56024 2.56543 2.59852 Alpha virt. eigenvalues -- 2.61205 2.63757 2.65313 2.66207 2.71836 Alpha virt. eigenvalues -- 2.72164 2.75199 2.76471 2.77652 2.80514 Alpha virt. eigenvalues -- 2.82142 2.83868 2.86285 2.90020 2.93330 Alpha virt. eigenvalues -- 2.95784 3.00737 3.02336 3.04465 3.07411 Alpha virt. eigenvalues -- 3.08236 3.11038 3.12370 3.17433 3.18055 Alpha virt. eigenvalues -- 3.18699 3.19682 3.22251 3.23804 3.25733 Alpha virt. eigenvalues -- 3.28083 3.28999 3.31228 3.31761 3.33359 Alpha virt. eigenvalues -- 3.35281 3.35689 3.36972 3.37122 3.40933 Alpha virt. eigenvalues -- 3.42147 3.43295 3.44088 3.44845 3.45200 Alpha virt. eigenvalues -- 3.47620 3.47987 3.49107 3.50333 3.51270 Alpha virt. eigenvalues -- 3.53559 3.53961 3.54139 3.55840 3.56522 Alpha virt. eigenvalues -- 3.58036 3.59341 3.61010 3.61360 3.61584 Alpha virt. eigenvalues -- 3.62396 3.64286 3.65680 3.67167 3.67778 Alpha virt. eigenvalues -- 3.68646 3.69405 3.69899 3.72066 3.72289 Alpha virt. eigenvalues -- 3.73202 3.74146 3.76747 3.77534 3.78136 Alpha virt. eigenvalues -- 3.79058 3.80079 3.80989 3.82012 3.82646 Alpha virt. eigenvalues -- 3.84517 3.85448 3.85699 3.87319 3.88501 Alpha virt. eigenvalues -- 3.90929 3.92061 3.92649 3.92859 3.95954 Alpha virt. eigenvalues -- 3.96459 3.97052 3.97501 3.99040 4.00260 Alpha virt. eigenvalues -- 4.00497 4.01203 4.02546 4.03993 4.07186 Alpha virt. eigenvalues -- 4.08077 4.09221 4.10167 4.11719 4.12246 Alpha virt. eigenvalues -- 4.13530 4.13804 4.15034 4.19336 4.20249 Alpha virt. eigenvalues -- 4.20527 4.21618 4.23065 4.23727 4.24587 Alpha virt. eigenvalues -- 4.25663 4.26651 4.27226 4.29536 4.30440 Alpha virt. eigenvalues -- 4.33343 4.34967 4.35344 4.38666 4.38990 Alpha virt. eigenvalues -- 4.40852 4.43306 4.44824 4.45464 4.46350 Alpha virt. eigenvalues -- 4.48072 4.48735 4.50988 4.52472 4.54128 Alpha virt. eigenvalues -- 4.55459 4.56928 4.58582 4.59223 4.61256 Alpha virt. eigenvalues -- 4.61424 4.62804 4.65324 4.65601 4.66605 Alpha virt. eigenvalues -- 4.67766 4.69937 4.70545 4.71302 4.72446 Alpha virt. eigenvalues -- 4.72870 4.74922 4.76077 4.78991 4.81464 Alpha virt. eigenvalues -- 4.82118 4.84602 4.85647 4.86151 4.87664 Alpha virt. eigenvalues -- 4.90892 4.92300 4.93647 4.94424 4.97189 Alpha virt. eigenvalues -- 4.98531 4.99780 5.01907 5.02985 5.03387 Alpha virt. eigenvalues -- 5.04196 5.05840 5.07751 5.09822 5.10270 Alpha virt. eigenvalues -- 5.11610 5.12746 5.14622 5.15894 5.17147 Alpha virt. eigenvalues -- 5.18921 5.19976 5.21162 5.23517 5.23917 Alpha virt. eigenvalues -- 5.26839 5.28352 5.28588 5.29587 5.31307 Alpha virt. eigenvalues -- 5.33563 5.34350 5.34989 5.36783 5.38971 Alpha virt. eigenvalues -- 5.42037 5.43199 5.44733 5.45752 5.48431 Alpha virt. eigenvalues -- 5.49791 5.51697 5.54134 5.55788 5.58498 Alpha virt. eigenvalues -- 5.58866 5.63248 5.67629 5.69110 5.71190 Alpha virt. eigenvalues -- 5.73282 5.82522 5.85002 5.85703 5.88804 Alpha virt. eigenvalues -- 5.89183 5.91854 5.93915 5.94994 5.95908 Alpha virt. eigenvalues -- 5.99955 6.02364 6.03246 6.09102 6.10741 Alpha virt. eigenvalues -- 6.12547 6.14532 6.21396 6.33553 6.36360 Alpha virt. eigenvalues -- 6.38005 6.41565 6.47931 6.53379 6.53868 Alpha virt. eigenvalues -- 6.57303 6.62413 6.65637 6.69905 6.70770 Alpha virt. eigenvalues -- 6.72124 6.74999 6.78249 6.79347 6.85719 Alpha virt. eigenvalues -- 6.94891 6.96464 6.99394 7.02033 7.05484 Alpha virt. eigenvalues -- 7.13455 7.15717 7.22891 7.32419 7.41122 Alpha virt. eigenvalues -- 7.52850 7.65146 7.78660 7.86641 8.27330 Alpha virt. eigenvalues -- 8.42953 15.38874 15.67968 16.40318 17.19763 Alpha virt. eigenvalues -- 17.40466 18.04459 18.70937 19.75109 Beta occ. eigenvalues -- -19.30569 -19.30537 -10.34770 -10.27952 -10.27922 Beta occ. eigenvalues -- -10.27892 -10.27648 -10.27539 -1.23009 -1.01856 Beta occ. eigenvalues -- -0.89473 -0.84766 -0.79504 -0.78849 -0.67644 Beta occ. eigenvalues -- -0.64354 -0.60334 -0.56936 -0.55489 -0.53894 Beta occ. eigenvalues -- -0.52762 -0.49920 -0.48620 -0.47618 -0.46877 Beta occ. eigenvalues -- -0.46294 -0.43947 -0.43550 -0.42564 -0.41173 Beta occ. eigenvalues -- -0.38017 -0.35189 Beta virt. eigenvalues -- 0.02354 0.03050 0.03615 0.03986 0.04288 Beta virt. eigenvalues -- 0.05287 0.05669 0.05802 0.06263 0.06459 Beta virt. eigenvalues -- 0.07897 0.07947 0.08530 0.08818 0.10185 Beta virt. eigenvalues -- 0.10643 0.11600 0.11616 0.12089 0.12407 Beta virt. eigenvalues -- 0.12793 0.13242 0.13806 0.14358 0.14476 Beta virt. eigenvalues -- 0.14666 0.15175 0.15249 0.15838 0.16062 Beta virt. eigenvalues -- 0.16587 0.17405 0.17793 0.18164 0.18823 Beta virt. eigenvalues -- 0.19035 0.19983 0.20844 0.21407 0.22262 Beta virt. eigenvalues -- 0.22927 0.23097 0.23418 0.23484 0.24336 Beta virt. eigenvalues -- 0.24964 0.26136 0.26493 0.26732 0.27587 Beta virt. eigenvalues -- 0.27895 0.28173 0.28983 0.29399 0.29667 Beta virt. eigenvalues -- 0.30294 0.30847 0.31010 0.31489 0.32520 Beta virt. eigenvalues -- 0.32685 0.33231 0.33559 0.33821 0.34487 Beta virt. eigenvalues -- 0.35015 0.35692 0.36004 0.36269 0.36624 Beta virt. eigenvalues -- 0.37324 0.38062 0.38487 0.38705 0.38919 Beta virt. eigenvalues -- 0.39314 0.40030 0.40757 0.41026 0.41120 Beta virt. eigenvalues -- 0.41658 0.41907 0.42277 0.43134 0.43243 Beta virt. eigenvalues -- 0.43538 0.43922 0.44252 0.44688 0.45313 Beta virt. eigenvalues -- 0.45835 0.46261 0.46885 0.47371 0.48054 Beta virt. eigenvalues -- 0.48226 0.48578 0.49054 0.50151 0.50760 Beta virt. eigenvalues -- 0.51042 0.51860 0.51919 0.52440 0.52763 Beta virt. eigenvalues -- 0.53138 0.54066 0.54168 0.54636 0.55054 Beta virt. eigenvalues -- 0.56162 0.56304 0.56673 0.57125 0.57730 Beta virt. eigenvalues -- 0.58691 0.59251 0.59805 0.60197 0.61454 Beta virt. eigenvalues -- 0.61726 0.62386 0.62568 0.63223 0.63516 Beta virt. eigenvalues -- 0.64122 0.65571 0.65934 0.66399 0.67060 Beta virt. eigenvalues -- 0.67865 0.68155 0.69483 0.70123 0.71322 Beta virt. eigenvalues -- 0.71914 0.72268 0.73137 0.74173 0.74473 Beta virt. eigenvalues -- 0.75854 0.76494 0.77374 0.78151 0.78275 Beta virt. eigenvalues -- 0.78890 0.79338 0.79868 0.81051 0.81289 Beta virt. eigenvalues -- 0.81701 0.82416 0.82785 0.83263 0.83792 Beta virt. eigenvalues -- 0.84627 0.85053 0.85508 0.86647 0.86787 Beta virt. eigenvalues -- 0.87199 0.87552 0.88901 0.89739 0.90741 Beta virt. eigenvalues -- 0.91247 0.91409 0.92212 0.92603 0.92828 Beta virt. eigenvalues -- 0.93267 0.93496 0.94400 0.95032 0.95946 Beta virt. eigenvalues -- 0.96426 0.96780 0.97193 0.97582 0.98420 Beta virt. eigenvalues -- 0.98957 0.99202 1.00612 1.01459 1.02254 Beta virt. eigenvalues -- 1.03306 1.03721 1.04236 1.04797 1.04861 Beta virt. eigenvalues -- 1.05712 1.06432 1.07398 1.07514 1.08156 Beta virt. eigenvalues -- 1.09045 1.09647 1.10414 1.11412 1.11770 Beta virt. eigenvalues -- 1.12288 1.12761 1.13495 1.13976 1.14891 Beta virt. eigenvalues -- 1.15751 1.16774 1.17876 1.18275 1.18608 Beta virt. eigenvalues -- 1.19856 1.20721 1.21507 1.22257 1.22488 Beta virt. eigenvalues -- 1.23264 1.23709 1.24170 1.24634 1.25494 Beta virt. eigenvalues -- 1.26083 1.26684 1.27530 1.28449 1.29031 Beta virt. eigenvalues -- 1.29828 1.30556 1.31175 1.32001 1.33945 Beta virt. eigenvalues -- 1.34517 1.34691 1.35532 1.36078 1.37632 Beta virt. eigenvalues -- 1.38365 1.38719 1.39305 1.40082 1.41421 Beta virt. eigenvalues -- 1.41811 1.42329 1.42892 1.43762 1.44913 Beta virt. eigenvalues -- 1.45262 1.45679 1.47594 1.48173 1.49575 Beta virt. eigenvalues -- 1.49825 1.50296 1.50532 1.51746 1.52653 Beta virt. eigenvalues -- 1.53706 1.54226 1.54904 1.55326 1.56394 Beta virt. eigenvalues -- 1.56968 1.57223 1.57915 1.58935 1.59687 Beta virt. eigenvalues -- 1.60228 1.60989 1.61615 1.62463 1.63371 Beta virt. eigenvalues -- 1.63739 1.64411 1.65300 1.65443 1.66213 Beta virt. eigenvalues -- 1.67223 1.67836 1.68540 1.69546 1.70047 Beta virt. eigenvalues -- 1.70445 1.70905 1.71674 1.71940 1.72899 Beta virt. eigenvalues -- 1.74499 1.75125 1.76537 1.77602 1.78199 Beta virt. eigenvalues -- 1.78633 1.79166 1.79833 1.80783 1.81043 Beta virt. eigenvalues -- 1.82564 1.82998 1.84467 1.85826 1.86713 Beta virt. eigenvalues -- 1.87361 1.87913 1.88680 1.89067 1.90233 Beta virt. eigenvalues -- 1.91003 1.92051 1.92535 1.93912 1.94324 Beta virt. eigenvalues -- 1.95674 1.96379 1.96745 1.97728 1.98593 Beta virt. eigenvalues -- 1.99348 2.00149 2.01602 2.03073 2.04793 Beta virt. eigenvalues -- 2.05017 2.05735 2.07140 2.07292 2.08083 Beta virt. eigenvalues -- 2.08739 2.10138 2.11863 2.13226 2.13960 Beta virt. eigenvalues -- 2.14317 2.15584 2.16910 2.17206 2.18950 Beta virt. eigenvalues -- 2.19409 2.20154 2.20818 2.20996 2.23737 Beta virt. eigenvalues -- 2.24302 2.25890 2.26560 2.26991 2.28484 Beta virt. eigenvalues -- 2.29534 2.30848 2.31376 2.33575 2.34729 Beta virt. eigenvalues -- 2.35427 2.37695 2.37996 2.39373 2.40920 Beta virt. eigenvalues -- 2.41413 2.42820 2.44504 2.46998 2.48624 Beta virt. eigenvalues -- 2.50717 2.52183 2.54437 2.56092 2.56778 Beta virt. eigenvalues -- 2.59973 2.61299 2.63927 2.65710 2.66458 Beta virt. eigenvalues -- 2.72016 2.72303 2.75372 2.76725 2.77954 Beta virt. eigenvalues -- 2.80711 2.82218 2.83913 2.86567 2.90156 Beta virt. eigenvalues -- 2.93762 2.95891 3.00890 3.02564 3.04624 Beta virt. eigenvalues -- 3.08061 3.08550 3.11688 3.13144 3.18165 Beta virt. eigenvalues -- 3.18459 3.19193 3.20441 3.23144 3.24699 Beta virt. eigenvalues -- 3.26198 3.28970 3.29620 3.31567 3.32358 Beta virt. eigenvalues -- 3.33733 3.35601 3.36097 3.37456 3.37637 Beta virt. eigenvalues -- 3.41526 3.42414 3.43891 3.44456 3.45135 Beta virt. eigenvalues -- 3.45622 3.47884 3.48405 3.49306 3.50577 Beta virt. eigenvalues -- 3.52205 3.53863 3.54415 3.54620 3.56054 Beta virt. eigenvalues -- 3.56760 3.58957 3.59447 3.61409 3.61491 Beta virt. eigenvalues -- 3.61993 3.62780 3.64745 3.66015 3.67896 Beta virt. eigenvalues -- 3.68447 3.68831 3.69578 3.70242 3.72505 Beta virt. eigenvalues -- 3.72828 3.73766 3.74512 3.77127 3.78046 Beta virt. eigenvalues -- 3.78422 3.79237 3.80430 3.81427 3.82256 Beta virt. eigenvalues -- 3.83431 3.85050 3.85596 3.86091 3.88063 Beta virt. eigenvalues -- 3.89003 3.91235 3.92649 3.92994 3.93065 Beta virt. eigenvalues -- 3.96253 3.96669 3.97263 3.97783 3.99599 Beta virt. eigenvalues -- 4.00490 4.00879 4.01748 4.03082 4.04321 Beta virt. eigenvalues -- 4.07400 4.08634 4.09490 4.10467 4.11890 Beta virt. eigenvalues -- 4.12630 4.13886 4.14535 4.15234 4.19522 Beta virt. eigenvalues -- 4.20510 4.21083 4.21820 4.23319 4.24098 Beta virt. eigenvalues -- 4.24888 4.25960 4.27102 4.27495 4.29676 Beta virt. eigenvalues -- 4.30716 4.33544 4.35424 4.35544 4.39330 Beta virt. eigenvalues -- 4.39408 4.41118 4.43545 4.44928 4.45847 Beta virt. eigenvalues -- 4.46644 4.48290 4.49201 4.51259 4.52711 Beta virt. eigenvalues -- 4.54315 4.55849 4.57410 4.58956 4.59582 Beta virt. eigenvalues -- 4.61368 4.61611 4.62911 4.65505 4.65781 Beta virt. eigenvalues -- 4.66850 4.68044 4.70068 4.70947 4.71411 Beta virt. eigenvalues -- 4.72841 4.73094 4.75222 4.76279 4.79159 Beta virt. eigenvalues -- 4.81677 4.82256 4.84890 4.85807 4.86364 Beta virt. eigenvalues -- 4.87930 4.91026 4.92659 4.94156 4.94583 Beta virt. eigenvalues -- 4.97584 4.98837 5.00461 5.02130 5.03072 Beta virt. eigenvalues -- 5.03705 5.04437 5.06210 5.07929 5.10125 Beta virt. eigenvalues -- 5.10399 5.11818 5.13038 5.14805 5.16231 Beta virt. eigenvalues -- 5.17443 5.19172 5.20271 5.21254 5.23652 Beta virt. eigenvalues -- 5.24147 5.27162 5.28523 5.28787 5.29708 Beta virt. eigenvalues -- 5.31578 5.33702 5.34460 5.35093 5.37028 Beta virt. eigenvalues -- 5.39216 5.42273 5.43530 5.44863 5.45988 Beta virt. eigenvalues -- 5.48596 5.50000 5.51978 5.54439 5.56044 Beta virt. eigenvalues -- 5.58630 5.58992 5.63360 5.67830 5.69325 Beta virt. eigenvalues -- 5.71400 5.73658 5.82766 5.85066 5.85813 Beta virt. eigenvalues -- 5.88895 5.89282 5.92042 5.94260 5.95228 Beta virt. eigenvalues -- 5.96075 6.00029 6.02567 6.03483 6.09212 Beta virt. eigenvalues -- 6.10838 6.12699 6.14786 6.21448 6.33613 Beta virt. eigenvalues -- 6.36495 6.38466 6.41674 6.47989 6.53409 Beta virt. eigenvalues -- 6.54117 6.57354 6.62513 6.65654 6.69921 Beta virt. eigenvalues -- 6.70794 6.72141 6.75020 6.78290 6.79402 Beta virt. eigenvalues -- 6.85737 6.94911 6.96476 6.99412 7.02055 Beta virt. eigenvalues -- 7.05504 7.13475 7.15742 7.22916 7.32442 Beta virt. eigenvalues -- 7.41158 7.52893 7.65160 7.78677 7.86678 Beta virt. eigenvalues -- 8.27344 8.42969 15.38886 15.67992 16.42040 Beta virt. eigenvalues -- 17.19774 17.40600 18.04483 18.71151 19.75289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379068 0.472657 -0.010084 0.001761 -0.140624 -0.039070 2 C 0.472657 6.736341 0.379257 0.505140 -0.626874 -0.012048 3 H -0.010084 0.379257 0.362998 -0.007574 0.035457 0.008174 4 H 0.001761 0.505140 -0.007574 0.412037 -0.090718 0.000833 5 C -0.140624 -0.626874 0.035457 -0.090718 6.483755 -0.308612 6 C -0.039070 -0.012048 0.008174 0.000833 -0.308612 6.082316 7 H -0.019992 -0.055482 0.002706 -0.002284 -0.090051 0.467251 8 H 0.000532 0.018751 -0.001516 0.002044 -0.063567 0.510796 9 C -0.010005 -0.087180 -0.026160 0.004865 0.250168 -0.333458 10 H 0.005257 0.014835 -0.006080 0.001517 0.018648 -0.046058 11 C 0.001269 0.017093 0.002904 -0.000598 -0.024545 0.049935 12 H 0.000362 0.002532 -0.000139 0.000170 -0.003737 0.003093 13 H 0.000131 -0.000456 0.000518 -0.000241 0.015415 -0.024396 14 H -0.000170 0.001485 0.000492 -0.000144 -0.007486 0.003907 15 C 0.029154 -0.008621 -0.019830 -0.031836 -0.598036 -0.028862 16 H -0.001317 -0.029859 -0.005415 -0.000248 0.001589 -0.001968 17 H 0.004524 0.034449 -0.000804 0.000054 -0.065051 -0.051644 18 H -0.002827 -0.047984 0.000896 -0.019006 -0.126069 0.019923 19 O 0.006278 0.086897 -0.002118 0.006126 -0.548207 0.163434 20 O 0.013235 -0.029962 -0.001816 -0.001444 -0.083323 0.009384 21 H 0.004996 0.013394 -0.001029 0.004125 -0.005562 0.003458 7 8 9 10 11 12 1 H -0.019992 0.000532 -0.010005 0.005257 0.001269 0.000362 2 C -0.055482 0.018751 -0.087180 0.014835 0.017093 0.002532 3 H 0.002706 -0.001516 -0.026160 -0.006080 0.002904 -0.000139 4 H -0.002284 0.002044 0.004865 0.001517 -0.000598 0.000170 5 C -0.090051 -0.063567 0.250168 0.018648 -0.024545 -0.003737 6 C 0.467251 0.510796 -0.333458 -0.046058 0.049935 0.003093 7 H 0.545656 -0.004255 -0.136817 -0.008336 0.009816 -0.001681 8 H -0.004255 0.476082 -0.096165 0.011235 -0.002766 -0.002705 9 C -0.136817 -0.096165 7.091437 0.209902 -0.196165 -0.065262 10 H -0.008336 0.011235 0.209902 0.549512 -0.082144 -0.001630 11 C 0.009816 -0.002766 -0.196165 -0.082144 5.909111 0.409198 12 H -0.001681 -0.002705 -0.065262 -0.001630 0.409198 0.345695 13 H 0.001972 -0.001255 0.020284 0.004873 0.325549 0.003878 14 H 0.000229 -0.001499 -0.033340 -0.016588 0.474458 0.010926 15 C -0.005420 -0.009929 -0.037728 0.006751 -0.002363 0.002267 16 H 0.000427 0.002690 0.014557 0.000561 -0.010662 -0.002036 17 H -0.004876 -0.012576 -0.000736 0.000731 0.000955 0.000506 18 H 0.003450 -0.002936 0.000671 -0.001122 0.004085 0.000192 19 O 0.037016 -0.028023 -0.003889 -0.001365 0.001962 -0.000772 20 O -0.036696 0.003127 -0.004308 -0.002733 0.000603 0.000344 21 H 0.000651 0.001816 0.001934 0.000507 -0.000194 -0.000024 13 14 15 16 17 18 1 H 0.000131 -0.000170 0.029154 -0.001317 0.004524 -0.002827 2 C -0.000456 0.001485 -0.008621 -0.029859 0.034449 -0.047984 3 H 0.000518 0.000492 -0.019830 -0.005415 -0.000804 0.000896 4 H -0.000241 -0.000144 -0.031836 -0.000248 0.000054 -0.019006 5 C 0.015415 -0.007486 -0.598036 0.001589 -0.065051 -0.126069 6 C -0.024396 0.003907 -0.028862 -0.001968 -0.051644 0.019923 7 H 0.001972 0.000229 -0.005420 0.000427 -0.004876 0.003450 8 H -0.001255 -0.001499 -0.009929 0.002690 -0.012576 -0.002936 9 C 0.020284 -0.033340 -0.037728 0.014557 -0.000736 0.000671 10 H 0.004873 -0.016588 0.006751 0.000561 0.000731 -0.001122 11 C 0.325549 0.474458 -0.002363 -0.010662 0.000955 0.004085 12 H 0.003878 0.010926 0.002267 -0.002036 0.000506 0.000192 13 H 0.354072 -0.010619 0.002073 -0.004648 0.000970 0.001472 14 H -0.010619 0.358192 -0.000847 0.000048 0.000018 0.000331 15 C 0.002073 -0.000847 6.645308 0.317483 0.415520 0.512796 16 H -0.004648 0.000048 0.317483 0.375105 -0.006678 -0.029492 17 H 0.000970 0.000018 0.415520 -0.006678 0.398761 -0.006831 18 H 0.001472 0.000331 0.512796 -0.029492 -0.006831 0.495565 19 O -0.000226 0.000507 0.017355 -0.003554 0.014977 0.019442 20 O -0.000140 0.000048 0.008493 0.003176 -0.007308 -0.002290 21 H 0.000022 -0.000008 0.001225 0.000250 -0.000297 -0.000783 19 20 21 1 H 0.006278 0.013235 0.004996 2 C 0.086897 -0.029962 0.013394 3 H -0.002118 -0.001816 -0.001029 4 H 0.006126 -0.001444 0.004125 5 C -0.548207 -0.083323 -0.005562 6 C 0.163434 0.009384 0.003458 7 H 0.037016 -0.036696 0.000651 8 H -0.028023 0.003127 0.001816 9 C -0.003889 -0.004308 0.001934 10 H -0.001365 -0.002733 0.000507 11 C 0.001962 0.000603 -0.000194 12 H -0.000772 0.000344 -0.000024 13 H -0.000226 -0.000140 0.000022 14 H 0.000507 0.000048 -0.000008 15 C 0.017355 0.008493 0.001225 16 H -0.003554 0.003176 0.000250 17 H 0.014977 -0.007308 -0.000297 18 H 0.019442 -0.002290 -0.000783 19 O 8.999546 -0.175868 0.018225 20 O -0.175868 8.449757 0.168463 21 H 0.018225 0.168463 0.645453 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001092 -0.000320 -0.000411 -0.000244 0.000678 -0.000093 2 C -0.000320 0.017536 0.001199 -0.002744 -0.003944 -0.007995 3 H -0.000411 0.001199 0.002728 -0.003698 -0.003157 -0.002663 4 H -0.000244 -0.002744 -0.003698 0.004705 0.003621 -0.001595 5 C 0.000678 -0.003944 -0.003157 0.003621 0.060523 0.044845 6 C -0.000093 -0.007995 -0.002663 -0.001595 0.044845 -0.067443 7 H -0.000325 -0.003650 -0.003385 0.001896 0.009900 0.021219 8 H 0.000413 0.002082 0.000666 -0.000375 -0.009060 0.013908 9 C -0.000311 0.011664 -0.003285 0.004218 -0.043447 -0.120669 10 H 0.000492 0.003215 0.002048 -0.000407 -0.009433 0.001302 11 C 0.000016 -0.000584 -0.000790 0.000256 -0.002793 0.035588 12 H 0.000006 -0.000337 -0.000276 0.000083 0.001529 0.006673 13 H -0.000047 0.000613 0.000204 -0.000023 -0.004370 0.000789 14 H 0.000013 -0.000458 -0.000201 -0.000016 0.002186 0.000816 15 C 0.000501 0.003602 0.003236 -0.002897 -0.020468 0.003033 16 H 0.000141 0.000268 0.000057 0.000228 -0.000825 -0.001015 17 H 0.000110 -0.000225 0.000402 -0.000502 -0.001451 -0.001622 18 H -0.000146 0.000348 -0.000858 0.001402 -0.000282 0.000303 19 O -0.000481 -0.001053 0.001221 -0.002352 -0.004705 -0.001863 20 O -0.000004 0.000331 0.000350 -0.000437 -0.002051 0.000049 21 H 0.000020 0.000098 -0.000008 0.000086 0.000944 -0.000365 7 8 9 10 11 12 1 H -0.000325 0.000413 -0.000311 0.000492 0.000016 0.000006 2 C -0.003650 0.002082 0.011664 0.003215 -0.000584 -0.000337 3 H -0.003385 0.000666 -0.003285 0.002048 -0.000790 -0.000276 4 H 0.001896 -0.000375 0.004218 -0.000407 0.000256 0.000083 5 C 0.009900 -0.009060 -0.043447 -0.009433 -0.002793 0.001529 6 C 0.021219 0.013908 -0.120669 0.001302 0.035588 0.006673 7 H 0.032328 0.002078 -0.011145 -0.001594 0.002076 0.000132 8 H 0.002078 0.010744 -0.044322 0.002717 0.006302 0.000628 9 C -0.011145 -0.044322 1.420544 -0.030830 -0.091096 -0.012194 10 H -0.001594 0.002717 -0.030830 -0.074723 0.000700 -0.000411 11 C 0.002076 0.006302 -0.091096 0.000700 -0.011058 0.019658 12 H 0.000132 0.000628 -0.012194 -0.000411 0.019658 0.031141 13 H -0.000393 0.000334 -0.005460 -0.000322 0.004384 -0.003332 14 H 0.000196 -0.000044 0.001555 -0.001530 0.004400 0.002080 15 C -0.001136 0.000636 -0.008325 0.000258 0.002008 -0.000453 16 H 0.000764 -0.000639 -0.002034 0.000626 0.002057 0.000277 17 H 0.000458 -0.000384 -0.003540 0.000127 0.000941 0.000058 18 H -0.000087 0.000009 0.002953 -0.000102 -0.000721 -0.000038 19 O -0.003138 0.000979 0.001889 0.000468 0.000166 -0.000072 20 O -0.002938 -0.000362 0.001072 -0.000035 -0.000333 -0.000041 21 H 0.000081 0.000017 0.000118 0.000000 -0.000016 -0.000002 13 14 15 16 17 18 1 H -0.000047 0.000013 0.000501 0.000141 0.000110 -0.000146 2 C 0.000613 -0.000458 0.003602 0.000268 -0.000225 0.000348 3 H 0.000204 -0.000201 0.003236 0.000057 0.000402 -0.000858 4 H -0.000023 -0.000016 -0.002897 0.000228 -0.000502 0.001402 5 C -0.004370 0.002186 -0.020468 -0.000825 -0.001451 -0.000282 6 C 0.000789 0.000816 0.003033 -0.001015 -0.001622 0.000303 7 H -0.000393 0.000196 -0.001136 0.000764 0.000458 -0.000087 8 H 0.000334 -0.000044 0.000636 -0.000639 -0.000384 0.000009 9 C -0.005460 0.001555 -0.008325 -0.002034 -0.003540 0.002953 10 H -0.000322 -0.001530 0.000258 0.000626 0.000127 -0.000102 11 C 0.004384 0.004400 0.002008 0.002057 0.000941 -0.000721 12 H -0.003332 0.002080 -0.000453 0.000277 0.000058 -0.000038 13 H 0.027731 -0.002007 0.002249 0.000247 -0.000125 -0.000030 14 H -0.002007 0.001870 -0.000589 -0.000035 -0.000009 -0.000042 15 C 0.002249 -0.000589 0.028328 -0.002171 -0.000654 -0.000377 16 H 0.000247 -0.000035 -0.002171 -0.004636 -0.000521 0.002108 17 H -0.000125 -0.000009 -0.000654 -0.000521 0.005032 -0.001208 18 H -0.000030 -0.000042 -0.000377 0.002108 -0.001208 -0.000247 19 O 0.000136 -0.000048 0.002604 -0.000188 0.000189 -0.001442 20 O -0.000005 0.000006 0.000291 -0.000032 -0.000042 0.000060 21 H 0.000005 -0.000001 0.000053 0.000033 0.000027 -0.000041 19 20 21 1 H -0.000481 -0.000004 0.000020 2 C -0.001053 0.000331 0.000098 3 H 0.001221 0.000350 -0.000008 4 H -0.002352 -0.000437 0.000086 5 C -0.004705 -0.002051 0.000944 6 C -0.001863 0.000049 -0.000365 7 H -0.003138 -0.002938 0.000081 8 H 0.000979 -0.000362 0.000017 9 C 0.001889 0.001072 0.000118 10 H 0.000468 -0.000035 0.000000 11 C 0.000166 -0.000333 -0.000016 12 H -0.000072 -0.000041 -0.000002 13 H 0.000136 -0.000005 0.000005 14 H -0.000048 0.000006 -0.000001 15 C 0.002604 0.000291 0.000053 16 H -0.000188 -0.000032 0.000033 17 H 0.000189 -0.000042 0.000027 18 H -0.001442 0.000060 -0.000041 19 O 0.012801 0.001241 -0.001381 20 O 0.001241 0.002951 0.000359 21 H -0.001381 0.000359 0.000180 Mulliken charges and spin densities: 1 2 1 H 0.304865 0.001100 2 C -1.384368 0.019646 3 H 0.289164 -0.006621 4 H 0.215423 0.001205 5 C 1.977429 0.018238 6 C -0.476388 -0.076797 7 H 0.296717 0.043336 8 H 0.200120 -0.013674 9 C -0.562605 1.067354 10 H 0.341727 -0.107433 11 C -0.887501 -0.028841 12 H 0.298823 0.045109 13 H 0.310753 0.020576 14 H 0.220060 0.008141 15 C -1.214954 0.009729 16 H 0.379990 -0.005295 17 H 0.285339 -0.002941 18 H 0.180517 0.001561 19 O -0.607744 0.004969 20 O -0.310742 0.000432 21 H 0.143375 0.000204 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.574917 0.015330 5 C 1.977429 0.018238 6 C 0.020449 -0.047135 9 C -0.220878 0.959922 11 C -0.057865 0.044986 15 C -0.369107 0.003055 19 O -0.607744 0.004969 20 O -0.167366 0.000636 APT charges: 1 1 H 0.001527 2 C -0.041321 3 H 0.014797 4 H -0.014004 5 C 0.506668 6 C -0.037736 7 H 0.002251 8 H -0.019989 9 C 0.023092 10 H -0.007690 11 C 0.064658 12 H -0.023856 13 H -0.012038 14 H -0.014779 15 C -0.019465 16 H 0.007745 17 H 0.002478 18 H -0.002648 19 O -0.349683 20 O -0.320801 21 H 0.240796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.039002 5 C 0.506668 6 C -0.055474 9 C 0.015402 11 C 0.013985 15 C -0.011890 19 O -0.349683 20 O -0.080005 Electronic spatial extent (au): = 1184.8610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3499 Y= 0.8744 Z= 1.4843 Tot= 1.7578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0388 YY= -52.3463 ZZ= -51.7002 XY= 0.4836 XZ= 4.2151 YZ= -0.8546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3230 YY= -1.9845 ZZ= -1.3385 XY= 0.4836 XZ= 4.2151 YZ= -0.8546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.2024 YYY= -0.4337 ZZZ= -3.3799 XYY= 5.2207 XXY= -2.2833 XXZ= 9.5211 XZZ= 1.6122 YZZ= -1.6643 YYZ= -0.6166 XYZ= -2.9460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.9209 YYYY= -324.5683 ZZZZ= -256.6073 XXXY= -25.7467 XXXZ= 13.5418 YYYX= -5.1772 YYYZ= 0.0238 ZZZX= -6.6549 ZZZY= -1.8354 XXYY= -222.0994 XXZZ= -210.3068 YYZZ= -96.5080 XXYZ= -2.8382 YYXZ= 4.1510 ZZXY= -3.1620 N-N= 4.125242667447D+02 E-N=-1.727643677504D+03 KE= 3.844599660987D+02 Exact polarizability: 97.687 -2.066 80.754 2.876 -1.143 78.846 Approx polarizability: 92.940 -3.557 88.759 1.354 -1.737 86.907 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00016 0.72219 0.25769 0.24090 2 C(13) -0.00101 -1.13172 -0.40383 -0.37750 3 H(1) 0.00018 0.78458 0.27996 0.26171 4 H(1) -0.00010 -0.45384 -0.16194 -0.15138 5 C(13) 0.05523 62.09297 22.15631 20.71198 6 C(13) -0.02760 -31.03275 -11.07326 -10.35141 7 H(1) 0.01373 61.34926 21.89094 20.46391 8 H(1) 0.00238 10.63145 3.79357 3.54627 9 C(13) 0.02964 33.32500 11.89119 11.11602 10 H(1) -0.01366 -61.04335 -21.78178 -20.36187 11 C(13) -0.02830 -31.81952 -11.35399 -10.61385 12 H(1) 0.02672 119.41747 42.61112 39.83338 13 H(1) 0.01721 76.92363 27.44826 25.65896 14 H(1) 0.00155 6.93144 2.47331 2.31208 15 C(13) -0.00152 -1.70461 -0.60825 -0.56860 16 H(1) 0.00014 0.62299 0.22230 0.20781 17 H(1) 0.00034 1.50694 0.53771 0.50266 18 H(1) -0.00006 -0.28300 -0.10098 -0.09440 19 O(17) -0.00010 0.06097 0.02176 0.02034 20 O(17) 0.00108 -0.65669 -0.23432 -0.21905 21 H(1) 0.00019 0.83701 0.29866 0.27919 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004028 -0.003141 -0.000888 2 Atom 0.007169 -0.005747 -0.001422 3 Atom 0.004219 -0.003934 -0.000285 4 Atom 0.002499 -0.001111 -0.001387 5 Atom 0.021238 0.016959 -0.038197 6 Atom 0.006287 0.002782 -0.009069 7 Atom 0.010162 -0.003027 -0.007135 8 Atom -0.000188 -0.006697 0.006884 9 Atom -0.490203 1.016109 -0.525906 10 Atom -0.071010 0.000564 0.070446 11 Atom 0.001710 0.005770 -0.007480 12 Atom 0.004660 -0.007054 0.002394 13 Atom -0.001717 -0.003260 0.004976 14 Atom 0.014465 -0.005321 -0.009144 15 Atom 0.003488 0.000888 -0.004376 16 Atom -0.003601 0.009756 -0.006155 17 Atom -0.001016 -0.000496 0.001512 18 Atom 0.000534 0.001853 -0.002386 19 Atom 0.033614 -0.013758 -0.019856 20 Atom -0.000934 0.003649 -0.002715 21 Atom 0.002790 -0.001473 -0.001317 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000011 0.004072 -0.000207 2 Atom 0.001631 -0.000705 0.003854 3 Atom 0.005434 0.007208 0.005494 4 Atom 0.002697 0.001601 0.001277 5 Atom 0.055747 0.006810 0.008733 6 Atom -0.004168 -0.010304 0.001328 7 Atom -0.010912 -0.003368 0.001198 8 Atom -0.002454 -0.011843 0.002179 9 Atom 0.332281 0.043985 0.212115 10 Atom 0.017790 -0.007402 -0.007115 11 Atom -0.000175 0.012507 -0.000596 12 Atom 0.002788 0.012391 0.004339 13 Atom -0.006237 0.008089 -0.009442 14 Atom -0.005832 0.002199 -0.001123 15 Atom 0.002008 -0.007042 -0.001717 16 Atom 0.006700 -0.003201 -0.005772 17 Atom 0.002347 -0.002558 -0.004202 18 Atom 0.003028 -0.001210 -0.001310 19 Atom 0.019207 -0.000068 -0.001635 20 Atom 0.004230 -0.004020 -0.006971 21 Atom -0.000301 0.000224 -0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.782 -0.636 -0.594 -0.3619 0.6616 0.6568 1 H(1) Bbb -0.0030 -1.594 -0.569 -0.532 0.3330 0.7498 -0.5718 Bcc 0.0063 3.376 1.205 1.126 0.8707 -0.0118 0.4917 Baa -0.0082 -1.101 -0.393 -0.367 -0.1140 0.8587 -0.4997 2 C(13) Bbb 0.0008 0.111 0.040 0.037 -0.0322 0.4995 0.8657 Bcc 0.0074 0.990 0.353 0.330 0.9930 0.1148 -0.0292 Baa -0.0079 -4.218 -1.505 -1.407 -0.0369 0.8269 -0.5612 3 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 0.6955 -0.3820 -0.6086 Bcc 0.0130 6.925 2.471 2.310 0.7176 0.4128 0.5609 Baa -0.0027 -1.461 -0.521 -0.487 -0.2994 0.8447 -0.4437 4 H(1) Bbb -0.0019 -1.002 -0.358 -0.334 -0.4739 0.2720 0.8375 Bcc 0.0046 2.463 0.879 0.822 0.8281 0.4610 0.3189 Baa -0.0400 -5.366 -1.915 -1.790 0.2350 -0.3680 0.8996 5 C(13) Bbb -0.0359 -4.824 -1.721 -1.609 0.6570 -0.6219 -0.4261 Bcc 0.0759 10.190 3.636 3.399 0.7163 0.6912 0.0956 Baa -0.0143 -1.915 -0.683 -0.639 0.4545 0.0418 0.8898 6 C(13) Bbb 0.0010 0.137 0.049 0.046 0.3231 0.9232 -0.2084 Bcc 0.0132 1.777 0.634 0.593 0.8301 -0.3822 -0.4060 Baa -0.0094 -5.011 -1.788 -1.672 0.5029 0.8008 0.3252 7 H(1) Bbb -0.0074 -3.971 -1.417 -1.325 -0.0406 -0.3540 0.9344 Bcc 0.0168 8.982 3.205 2.996 0.8634 -0.4831 -0.1455 Baa -0.0092 -4.920 -1.756 -1.641 0.7874 0.3005 0.5383 8 H(1) Bbb -0.0069 -3.702 -1.321 -1.235 -0.1629 0.9436 -0.2884 Bcc 0.0162 8.622 3.077 2.876 -0.5946 0.1393 0.7919 Baa -0.5603 -75.191 -26.830 -25.081 0.9682 -0.2201 0.1192 9 C(13) Bbb -0.5544 -74.398 -26.547 -24.817 -0.1445 -0.1024 0.9842 Bcc 1.1148 149.589 53.377 49.898 0.2044 0.9701 0.1309 Baa -0.0754 -40.231 -14.356 -13.420 0.9737 -0.2244 0.0385 10 H(1) Bbb 0.0036 1.940 0.692 0.647 0.2180 0.9676 0.1272 Bcc 0.0718 38.291 13.663 12.773 -0.0658 -0.1155 0.9911 Baa -0.0162 -2.176 -0.776 -0.726 -0.5720 0.0177 0.8201 11 C(13) Bbb 0.0057 0.769 0.274 0.256 0.0940 0.9946 0.0441 Bcc 0.0105 1.408 0.502 0.470 0.8149 -0.1023 0.5705 Baa -0.0099 -5.264 -1.878 -1.756 -0.4621 -0.5788 0.6719 12 H(1) Bbb -0.0071 -3.810 -1.359 -1.271 -0.5231 0.7897 0.3205 Bcc 0.0170 9.073 3.238 3.027 0.7161 0.2034 0.6677 Baa -0.0097 -5.150 -1.838 -1.718 0.2554 0.8705 0.4206 13 H(1) Bbb -0.0071 -3.800 -1.356 -1.268 0.8376 0.0180 -0.5459 Bcc 0.0168 8.950 3.194 2.985 0.4828 -0.4918 0.7246 Baa -0.0095 -5.054 -1.803 -1.686 -0.0386 0.2100 0.9769 14 H(1) Bbb -0.0068 -3.635 -1.297 -1.213 0.2778 0.9414 -0.1914 Bcc 0.0163 8.689 3.101 2.898 0.9599 -0.2640 0.0947 Baa -0.0085 -1.145 -0.409 -0.382 0.4984 0.0515 0.8654 15 C(13) Bbb 0.0000 0.003 0.001 0.001 -0.3049 0.9449 0.1193 Bcc 0.0085 1.142 0.408 0.381 0.8116 0.3234 -0.4866 Baa -0.0085 -4.518 -1.612 -1.507 0.4057 0.1371 0.9037 16 H(1) Bbb -0.0061 -3.278 -1.170 -1.093 0.8334 -0.4616 -0.3041 Bcc 0.0146 7.796 2.782 2.600 0.3754 0.8764 -0.3015 Baa -0.0039 -2.059 -0.735 -0.687 -0.1730 0.8140 0.5546 17 H(1) Bbb -0.0026 -1.376 -0.491 -0.459 0.8902 -0.1118 0.4417 Bcc 0.0064 3.435 1.226 1.146 -0.4215 -0.5701 0.7052 Baa -0.0028 -1.518 -0.542 -0.506 0.2469 0.1093 0.9628 18 H(1) Bbb -0.0019 -1.009 -0.360 -0.337 0.7513 -0.6492 -0.1190 Bcc 0.0047 2.527 0.902 0.843 0.6121 0.7527 -0.2424 Baa -0.0218 1.575 0.562 0.526 -0.2559 0.7400 0.6220 19 O(17) Bbb -0.0187 1.350 0.482 0.450 0.2155 -0.5836 0.7829 Bcc 0.0404 -2.925 -1.044 -0.976 0.9424 0.3344 -0.0101 Baa -0.0075 0.540 0.193 0.180 0.2390 0.4490 0.8610 20 O(17) Bbb -0.0035 0.250 0.089 0.083 0.8670 -0.4979 0.0190 Bcc 0.0109 -0.790 -0.282 -0.264 0.4372 0.7419 -0.5083 Baa -0.0015 -0.797 -0.284 -0.266 0.0692 0.9975 0.0149 21 H(1) Bbb -0.0013 -0.709 -0.253 -0.237 -0.0551 -0.0111 0.9984 Bcc 0.0028 1.506 0.538 0.502 0.9961 -0.0699 0.0542 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.9081 -2.9879 -0.0008 0.0007 0.0008 6.3831 Low frequencies --- 61.7501 72.6536 84.0408 Diagonal vibrational polarizability: 28.6697213 16.5266853 28.6410959 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.7094 72.6527 84.0252 Red. masses -- 1.4407 1.4649 2.4437 Frc consts -- 0.0032 0.0046 0.0102 IR Inten -- 0.9087 0.6252 0.2251 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.04 0.00 -0.13 -0.01 0.00 0.13 0.07 -0.01 2 6 0.07 0.03 0.01 -0.06 0.00 -0.02 -0.01 0.02 0.00 3 1 0.09 0.00 0.06 -0.07 0.05 -0.07 -0.04 -0.11 0.02 4 1 0.05 0.05 -0.03 -0.03 -0.04 0.00 -0.11 0.12 -0.03 5 6 0.01 0.00 0.03 -0.01 0.00 -0.04 -0.03 -0.04 0.01 6 6 0.00 0.00 0.09 -0.01 0.01 -0.08 0.03 -0.12 0.08 7 1 -0.02 0.02 0.18 0.02 -0.01 -0.16 0.05 -0.06 0.18 8 1 0.05 -0.09 0.10 -0.06 0.08 -0.08 0.09 -0.21 0.08 9 6 -0.03 0.05 0.01 0.02 -0.07 0.00 -0.01 -0.11 0.00 10 1 -0.05 0.31 0.04 0.09 -0.12 0.00 -0.12 -0.29 -0.04 11 6 0.02 -0.04 -0.10 -0.01 0.04 0.10 0.11 0.23 -0.04 12 1 0.39 0.06 -0.44 0.20 0.26 -0.31 -0.03 0.35 -0.15 13 1 -0.10 0.24 0.19 -0.15 0.41 0.48 0.31 0.26 0.06 14 1 -0.18 -0.48 -0.16 -0.09 -0.41 0.19 0.13 0.32 -0.06 15 6 -0.02 -0.01 0.03 0.03 0.01 -0.06 -0.12 -0.09 -0.01 16 1 0.03 0.03 0.10 0.02 0.02 -0.09 -0.04 -0.04 0.10 17 1 -0.12 -0.03 0.06 0.06 0.01 -0.06 -0.27 -0.15 0.03 18 1 0.00 -0.02 -0.05 0.04 0.00 -0.03 -0.09 -0.09 -0.17 19 8 -0.03 -0.01 -0.01 0.02 -0.01 0.01 -0.04 0.01 -0.01 20 8 -0.03 -0.02 -0.05 0.02 0.01 0.06 0.05 0.06 -0.01 21 1 0.00 -0.04 -0.09 -0.01 0.03 0.10 0.05 0.11 -0.06 4 5 6 A A A Frequencies -- 142.4307 222.5707 229.4531 Red. masses -- 4.0686 2.7023 1.1186 Frc consts -- 0.0486 0.0789 0.0347 IR Inten -- 3.4164 10.4878 6.2901 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.22 0.06 -0.12 -0.06 0.04 -0.43 -0.09 0.15 2 6 -0.09 0.15 0.05 -0.15 -0.07 0.04 0.00 0.01 0.00 3 1 -0.18 -0.03 0.01 -0.22 -0.16 -0.02 0.12 0.47 -0.09 4 1 -0.24 0.30 0.08 -0.21 -0.02 0.14 0.33 -0.32 -0.06 5 6 0.02 0.08 0.03 0.00 -0.06 0.00 -0.01 0.00 0.00 6 6 0.10 0.01 0.00 0.00 -0.05 -0.01 0.02 -0.02 0.02 7 1 0.16 0.04 -0.01 -0.07 -0.06 0.07 0.04 -0.01 0.04 8 1 0.12 0.02 0.00 -0.01 -0.12 0.01 0.01 -0.05 0.02 9 6 0.08 -0.12 0.00 0.04 0.16 0.01 0.02 -0.02 0.02 10 1 0.04 -0.37 -0.04 0.17 0.65 0.09 0.02 0.06 0.03 11 6 0.09 -0.03 0.02 -0.02 0.03 0.05 0.05 0.02 -0.02 12 1 0.04 0.01 0.00 0.03 -0.01 0.09 0.06 0.03 -0.04 13 1 0.13 -0.02 0.05 -0.13 0.03 0.01 0.10 0.01 -0.01 14 1 0.11 -0.01 0.03 -0.01 -0.01 0.08 0.04 0.03 -0.05 15 6 0.01 0.03 -0.06 -0.05 -0.11 -0.07 -0.03 -0.01 0.01 16 1 0.03 0.09 -0.05 -0.06 -0.11 -0.08 -0.18 -0.16 -0.16 17 1 -0.03 -0.04 -0.04 -0.05 -0.19 -0.05 0.22 0.05 -0.05 18 1 0.02 0.03 -0.14 -0.07 -0.08 -0.12 -0.15 0.08 0.24 19 8 0.08 0.09 0.12 0.09 0.08 0.08 -0.02 0.01 -0.01 20 8 -0.24 -0.18 -0.15 0.10 0.01 -0.14 -0.02 0.00 -0.03 21 1 -0.20 -0.49 0.02 -0.12 -0.07 0.28 -0.15 -0.01 0.19 7 8 9 A A A Frequencies -- 257.4473 271.8331 285.9044 Red. masses -- 1.0989 1.8722 1.3350 Frc consts -- 0.0429 0.0815 0.0643 IR Inten -- 15.7007 56.5580 29.7328 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.06 -0.02 0.03 0.06 0.05 0.36 0.07 -0.13 2 6 -0.02 0.01 0.02 0.01 0.04 0.02 0.10 0.01 -0.04 3 1 -0.08 -0.16 0.03 -0.01 0.01 0.02 0.08 -0.23 0.08 4 1 -0.15 0.14 0.05 -0.02 0.07 0.01 -0.08 0.19 -0.09 5 6 0.00 0.00 0.02 0.00 0.00 0.03 0.01 0.00 -0.02 6 6 -0.01 0.00 0.04 -0.05 0.02 0.07 0.01 0.00 -0.04 7 1 -0.02 0.01 0.06 -0.05 0.03 0.09 0.00 -0.01 -0.06 8 1 0.00 -0.02 0.04 -0.02 -0.01 0.07 0.02 0.03 -0.04 9 6 -0.03 0.00 0.02 -0.10 -0.05 0.03 0.02 0.02 -0.04 10 1 -0.07 -0.08 0.00 -0.23 -0.42 -0.03 0.05 0.07 -0.02 11 6 -0.02 0.02 0.00 -0.07 -0.01 -0.02 -0.01 0.02 0.01 12 1 0.01 0.03 -0.04 -0.06 0.00 -0.04 -0.02 0.03 0.00 13 1 -0.02 0.04 0.03 -0.02 0.00 0.01 -0.05 0.03 0.02 14 1 -0.03 -0.02 -0.01 -0.09 -0.02 -0.05 0.01 -0.01 0.05 15 6 0.03 -0.01 -0.03 0.11 0.02 -0.03 -0.09 -0.01 0.04 16 1 -0.23 -0.23 -0.36 0.12 0.13 -0.08 -0.22 -0.23 -0.07 17 1 0.50 0.06 -0.13 0.15 -0.01 -0.03 0.10 0.06 -0.01 18 1 -0.15 0.11 0.37 0.19 -0.05 -0.04 -0.25 0.11 0.24 19 8 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00 20 8 0.03 0.00 -0.03 0.11 0.02 -0.12 -0.03 -0.01 0.04 21 1 0.23 0.00 -0.38 -0.36 0.06 0.65 -0.33 -0.03 0.57 10 11 12 A A A Frequencies -- 308.9810 355.9525 373.1025 Red. masses -- 2.4636 1.9792 2.0707 Frc consts -- 0.1386 0.1478 0.1698 IR Inten -- 3.7461 13.0885 7.2870 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.10 -0.15 0.00 0.26 0.18 -0.12 0.14 0.15 2 6 -0.12 -0.10 -0.03 -0.08 0.15 -0.01 -0.08 0.08 0.00 3 1 -0.23 -0.37 -0.05 -0.14 0.16 -0.12 -0.15 0.13 -0.15 4 1 -0.29 0.05 0.16 -0.17 0.25 -0.09 -0.10 0.10 0.00 5 6 -0.04 0.02 -0.06 -0.01 -0.04 0.00 0.03 -0.03 -0.01 6 6 0.00 -0.01 0.04 0.02 -0.07 -0.03 -0.03 0.07 -0.04 7 1 0.08 0.04 0.04 0.04 -0.04 0.00 -0.09 -0.03 -0.20 8 1 -0.11 -0.07 0.06 0.07 -0.10 -0.03 -0.13 0.23 -0.05 9 6 0.08 0.03 0.13 0.01 -0.09 -0.07 0.04 0.15 0.06 10 1 0.06 0.11 0.14 0.18 0.59 0.04 -0.12 -0.59 -0.05 11 6 0.18 -0.03 -0.01 -0.02 0.01 0.01 0.05 -0.01 -0.01 12 1 0.30 -0.07 -0.02 -0.15 0.06 0.02 0.22 -0.09 0.00 13 1 0.29 -0.08 -0.05 -0.01 0.02 0.02 0.02 -0.03 -0.04 14 1 0.07 0.01 -0.18 0.06 0.07 0.09 -0.05 -0.09 -0.10 15 6 0.07 0.09 -0.01 0.05 0.05 0.13 -0.09 -0.03 0.09 16 1 0.06 0.13 -0.05 0.09 0.04 0.21 -0.08 -0.19 0.22 17 1 0.14 0.19 -0.03 0.02 0.25 0.11 -0.20 0.04 0.10 18 1 0.13 0.01 0.11 0.11 -0.02 0.26 -0.18 0.05 0.09 19 8 -0.08 -0.04 -0.09 -0.04 -0.08 -0.04 0.02 -0.08 -0.03 20 8 -0.05 0.04 0.03 0.05 -0.03 -0.03 0.09 -0.06 -0.02 21 1 -0.23 0.11 0.27 0.00 0.04 0.01 0.07 -0.02 -0.04 13 14 15 A A A Frequencies -- 417.3410 462.0565 486.5041 Red. masses -- 1.7915 3.3073 2.8520 Frc consts -- 0.1838 0.4160 0.3977 IR Inten -- 4.7627 3.3749 14.0214 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.07 -0.05 -0.07 -0.01 0.22 -0.17 -0.18 -0.12 2 6 -0.05 -0.04 -0.06 -0.01 0.00 0.19 -0.03 -0.05 0.05 3 1 -0.11 -0.03 -0.17 -0.10 -0.04 0.07 -0.10 -0.15 0.00 4 1 -0.03 -0.07 0.07 -0.05 0.03 0.34 0.00 -0.12 0.36 5 6 0.05 0.02 -0.08 0.05 0.03 0.12 0.06 0.15 0.00 6 6 0.08 -0.06 0.09 0.14 0.05 -0.01 0.03 0.16 0.07 7 1 0.05 0.09 0.49 0.08 0.04 0.05 0.14 0.21 0.07 8 1 0.23 -0.45 0.12 0.35 0.09 -0.04 0.06 0.12 0.08 9 6 0.00 0.07 -0.06 0.12 0.08 -0.16 -0.06 -0.15 0.01 10 1 -0.13 -0.33 -0.12 0.10 -0.15 -0.19 0.02 0.39 0.09 11 6 -0.08 0.01 0.02 -0.02 0.01 0.02 -0.02 0.00 -0.01 12 1 -0.09 -0.01 0.05 -0.09 -0.01 0.08 -0.13 0.08 -0.06 13 1 -0.25 0.05 0.03 -0.27 0.05 0.02 0.10 0.01 0.03 14 1 -0.02 -0.09 0.14 0.11 -0.11 0.24 0.01 0.10 -0.02 15 6 0.00 0.06 0.04 0.02 -0.08 -0.03 -0.12 0.10 -0.06 16 1 0.02 -0.03 0.14 -0.03 -0.02 -0.16 -0.16 -0.09 0.00 17 1 -0.06 0.20 0.03 0.08 -0.32 -0.01 -0.22 -0.01 -0.02 18 1 -0.02 0.06 0.12 -0.02 -0.03 -0.18 -0.31 0.29 -0.17 19 8 0.07 0.02 -0.05 -0.17 -0.09 -0.12 0.05 -0.10 -0.05 20 8 -0.03 -0.01 0.03 -0.05 0.05 -0.01 0.10 -0.10 -0.01 21 1 0.00 -0.05 0.01 -0.17 0.18 0.10 0.05 -0.05 0.04 16 17 18 A A A Frequencies -- 576.6512 753.1351 880.7127 Red. masses -- 3.4663 3.8761 1.8489 Frc consts -- 0.6791 1.2954 0.8449 IR Inten -- 1.2714 0.8177 1.9416 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.08 0.28 -0.07 -0.06 -0.32 -0.10 -0.05 -0.08 2 6 -0.01 0.01 0.04 -0.07 -0.04 -0.27 0.02 0.00 -0.09 3 1 -0.25 -0.01 -0.33 -0.05 -0.04 -0.25 -0.11 -0.07 -0.24 4 1 -0.13 0.11 0.28 -0.05 -0.06 -0.31 -0.01 0.00 0.11 5 6 0.21 -0.04 -0.03 -0.01 0.00 0.01 0.05 -0.01 0.03 6 6 -0.03 0.04 0.03 0.09 0.27 0.09 0.13 -0.11 0.10 7 1 -0.10 -0.09 -0.19 0.12 0.32 0.16 0.18 -0.34 -0.52 8 1 -0.17 0.22 0.03 0.20 0.19 0.09 -0.11 0.50 0.05 9 6 -0.10 -0.09 0.08 0.02 -0.05 -0.04 0.02 0.01 0.05 10 1 -0.09 0.19 0.12 0.02 0.07 -0.03 -0.20 0.05 0.04 11 6 -0.05 0.00 -0.02 0.02 -0.01 0.00 -0.07 0.03 -0.06 12 1 -0.06 0.05 -0.08 -0.11 0.04 -0.01 -0.09 -0.01 0.02 13 1 0.12 -0.01 0.01 0.00 0.02 0.04 -0.23 0.05 -0.08 14 1 -0.10 0.09 -0.12 0.10 0.00 0.10 -0.04 -0.03 0.02 15 6 0.08 -0.17 0.06 0.07 -0.19 0.09 -0.02 0.06 -0.03 16 1 0.07 -0.30 0.12 0.07 -0.26 0.14 -0.01 0.10 -0.03 17 1 0.01 -0.22 0.08 0.05 -0.21 0.11 -0.01 0.09 -0.03 18 1 -0.03 -0.05 -0.01 0.05 -0.18 0.10 0.00 0.04 -0.01 19 8 0.12 0.08 -0.17 -0.10 -0.01 0.13 -0.05 -0.01 0.05 20 8 -0.14 0.09 0.04 0.00 0.03 -0.03 0.00 0.00 -0.01 21 1 -0.08 -0.01 0.03 -0.01 0.04 -0.02 -0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 885.1182 933.3451 947.7552 Red. masses -- 2.4511 1.8667 1.3748 Frc consts -- 1.1314 0.9581 0.7276 IR Inten -- 17.6953 1.1084 0.4631 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.10 0.02 -0.05 -0.19 -0.04 -0.13 -0.36 2 6 0.07 0.00 0.00 -0.03 0.03 0.03 -0.03 0.08 0.06 3 1 -0.11 -0.06 -0.24 0.10 -0.01 0.26 0.12 -0.08 0.38 4 1 0.00 0.04 0.25 0.07 -0.06 0.00 0.15 -0.12 0.22 5 6 0.17 -0.01 -0.07 -0.02 0.03 -0.03 -0.02 0.02 -0.06 6 6 -0.08 -0.04 -0.06 0.14 -0.02 -0.10 -0.02 0.00 0.05 7 1 -0.13 0.02 0.15 0.29 0.10 -0.01 0.00 -0.05 -0.10 8 1 -0.02 -0.25 -0.04 0.20 -0.14 -0.09 -0.15 0.11 0.05 9 6 -0.01 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.02 10 1 0.08 -0.02 -0.01 0.21 -0.07 0.13 -0.14 0.03 -0.03 11 6 0.02 -0.01 0.02 -0.16 0.04 0.00 0.04 0.00 -0.02 12 1 0.06 0.00 -0.01 0.15 0.00 -0.10 -0.09 -0.01 0.05 13 1 0.09 -0.03 0.02 0.19 -0.08 -0.05 -0.15 0.05 -0.01 14 1 -0.02 0.02 -0.04 -0.46 0.15 -0.44 0.17 -0.07 0.18 15 6 0.07 0.06 -0.07 0.03 -0.05 0.00 0.03 -0.08 -0.05 16 1 0.06 -0.46 0.25 0.06 -0.16 0.12 0.14 -0.24 0.27 17 1 -0.25 0.13 -0.01 -0.05 0.06 0.00 -0.14 0.37 -0.08 18 1 -0.28 0.39 -0.09 0.00 -0.04 0.08 0.04 -0.13 0.26 19 8 -0.13 -0.05 0.16 -0.02 -0.02 0.01 0.01 -0.01 0.00 20 8 -0.02 0.06 -0.04 0.00 0.00 0.00 -0.01 0.02 -0.01 21 1 -0.03 0.08 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 975.7821 992.8939 1012.6795 Red. masses -- 1.7638 1.4794 3.0953 Frc consts -- 0.9895 0.8593 1.8703 IR Inten -- 1.7928 0.2874 3.5344 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.14 -0.39 -0.14 -0.11 -0.28 0.11 0.00 -0.17 2 6 -0.01 0.07 -0.07 0.02 0.06 -0.05 -0.10 0.00 -0.02 3 1 -0.03 -0.11 -0.01 -0.05 -0.11 -0.05 0.15 0.08 0.31 4 1 0.08 -0.06 0.24 0.07 -0.04 0.27 0.02 -0.07 -0.35 5 6 0.00 0.12 0.06 0.01 0.05 0.03 -0.02 0.06 0.05 6 6 -0.08 -0.09 -0.03 -0.03 -0.06 -0.02 -0.01 -0.06 0.00 7 1 0.00 -0.04 -0.01 -0.12 -0.10 0.00 0.09 -0.04 -0.07 8 1 0.00 -0.07 -0.04 0.04 0.00 -0.03 -0.13 -0.03 0.01 9 6 -0.02 -0.04 -0.02 0.02 0.08 0.00 0.01 0.04 0.02 10 1 0.00 0.02 -0.02 0.08 -0.06 -0.02 -0.09 -0.01 0.01 11 6 0.04 0.08 0.03 -0.02 -0.12 0.00 0.00 -0.04 -0.03 12 1 0.37 -0.23 0.26 -0.36 0.28 -0.34 -0.21 0.10 -0.09 13 1 -0.25 -0.08 -0.23 0.43 0.06 0.32 0.02 0.07 0.09 14 1 -0.11 -0.18 -0.05 0.11 0.24 0.02 0.13 0.05 0.10 15 6 0.05 -0.03 0.09 0.00 -0.02 0.04 0.05 0.05 0.06 16 1 -0.04 -0.06 -0.06 -0.02 0.06 -0.05 -0.09 -0.11 -0.07 17 1 0.09 -0.40 0.13 0.08 -0.13 0.04 -0.01 -0.38 0.13 18 1 -0.05 0.10 -0.15 0.03 -0.03 -0.02 -0.20 0.33 -0.26 19 8 -0.01 0.02 -0.02 -0.02 0.03 -0.01 0.14 -0.21 0.03 20 8 0.02 -0.03 0.01 0.02 -0.04 0.01 -0.09 0.19 -0.07 21 1 0.00 0.00 0.02 0.00 0.01 0.02 0.02 -0.10 -0.05 25 26 27 A A A Frequencies -- 1020.2619 1088.7324 1156.6610 Red. masses -- 1.7743 1.5889 1.8661 Frc consts -- 1.0882 1.1097 1.4709 IR Inten -- 1.8803 0.7338 0.7813 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.08 -0.08 -0.08 0.01 0.14 0.02 -0.02 -0.09 2 6 0.07 0.04 -0.03 0.08 0.01 0.02 -0.02 0.01 0.00 3 1 -0.12 -0.12 -0.22 -0.09 -0.05 -0.19 0.02 0.00 0.07 4 1 0.04 0.02 0.39 -0.01 0.07 0.29 0.02 -0.03 -0.02 5 6 -0.01 -0.01 0.02 -0.04 0.04 -0.08 0.03 -0.02 0.01 6 6 -0.01 0.02 0.00 -0.01 0.01 -0.08 -0.09 0.03 0.08 7 1 -0.22 -0.05 0.09 0.40 0.27 0.03 -0.32 -0.08 0.12 8 1 0.22 0.06 -0.04 -0.31 -0.32 0.00 -0.25 0.02 0.11 9 6 -0.02 -0.02 -0.04 0.04 0.00 0.10 0.19 -0.06 0.02 10 1 0.16 -0.01 -0.03 -0.12 0.00 0.10 0.76 -0.19 0.05 11 6 0.00 0.02 0.06 -0.01 0.01 -0.10 -0.09 0.04 -0.10 12 1 0.22 -0.06 0.04 -0.26 0.03 0.02 -0.13 0.01 -0.03 13 1 0.12 -0.09 -0.04 -0.28 0.13 -0.02 -0.20 0.06 -0.10 14 1 -0.15 0.01 -0.15 0.17 -0.06 0.17 -0.09 0.01 -0.08 15 6 -0.10 -0.02 -0.01 -0.03 -0.04 0.05 -0.01 0.02 0.00 16 1 -0.01 0.36 -0.09 -0.04 0.14 -0.09 -0.02 0.04 -0.03 17 1 0.11 0.22 -0.08 0.12 -0.13 0.03 0.02 -0.01 0.00 18 1 0.21 -0.34 0.18 0.12 -0.17 0.01 0.00 0.01 -0.03 19 8 0.07 -0.11 0.05 0.00 -0.03 0.04 0.00 0.01 -0.01 20 8 -0.04 0.10 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.02 -0.06 -0.03 0.01 0.01 -0.02 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1181.9801 1213.5797 1258.3868 Red. masses -- 2.1429 1.8832 2.8152 Frc consts -- 1.7639 1.6342 2.6265 IR Inten -- 29.0922 12.5659 29.6626 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.04 -0.30 -0.06 -0.05 -0.11 0.22 0.07 0.08 2 6 -0.09 0.05 0.02 0.00 0.01 -0.04 -0.06 -0.10 -0.01 3 1 0.13 0.00 0.37 -0.04 -0.04 -0.08 0.03 0.23 -0.08 4 1 0.14 -0.15 -0.10 0.00 0.00 -0.02 -0.12 0.03 -0.48 5 6 0.21 -0.09 -0.08 -0.01 -0.04 0.15 0.19 0.26 0.11 6 6 0.07 0.05 -0.06 0.01 0.01 -0.10 -0.08 -0.08 -0.03 7 1 -0.36 -0.13 0.08 -0.29 -0.04 0.18 0.11 0.04 0.02 8 1 -0.07 -0.19 -0.01 0.61 0.01 -0.17 -0.10 -0.08 -0.02 9 6 -0.05 -0.02 0.04 -0.05 -0.01 0.16 0.02 0.01 0.00 10 1 -0.24 0.06 0.04 0.08 -0.02 0.17 -0.04 0.00 0.00 11 6 0.03 0.00 -0.01 0.04 0.01 -0.10 0.00 0.00 0.00 12 1 -0.04 -0.02 0.05 -0.23 -0.03 0.11 -0.01 0.01 -0.01 13 1 -0.06 0.02 -0.01 -0.27 0.15 0.00 -0.01 0.01 0.01 14 1 0.05 -0.06 0.06 0.21 -0.11 0.19 0.00 0.01 -0.01 15 6 -0.08 0.04 0.06 0.01 0.01 -0.06 -0.08 -0.09 -0.06 16 1 -0.11 0.35 -0.22 0.05 -0.06 0.08 0.16 0.17 0.20 17 1 0.23 -0.12 0.01 -0.13 0.19 -0.05 0.12 0.29 -0.13 18 1 0.12 -0.12 -0.14 -0.07 0.08 0.07 0.16 -0.34 0.29 19 8 -0.05 0.00 0.03 0.01 0.01 -0.03 -0.02 -0.02 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 -0.05 0.11 -0.01 0.01 -0.05 0.02 -0.02 0.04 0.01 31 32 33 A A A Frequencies -- 1315.9933 1327.2163 1395.5352 Red. masses -- 1.4237 1.7407 1.1987 Frc consts -- 1.4527 1.8065 1.3754 IR Inten -- 10.4138 7.9394 36.5885 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.07 0.07 -0.05 -0.09 -0.26 -0.03 -0.10 -0.15 2 6 -0.03 -0.01 0.00 -0.02 0.06 -0.01 0.02 0.01 0.04 3 1 0.09 0.04 0.16 -0.10 -0.15 -0.03 -0.11 0.00 -0.16 4 1 0.02 -0.04 0.06 0.13 -0.10 -0.09 0.00 0.04 -0.16 5 6 0.05 -0.02 -0.11 0.08 -0.15 0.15 -0.01 0.00 0.01 6 6 -0.11 -0.05 0.05 -0.08 0.02 -0.01 0.04 0.00 0.01 7 1 0.45 0.18 -0.09 0.62 0.37 -0.02 0.02 -0.04 -0.07 8 1 0.58 0.35 -0.09 -0.19 -0.13 0.03 -0.17 -0.10 0.04 9 6 -0.06 0.03 0.01 0.04 0.01 -0.03 -0.07 0.01 -0.01 10 1 0.34 -0.08 0.02 -0.10 0.01 -0.05 0.28 -0.06 0.01 11 6 0.01 0.00 -0.03 -0.02 0.00 0.02 -0.03 0.01 -0.04 12 1 0.02 -0.05 0.05 0.06 0.00 -0.03 0.17 -0.19 0.15 13 1 0.01 0.05 0.04 0.05 -0.03 0.00 0.24 0.08 0.13 14 1 0.11 -0.02 0.10 -0.03 0.04 -0.03 0.17 -0.04 0.23 15 6 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 -0.04 0.01 16 1 -0.04 0.06 -0.07 0.02 0.20 -0.08 0.03 0.16 -0.08 17 1 0.09 -0.03 0.01 -0.08 0.25 -0.05 -0.05 0.14 0.00 18 1 0.04 -0.04 -0.10 -0.13 0.13 -0.02 -0.15 0.13 -0.03 19 8 0.00 0.00 0.02 0.00 0.02 -0.03 0.03 -0.01 0.01 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.03 -0.01 21 1 -0.02 0.06 -0.02 0.05 -0.18 0.05 -0.23 0.58 -0.14 34 35 36 A A A Frequencies -- 1397.6265 1406.4166 1419.4432 Red. masses -- 1.2045 1.3848 1.2688 Frc consts -- 1.3862 1.6139 1.5062 IR Inten -- 30.6904 21.5798 8.9120 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.03 0.06 0.03 -0.21 -0.35 0.02 0.13 0.23 2 6 0.00 0.00 -0.02 0.03 0.01 0.13 -0.01 -0.02 -0.07 3 1 0.06 0.00 0.07 -0.28 0.05 -0.39 0.20 0.07 0.23 4 1 -0.01 0.00 0.08 0.03 0.06 -0.42 -0.08 0.01 0.28 5 6 0.00 -0.01 0.01 -0.02 0.03 -0.08 0.00 0.04 -0.01 6 6 -0.05 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 7 1 0.00 0.06 0.10 -0.07 -0.04 0.00 -0.10 -0.04 0.05 8 1 0.14 0.12 -0.04 0.17 0.11 -0.03 -0.05 0.02 0.00 9 6 0.08 -0.02 0.01 0.02 0.00 0.01 0.01 0.00 0.00 10 1 -0.30 0.07 -0.01 -0.05 0.02 0.01 -0.04 0.01 0.00 11 6 0.03 -0.01 0.04 0.03 -0.01 0.02 -0.02 0.00 -0.01 12 1 -0.18 0.20 -0.16 -0.12 0.12 -0.08 0.05 -0.06 0.04 13 1 -0.25 -0.08 -0.14 -0.16 -0.04 -0.08 0.07 0.02 0.04 14 1 -0.18 0.05 -0.24 -0.09 0.01 -0.12 0.03 0.00 0.05 15 6 0.01 -0.02 0.01 0.03 -0.06 0.05 0.05 -0.11 0.04 16 1 -0.01 0.08 -0.09 -0.06 0.14 -0.23 0.02 0.39 -0.30 17 1 -0.06 0.11 0.00 -0.09 0.21 0.03 -0.16 0.40 0.01 18 1 -0.07 0.07 -0.04 -0.11 0.10 -0.16 -0.32 0.27 -0.14 19 8 0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 20 8 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 21 1 -0.25 0.64 -0.16 0.09 -0.24 0.06 0.09 -0.23 0.05 37 38 39 A A A Frequencies -- 1429.3669 1477.3302 1483.9607 Red. masses -- 1.5399 1.0680 1.0672 Frc consts -- 1.8537 1.3733 1.3846 IR Inten -- 8.5958 5.8243 3.2985 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.03 0.05 0.01 -0.02 -0.02 0.07 0.14 2 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.02 0.00 3 1 -0.05 -0.02 -0.05 0.00 0.04 -0.02 -0.12 -0.27 -0.01 4 1 0.02 0.00 -0.07 0.01 -0.02 0.03 0.18 -0.15 -0.12 5 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.02 6 6 -0.06 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.04 -0.02 7 1 -0.12 0.03 0.13 0.00 0.01 0.06 -0.02 0.11 0.34 8 1 0.25 0.15 -0.07 -0.08 0.03 0.00 -0.17 0.35 -0.03 9 6 0.15 -0.04 0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.02 10 1 -0.55 0.13 0.00 0.08 -0.03 0.00 0.00 0.02 -0.01 11 6 -0.13 0.01 -0.05 0.01 -0.06 0.01 0.03 -0.01 -0.01 12 1 0.39 -0.26 0.09 0.35 -0.09 -0.11 -0.18 -0.15 0.31 13 1 0.31 0.10 0.19 -0.47 0.22 0.18 -0.01 0.24 0.29 14 1 0.16 0.16 0.25 0.16 0.66 -0.11 -0.17 0.00 -0.26 15 6 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 16 1 -0.01 -0.06 0.02 -0.07 -0.04 -0.11 0.14 0.10 0.19 17 1 0.04 -0.04 0.00 -0.13 0.01 0.03 0.21 -0.05 -0.04 18 1 0.04 -0.03 -0.03 0.06 -0.05 0.04 -0.12 0.10 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 40 41 42 A A A Frequencies -- 1489.9699 1492.6138 1493.3010 Red. masses -- 1.0888 1.0455 1.0533 Frc consts -- 1.4242 1.3724 1.3839 IR Inten -- 0.4928 2.0378 1.3837 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.01 -0.08 0.41 0.18 0.01 0.02 -0.12 -0.23 2 6 -0.01 -0.01 0.00 -0.04 0.01 0.00 0.01 -0.03 0.00 3 1 0.03 0.15 -0.05 -0.13 0.02 -0.18 0.15 0.39 -0.01 4 1 -0.04 0.02 0.09 0.27 -0.31 0.12 -0.26 0.23 0.16 5 6 0.00 -0.01 0.03 0.00 0.01 0.00 0.01 -0.02 0.01 6 6 0.03 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.02 0.17 0.45 0.00 0.01 0.03 0.05 0.00 -0.09 8 1 -0.27 0.40 -0.04 -0.01 0.03 -0.01 0.03 -0.09 0.01 9 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 10 1 0.06 -0.01 0.01 -0.02 0.01 0.00 -0.08 0.02 -0.03 11 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.03 0.00 -0.02 12 1 0.02 0.05 -0.08 -0.08 -0.02 0.07 -0.21 -0.18 0.37 13 1 0.10 -0.11 -0.12 0.10 0.00 0.02 0.06 0.26 0.32 14 1 0.06 -0.12 0.14 -0.04 -0.12 0.00 -0.21 -0.05 -0.27 15 6 0.00 0.02 0.03 0.03 0.01 -0.02 0.00 0.02 0.01 16 1 -0.21 -0.31 -0.15 -0.10 0.07 -0.28 -0.11 -0.12 -0.11 17 1 -0.04 0.24 -0.01 -0.46 -0.20 0.12 -0.11 0.04 0.02 18 1 0.23 -0.17 -0.29 0.04 -0.07 0.40 0.11 -0.08 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1506.3653 1521.0544 2986.7323 Red. masses -- 1.0572 1.0612 1.0495 Frc consts -- 1.4133 1.4465 5.5163 IR Inten -- 8.9199 5.5015 31.6356 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.06 -0.28 0.46 0.18 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 3 1 0.07 0.44 -0.14 -0.11 0.12 -0.21 0.00 0.00 0.00 4 1 -0.13 0.09 0.23 0.23 -0.29 0.22 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.02 -0.04 0.00 0.02 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 7 1 0.01 0.07 0.19 -0.02 -0.08 -0.21 0.00 -0.01 0.01 8 1 -0.07 0.19 -0.02 0.07 -0.21 0.03 -0.01 0.00 -0.02 9 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.05 12 1 0.07 0.05 -0.11 0.00 -0.01 0.02 0.26 0.70 0.49 13 1 -0.04 -0.08 -0.10 -0.03 0.03 0.04 -0.07 -0.28 0.21 14 1 0.06 0.03 0.07 -0.02 0.04 -0.04 0.18 -0.07 -0.15 15 6 -0.01 0.00 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 16 1 0.25 0.27 0.27 0.03 -0.14 0.17 0.00 0.00 0.00 17 1 0.18 -0.25 -0.02 0.33 0.25 -0.09 0.00 0.00 0.00 18 1 -0.23 0.19 0.21 0.00 0.03 -0.40 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3036.6592 3040.4691 3052.5226 Red. masses -- 1.0854 1.0596 1.0358 Frc consts -- 5.8969 5.7716 5.6863 IR Inten -- 26.1011 12.5192 18.1897 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.02 -0.04 0.02 0.16 -0.42 0.19 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 3 1 -0.01 0.00 0.00 -0.03 0.01 0.02 -0.39 0.14 0.24 4 1 0.01 0.01 0.00 0.04 0.04 0.00 0.44 0.44 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.02 -0.05 -0.04 0.00 0.00 0.00 7 1 -0.08 0.15 -0.07 -0.29 0.55 -0.24 0.02 -0.03 0.01 8 1 0.03 0.02 0.19 0.09 0.07 0.68 -0.01 0.00 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 -0.01 -0.08 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 12 1 0.11 0.28 0.23 -0.02 -0.06 -0.05 0.00 0.00 0.00 13 1 0.16 0.64 -0.55 -0.04 -0.18 0.15 0.00 0.00 0.00 14 1 -0.15 0.03 0.12 0.05 -0.01 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 16 1 0.01 0.00 -0.01 -0.03 0.01 0.02 0.17 -0.06 -0.09 17 1 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.04 0.03 0.21 18 1 0.00 0.00 0.00 0.03 0.03 0.00 -0.16 -0.16 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3057.7443 3090.2822 3121.2630 Red. masses -- 1.0354 1.1038 1.0954 Frc consts -- 5.7040 6.2108 6.2878 IR Inten -- 12.4674 11.3683 23.2985 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.17 -0.08 -0.01 0.02 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.15 -0.05 -0.09 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 -0.17 -0.17 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.03 0.04 -0.08 0.00 0.00 0.00 7 1 -0.03 0.06 -0.02 0.31 -0.60 0.25 0.00 0.00 0.00 8 1 0.01 0.01 0.06 0.09 0.09 0.68 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.01 -0.07 -0.01 -0.02 0.13 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.06 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.11 -0.06 13 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.04 0.20 -0.15 14 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.72 -0.25 -0.56 15 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.42 -0.14 -0.24 0.01 0.00 -0.01 0.01 -0.01 -0.01 17 1 0.11 0.08 0.53 0.00 0.00 -0.02 0.00 0.00 0.01 18 1 -0.38 -0.39 -0.05 -0.01 -0.01 0.00 0.02 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3129.0915 3136.1258 3138.4301 Red. masses -- 1.1019 1.1029 1.1021 Frc consts -- 6.3565 6.3911 6.3959 IR Inten -- 11.1176 26.9661 13.0070 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.34 -0.16 -0.04 0.11 -0.05 -0.23 0.60 -0.29 2 6 -0.06 -0.06 0.03 -0.01 -0.02 0.01 0.05 -0.07 0.00 3 1 0.41 -0.17 -0.26 0.05 -0.02 -0.03 -0.49 0.17 0.31 4 1 0.50 0.49 0.06 0.11 0.11 0.02 0.07 0.05 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 15 6 0.02 0.01 0.00 -0.06 -0.05 -0.05 -0.02 0.01 0.03 16 1 -0.11 0.04 0.06 0.05 -0.03 -0.05 0.23 -0.08 -0.13 17 1 -0.01 -0.01 -0.07 0.12 0.08 0.63 -0.04 -0.03 -0.19 18 1 -0.13 -0.14 -0.02 0.50 0.52 0.06 0.04 0.05 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3142.3111 3190.6701 3834.9890 Red. masses -- 1.1018 1.0886 1.0685 Frc consts -- 6.4100 6.5296 9.2585 IR Inten -- 19.2205 21.2440 35.2792 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.17 0.08 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.25 -0.09 -0.16 -0.03 0.01 0.02 0.00 0.00 0.00 4 1 0.05 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.02 -0.04 0.02 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.01 0.01 0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.07 -0.13 0.97 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 -0.01 -0.03 0.03 0.00 0.00 0.00 14 1 -0.02 0.01 0.01 -0.09 0.03 0.07 0.00 0.00 0.00 15 6 -0.06 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.65 -0.23 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 -0.06 -0.40 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.19 0.21 0.04 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.80 -0.37 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 559.229911481.569091576.20144 X 0.99960 0.01090 0.02595 Y -0.01025 0.99963 -0.02525 Z -0.02621 0.02498 0.99934 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15488 0.05846 0.05495 Rotational constants (GHZ): 3.22719 1.21813 1.14499 Zero-point vibrational energy 478644.6 (Joules/Mol) 114.39880 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.79 104.53 120.89 204.93 320.23 (Kelvin) 330.13 370.41 391.11 411.35 444.55 512.14 536.81 600.46 664.80 699.97 829.67 1083.59 1267.15 1273.49 1342.87 1363.61 1403.93 1428.55 1457.02 1467.93 1566.44 1664.18 1700.60 1746.07 1810.54 1893.42 1909.57 2007.86 2010.87 2023.52 2042.26 2056.54 2125.55 2135.09 2143.73 2147.54 2148.52 2167.32 2188.46 4297.24 4369.07 4374.55 4391.89 4399.41 4446.22 4490.80 4502.06 4512.18 4515.50 4521.08 4590.66 5517.69 Zero-point correction= 0.182306 (Hartree/Particle) Thermal correction to Energy= 0.193260 Thermal correction to Enthalpy= 0.194204 Thermal correction to Gibbs Free Energy= 0.145795 Sum of electronic and zero-point Energies= -386.613066 Sum of electronic and thermal Energies= -386.602112 Sum of electronic and thermal Enthalpies= -386.601168 Sum of electronic and thermal Free Energies= -386.649578 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.273 39.039 101.887 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.659 Vibrational 119.495 33.077 31.662 Vibration 1 0.597 1.973 4.402 Vibration 2 0.599 1.967 4.080 Vibration 3 0.601 1.960 3.795 Vibration 4 0.616 1.911 2.771 Vibration 5 0.648 1.807 1.938 Vibration 6 0.652 1.796 1.883 Vibration 7 0.667 1.750 1.679 Vibration 8 0.675 1.725 1.585 Vibration 9 0.684 1.700 1.498 Vibration 10 0.698 1.657 1.368 Vibration 11 0.731 1.563 1.140 Vibration 12 0.745 1.527 1.067 Vibration 13 0.780 1.433 0.901 Vibration 14 0.820 1.334 0.760 Vibration 15 0.843 1.280 0.693 Vibration 16 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.869525D-67 -67.060718 -154.413009 Total V=0 0.622418D+17 16.794082 38.669804 Vib (Bot) 0.213403D-80 -80.670800 -185.751381 Vib (Bot) 1 0.334570D+01 0.524487 1.207677 Vib (Bot) 2 0.283771D+01 0.452968 1.042998 Vib (Bot) 3 0.244941D+01 0.389061 0.895847 Vib (Bot) 4 0.142667D+01 0.154323 0.355342 Vib (Bot) 5 0.887761D+00 -0.051704 -0.119053 Vib (Bot) 6 0.858587D+00 -0.066216 -0.152467 Vib (Bot) 7 0.755396D+00 -0.121825 -0.280514 Vib (Bot) 8 0.710291D+00 -0.148564 -0.342081 Vib (Bot) 9 0.670357D+00 -0.173694 -0.399945 Vib (Bot) 10 0.612350D+00 -0.213000 -0.490451 Vib (Bot) 11 0.516313D+00 -0.287087 -0.661043 Vib (Bot) 12 0.486924D+00 -0.312539 -0.719648 Vib (Bot) 13 0.421587D+00 -0.375113 -0.863729 Vib (Bot) 14 0.367484D+00 -0.434761 -1.001075 Vib (Bot) 15 0.341849D+00 -0.466165 -1.073386 Vib (Bot) 16 0.265139D+00 -0.576526 -1.327500 Vib (V=0) 0.152757D+04 3.184000 7.331432 Vib (V=0) 1 0.388286D+01 0.589152 1.356572 Vib (V=0) 2 0.338143D+01 0.529100 1.218297 Vib (V=0) 3 0.299992D+01 0.477110 1.098586 Vib (V=0) 4 0.201175D+01 0.303574 0.699004 Vib (V=0) 5 0.151888D+01 0.181524 0.417974 Vib (V=0) 6 0.149357D+01 0.174224 0.401166 Vib (V=0) 7 0.140588D+01 0.147949 0.340665 Vib (V=0) 8 0.136863D+01 0.136285 0.313808 Vib (V=0) 9 0.133629D+01 0.125900 0.289896 Vib (V=0) 10 0.129055D+01 0.110776 0.255070 Vib (V=0) 11 0.121873D+01 0.085909 0.197813 Vib (V=0) 12 0.119792D+01 0.078428 0.180588 Vib (V=0) 13 0.115401D+01 0.062211 0.143247 Vib (V=0) 14 0.112052D+01 0.049420 0.113793 Vib (V=0) 15 0.110569D+01 0.043634 0.100470 Vib (V=0) 16 0.106595D+01 0.027737 0.063866 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.409080D+06 5.611808 12.921666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000562 0.000000620 0.000000052 2 6 -0.000001872 -0.000001688 0.000001047 3 1 0.000001047 0.000000081 -0.000000906 4 1 0.000001004 0.000001200 0.000001902 5 6 0.000005376 0.000002182 0.000002005 6 6 -0.000006089 -0.000002896 0.000002929 7 1 -0.000000020 -0.000001373 -0.000000285 8 1 0.000001200 0.000000687 -0.000001213 9 6 0.000002905 0.000001488 -0.000010503 10 1 -0.000000117 -0.000002227 0.000000617 11 6 0.000000578 -0.000000551 0.000005218 12 1 -0.000000359 -0.000000307 -0.000002613 13 1 -0.000000386 0.000000135 -0.000000863 14 1 0.000001433 -0.000001583 0.000000344 15 6 0.000002153 -0.000000874 -0.000000700 16 1 -0.000000089 -0.000001757 0.000001207 17 1 0.000000135 0.000000810 0.000000697 18 1 -0.000000529 0.000001966 0.000001169 19 8 -0.000002654 -0.000003007 0.000004291 20 8 -0.000004618 0.000006263 -0.000004200 21 1 0.000001466 0.000000830 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010503 RMS 0.000002560 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007817 RMS 0.000001864 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00021 0.00148 0.00267 0.00337 0.00389 Eigenvalues --- 0.00554 0.00827 0.01473 0.04045 0.04183 Eigenvalues --- 0.04428 0.04495 0.04563 0.04620 0.04713 Eigenvalues --- 0.05585 0.05728 0.06575 0.07051 0.07736 Eigenvalues --- 0.10685 0.11566 0.11958 0.12121 0.12491 Eigenvalues --- 0.13066 0.13329 0.13567 0.14072 0.14383 Eigenvalues --- 0.14850 0.17518 0.18087 0.18407 0.18920 Eigenvalues --- 0.20245 0.25254 0.26998 0.28839 0.30863 Eigenvalues --- 0.31127 0.31985 0.32553 0.33240 0.33858 Eigenvalues --- 0.33910 0.33986 0.34201 0.34317 0.34411 Eigenvalues --- 0.34618 0.34781 0.34866 0.35318 0.36064 Eigenvalues --- 0.44340 0.52728 Angle between quadratic step and forces= 79.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018565 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.06116 0.00000 0.00000 0.00001 0.00001 2.06117 R4 2.87698 0.00000 0.00000 0.00000 0.00000 2.87698 R5 2.92046 0.00000 0.00000 0.00003 0.00003 2.92048 R6 2.87528 0.00000 0.00000 0.00000 0.00000 2.87528 R7 2.71725 -0.00001 0.00000 -0.00002 -0.00002 2.71722 R8 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R9 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R10 2.80979 -0.00001 0.00000 -0.00002 -0.00002 2.80977 R11 2.04443 0.00000 0.00000 0.00000 0.00000 2.04444 R12 2.80579 0.00000 0.00000 -0.00001 -0.00001 2.80578 R13 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 R14 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 R15 2.05798 0.00000 0.00000 -0.00001 -0.00001 2.05798 R16 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R18 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 R19 2.69212 -0.00001 0.00000 -0.00002 -0.00002 2.69210 R20 1.81756 0.00000 0.00000 0.00000 0.00000 1.81757 A1 1.88624 0.00000 0.00000 0.00001 0.00001 1.88624 A2 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A3 1.93827 0.00000 0.00000 0.00002 0.00002 1.93829 A4 1.88985 0.00000 0.00000 -0.00001 -0.00001 1.88984 A5 1.92104 0.00000 0.00000 -0.00001 -0.00001 1.92103 A6 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A7 1.95441 0.00000 0.00000 0.00002 0.00002 1.95443 A8 1.93948 0.00000 0.00000 0.00000 0.00000 1.93947 A9 1.93080 0.00000 0.00000 0.00002 0.00002 1.93082 A10 1.94384 0.00000 0.00000 -0.00001 -0.00001 1.94383 A11 1.90585 0.00000 0.00000 -0.00002 -0.00002 1.90583 A12 1.78205 0.00000 0.00000 -0.00001 -0.00001 1.78204 A13 1.86736 0.00000 0.00000 0.00000 0.00000 1.86735 A14 1.86778 0.00000 0.00000 -0.00002 -0.00002 1.86776 A15 2.00089 0.00000 0.00000 0.00001 0.00001 2.00090 A16 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A17 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A18 1.92386 0.00000 0.00000 0.00002 0.00002 1.92388 A19 2.07554 0.00000 0.00000 -0.00003 -0.00003 2.07551 A20 2.12359 0.00001 0.00000 0.00005 0.00005 2.12364 A21 2.08225 0.00000 0.00000 -0.00002 -0.00002 2.08223 A22 1.94521 0.00000 0.00000 0.00001 0.00001 1.94522 A23 1.94666 0.00000 0.00000 0.00002 0.00002 1.94668 A24 1.95744 0.00000 0.00000 -0.00002 -0.00002 1.95742 A25 1.84726 0.00000 0.00000 -0.00002 -0.00002 1.84724 A26 1.87490 0.00000 0.00000 0.00002 0.00002 1.87491 A27 1.88721 0.00000 0.00000 0.00000 0.00000 1.88720 A28 1.91173 0.00000 0.00000 -0.00002 -0.00002 1.91171 A29 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A30 1.93032 0.00000 0.00000 0.00002 0.00002 1.93034 A31 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A32 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A33 1.89670 0.00000 0.00000 0.00001 0.00001 1.89671 A34 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A35 1.76961 0.00000 0.00000 0.00000 0.00000 1.76961 D1 0.95899 0.00000 0.00000 -0.00015 -0.00015 0.95884 D2 -3.13802 0.00000 0.00000 -0.00016 -0.00016 -3.13818 D3 -1.17135 0.00000 0.00000 -0.00016 -0.00016 -1.17151 D4 -1.12911 0.00000 0.00000 -0.00017 -0.00017 -1.12927 D5 1.05707 0.00000 0.00000 -0.00018 -0.00018 1.05689 D6 3.02373 0.00000 0.00000 -0.00017 -0.00017 3.02356 D7 3.07062 0.00000 0.00000 -0.00014 -0.00014 3.07047 D8 -1.02639 0.00000 0.00000 -0.00015 -0.00015 -1.02655 D9 0.94027 0.00000 0.00000 -0.00015 -0.00015 0.94012 D10 -1.05997 0.00000 0.00000 -0.00010 -0.00010 -1.06006 D11 -3.05985 0.00000 0.00000 -0.00009 -0.00009 -3.05994 D12 1.08421 0.00000 0.00000 -0.00011 -0.00011 1.08410 D13 3.03945 0.00000 0.00000 -0.00010 -0.00010 3.03936 D14 1.03958 0.00000 0.00000 -0.00009 -0.00009 1.03949 D15 -1.09956 0.00000 0.00000 -0.00011 -0.00011 -1.09966 D16 1.08458 0.00000 0.00000 -0.00007 -0.00007 1.08451 D17 -0.91529 0.00000 0.00000 -0.00007 -0.00007 -0.91536 D18 -3.05442 0.00000 0.00000 -0.00009 -0.00009 -3.05451 D19 -1.09169 0.00000 0.00000 -0.00013 -0.00013 -1.09181 D20 3.10025 0.00000 0.00000 -0.00011 -0.00011 3.10014 D21 0.99781 0.00000 0.00000 -0.00013 -0.00013 0.99769 D22 1.10039 0.00000 0.00000 -0.00012 -0.00012 1.10028 D23 -0.99086 0.00000 0.00000 -0.00010 -0.00010 -0.99096 D24 -3.09329 0.00000 0.00000 -0.00012 -0.00012 -3.09341 D25 3.13244 0.00000 0.00000 -0.00014 -0.00014 3.13229 D26 1.04119 0.00000 0.00000 -0.00013 -0.00013 1.04106 D27 -1.06125 0.00000 0.00000 -0.00015 -0.00015 -1.06139 D28 1.07468 0.00000 0.00000 0.00001 0.00001 1.07468 D29 -1.08390 0.00000 0.00000 -0.00002 -0.00002 -1.08392 D30 3.13992 0.00000 0.00000 0.00001 0.00001 3.13993 D31 -1.35314 0.00000 0.00000 -0.00004 -0.00004 -1.35318 D32 1.85337 0.00000 0.00000 -0.00001 -0.00001 1.85337 D33 0.75798 0.00000 0.00000 -0.00004 -0.00004 0.75793 D34 -2.31870 0.00000 0.00000 -0.00001 -0.00001 -2.31871 D35 2.82154 0.00000 0.00000 -0.00004 -0.00004 2.82150 D36 -0.25514 0.00000 0.00000 -0.00001 -0.00001 -0.25514 D37 1.19999 0.00000 0.00000 -0.00038 -0.00038 1.19961 D38 -0.86050 0.00000 0.00000 -0.00037 -0.00037 -0.86087 D39 -2.98029 0.00000 0.00000 -0.00037 -0.00037 -2.98066 D40 -1.87644 0.00000 0.00000 -0.00035 -0.00035 -1.87679 D41 2.34626 0.00000 0.00000 -0.00034 -0.00034 2.34592 D42 0.22646 0.00000 0.00000 -0.00033 -0.00033 0.22613 D43 -1.85740 0.00000 0.00000 -0.00008 -0.00008 -1.85749 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.897588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5224 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5454 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4379 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4869 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4848 -DE/DX = 0.0 ! ! R13 R(11,12) 1.098 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R15 R(11,14) 1.089 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4246 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0734 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0644 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0545 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2807 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0672 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2277 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.9796 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.1238 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.6268 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.374 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.1971 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.104 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9916 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0159 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.6427 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.154 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4688 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.2293 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.9199 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6726 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3043 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4525 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5352 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.1529 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.8404 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.4236 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.129 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.534 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6273 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.5992 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7121 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6454 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6731 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.135 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3911 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.9462 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.7953 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -67.1135 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.6931 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.5654 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.2472 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.9335 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.808 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 53.8738 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.7316 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -175.3162 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 62.1206 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.1479 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 59.5633 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -62.9999 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 62.1421 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -52.4425 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -175.0057 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.549 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.6313 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.1706 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 63.0479 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -56.7719 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.2325 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.4754 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6556 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8051 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.5745 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.1031 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.9043 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -77.5292 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 106.1904 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 43.4288 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -132.8515 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 161.6622 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -14.6182 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 68.7542 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -49.303 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -170.7583 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -107.5122 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 134.4305 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 12.9753 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -106.4214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE373\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\06-Jul-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M005\\0,2\H,1.2167274133,-0.2444727556,1.9605037214\C,0.8939970 403,0.6468156262,1.4238379316\H,0.0374632766,1.0665184698,1.9500090586 \H,1.6989190594,1.3827113351,1.4388368234\C,0.5128122689,0.3128306417, -0.0117613372\C,-0.5558244342,-0.8013681731,-0.0822090463\H,-0.1228384 537,-1.6890466813,0.3849728878\H,-0.7058641971,-1.0342112908,-1.139378 5188\C,-1.8531688432,-0.4574496797,0.5576533283\H,-1.9310525053,-0.495 7069619,1.6360348727\C,-3.0605564481,-0.1435970863,-0.2474750572\H,-3. 4354299089,-1.0322610925,-0.7723007739\H,-2.8433271111,0.5944266291,-1 .0268794735\H,-3.8745050536,0.2406096439,0.3656105771\C,0.0665187214,1 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DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 5 days 14 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 19:47:43 2018.