Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307060/Gau-72649.inp" -scrdir="/scratch/10307060/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 72654. 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-p14-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; ---- M014 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.81097 2.02334 -1.36814 6 -0.69426 1.88256 -0.28774 1 0.20503 2.4145 0.03854 1 -1.56009 2.32514 0.21563 6 -0.57237 0.39604 0.06427 6 0.57349 -0.29346 -0.73382 1 0.32235 -0.17415 -1.80078 1 0.53197 -1.36637 -0.50986 6 1.95047 0.22718 -0.4628 1 2.22961 1.19611 -0.87192 6 3.00658 -0.60463 0.18993 1 3.4117 -1.37146 -0.49615 1 2.61538 -1.15304 1.0594 1 3.85565 0.00183 0.52578 6 -0.43418 0.18675 1.57446 1 0.50516 0.62432 1.93027 1 -0.43637 -0.87873 1.82251 1 -1.26626 0.66548 2.1023 8 -1.85377 -0.11197 -0.3935 8 -1.95741 -1.5353 -0.07456 1 -2.09206 -1.89556 -0.96894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.095 estimate D2E/DX2 ! ! R4 R(2,5) 1.5325 estimate D2E/DX2 ! ! R5 R(5,6) 1.5574 estimate D2E/DX2 ! ! R6 R(5,15) 1.5309 estimate D2E/DX2 ! ! R7 R(5,19) 1.4524 estimate D2E/DX2 ! ! R8 R(6,7) 1.1026 estimate D2E/DX2 ! ! R9 R(6,8) 1.0968 estimate D2E/DX2 ! ! R10 R(6,9) 1.4969 estimate D2E/DX2 ! ! R11 R(9,10) 1.0882 estimate D2E/DX2 ! ! R12 R(9,11) 1.4944 estimate D2E/DX2 ! ! R13 R(11,12) 1.1058 estimate D2E/DX2 ! ! R14 R(11,13) 1.0999 estimate D2E/DX2 ! ! R15 R(11,14) 1.0961 estimate D2E/DX2 ! ! R16 R(15,16) 1.0956 estimate D2E/DX2 ! ! R17 R(15,17) 1.094 estimate D2E/DX2 ! ! R18 R(15,18) 1.0955 estimate D2E/DX2 ! ! R19 R(19,20) 1.4623 estimate D2E/DX2 ! ! R20 R(20,21) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6006 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4887 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0739 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4324 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7298 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4493 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.7322 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.493 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.3444 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.2468 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.4361 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.0435 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.2845 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4934 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.472 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.1464 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.3099 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.7606 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.5297 estimate D2E/DX2 ! ! A20 A(6,9,11) 122.3833 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.5901 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.9558 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.8052 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.918 estimate D2E/DX2 ! ! A25 A(12,11,13) 105.9615 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.8564 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.0085 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.0692 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.8943 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.3042 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.4846 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.6744 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.3514 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.5256 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.7651 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.5148 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.974 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.9292 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.5745 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.9366 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.9815 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.9385 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.5503 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 58.4945 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.751 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -174.2137 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 62.9123 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.1497 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 59.687 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -63.187 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 51.6692 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -62.7935 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 174.3325 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.9289 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.0199 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.9816 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 61.3 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -58.7511 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -178.7895 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -176.5641 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 63.3847 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -56.6536 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -177.0699 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 64.8139 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -58.9723 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -74.0308 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 114.1756 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 46.4666 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -125.3271 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 164.3056 estimate D2E/DX2 ! ! D36 D(8,6,9,11) -7.4881 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 73.934 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -44.7924 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -166.1181 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -97.8549 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 143.4187 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 22.093 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -121.4258 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 -0.810967 2.023337 -1.368140 2 6 0 -0.694259 1.882558 -0.287740 3 1 0 0.205027 2.414504 0.038539 4 1 0 -1.560089 2.325144 0.215627 5 6 0 -0.572371 0.396044 0.064269 6 6 0 0.573488 -0.293458 -0.733818 7 1 0 0.322349 -0.174148 -1.800779 8 1 0 0.531967 -1.366374 -0.509861 9 6 0 1.950467 0.227178 -0.462803 10 1 0 2.229610 1.196108 -0.871920 11 6 0 3.006576 -0.604631 0.189933 12 1 0 3.411705 -1.371464 -0.496146 13 1 0 2.615384 -1.153038 1.059402 14 1 0 3.855650 0.001833 0.525781 15 6 0 -0.434184 0.186754 1.574464 16 1 0 0.505155 0.624321 1.930274 17 1 0 -0.436371 -0.878730 1.822510 18 1 0 -1.266256 0.665479 2.102295 19 8 0 -1.853765 -0.111965 -0.393502 20 8 0 -1.957412 -1.535296 -0.074557 21 1 0 -2.092059 -1.895557 -0.968942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095766 0.000000 3 H 1.778764 1.094596 0.000000 4 H 1.777805 1.094953 1.776226 0.000000 5 C 2.181010 1.532479 2.163144 2.172538 0.000000 6 C 2.772475 2.557580 2.839957 3.508657 1.557353 7 H 2.510084 2.748239 3.177731 3.722355 2.145704 8 H 3.745698 3.479731 3.834406 4.304688 2.157616 9 C 3.416334 3.124981 2.842939 4.145568 2.582834 10 H 3.189930 3.059655 2.532264 4.101134 3.060662 11 C 4.889524 4.484469 4.121501 5.425742 3.718333 12 H 5.487805 5.243189 4.990213 6.236206 4.394430 13 H 5.265188 4.688643 4.424855 5.499480 3.681267 14 H 5.426853 4.990052 4.402889 5.901203 4.469426 15 C 3.489115 2.532034 2.780382 2.772510 1.530878 16 H 3.816930 2.818038 2.621735 3.177742 2.166829 17 H 4.329268 3.484878 3.799912 3.756278 2.175995 18 H 3.754329 2.742395 3.079424 2.529890 2.169705 19 O 2.568436 2.309494 3.287602 2.529186 1.452446 20 O 3.956205 3.650031 4.504426 3.891667 2.380690 21 H 4.142256 4.085589 4.986807 4.415938 2.937416 6 7 8 9 10 6 C 0.000000 7 H 1.102593 0.000000 8 H 1.096827 1.769693 0.000000 9 C 1.496857 2.145230 2.133955 0.000000 10 H 2.231730 2.525475 3.095059 1.088174 0.000000 11 C 2.621080 3.369469 2.682099 1.494435 2.230217 12 H 3.045334 3.560864 2.879775 2.166099 2.851487 13 H 2.850238 3.794321 2.617007 2.159680 3.065504 14 H 3.527942 4.234155 3.740510 2.158194 2.454357 15 C 2.564015 3.477766 2.773097 3.136662 3.754915 16 H 2.818577 3.819912 3.149261 2.823733 3.339607 17 H 2.810191 3.768331 2.572048 3.484635 4.321153 18 H 3.513937 4.296816 3.766350 4.137529 4.620455 19 O 2.457705 2.592251 2.697925 3.819948 4.314382 20 O 2.895210 3.166998 2.532791 4.304482 5.062362 21 H 3.118837 3.079703 2.715935 4.593930 5.314568 11 12 13 14 15 11 C 0.000000 12 H 1.105833 0.000000 13 H 1.099890 1.761127 0.000000 14 H 1.096138 1.768436 1.776721 0.000000 15 C 3.792367 4.637492 3.370489 4.420023 0.000000 16 H 3.285760 4.280036 2.893180 3.685907 1.095638 17 H 3.820252 4.519584 3.157655 4.569282 1.093978 18 H 4.850505 5.725762 4.411548 5.399976 1.095503 19 O 4.919962 5.414984 4.813321 5.784069 2.444859 20 O 5.057397 5.388135 4.726780 6.042753 2.829302 21 H 5.385681 5.548840 5.179337 6.419465 3.681505 16 17 18 19 20 16 H 0.000000 17 H 1.776864 0.000000 18 H 1.780220 1.775266 0.000000 19 O 3.392131 2.740008 2.679289 0.000000 20 O 3.840251 2.518632 3.171717 1.462306 0.000000 21 H 4.636891 3.401095 4.083302 1.889210 0.973572 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 -0.810967 2.023337 -1.368140 2 6 0 -0.694259 1.882558 -0.287740 3 1 0 0.205027 2.414504 0.038539 4 1 0 -1.560089 2.325144 0.215627 5 6 0 -0.572371 0.396044 0.064269 6 6 0 0.573488 -0.293458 -0.733818 7 1 0 0.322349 -0.174148 -1.800779 8 1 0 0.531967 -1.366374 -0.509861 9 6 0 1.950467 0.227178 -0.462803 10 1 0 2.229610 1.196108 -0.871920 11 6 0 3.006576 -0.604631 0.189933 12 1 0 3.411705 -1.371464 -0.496146 13 1 0 2.615384 -1.153038 1.059402 14 1 0 3.855650 0.001833 0.525781 15 6 0 -0.434184 0.186754 1.574464 16 1 0 0.505155 0.624321 1.930274 17 1 0 -0.436371 -0.878730 1.822510 18 1 0 -1.266256 0.665479 2.102295 19 8 0 -1.853765 -0.111965 -0.393502 20 8 0 -1.957412 -1.535296 -0.074557 21 1 0 -2.092059 -1.895557 -0.968942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8234561 1.2702652 1.1218880 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 408.1759643947 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 = 408.1627549960 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-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) = -386.793403909 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -- -19.30651 -19.30582 -10.35283 -10.29635 -10.28642 Alpha occ. eigenvalues -- -10.28339 -10.27925 -10.27161 -1.21140 -1.01756 Alpha occ. eigenvalues -- -0.90205 -0.85365 -0.79040 -0.78967 -0.68978 Alpha occ. eigenvalues -- -0.64074 -0.60290 -0.57419 -0.55664 -0.53971 Alpha occ. eigenvalues -- -0.51750 -0.49851 -0.48582 -0.48089 -0.47327 Alpha occ. eigenvalues -- -0.46542 -0.44373 -0.43660 -0.42967 -0.41471 Alpha occ. eigenvalues -- -0.38980 -0.34955 -0.26756 Alpha virt. eigenvalues -- 0.02840 0.03409 0.03721 0.03965 0.05117 Alpha virt. eigenvalues -- 0.05513 0.05596 0.05728 0.06086 0.07703 Alpha virt. eigenvalues -- 0.07971 0.08241 0.08498 0.09108 0.10301 Alpha virt. eigenvalues -- 0.11409 0.11489 0.11811 0.12169 0.12322 Alpha virt. eigenvalues -- 0.13160 0.13341 0.13808 0.14134 0.14420 Alpha virt. eigenvalues -- 0.14598 0.14940 0.15600 0.16019 0.16182 Alpha virt. eigenvalues -- 0.17263 0.17788 0.18247 0.18362 0.18785 Alpha virt. eigenvalues -- 0.19628 0.20350 0.20451 0.21760 0.22096 Alpha virt. eigenvalues -- 0.22910 0.23320 0.23702 0.24209 0.24695 Alpha virt. eigenvalues -- 0.25443 0.26077 0.26529 0.26861 0.27451 Alpha virt. eigenvalues -- 0.27980 0.28310 0.29178 0.29390 0.29793 Alpha virt. eigenvalues -- 0.30037 0.30900 0.31295 0.32096 0.32369 Alpha virt. eigenvalues -- 0.32761 0.33336 0.33655 0.33959 0.34618 Alpha virt. eigenvalues -- 0.35212 0.35589 0.36116 0.36538 0.36765 Alpha virt. eigenvalues -- 0.37645 0.38056 0.38348 0.38657 0.39270 Alpha virt. eigenvalues -- 0.39465 0.40030 0.40382 0.40799 0.40887 Alpha virt. eigenvalues -- 0.41580 0.41912 0.42377 0.42918 0.43315 Alpha virt. eigenvalues -- 0.43792 0.44001 0.44515 0.44747 0.45150 Alpha virt. eigenvalues -- 0.45806 0.46297 0.46661 0.46826 0.48058 Alpha virt. eigenvalues -- 0.48625 0.48993 0.49341 0.49831 0.50241 Alpha virt. eigenvalues -- 0.51149 0.51506 0.51844 0.52474 0.52933 Alpha virt. eigenvalues -- 0.53519 0.53685 0.54335 0.54582 0.55227 Alpha virt. eigenvalues -- 0.55740 0.56090 0.56616 0.57409 0.57646 Alpha virt. eigenvalues -- 0.58284 0.58825 0.59724 0.60489 0.61197 Alpha virt. eigenvalues -- 0.61502 0.62600 0.63071 0.63257 0.63656 Alpha virt. eigenvalues -- 0.65014 0.65236 0.66391 0.67200 0.68385 Alpha virt. eigenvalues -- 0.68967 0.69815 0.70272 0.70751 0.71470 Alpha virt. eigenvalues -- 0.72880 0.72925 0.73470 0.74043 0.75000 Alpha virt. eigenvalues -- 0.75865 0.76707 0.77212 0.77361 0.78152 Alpha virt. eigenvalues -- 0.78990 0.79621 0.79828 0.80420 0.81224 Alpha virt. eigenvalues -- 0.81549 0.82098 0.83284 0.84428 0.84700 Alpha virt. eigenvalues -- 0.85276 0.85780 0.85892 0.86089 0.86906 Alpha virt. eigenvalues -- 0.87830 0.88178 0.89220 0.90261 0.90457 Alpha virt. eigenvalues -- 0.91027 0.91933 0.92083 0.92563 0.92892 Alpha virt. eigenvalues -- 0.93906 0.93993 0.94416 0.95327 0.95647 Alpha virt. eigenvalues -- 0.96074 0.96913 0.97506 0.97840 0.98429 Alpha virt. eigenvalues -- 0.99224 0.99576 1.00502 1.01530 1.01919 Alpha virt. eigenvalues -- 1.02758 1.02946 1.04266 1.04791 1.05110 Alpha virt. eigenvalues -- 1.05441 1.05594 1.07017 1.07745 1.08222 Alpha virt. eigenvalues -- 1.08749 1.09520 1.10163 1.10807 1.11138 Alpha virt. eigenvalues -- 1.12254 1.13079 1.13586 1.14554 1.14960 Alpha virt. eigenvalues -- 1.15598 1.16934 1.17095 1.17711 1.18965 Alpha virt. eigenvalues -- 1.19281 1.19965 1.20445 1.21503 1.22666 Alpha virt. eigenvalues -- 1.22960 1.23904 1.24382 1.25376 1.25557 Alpha virt. eigenvalues -- 1.26414 1.27191 1.27922 1.28154 1.28731 Alpha virt. eigenvalues -- 1.30519 1.30626 1.32198 1.32564 1.33616 Alpha virt. eigenvalues -- 1.33822 1.35103 1.35414 1.35770 1.36178 Alpha virt. eigenvalues -- 1.37185 1.38676 1.40071 1.40994 1.41241 Alpha virt. eigenvalues -- 1.41812 1.42876 1.43077 1.44236 1.44678 Alpha virt. eigenvalues -- 1.45398 1.46709 1.47418 1.48053 1.49152 Alpha virt. eigenvalues -- 1.49232 1.49768 1.50681 1.51642 1.53016 Alpha virt. eigenvalues -- 1.53308 1.54021 1.54658 1.55738 1.56083 Alpha virt. eigenvalues -- 1.56380 1.57017 1.57763 1.58325 1.59086 Alpha virt. eigenvalues -- 1.59838 1.60038 1.61619 1.62101 1.62658 Alpha virt. eigenvalues -- 1.63724 1.63982 1.64822 1.65713 1.65997 Alpha virt. eigenvalues -- 1.67536 1.67894 1.68886 1.69492 1.69857 Alpha virt. eigenvalues -- 1.70326 1.71188 1.71661 1.72743 1.73374 Alpha virt. eigenvalues -- 1.74133 1.74507 1.75298 1.75640 1.77556 Alpha virt. eigenvalues -- 1.78514 1.78527 1.79878 1.80655 1.80777 Alpha virt. eigenvalues -- 1.81428 1.82783 1.83345 1.84346 1.84861 Alpha virt. eigenvalues -- 1.85175 1.86788 1.87390 1.88956 1.89908 Alpha virt. eigenvalues -- 1.90352 1.91700 1.93002 1.93280 1.94698 Alpha virt. eigenvalues -- 1.94986 1.95741 1.96564 1.97457 1.98287 Alpha virt. eigenvalues -- 1.99077 2.00015 2.02111 2.02375 2.03228 Alpha virt. eigenvalues -- 2.04514 2.06270 2.07089 2.08080 2.08824 Alpha virt. eigenvalues -- 2.10019 2.10660 2.11013 2.11899 2.12261 Alpha virt. eigenvalues -- 2.12779 2.15746 2.15831 2.16752 2.17904 Alpha virt. eigenvalues -- 2.18422 2.19841 2.20796 2.21658 2.22400 Alpha virt. eigenvalues -- 2.24015 2.25715 2.26216 2.27618 2.28938 Alpha virt. eigenvalues -- 2.30417 2.30880 2.32517 2.33517 2.34169 Alpha virt. eigenvalues -- 2.35167 2.37846 2.39020 2.40469 2.41076 Alpha virt. eigenvalues -- 2.41474 2.42206 2.43565 2.46751 2.48280 Alpha virt. eigenvalues -- 2.49494 2.52339 2.54515 2.56341 2.58230 Alpha virt. eigenvalues -- 2.59638 2.60339 2.62399 2.65662 2.68573 Alpha virt. eigenvalues -- 2.70955 2.71817 2.74172 2.75722 2.78906 Alpha virt. eigenvalues -- 2.82436 2.83849 2.85513 2.88848 2.92378 Alpha virt. eigenvalues -- 2.93551 2.98726 3.01104 3.03183 3.04086 Alpha virt. eigenvalues -- 3.07110 3.08282 3.12247 3.14190 3.14782 Alpha virt. eigenvalues -- 3.17540 3.19257 3.20540 3.23619 3.24893 Alpha virt. eigenvalues -- 3.25624 3.27243 3.29469 3.31621 3.32258 Alpha virt. eigenvalues -- 3.33893 3.35896 3.36260 3.37837 3.38778 Alpha virt. eigenvalues -- 3.41060 3.41542 3.43189 3.44228 3.44879 Alpha virt. eigenvalues -- 3.46304 3.46793 3.48099 3.49505 3.51303 Alpha virt. eigenvalues -- 3.52114 3.53132 3.53807 3.54970 3.55707 Alpha virt. eigenvalues -- 3.56706 3.57059 3.57803 3.59496 3.60502 Alpha virt. eigenvalues -- 3.61791 3.63351 3.64842 3.65694 3.66406 Alpha virt. eigenvalues -- 3.66582 3.67085 3.68464 3.69800 3.70221 Alpha virt. eigenvalues -- 3.70928 3.73237 3.74614 3.75765 3.76428 Alpha virt. eigenvalues -- 3.78362 3.79580 3.79913 3.80310 3.81883 Alpha virt. eigenvalues -- 3.82749 3.83955 3.85282 3.85881 3.88257 Alpha virt. eigenvalues -- 3.89384 3.89584 3.91518 3.91792 3.92911 Alpha virt. eigenvalues -- 3.93774 3.95058 3.96059 3.97257 3.97871 Alpha virt. eigenvalues -- 3.98724 4.01914 4.02111 4.04391 4.05665 Alpha virt. eigenvalues -- 4.06140 4.06727 4.07889 4.08267 4.09781 Alpha virt. eigenvalues -- 4.10957 4.12537 4.14688 4.16582 4.17277 Alpha virt. eigenvalues -- 4.19178 4.20048 4.21147 4.21499 4.23058 Alpha virt. eigenvalues -- 4.24055 4.24901 4.26637 4.27321 4.29121 Alpha virt. eigenvalues -- 4.30700 4.31416 4.32704 4.35587 4.38831 Alpha virt. eigenvalues -- 4.39440 4.40705 4.41189 4.43597 4.43995 Alpha virt. eigenvalues -- 4.47644 4.48297 4.49821 4.51274 4.52858 Alpha virt. eigenvalues -- 4.53885 4.54399 4.55375 4.57099 4.59876 Alpha virt. eigenvalues -- 4.60497 4.61074 4.61961 4.63680 4.64099 Alpha virt. eigenvalues -- 4.65973 4.66563 4.67842 4.69525 4.69667 Alpha virt. eigenvalues -- 4.71610 4.72181 4.74786 4.76273 4.79375 Alpha virt. eigenvalues -- 4.79865 4.81504 4.82456 4.82947 4.85569 Alpha virt. eigenvalues -- 4.88297 4.89863 4.91819 4.93421 4.93847 Alpha virt. eigenvalues -- 4.96655 4.96857 4.97007 4.99768 5.00695 Alpha virt. eigenvalues -- 5.02726 5.04022 5.05427 5.06534 5.09326 Alpha virt. eigenvalues -- 5.09722 5.10765 5.11550 5.12789 5.13412 Alpha virt. eigenvalues -- 5.15947 5.16983 5.19374 5.19910 5.22247 Alpha virt. eigenvalues -- 5.23055 5.23759 5.26227 5.27033 5.28931 Alpha virt. eigenvalues -- 5.29721 5.33208 5.33418 5.35307 5.36585 Alpha virt. eigenvalues -- 5.39203 5.39517 5.41234 5.43933 5.45635 Alpha virt. eigenvalues -- 5.47657 5.50566 5.51591 5.52460 5.55069 Alpha virt. eigenvalues -- 5.56484 5.60778 5.63196 5.64404 5.66219 Alpha virt. eigenvalues -- 5.71527 5.80148 5.81897 5.82847 5.85774 Alpha virt. eigenvalues -- 5.86577 5.87301 5.90929 5.93438 5.94094 Alpha virt. eigenvalues -- 5.96228 6.00107 6.01025 6.05460 6.06153 Alpha virt. eigenvalues -- 6.07752 6.11241 6.20848 6.33331 6.33608 Alpha virt. eigenvalues -- 6.34884 6.38794 6.45440 6.53677 6.54709 Alpha virt. eigenvalues -- 6.56583 6.61056 6.64860 6.67363 6.68712 Alpha virt. eigenvalues -- 6.70863 6.74677 6.76845 6.78333 6.83704 Alpha virt. eigenvalues -- 6.89212 6.91798 6.95828 6.98803 7.00660 Alpha virt. eigenvalues -- 7.10716 7.13556 7.19067 7.25950 7.38710 Alpha virt. eigenvalues -- 7.52450 7.57251 7.73569 7.86366 8.15716 Alpha virt. eigenvalues -- 8.37959 15.06114 15.54318 16.07537 16.94387 Alpha virt. eigenvalues -- 17.26556 17.79252 18.48299 19.53960 Beta occ. eigenvalues -- -19.30642 -19.30578 -10.35173 -10.28726 -10.28523 Beta occ. eigenvalues -- -10.28413 -10.27924 -10.27155 -1.21118 -1.01698 Beta occ. eigenvalues -- -0.89103 -0.84456 -0.78970 -0.78777 -0.67414 Beta occ. eigenvalues -- -0.63142 -0.60156 -0.57078 -0.55260 -0.53512 Beta occ. eigenvalues -- -0.51418 -0.48902 -0.48179 -0.47636 -0.47237 Beta occ. eigenvalues -- -0.46371 -0.44085 -0.43266 -0.42442 -0.41228 Beta occ. eigenvalues -- -0.38918 -0.34593 Beta virt. eigenvalues -- 0.01943 0.03169 0.03578 0.03942 0.04174 Beta virt. eigenvalues -- 0.05412 0.05760 0.05844 0.05903 0.06318 Beta virt. eigenvalues -- 0.07968 0.08164 0.08471 0.08642 0.09259 Beta virt. eigenvalues -- 0.10505 0.11546 0.11698 0.11934 0.12343 Beta virt. eigenvalues -- 0.12503 0.13389 0.13548 0.13936 0.14243 Beta virt. eigenvalues -- 0.14535 0.14752 0.15139 0.15809 0.16245 Beta virt. eigenvalues -- 0.16462 0.17375 0.18041 0.18365 0.18573 Beta virt. eigenvalues -- 0.18972 0.19727 0.20454 0.20641 0.21920 Beta virt. eigenvalues -- 0.22226 0.23144 0.23565 0.23923 0.24341 Beta virt. eigenvalues -- 0.24811 0.25710 0.26306 0.26707 0.27026 Beta virt. eigenvalues -- 0.27606 0.28100 0.28516 0.29433 0.29693 Beta virt. eigenvalues -- 0.29990 0.30324 0.30997 0.31474 0.32178 Beta virt. eigenvalues -- 0.32561 0.32969 0.33514 0.33886 0.34258 Beta virt. eigenvalues -- 0.34905 0.35264 0.35736 0.36269 0.36681 Beta virt. eigenvalues -- 0.36917 0.37695 0.38177 0.38575 0.38827 Beta virt. eigenvalues -- 0.39352 0.39682 0.40208 0.40520 0.40967 Beta virt. eigenvalues -- 0.41212 0.41670 0.41973 0.42674 0.43062 Beta virt. eigenvalues -- 0.43548 0.43947 0.44290 0.44585 0.44874 Beta virt. eigenvalues -- 0.45294 0.45959 0.46475 0.46736 0.46879 Beta virt. eigenvalues -- 0.48301 0.48699 0.49073 0.49444 0.49913 Beta virt. eigenvalues -- 0.50373 0.51311 0.51559 0.51949 0.52512 Beta virt. eigenvalues -- 0.53100 0.53631 0.53849 0.54457 0.54664 Beta virt. eigenvalues -- 0.55365 0.55830 0.56212 0.56667 0.57511 Beta virt. eigenvalues -- 0.57713 0.58524 0.58994 0.59741 0.60610 Beta virt. eigenvalues -- 0.61309 0.61666 0.62739 0.63223 0.63362 Beta virt. eigenvalues -- 0.63683 0.65079 0.65181 0.66574 0.67314 Beta virt. eigenvalues -- 0.68389 0.68975 0.69866 0.70317 0.70722 Beta virt. eigenvalues -- 0.71611 0.72889 0.73026 0.73904 0.74224 Beta virt. eigenvalues -- 0.75063 0.75925 0.76860 0.77291 0.77546 Beta virt. eigenvalues -- 0.78199 0.79045 0.79651 0.79915 0.80498 Beta virt. eigenvalues -- 0.81267 0.81577 0.82188 0.83271 0.84540 Beta virt. eigenvalues -- 0.84761 0.85440 0.85829 0.85980 0.86112 Beta virt. eigenvalues -- 0.86939 0.87941 0.88213 0.89299 0.90281 Beta virt. eigenvalues -- 0.90488 0.91157 0.91937 0.92174 0.92639 Beta virt. eigenvalues -- 0.92944 0.93940 0.94228 0.94564 0.95408 Beta virt. eigenvalues -- 0.95674 0.96175 0.96964 0.97594 0.98030 Beta virt. eigenvalues -- 0.98518 0.99227 0.99673 1.00492 1.01602 Beta virt. eigenvalues -- 1.02186 1.02796 1.02995 1.04386 1.04866 Beta virt. eigenvalues -- 1.05179 1.05450 1.05649 1.07113 1.07816 Beta virt. eigenvalues -- 1.08280 1.08870 1.09552 1.10344 1.10812 Beta virt. eigenvalues -- 1.11209 1.12267 1.13121 1.13591 1.14607 Beta virt. eigenvalues -- 1.15033 1.15681 1.17039 1.17156 1.17733 Beta virt. eigenvalues -- 1.18998 1.19342 1.20020 1.20478 1.21554 Beta virt. eigenvalues -- 1.22785 1.23012 1.23924 1.24501 1.25460 Beta virt. eigenvalues -- 1.25600 1.26370 1.27177 1.28014 1.28287 Beta virt. eigenvalues -- 1.28709 1.30591 1.30799 1.32238 1.32608 Beta virt. eigenvalues -- 1.33626 1.33853 1.35213 1.35594 1.35870 Beta virt. eigenvalues -- 1.36175 1.37213 1.38800 1.40149 1.41029 Beta virt. eigenvalues -- 1.41506 1.41866 1.43000 1.43115 1.44292 Beta virt. eigenvalues -- 1.44811 1.45414 1.46792 1.47508 1.48097 Beta virt. eigenvalues -- 1.49221 1.49471 1.49823 1.50769 1.51769 Beta virt. eigenvalues -- 1.53089 1.53393 1.54084 1.54702 1.55851 Beta virt. eigenvalues -- 1.56390 1.56510 1.57068 1.57895 1.58362 Beta virt. eigenvalues -- 1.59305 1.59895 1.60231 1.61703 1.62163 Beta virt. eigenvalues -- 1.62737 1.63932 1.64147 1.64934 1.65941 Beta virt. eigenvalues -- 1.66132 1.67574 1.67969 1.68898 1.69587 Beta virt. eigenvalues -- 1.69983 1.70369 1.71363 1.71740 1.72870 Beta virt. eigenvalues -- 1.73458 1.74195 1.74606 1.75571 1.75874 Beta virt. eigenvalues -- 1.77605 1.78648 1.78810 1.80197 1.80793 Beta virt. eigenvalues -- 1.80908 1.81570 1.82876 1.83533 1.84531 Beta virt. eigenvalues -- 1.85070 1.85464 1.87007 1.87479 1.89182 Beta virt. eigenvalues -- 1.90076 1.90473 1.91958 1.93112 1.93408 Beta virt. eigenvalues -- 1.94872 1.95221 1.95862 1.96951 1.97504 Beta virt. eigenvalues -- 1.98554 1.99182 2.00066 2.02159 2.02567 Beta virt. eigenvalues -- 2.03291 2.04729 2.06526 2.07166 2.08223 Beta virt. eigenvalues -- 2.08859 2.10134 2.10700 2.11159 2.11989 Beta virt. eigenvalues -- 2.12490 2.13022 2.15766 2.16008 2.16831 Beta virt. eigenvalues -- 2.18200 2.18660 2.20050 2.20995 2.21762 Beta virt. eigenvalues -- 2.22676 2.24111 2.25879 2.26460 2.27734 Beta virt. eigenvalues -- 2.29144 2.30497 2.30907 2.32632 2.33662 Beta virt. eigenvalues -- 2.34437 2.35272 2.38043 2.39125 2.40549 Beta virt. eigenvalues -- 2.41141 2.41677 2.42369 2.43684 2.46897 Beta virt. eigenvalues -- 2.48457 2.49887 2.52531 2.54640 2.56466 Beta virt. eigenvalues -- 2.58311 2.59775 2.60730 2.62853 2.65767 Beta virt. eigenvalues -- 2.68647 2.71041 2.72030 2.74382 2.75961 Beta virt. eigenvalues -- 2.79058 2.82653 2.83928 2.85699 2.89106 Beta virt. eigenvalues -- 2.92596 2.93711 2.98898 3.01272 3.03384 Beta virt. eigenvalues -- 3.04404 3.07442 3.09498 3.12487 3.14611 Beta virt. eigenvalues -- 3.15861 3.17768 3.19683 3.22343 3.23918 Beta virt. eigenvalues -- 3.25623 3.25985 3.27604 3.30346 3.32434 Beta virt. eigenvalues -- 3.32797 3.34419 3.36122 3.36718 3.38180 Beta virt. eigenvalues -- 3.39344 3.41468 3.41791 3.43570 3.44664 Beta virt. eigenvalues -- 3.45113 3.46940 3.47347 3.48402 3.49819 Beta virt. eigenvalues -- 3.51437 3.52745 3.53460 3.54521 3.55557 Beta virt. eigenvalues -- 3.56231 3.57140 3.57412 3.58022 3.59954 Beta virt. eigenvalues -- 3.60916 3.61946 3.63580 3.65248 3.65967 Beta virt. eigenvalues -- 3.66622 3.67114 3.67593 3.68876 3.70124 Beta virt. eigenvalues -- 3.70749 3.71462 3.73635 3.75078 3.76018 Beta virt. eigenvalues -- 3.76934 3.78767 3.79896 3.80383 3.80575 Beta virt. eigenvalues -- 3.82182 3.83183 3.84372 3.85893 3.86400 Beta virt. eigenvalues -- 3.88658 3.89757 3.89978 3.91902 3.92162 Beta virt. eigenvalues -- 3.93227 3.94061 3.95297 3.96364 3.97686 Beta virt. eigenvalues -- 3.98259 3.99044 4.02461 4.02834 4.04714 Beta virt. eigenvalues -- 4.05885 4.06445 4.07153 4.08101 4.08533 Beta virt. eigenvalues -- 4.10282 4.11251 4.12760 4.15200 4.16773 Beta virt. eigenvalues -- 4.17642 4.19453 4.20362 4.21473 4.22115 Beta virt. eigenvalues -- 4.23265 4.24217 4.25347 4.26804 4.27401 Beta virt. eigenvalues -- 4.29405 4.30980 4.31988 4.32865 4.36035 Beta virt. eigenvalues -- 4.39376 4.39647 4.41201 4.41374 4.43976 Beta virt. eigenvalues -- 4.44163 4.47822 4.48358 4.50173 4.51828 Beta virt. eigenvalues -- 4.53005 4.54200 4.54810 4.55714 4.57407 Beta virt. eigenvalues -- 4.60168 4.60680 4.61430 4.62255 4.63840 Beta virt. eigenvalues -- 4.64275 4.66136 4.66726 4.68162 4.69717 Beta virt. eigenvalues -- 4.69828 4.71901 4.72474 4.74954 4.76391 Beta virt. eigenvalues -- 4.79518 4.80047 4.81833 4.82743 4.83196 Beta virt. eigenvalues -- 4.85694 4.88408 4.90071 4.92101 4.93837 Beta virt. eigenvalues -- 4.94258 4.96788 4.97299 4.97328 5.00161 Beta virt. eigenvalues -- 5.00861 5.02936 5.04240 5.05702 5.06741 Beta virt. eigenvalues -- 5.09717 5.10162 5.10971 5.11739 5.13200 Beta virt. eigenvalues -- 5.13596 5.16141 5.17249 5.19528 5.20172 Beta virt. eigenvalues -- 5.22492 5.23232 5.24193 5.26527 5.27152 Beta virt. eigenvalues -- 5.29011 5.29849 5.33357 5.33612 5.35574 Beta virt. eigenvalues -- 5.36736 5.39351 5.39691 5.41530 5.44095 Beta virt. eigenvalues -- 5.45850 5.47784 5.50822 5.51886 5.52687 Beta virt. eigenvalues -- 5.55256 5.56566 5.60876 5.63324 5.64572 Beta virt. eigenvalues -- 5.66549 5.71921 5.80364 5.81992 5.83033 Beta virt. eigenvalues -- 5.85851 5.86749 5.87471 5.91221 5.93671 Beta virt. eigenvalues -- 5.94148 5.96372 6.00238 6.01299 6.05628 Beta virt. eigenvalues -- 6.06197 6.07955 6.11417 6.20881 6.33367 Beta virt. eigenvalues -- 6.33816 6.35340 6.38889 6.45455 6.53883 Beta virt. eigenvalues -- 6.54789 6.56649 6.61125 6.64881 6.67384 Beta virt. eigenvalues -- 6.68728 6.70877 6.74696 6.76871 6.78375 Beta virt. eigenvalues -- 6.83719 6.89232 6.91804 6.95838 6.98822 Beta virt. eigenvalues -- 7.00672 7.10735 7.13570 7.19078 7.25966 Beta virt. eigenvalues -- 7.38735 7.52477 7.57267 7.73587 7.86382 Beta virt. eigenvalues -- 8.15726 8.37968 15.06122 15.54338 16.09255 Beta virt. eigenvalues -- 16.94429 17.26659 17.79268 18.48574 19.54116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.394950 0.429151 -0.013946 0.010036 -0.070990 -0.033386 2 C 0.429151 6.694020 0.406185 0.469346 -0.673967 -0.063258 3 H -0.013946 0.406185 0.366343 -0.011091 -0.046147 0.002653 4 H 0.010036 0.469346 -0.011091 0.411117 -0.079131 0.016499 5 C -0.070990 -0.673967 -0.046147 -0.079131 6.502599 -0.313049 6 C -0.033386 -0.063258 0.002653 0.016499 -0.313049 6.120217 7 H -0.020206 -0.043324 0.005231 -0.006589 -0.057153 0.450337 8 H -0.000817 0.005382 -0.001786 0.002688 -0.089066 0.504549 9 C -0.008321 -0.037828 -0.017728 0.004695 0.206714 -0.271530 10 H 0.004414 0.003678 -0.011295 0.002665 0.001958 -0.034577 11 C 0.002125 0.007856 0.002666 -0.000480 0.004753 0.025249 12 H 0.000276 0.001144 -0.000160 0.000053 -0.004543 0.006836 13 H 0.000159 -0.002813 0.000002 -0.000112 0.026813 -0.029051 14 H -0.000026 0.001963 0.000374 -0.000096 -0.008076 0.003509 15 C 0.025034 0.020072 -0.011535 -0.051138 -0.533562 -0.016885 16 H 0.000104 -0.025608 -0.003274 -0.000743 0.098417 -0.019141 17 H 0.002783 0.029493 0.000900 -0.002049 -0.093039 -0.040509 18 H -0.000708 -0.025661 0.000209 -0.016574 -0.190050 0.015579 19 O 0.016910 0.023230 -0.001801 0.020897 -0.527129 0.168186 20 O -0.002872 0.003757 0.001633 -0.006056 -0.077311 -0.027602 21 H -0.000559 0.004838 0.000578 -0.000544 -0.013443 0.021331 7 8 9 10 11 12 1 H -0.020206 -0.000817 -0.008321 0.004414 0.002125 0.000276 2 C -0.043324 0.005382 -0.037828 0.003678 0.007856 0.001144 3 H 0.005231 -0.001786 -0.017728 -0.011295 0.002666 -0.000160 4 H -0.006589 0.002688 0.004695 0.002665 -0.000480 0.000053 5 C -0.057153 -0.089066 0.206714 0.001958 0.004753 -0.004543 6 C 0.450337 0.504549 -0.271530 -0.034577 0.025249 0.006836 7 H 0.561036 -0.036392 -0.158265 -0.026357 0.010061 0.000787 8 H -0.036392 0.541210 -0.059049 0.019807 0.000845 -0.003293 9 C -0.158265 -0.059049 6.906921 0.323852 -0.146441 -0.057570 10 H -0.026357 0.019807 0.323852 0.530540 -0.076774 -0.002056 11 C 0.010061 0.000845 -0.146441 -0.076774 5.854519 0.404067 12 H 0.000787 -0.003293 -0.057570 -0.002056 0.404067 0.343824 13 H 0.001878 -0.004168 0.020481 -0.002864 0.331472 0.003760 14 H 0.001838 -0.001323 -0.040882 -0.012784 0.456259 0.008838 15 C 0.014098 -0.035893 -0.094210 0.005286 0.002128 0.003140 16 H -0.003149 0.008188 -0.000254 0.004808 -0.001495 -0.001166 17 H -0.001027 -0.021866 -0.004988 -0.001348 0.000334 0.000637 18 H 0.004798 -0.003579 0.000032 -0.001174 0.000371 0.000301 19 O -0.010810 0.007548 0.001709 0.000965 -0.000376 -0.000535 20 O -0.000056 0.003172 0.000747 0.001107 -0.000502 0.000400 21 H 0.001216 0.000219 -0.004446 -0.000278 -0.000620 0.000046 13 14 15 16 17 18 1 H 0.000159 -0.000026 0.025034 0.000104 0.002783 -0.000708 2 C -0.002813 0.001963 0.020072 -0.025608 0.029493 -0.025661 3 H 0.000002 0.000374 -0.011535 -0.003274 0.000900 0.000209 4 H -0.000112 -0.000096 -0.051138 -0.000743 -0.002049 -0.016574 5 C 0.026813 -0.008076 -0.533562 0.098417 -0.093039 -0.190050 6 C -0.029051 0.003509 -0.016885 -0.019141 -0.040509 0.015579 7 H 0.001878 0.001838 0.014098 -0.003149 -0.001027 0.004798 8 H -0.004168 -0.001323 -0.035893 0.008188 -0.021866 -0.003579 9 C 0.020481 -0.040882 -0.094210 -0.000254 -0.004988 0.000032 10 H -0.002864 -0.012784 0.005286 0.004808 -0.001348 -0.001174 11 C 0.331472 0.456259 0.002128 -0.001495 0.000334 0.000371 12 H 0.003760 0.008838 0.003140 -0.001166 0.000637 0.000301 13 H 0.347671 -0.006757 -0.002235 -0.001232 0.002106 -0.000269 14 H -0.006757 0.360060 0.002290 0.000691 0.000273 0.000060 15 C -0.002235 0.002290 6.585312 0.270459 0.439489 0.571436 16 H -0.001232 0.000691 0.270459 0.405644 -0.026035 -0.042385 17 H 0.002106 0.000273 0.439489 -0.026035 0.391536 0.002090 18 H -0.000269 0.000060 0.571436 -0.042385 0.002090 0.497164 19 O -0.000518 0.000316 0.079450 -0.010664 0.007495 0.025999 20 O -0.001032 -0.000088 0.001630 0.006122 -0.018695 -0.005397 21 H -0.000504 -0.000013 0.001559 -0.000938 0.003518 0.000874 19 20 21 1 H 0.016910 -0.002872 -0.000559 2 C 0.023230 0.003757 0.004838 3 H -0.001801 0.001633 0.000578 4 H 0.020897 -0.006056 -0.000544 5 C -0.527129 -0.077311 -0.013443 6 C 0.168186 -0.027602 0.021331 7 H -0.010810 -0.000056 0.001216 8 H 0.007548 0.003172 0.000219 9 C 0.001709 0.000747 -0.004446 10 H 0.000965 0.001107 -0.000278 11 C -0.000376 -0.000502 -0.000620 12 H -0.000535 0.000400 0.000046 13 H -0.000518 -0.001032 -0.000504 14 H 0.000316 -0.000088 -0.000013 15 C 0.079450 0.001630 0.001559 16 H -0.010664 0.006122 -0.000938 17 H 0.007495 -0.018695 0.003518 18 H 0.025999 -0.005397 0.000874 19 O 8.917809 -0.110136 0.013944 20 O -0.110136 8.362353 0.182603 21 H 0.013944 0.182603 0.624594 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001117 0.000120 -0.001460 0.000803 0.000536 -0.001281 2 C 0.000120 0.022740 0.007939 -0.006426 -0.021501 -0.000659 3 H -0.001460 0.007939 -0.000347 0.000362 -0.006232 -0.003151 4 H 0.000803 -0.006426 0.000362 0.000141 0.004240 -0.000633 5 C 0.000536 -0.021501 -0.006232 0.004240 0.070991 0.046764 6 C -0.001281 -0.000659 -0.003151 -0.000633 0.046764 -0.100967 7 H -0.000131 -0.004744 -0.003758 0.001638 0.017879 0.010367 8 H 0.000476 0.000831 0.000736 -0.000417 -0.012636 0.018482 9 C 0.001106 -0.005413 0.000409 0.002344 -0.042208 -0.065235 10 H 0.000557 0.004454 0.003831 -0.000669 -0.014366 0.001205 11 C -0.000052 -0.000094 -0.000395 0.000086 -0.003677 0.028331 12 H -0.000008 -0.000435 -0.000223 0.000046 0.001302 0.004475 13 H 0.000013 0.000673 0.000138 0.000009 -0.003047 0.002646 14 H -0.000023 -0.000329 -0.000063 -0.000027 0.001899 -0.000208 15 C 0.000036 0.004982 0.001474 -0.001081 -0.004948 -0.006972 16 H 0.000162 -0.000015 0.000501 -0.000392 -0.001744 -0.000065 17 H 0.000102 0.000713 0.000401 -0.000435 -0.002602 -0.000894 18 H -0.000289 -0.001439 -0.001391 0.002061 0.003078 -0.001011 19 O -0.001066 0.003858 0.000739 -0.000689 -0.005894 0.000764 20 O 0.000036 0.000298 0.000120 -0.000121 0.000280 -0.000555 21 H 0.000027 0.000075 0.000017 -0.000001 -0.000737 0.000375 7 8 9 10 11 12 1 H -0.000131 0.000476 0.001106 0.000557 -0.000052 -0.000008 2 C -0.004744 0.000831 -0.005413 0.004454 -0.000094 -0.000435 3 H -0.003758 0.000736 0.000409 0.003831 -0.000395 -0.000223 4 H 0.001638 -0.000417 0.002344 -0.000669 0.000086 0.000046 5 C 0.017879 -0.012636 -0.042208 -0.014366 -0.003677 0.001302 6 C 0.010367 0.018482 -0.065235 0.001205 0.028331 0.004475 7 H 0.026478 0.008019 0.000802 0.002070 0.000691 -0.000014 8 H 0.008019 0.006217 -0.052222 0.000811 0.006240 0.000478 9 C 0.000802 -0.052222 1.383707 -0.053968 -0.081112 -0.010678 10 H 0.002070 0.000811 -0.053968 -0.079839 0.003256 0.000490 11 C 0.000691 0.006240 -0.081112 0.003256 -0.016146 0.022215 12 H -0.000014 0.000478 -0.010678 0.000490 0.022215 0.033651 13 H 0.000189 0.000198 -0.011538 -0.000481 0.004444 -0.001594 14 H -0.000250 0.000412 0.010401 -0.000457 0.001760 -0.000515 15 C -0.000986 0.003167 0.000774 0.000951 0.001437 -0.000356 16 H 0.000076 0.000064 -0.004236 0.000276 0.001295 0.000123 17 H 0.000005 -0.000013 -0.004369 0.000151 0.000718 0.000027 18 H 0.000142 0.000049 0.005334 0.000034 -0.000749 -0.000002 19 O -0.005281 0.001848 0.002682 0.000495 -0.000119 -0.000102 20 O -0.000261 -0.000595 -0.000045 0.000031 0.000077 -0.000007 21 H 0.000086 -0.000318 -0.000112 -0.000007 0.000073 0.000006 13 14 15 16 17 18 1 H 0.000013 -0.000023 0.000036 0.000162 0.000102 -0.000289 2 C 0.000673 -0.000329 0.004982 -0.000015 0.000713 -0.001439 3 H 0.000138 -0.000063 0.001474 0.000501 0.000401 -0.001391 4 H 0.000009 -0.000027 -0.001081 -0.000392 -0.000435 0.002061 5 C -0.003047 0.001899 -0.004948 -0.001744 -0.002602 0.003078 6 C 0.002646 -0.000208 -0.006972 -0.000065 -0.000894 -0.001011 7 H 0.000189 -0.000250 -0.000986 0.000076 0.000005 0.000142 8 H 0.000198 0.000412 0.003167 0.000064 -0.000013 0.000049 9 C -0.011538 0.010401 0.000774 -0.004236 -0.004369 0.005334 10 H -0.000481 -0.000457 0.000951 0.000276 0.000151 0.000034 11 C 0.004444 0.001760 0.001437 0.001295 0.000718 -0.000749 12 H -0.001594 -0.000515 -0.000356 0.000123 0.000027 -0.000002 13 H 0.016772 0.001428 0.001392 -0.000034 0.000011 -0.000016 14 H 0.001428 0.001511 -0.000466 -0.000062 -0.000019 -0.000064 15 C 0.001392 -0.000466 0.018926 0.000955 0.000497 -0.003270 16 H -0.000034 -0.000062 0.000955 -0.001096 0.000025 -0.000203 17 H 0.000011 -0.000019 0.000497 0.000025 0.004931 -0.002429 18 H -0.000016 -0.000064 -0.003270 -0.000203 -0.002429 0.003531 19 O -0.000009 -0.000008 -0.003103 0.000215 0.000393 -0.002463 20 O 0.000029 0.000003 0.000234 -0.000170 0.000133 0.000106 21 H 0.000000 0.000003 0.000140 0.000005 0.000060 0.000003 19 20 21 1 H -0.001066 0.000036 0.000027 2 C 0.003858 0.000298 0.000075 3 H 0.000739 0.000120 0.000017 4 H -0.000689 -0.000121 -0.000001 5 C -0.005894 0.000280 -0.000737 6 C 0.000764 -0.000555 0.000375 7 H -0.005281 -0.000261 0.000086 8 H 0.001848 -0.000595 -0.000318 9 C 0.002682 -0.000045 -0.000112 10 H 0.000495 0.000031 -0.000007 11 C -0.000119 0.000077 0.000073 12 H -0.000102 -0.000007 0.000006 13 H -0.000009 0.000029 0.000000 14 H -0.000008 0.000003 0.000003 15 C -0.003103 0.000234 0.000140 16 H 0.000215 -0.000170 0.000005 17 H 0.000393 0.000133 0.000060 18 H -0.002463 0.000106 0.000003 19 O 0.010878 -0.001180 0.000162 20 O -0.001180 0.001681 0.000588 21 H 0.000162 0.000588 -0.000575 Mulliken charges and spin densities: 1 2 1 H 0.265889 0.000777 2 C -1.227655 0.005625 3 H 0.331988 -0.000354 4 H 0.236609 0.000841 5 C 1.935402 0.027376 6 C -0.485957 -0.068221 7 H 0.312050 0.053017 8 H 0.163624 -0.018174 9 C -0.563638 1.076423 10 H 0.270426 -0.131176 11 C -0.876015 -0.031719 12 H 0.295215 0.048880 13 H 0.317214 0.011223 14 H 0.233575 0.014926 15 C -1.275924 0.013784 16 H 0.341653 -0.004321 17 H 0.328902 -0.002594 18 H 0.166885 0.001012 19 O -0.622489 0.002119 20 O -0.313776 0.000684 21 H 0.166024 -0.000132 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.393169 0.006889 5 C 1.935402 0.027376 6 C -0.010282 -0.033378 9 C -0.293213 0.945248 11 C -0.030011 0.043310 15 C -0.438485 0.007881 19 O -0.622489 0.002119 20 O -0.147753 0.000553 Electronic spatial extent (au): = 1200.5899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4581 Y= -0.0083 Z= -0.7990 Tot= 1.6627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0652 YY= -48.3017 ZZ= -49.7273 XY= 0.5575 XZ= 2.1289 YZ= 2.6638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3671 YY= 2.3964 ZZ= 0.9707 XY= 0.5575 XZ= 2.1289 YZ= 2.6638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0583 YYY= -11.6448 ZZZ= -4.4662 XYY= -9.7247 XXY= -3.2215 XXZ= -3.9054 XZZ= -10.2115 YZZ= -5.3680 YYZ= -7.1719 XYZ= -7.1955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -959.7384 YYYY= -369.9109 ZZZZ= -255.1623 XXXY= 22.1065 XXXZ= 17.8883 YYYX= 26.4202 YYYZ= 13.9288 ZZZX= 9.5261 ZZZY= 3.6671 XXYY= -206.9208 XXZZ= -196.0730 YYZZ= -98.0865 XXYZ= 19.1364 YYXZ= 13.1435 ZZXY= 10.6912 N-N= 4.081627549960D+02 E-N=-1.718763975701D+03 KE= 3.841614267106D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00015 0.67726 0.24166 0.22591 2 C(13) -0.00048 -0.54425 -0.19420 -0.18154 3 H(1) 0.00006 0.24948 0.08902 0.08322 4 H(1) -0.00006 -0.24653 -0.08797 -0.08223 5 C(13) 0.05079 57.09235 20.37197 19.04396 6 C(13) -0.02808 -31.57115 -11.26537 -10.53100 7 H(1) 0.01549 69.22181 24.70006 23.08991 8 H(1) 0.00157 7.01780 2.50413 2.34089 9 C(13) 0.03344 37.58972 13.41295 12.53858 10 H(1) -0.01345 -60.11175 -21.44937 -20.05112 11 C(13) -0.02809 -31.58139 -11.26902 -10.53442 12 H(1) 0.02851 127.44332 45.47494 42.51052 13 H(1) 0.01309 58.51582 20.87990 19.51878 14 H(1) 0.00314 14.04882 5.01297 4.68618 15 C(13) -0.00149 -1.66963 -0.59576 -0.55693 16 H(1) 0.00031 1.37539 0.49077 0.45878 17 H(1) 0.00026 1.15565 0.41236 0.38548 18 H(1) -0.00012 -0.52992 -0.18909 -0.17676 19 O(17) 0.00008 -0.04684 -0.01671 -0.01562 20 O(17) 0.00020 -0.11882 -0.04240 -0.03963 21 H(1) -0.00004 -0.17723 -0.06324 -0.05912 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002166 -0.000089 -0.002078 2 Atom 0.006463 -0.000453 -0.006010 3 Atom 0.001890 0.004842 -0.006732 4 Atom 0.002259 0.000066 -0.002324 5 Atom 0.030539 -0.017101 -0.013438 6 Atom 0.009237 -0.007929 -0.001308 7 Atom 0.007919 -0.007301 -0.000619 8 Atom 0.003145 0.003578 -0.006724 9 Atom -0.436398 -0.284160 0.720558 10 Atom -0.058963 0.056849 0.002113 11 Atom -0.001492 -0.002818 0.004310 12 Atom 0.002245 0.005141 -0.007386 13 Atom -0.005533 0.003611 0.001922 14 Atom 0.011800 -0.008875 -0.002925 15 Atom 0.006942 -0.007593 0.000651 16 Atom 0.001133 -0.008274 0.007141 17 Atom 0.000919 -0.001520 0.000601 18 Atom 0.002094 -0.002764 0.000670 19 Atom 0.026556 -0.015827 -0.010729 20 Atom 0.002607 0.001808 -0.004415 21 Atom 0.001549 -0.000328 -0.001221 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003984 0.002225 -0.001731 2 Atom -0.002965 0.001128 0.001056 3 Atom -0.008536 -0.000233 0.001262 4 Atom -0.002841 -0.000686 0.000537 5 Atom -0.033151 -0.038134 0.021894 6 Atom 0.008090 0.004529 0.005934 7 Atom 0.004434 0.011136 0.001817 8 Atom 0.012756 0.000335 0.000599 9 Atom -0.181564 -0.398854 0.587696 10 Atom 0.023998 -0.031785 -0.019774 11 Atom -0.013012 0.001283 0.001175 12 Atom -0.012600 0.001064 0.000584 13 Atom -0.004643 0.005682 -0.011568 14 Atom -0.003264 0.008760 -0.001725 15 Atom 0.004983 -0.000296 0.002979 16 Atom 0.000172 -0.009649 0.001641 17 Atom 0.002159 -0.003724 -0.002913 18 Atom -0.000634 -0.003180 0.000829 19 Atom 0.001542 -0.012298 -0.003052 20 Atom -0.005211 -0.001371 0.001810 21 Atom 0.001970 0.000505 0.000398 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -1.664 -0.594 -0.555 0.4306 0.8022 0.4135 1 H(1) Bbb -0.0030 -1.614 -0.576 -0.539 -0.4965 -0.1720 0.8508 Bcc 0.0061 3.279 1.170 1.094 0.7537 -0.5717 0.3243 Baa -0.0064 -0.864 -0.308 -0.288 -0.1389 -0.2385 0.9612 2 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.3138 0.9100 0.2711 Bcc 0.0076 1.019 0.364 0.340 0.9393 -0.3393 0.0516 Baa -0.0070 -3.751 -1.338 -1.251 -0.2273 -0.2631 0.9376 3 H(1) Bbb -0.0051 -2.703 -0.964 -0.902 0.7329 0.5878 0.3426 Bcc 0.0121 6.453 2.303 2.153 -0.6413 0.7650 0.0593 Baa -0.0024 -1.304 -0.465 -0.435 0.0523 -0.1519 0.9870 4 H(1) Bbb -0.0019 -1.002 -0.358 -0.334 0.5743 0.8132 0.0947 Bcc 0.0043 2.306 0.823 0.769 0.8170 -0.5619 -0.1297 Baa -0.0374 -5.024 -1.793 -1.676 0.1363 -0.6144 0.7771 5 C(13) Bbb -0.0331 -4.440 -1.584 -1.481 0.6054 0.6726 0.4256 Bcc 0.0705 9.464 3.377 3.157 0.7841 -0.4125 -0.4637 Baa -0.0127 -1.699 -0.606 -0.567 -0.2549 0.8950 -0.3661 6 C(13) Bbb -0.0024 -0.320 -0.114 -0.107 -0.4794 0.2118 0.8516 Bcc 0.0150 2.019 0.720 0.673 0.8397 0.3926 0.3751 Baa -0.0092 -4.933 -1.760 -1.646 -0.5126 0.6853 0.5173 7 H(1) Bbb -0.0073 -3.870 -1.381 -1.291 0.2764 0.7021 -0.6562 Bcc 0.0165 8.803 3.141 2.936 0.8129 0.1934 0.5493 Baa -0.0094 -5.020 -1.791 -1.674 0.7102 -0.7007 0.0677 8 H(1) Bbb -0.0067 -3.591 -1.281 -1.198 -0.0686 0.0269 0.9973 Bcc 0.0161 8.611 3.073 2.872 0.7006 0.7129 0.0290 Baa -0.5608 -75.256 -26.853 -25.103 0.9141 -0.1760 0.3653 9 C(13) Bbb -0.5543 -74.383 -26.542 -24.811 0.3009 0.8984 -0.3200 Bcc 1.1151 149.639 53.395 49.914 -0.2718 0.4024 0.8742 Baa -0.0742 -39.578 -14.122 -13.202 0.9272 -0.1161 0.3562 10 H(1) Bbb 0.0023 1.253 0.447 0.418 -0.2756 0.4328 0.8583 Bcc 0.0718 38.325 13.675 12.784 0.2538 0.8940 -0.3693 Baa -0.0153 -2.058 -0.734 -0.686 0.6865 0.7218 -0.0880 11 C(13) Bbb 0.0045 0.599 0.214 0.200 0.0470 0.0767 0.9959 Bcc 0.0109 1.459 0.521 0.487 0.7256 -0.6878 0.0187 Baa -0.0096 -5.132 -1.831 -1.712 0.6626 0.5842 -0.4687 12 H(1) Bbb -0.0068 -3.607 -1.287 -1.203 0.3429 0.3197 0.8833 Bcc 0.0164 8.739 3.118 2.915 -0.6659 0.7460 -0.0115 Baa -0.0094 -5.031 -1.795 -1.678 -0.5063 0.4643 0.7266 13 H(1) Bbb -0.0073 -3.902 -1.392 -1.301 0.8044 0.5579 0.2040 Bcc 0.0167 8.933 3.187 2.980 -0.3107 0.6878 -0.6560 Baa -0.0094 -5.029 -1.795 -1.678 0.0984 0.9867 0.1291 14 H(1) Bbb -0.0070 -3.731 -1.331 -1.244 -0.4319 -0.0745 0.8988 Bcc 0.0164 8.760 3.126 2.922 0.8965 -0.1442 0.4189 Baa -0.0100 -1.335 -0.476 -0.445 -0.2769 0.9230 -0.2671 15 C(13) Bbb 0.0014 0.190 0.068 0.063 -0.1567 0.2309 0.9603 Bcc 0.0085 1.145 0.409 0.382 0.9480 0.3078 0.0807 Baa -0.0088 -4.684 -1.671 -1.562 -0.2666 0.9288 -0.2573 16 H(1) Bbb -0.0055 -2.951 -1.053 -0.984 0.7625 0.3666 0.5331 Bcc 0.0143 7.635 2.724 2.547 -0.5895 0.0541 0.8059 Baa -0.0036 -1.943 -0.693 -0.648 0.2171 0.7054 0.6748 17 H(1) Bbb -0.0025 -1.343 -0.479 -0.448 0.7421 -0.5683 0.3553 Bcc 0.0062 3.287 1.173 1.096 -0.6341 -0.4236 0.6469 Baa -0.0030 -1.578 -0.563 -0.526 -0.0393 0.9661 -0.2551 18 H(1) Bbb -0.0018 -0.971 -0.346 -0.324 0.6363 0.2210 0.7391 Bcc 0.0048 2.549 0.909 0.850 0.7704 -0.1333 -0.6234 Baa -0.0178 1.286 0.459 0.429 0.1330 0.8036 0.5802 19 O(17) Bbb -0.0126 0.911 0.325 0.304 0.2625 -0.5930 0.7612 Bcc 0.0304 -2.197 -0.784 -0.733 0.9557 0.0510 -0.2898 Baa -0.0049 0.355 0.127 0.118 -0.0095 -0.2672 0.9636 20 O(17) Bbb -0.0029 0.213 0.076 0.071 0.6968 0.6894 0.1980 Bcc 0.0078 -0.567 -0.202 -0.189 0.7172 -0.6733 -0.1796 Baa -0.0016 -0.847 -0.302 -0.283 -0.4888 0.8394 -0.2375 21 H(1) Bbb -0.0013 -0.696 -0.248 -0.232 -0.2546 0.1231 0.9592 Bcc 0.0029 1.543 0.551 0.515 0.8344 0.5294 0.1535 --------------------------------------------------------------------------------- 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 0.000621323 -0.001191089 0.003706260 2 6 0.000755198 -0.001113266 0.000448645 3 1 -0.002665619 -0.002144976 -0.000944426 4 1 0.002969036 -0.002072394 -0.001386680 5 6 -0.003668029 -0.001373303 -0.001781521 6 6 -0.000773075 0.000229195 0.000650374 7 1 0.000980985 -0.000060762 0.003990084 8 1 0.000118660 0.003507977 -0.000306594 9 6 -0.000547377 -0.000896339 0.000129624 10 1 -0.001328440 -0.003325785 0.001722742 11 6 -0.000379852 -0.000057745 0.000046557 12 1 -0.002229412 0.003297840 0.002231365 13 1 0.000471249 0.002288661 -0.003220470 14 1 -0.003538148 -0.001970851 -0.001465064 15 6 0.000111225 0.000123802 -0.001141531 16 1 -0.002732279 -0.001258744 -0.001754478 17 1 0.000289077 0.003421587 -0.001472846 18 1 0.002837515 -0.001426650 -0.002353347 19 8 0.006317385 -0.013319401 0.006172419 20 8 0.000065661 0.012629860 -0.014004632 21 1 0.002324919 0.004712383 0.010733516 ------------------------------------------------------------------- Cartesian Forces: Max 0.014004632 RMS 0.003910235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017763079 RMS 0.003292220 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 0.00336 0.00357 0.00471 0.00808 Eigenvalues --- 0.00840 0.00852 0.00998 0.03849 0.03930 Eigenvalues --- 0.05460 0.05543 0.05589 0.05658 0.05677 Eigenvalues --- 0.05774 0.07054 0.07110 0.07152 0.09709 Eigenvalues --- 0.13114 0.15861 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.16835 0.22024 Eigenvalues --- 0.22028 0.25000 0.27035 0.29196 0.29343 Eigenvalues --- 0.32709 0.32968 0.33045 0.33397 0.33694 Eigenvalues --- 0.34035 0.34113 0.34155 0.34169 0.34184 Eigenvalues --- 0.34246 0.34287 0.34357 0.35024 0.36677 Eigenvalues --- 0.37926 0.52654 RFO step: Lambda=-3.35348149D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05307601 RMS(Int)= 0.00166334 Iteration 2 RMS(Cart)= 0.00153651 RMS(Int)= 0.00002808 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07070 -0.00387 0.00000 -0.01123 -0.01123 2.05947 R2 2.06849 -0.00351 0.00000 -0.01015 -0.01015 2.05834 R3 2.06916 -0.00382 0.00000 -0.01105 -0.01105 2.05811 R4 2.89597 -0.00688 0.00000 -0.02329 -0.02329 2.87267 R5 2.94297 -0.00859 0.00000 -0.03138 -0.03138 2.91160 R6 2.89294 -0.00670 0.00000 -0.02259 -0.02259 2.87035 R7 2.74472 -0.01000 0.00000 -0.02615 -0.02615 2.71858 R8 2.08360 -0.00409 0.00000 -0.01213 -0.01213 2.07147 R9 2.07270 -0.00350 0.00000 -0.01018 -0.01018 2.06252 R10 2.82865 -0.00728 0.00000 -0.02202 -0.02202 2.80663 R11 2.05635 -0.00395 0.00000 -0.01117 -0.01117 2.04518 R12 2.82407 -0.00704 0.00000 -0.02115 -0.02115 2.80293 R13 2.08972 -0.00449 0.00000 -0.01345 -0.01345 2.07628 R14 2.07849 -0.00385 0.00000 -0.01133 -0.01133 2.06716 R15 2.07140 -0.00428 0.00000 -0.01242 -0.01242 2.05898 R16 2.07046 -0.00342 0.00000 -0.00990 -0.00990 2.06056 R17 2.06732 -0.00367 0.00000 -0.01057 -0.01057 2.05675 R18 2.07020 -0.00391 0.00000 -0.01133 -0.01133 2.05887 R19 2.76336 -0.01776 0.00000 -0.04799 -0.04799 2.71537 R20 1.83978 -0.01192 0.00000 -0.02250 -0.02250 1.81728 A1 1.89544 0.00055 0.00000 0.00269 0.00268 1.89811 A2 1.89348 0.00079 0.00000 0.00540 0.00539 1.89888 A3 1.93860 -0.00077 0.00000 -0.00481 -0.00482 1.93379 A4 1.89250 0.00055 0.00000 0.00353 0.00353 1.89603 A5 1.91515 -0.00045 0.00000 -0.00305 -0.00306 1.91209 A6 1.92770 -0.00061 0.00000 -0.00337 -0.00338 1.92432 A7 1.95009 -0.00003 0.00000 -0.00352 -0.00355 1.94654 A8 1.94592 0.00009 0.00000 -0.00090 -0.00098 1.94494 A9 1.76879 0.00039 0.00000 0.00923 0.00922 1.77801 A10 1.95908 -0.00067 0.00000 -0.00918 -0.00919 1.94988 A11 1.91002 -0.00008 0.00000 0.00024 0.00026 1.91028 A12 1.92062 0.00042 0.00000 0.00626 0.00625 1.92687 A13 1.85501 0.00131 0.00000 0.00686 0.00688 1.86189 A14 1.87611 0.00083 0.00000 -0.00013 -0.00020 1.87591 A15 2.01537 -0.00398 0.00000 -0.01999 -0.02002 1.99534 A16 1.87006 -0.00024 0.00000 0.00697 0.00694 1.87700 A17 1.92527 0.00112 0.00000 0.00592 0.00593 1.93121 A18 1.91568 0.00117 0.00000 0.00216 0.00207 1.91775 A19 2.06873 0.00076 0.00000 0.00426 0.00414 2.07287 A20 2.13599 -0.00201 0.00000 -0.00818 -0.00830 2.12769 A21 2.06979 0.00128 0.00000 0.00747 0.00735 2.07714 A22 1.95400 -0.00085 0.00000 -0.00533 -0.00534 1.94866 A23 1.95137 -0.00116 0.00000 -0.00758 -0.00760 1.94377 A24 1.95334 -0.00018 0.00000 -0.00048 -0.00049 1.95285 A25 1.84938 0.00087 0.00000 0.00421 0.00419 1.85356 A26 1.86500 0.00072 0.00000 0.00533 0.00533 1.87032 A27 1.88510 0.00077 0.00000 0.00492 0.00492 1.89002 A28 1.92107 -0.00079 0.00000 -0.00564 -0.00565 1.91542 A29 1.93547 -0.00063 0.00000 -0.00384 -0.00385 1.93162 A30 1.92517 -0.00043 0.00000 -0.00184 -0.00184 1.92333 A31 1.89341 0.00056 0.00000 0.00189 0.00187 1.89528 A32 1.89673 0.00062 0.00000 0.00374 0.00373 1.90046 A33 1.89109 0.00074 0.00000 0.00607 0.00607 1.89716 A34 1.91158 -0.00334 0.00000 -0.01317 -0.01317 1.89841 A35 1.74123 -0.00072 0.00000 -0.00444 -0.00444 1.73679 D1 0.95146 0.00026 0.00000 0.00670 0.00670 0.95816 D2 -3.12369 -0.00058 0.00000 -0.00900 -0.00900 -3.13269 D3 -1.08087 0.00016 0.00000 0.00288 0.00288 -1.07799 D4 -1.14449 0.00036 0.00000 0.00841 0.00841 -1.13608 D5 1.06354 -0.00047 0.00000 -0.00729 -0.00729 1.05625 D6 3.10636 0.00026 0.00000 0.00459 0.00459 3.11095 D7 3.05325 0.00034 0.00000 0.00807 0.00807 3.06133 D8 -1.02190 -0.00050 0.00000 -0.00762 -0.00763 -1.02952 D9 1.02092 0.00024 0.00000 0.00425 0.00425 1.02518 D10 -1.04285 0.00007 0.00000 0.00429 0.00431 -1.03854 D11 -3.04060 -0.00067 0.00000 -0.00693 -0.00690 -3.04751 D12 1.09803 -0.00011 0.00000 0.00401 0.00400 1.10203 D13 3.03949 0.00050 0.00000 0.01556 0.01556 3.05504 D14 1.04173 -0.00024 0.00000 0.00434 0.00434 1.04608 D15 -1.10282 0.00032 0.00000 0.01528 0.01525 -1.08757 D16 0.90180 0.00047 0.00000 0.01363 0.01364 0.91543 D17 -1.09595 -0.00026 0.00000 0.00241 0.00242 -1.09353 D18 3.04268 0.00030 0.00000 0.01336 0.01333 3.05601 D19 -1.13322 0.00036 0.00000 0.01090 0.01089 -1.12233 D20 3.05467 0.00059 0.00000 0.01468 0.01467 3.06935 D21 0.95961 0.00036 0.00000 0.01078 0.01078 0.97038 D22 1.06989 -0.00013 0.00000 -0.00175 -0.00173 1.06815 D23 -1.02540 0.00010 0.00000 0.00204 0.00204 -1.02336 D24 -3.12046 -0.00013 0.00000 -0.00187 -0.00185 -3.12232 D25 -3.08163 -0.00039 0.00000 -0.00330 -0.00330 -3.08493 D26 1.10627 -0.00017 0.00000 0.00049 0.00048 1.10675 D27 -0.98879 -0.00040 0.00000 -0.00342 -0.00342 -0.99221 D28 -3.09045 -0.00014 0.00000 -0.00348 -0.00350 -3.09395 D29 1.13122 -0.00027 0.00000 -0.00426 -0.00426 1.12696 D30 -1.02926 0.00034 0.00000 0.00293 0.00295 -1.02631 D31 -1.29208 -0.00020 0.00000 -0.00480 -0.00480 -1.29688 D32 1.99274 -0.00056 0.00000 -0.03456 -0.03454 1.95820 D33 0.81099 -0.00044 0.00000 -0.00541 -0.00544 0.80556 D34 -2.18737 -0.00080 0.00000 -0.03518 -0.03518 -2.22255 D35 2.86767 0.00065 0.00000 0.00800 0.00799 2.87566 D36 -0.13069 0.00028 0.00000 -0.02176 -0.02175 -0.15244 D37 1.29039 -0.00002 0.00000 0.01087 0.01090 1.30129 D38 -0.78177 0.00024 0.00000 0.01426 0.01426 -0.76751 D39 -2.89931 0.00019 0.00000 0.01366 0.01367 -2.88563 D40 -1.70789 -0.00034 0.00000 -0.01866 -0.01866 -1.72655 D41 2.50313 -0.00008 0.00000 -0.01527 -0.01529 2.48784 D42 0.38560 -0.00013 0.00000 -0.01587 -0.01588 0.36971 D43 -2.11928 0.00120 0.00000 0.14947 0.14947 -1.96981 Item Value Threshold Converged? Maximum Force 0.017763 0.000450 NO RMS Force 0.003292 0.000300 NO Maximum Displacement 0.297855 0.001800 NO RMS Displacement 0.053222 0.001200 NO Predicted change in Energy=-1.740257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.812498 2.009513 -1.357179 2 6 0 -0.679689 1.868836 -0.284665 3 1 0 0.228643 2.383342 0.026183 4 1 0 -1.526957 2.313814 0.235218 5 6 0 -0.569753 0.391530 0.056425 6 6 0 0.549631 -0.293374 -0.750914 7 1 0 0.297181 -0.165389 -1.809917 8 1 0 0.507345 -1.361250 -0.529337 9 6 0 1.912177 0.226982 -0.470684 10 1 0 2.191870 1.194519 -0.866838 11 6 0 2.940967 -0.596139 0.210548 12 1 0 3.353702 -1.364091 -0.458092 13 1 0 2.520456 -1.131170 1.067006 14 1 0 3.777250 0.007637 0.561598 15 6 0 -0.396635 0.178088 1.550280 16 1 0 0.548962 0.611609 1.877204 17 1 0 -0.392366 -0.883841 1.788757 18 1 0 -1.210502 0.655204 2.095259 19 8 0 -1.847341 -0.108135 -0.376821 20 8 0 -1.928355 -1.507258 -0.059643 21 1 0 -1.934441 -1.871828 -0.949502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089823 0.000000 3 H 1.771275 1.089225 0.000000 4 H 1.771660 1.089104 1.769368 0.000000 5 C 2.162191 1.520152 2.146082 2.154851 0.000000 6 C 2.743400 2.530567 2.805659 3.475932 1.540750 7 H 2.483255 2.723736 3.141972 3.695470 2.131892 8 H 3.713401 3.449981 3.795819 4.269545 2.139040 9 C 3.374484 3.073769 2.780476 4.084214 2.542616 10 H 3.151330 3.006573 2.462731 4.036957 3.020558 11 C 4.830703 4.408002 4.033360 5.332051 3.650260 12 H 5.435696 5.172053 4.903445 6.150487 4.329022 13 H 5.181616 4.589987 4.322905 5.379715 3.590164 14 H 5.362369 4.903522 4.303864 5.793063 4.393063 15 C 3.461268 2.511130 2.752633 2.751062 1.518924 16 H 3.777425 2.786374 2.582232 3.146912 2.148300 17 H 4.294755 3.458159 3.763882 3.731725 2.158474 18 H 3.729864 2.723730 3.055925 2.512147 2.153353 19 O 2.552730 2.297894 3.267963 2.518546 1.438610 20 O 3.911062 3.606634 4.449357 3.853395 2.337662 21 H 4.060759 4.001122 4.872101 4.369119 2.827905 6 7 8 9 10 6 C 0.000000 7 H 1.096175 0.000000 8 H 1.091440 1.764692 0.000000 9 C 1.485204 2.134412 2.121196 0.000000 10 H 2.219057 2.515670 3.079526 1.082263 0.000000 11 C 2.595103 3.355209 2.656189 1.483244 2.219991 12 H 3.015790 3.550583 2.847250 2.147014 2.839615 13 H 2.809072 3.761964 2.579508 2.139876 3.042458 14 H 3.497258 4.214843 3.708944 2.142945 2.441832 15 C 2.532428 3.448229 2.740721 3.068761 3.684556 16 H 2.779568 3.776504 3.112129 2.742056 3.250954 17 H 2.772353 3.733913 2.531988 3.413198 4.248534 18 H 3.478300 4.265781 3.729020 4.064303 4.543239 19 O 2.433051 2.579926 2.671723 3.775591 4.272265 20 O 2.844606 3.133222 2.484867 4.233938 4.992736 21 H 2.949842 2.938092 2.529732 4.408031 5.141571 11 12 13 14 15 11 C 0.000000 12 H 1.098718 0.000000 13 H 1.093896 1.753418 0.000000 14 H 1.089564 1.760908 1.769703 0.000000 15 C 3.678844 4.525141 3.233748 4.292768 0.000000 16 H 3.155643 4.150128 2.753269 3.538000 1.090400 17 H 3.699274 4.394542 3.011084 4.436930 1.088385 18 H 4.727863 5.606167 4.262450 5.258244 1.089505 19 O 4.848819 5.351157 4.712631 5.703513 2.429031 20 O 4.961193 5.298998 4.604639 5.935888 2.788980 21 H 5.171334 5.335141 4.945804 6.199937 3.579932 16 17 18 19 20 16 H 0.000000 17 H 1.769263 0.000000 18 H 1.773460 1.769731 0.000000 19 O 3.367630 2.721838 2.664476 0.000000 20 O 3.791843 2.482840 3.136106 1.436910 0.000000 21 H 4.508327 3.294263 4.022505 1.856384 0.961663 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 -0.816762 2.026919 -1.325153 2 6 0 -0.679750 1.870518 -0.255349 3 1 0 0.229567 2.380810 0.059539 4 1 0 -1.525183 2.307395 0.274300 5 6 0 -0.567896 0.388398 0.063510 6 6 0 0.548637 -0.284018 -0.758147 7 1 0 0.292044 -0.140561 -1.814167 8 1 0 0.507642 -1.355062 -0.552167 9 6 0 1.912044 0.232785 -0.475539 10 1 0 2.189811 1.206182 -0.858471 11 6 0 2.943794 -0.599807 0.189515 12 1 0 3.354254 -1.357633 -0.491955 13 1 0 2.526814 -1.147593 1.039613 14 1 0 3.781182 -0.000881 0.546193 15 6 0 -0.388918 0.153051 1.553379 16 1 0 0.557758 0.582147 1.883004 17 1 0 -0.383297 -0.912274 1.776164 18 1 0 -1.200867 0.621709 2.108465 19 8 0 -1.846946 -0.105421 -0.372118 20 8 0 -1.926165 -1.509103 -0.075280 21 1 0 -1.935542 -1.860526 -0.970383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8827275 1.3140693 1.1601270 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 413.2165707910 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 = 413.2030224964 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-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006642 -0.003092 0.000314 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 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) = -386.795024407 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0060 = 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 -0.000058240 0.000165837 -0.000039537 2 6 0.000874865 0.000721322 0.000323750 3 1 -0.000378645 0.000307354 -0.000131408 4 1 0.000011007 0.000123834 -0.000060993 5 6 -0.002684743 0.001597665 -0.001394781 6 6 0.000393550 -0.000250412 -0.000729112 7 1 0.000083609 0.000025483 -0.000067338 8 1 0.000737149 -0.000089551 -0.000232725 9 6 0.001046296 -0.000006713 -0.001035830 10 1 -0.000166112 -0.000066058 0.000071002 11 6 0.000374123 0.000200398 0.000532414 12 1 -0.000057659 -0.000073374 0.000099437 13 1 -0.000023107 -0.000041493 0.000073906 14 1 0.000100092 -0.000262556 0.000055201 15 6 0.000220255 -0.000011001 0.001063337 16 1 -0.000238946 0.000036610 0.000146865 17 1 0.000134188 0.000196665 0.000286586 18 1 0.000103054 -0.000057350 0.000213004 19 8 0.001918156 -0.005327988 0.004495826 20 8 -0.002102559 0.005280216 -0.004915304 21 1 -0.000286334 -0.002468888 0.001245701 ------------------------------------------------------------------- Cartesian Forces: Max 0.005327988 RMS 0.001466418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007685181 RMS 0.001084634 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-03 DEPred=-1.74D-03 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D-01 5.8503D-01 Trust test= 9.31D-01 RLast= 1.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00336 0.00357 0.00497 0.00800 Eigenvalues --- 0.00837 0.00840 0.00998 0.03953 0.03990 Eigenvalues --- 0.05493 0.05586 0.05619 0.05705 0.05714 Eigenvalues --- 0.05787 0.07015 0.07085 0.07216 0.09529 Eigenvalues --- 0.12995 0.15427 0.15912 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16290 0.16796 0.21766 Eigenvalues --- 0.22060 0.23861 0.27673 0.29261 0.30232 Eigenvalues --- 0.32757 0.32981 0.33231 0.33503 0.33755 Eigenvalues --- 0.34049 0.34128 0.34155 0.34177 0.34225 Eigenvalues --- 0.34261 0.34337 0.34761 0.35072 0.36040 Eigenvalues --- 0.40541 0.52716 RFO step: Lambda=-5.05920809D-04 EMin= 2.30339580D-03 Quartic linear search produced a step of -0.05161. Iteration 1 RMS(Cart)= 0.02357904 RMS(Int)= 0.00024201 Iteration 2 RMS(Cart)= 0.00037579 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00007 0.00058 -0.00209 -0.00151 2.05796 R2 2.05834 -0.00021 0.00052 -0.00263 -0.00211 2.05623 R3 2.05811 0.00001 0.00057 -0.00220 -0.00163 2.05647 R4 2.87267 0.00123 0.00120 -0.00075 0.00045 2.87312 R5 2.91160 0.00270 0.00162 0.00309 0.00471 2.91631 R6 2.87035 0.00168 0.00117 0.00084 0.00201 2.87236 R7 2.71858 0.00104 0.00135 -0.00269 -0.00134 2.71723 R8 2.07147 0.00005 0.00063 -0.00232 -0.00169 2.06978 R9 2.06252 0.00001 0.00053 -0.00203 -0.00151 2.06102 R10 2.80663 0.00104 0.00114 -0.00145 -0.00031 2.80632 R11 2.04518 -0.00013 0.00058 -0.00261 -0.00203 2.04315 R12 2.80293 0.00072 0.00109 -0.00222 -0.00113 2.80179 R13 2.07628 -0.00003 0.00069 -0.00281 -0.00212 2.07415 R14 2.06716 0.00009 0.00058 -0.00205 -0.00147 2.06570 R15 2.05898 -0.00005 0.00064 -0.00266 -0.00202 2.05696 R16 2.06056 -0.00015 0.00051 -0.00242 -0.00191 2.05865 R17 2.05675 -0.00013 0.00055 -0.00250 -0.00195 2.05480 R18 2.05887 0.00000 0.00058 -0.00229 -0.00170 2.05717 R19 2.71537 -0.00341 0.00248 -0.01853 -0.01605 2.69931 R20 1.81728 -0.00021 0.00116 -0.00494 -0.00378 1.81350 A1 1.89811 -0.00028 -0.00014 -0.00038 -0.00052 1.89759 A2 1.89888 -0.00016 -0.00028 -0.00064 -0.00092 1.89795 A3 1.93379 0.00010 0.00025 -0.00040 -0.00015 1.93363 A4 1.89603 -0.00032 -0.00018 -0.00115 -0.00134 1.89469 A5 1.91209 0.00062 0.00016 0.00342 0.00358 1.91567 A6 1.92432 0.00003 0.00017 -0.00088 -0.00071 1.92362 A7 1.94654 -0.00012 0.00018 -0.00302 -0.00285 1.94369 A8 1.94494 -0.00029 0.00005 -0.00501 -0.00497 1.93998 A9 1.77801 0.00002 -0.00048 0.00214 0.00167 1.77968 A10 1.94988 0.00012 0.00047 -0.00163 -0.00118 1.94871 A11 1.91028 0.00030 -0.00001 0.00561 0.00560 1.91588 A12 1.92687 -0.00004 -0.00032 0.00256 0.00224 1.92911 A13 1.86189 -0.00013 -0.00036 0.00297 0.00261 1.86450 A14 1.87591 0.00023 0.00001 0.00257 0.00258 1.87850 A15 1.99534 0.00088 0.00103 0.00010 0.00113 1.99647 A16 1.87700 0.00007 -0.00036 0.00056 0.00020 1.87720 A17 1.93121 -0.00028 -0.00031 0.00014 -0.00017 1.93103 A18 1.91775 -0.00078 -0.00011 -0.00600 -0.00611 1.91164 A19 2.07287 -0.00005 -0.00021 0.00109 0.00080 2.07367 A20 2.12769 -0.00017 0.00043 -0.00197 -0.00162 2.12607 A21 2.07714 0.00024 -0.00038 0.00347 0.00300 2.08015 A22 1.94866 0.00001 0.00028 -0.00115 -0.00088 1.94778 A23 1.94377 -0.00010 0.00039 -0.00238 -0.00199 1.94178 A24 1.95285 0.00042 0.00003 0.00275 0.00277 1.95562 A25 1.85356 -0.00008 -0.00022 -0.00030 -0.00052 1.85304 A26 1.87032 -0.00015 -0.00027 0.00070 0.00042 1.87074 A27 1.89002 -0.00014 -0.00025 0.00038 0.00013 1.89015 A28 1.91542 0.00010 0.00029 -0.00087 -0.00058 1.91484 A29 1.93162 0.00043 0.00020 0.00215 0.00235 1.93397 A30 1.92333 0.00023 0.00010 0.00085 0.00095 1.92428 A31 1.89528 -0.00024 -0.00010 -0.00083 -0.00092 1.89436 A32 1.90046 -0.00026 -0.00019 -0.00158 -0.00177 1.89869 A33 1.89716 -0.00027 -0.00031 0.00020 -0.00011 1.89705 A34 1.89841 0.00769 0.00068 0.02639 0.02707 1.92548 A35 1.73679 0.00503 0.00023 0.02879 0.02902 1.76582 D1 0.95816 0.00021 -0.00035 0.00321 0.00286 0.96103 D2 -3.13269 0.00006 0.00046 -0.00509 -0.00462 -3.13730 D3 -1.07799 -0.00009 -0.00015 -0.00315 -0.00330 -1.08128 D4 -1.13608 0.00010 -0.00043 0.00174 0.00130 -1.13478 D5 1.05625 -0.00004 0.00038 -0.00656 -0.00618 1.05007 D6 3.11095 -0.00020 -0.00024 -0.00463 -0.00486 3.10609 D7 3.06133 0.00010 -0.00042 0.00156 0.00114 3.06247 D8 -1.02952 -0.00005 0.00039 -0.00674 -0.00634 -1.03586 D9 1.02518 -0.00021 -0.00022 -0.00480 -0.00502 1.02016 D10 -1.03854 -0.00019 -0.00022 -0.00893 -0.00915 -1.04769 D11 -3.04751 -0.00032 0.00036 -0.01225 -0.01190 -3.05941 D12 1.10203 -0.00007 -0.00021 -0.00652 -0.00672 1.09530 D13 3.05504 0.00019 -0.00080 0.00128 0.00048 3.05552 D14 1.04608 0.00006 -0.00022 -0.00205 -0.00228 1.04380 D15 -1.08757 0.00031 -0.00079 0.00368 0.00290 -1.08467 D16 0.91543 -0.00005 -0.00070 -0.00480 -0.00550 0.90993 D17 -1.09353 -0.00018 -0.00013 -0.00813 -0.00826 -1.10179 D18 3.05601 0.00007 -0.00069 -0.00239 -0.00308 3.05292 D19 -1.12233 0.00015 -0.00056 0.01714 0.01658 -1.10575 D20 3.06935 0.00011 -0.00076 0.01738 0.01662 3.08596 D21 0.97038 0.00003 -0.00056 0.01518 0.01462 0.98500 D22 1.06815 -0.00014 0.00009 0.00805 0.00814 1.07629 D23 -1.02336 -0.00017 -0.00011 0.00828 0.00818 -1.01518 D24 -3.12232 -0.00026 0.00010 0.00608 0.00618 -3.11614 D25 -3.08493 0.00030 0.00017 0.01590 0.01607 -3.06886 D26 1.10675 0.00027 -0.00002 0.01613 0.01611 1.12286 D27 -0.99221 0.00018 0.00018 0.01393 0.01411 -0.97811 D28 -3.09395 0.00009 0.00018 -0.00131 -0.00112 -3.09508 D29 1.12696 0.00009 0.00022 -0.00135 -0.00113 1.12583 D30 -1.02631 -0.00025 -0.00015 -0.00482 -0.00497 -1.03128 D31 -1.29688 -0.00007 0.00025 -0.01307 -0.01283 -1.30970 D32 1.95820 -0.00026 0.00178 -0.04003 -0.03825 1.91995 D33 0.80556 0.00018 0.00028 -0.00903 -0.00876 0.79680 D34 -2.22255 -0.00001 0.00182 -0.03599 -0.03417 -2.25672 D35 2.87566 -0.00039 -0.00041 -0.01201 -0.01242 2.86324 D36 -0.15244 -0.00059 0.00112 -0.03897 -0.03784 -0.19029 D37 1.30129 -0.00005 -0.00056 0.00600 0.00545 1.30674 D38 -0.76751 0.00010 -0.00074 0.00873 0.00800 -0.75951 D39 -2.88563 0.00006 -0.00071 0.00799 0.00730 -2.87834 D40 -1.72655 -0.00023 0.00096 -0.02088 -0.01992 -1.74647 D41 2.48784 -0.00007 0.00079 -0.01815 -0.01737 2.47047 D42 0.36971 -0.00012 0.00082 -0.01889 -0.01807 0.35164 D43 -1.96981 -0.00024 -0.00771 -0.00164 -0.00935 -1.97916 Item Value Threshold Converged? Maximum Force 0.007685 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.110324 0.001800 NO RMS Displacement 0.023631 0.001200 NO Predicted change in Energy=-2.590018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.809753 2.011249 -1.348234 2 6 0 -0.672317 1.864281 -0.277962 3 1 0 0.236189 2.377127 0.031211 4 1 0 -1.516106 2.307660 0.247109 5 6 0 -0.565634 0.384460 0.054216 6 6 0 0.552959 -0.295917 -0.762751 7 1 0 0.295424 -0.169317 -1.819767 8 1 0 0.520668 -1.363471 -0.541866 9 6 0 1.916034 0.226481 -0.489866 10 1 0 2.195731 1.189299 -0.894485 11 6 0 2.933865 -0.580706 0.224773 12 1 0 3.349520 -1.367562 -0.417725 13 1 0 2.500010 -1.090728 1.088808 14 1 0 3.768429 0.026814 0.570092 15 6 0 -0.379584 0.169521 1.547384 16 1 0 0.561958 0.613849 1.868075 17 1 0 -0.360079 -0.891269 1.785465 18 1 0 -1.193489 0.636118 2.099567 19 8 0 -1.847435 -0.109644 -0.370516 20 8 0 -1.963923 -1.502853 -0.077650 21 1 0 -1.992822 -1.876792 -0.960990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089023 0.000000 3 H 1.769387 1.088110 0.000000 4 H 1.769722 1.088239 1.766911 0.000000 5 C 2.161689 1.520392 2.148061 2.153904 0.000000 6 C 2.742771 2.530371 2.806401 3.475552 1.543243 7 H 2.489704 2.729323 3.148651 3.699869 2.135393 8 H 3.716044 3.451266 3.794920 4.271783 2.142575 9 C 3.369289 3.070318 2.778251 4.080933 2.545516 10 H 3.148718 3.010216 2.471367 4.041250 3.028685 11 C 4.817391 4.385801 4.007954 5.305223 3.634161 12 H 5.438913 5.161349 4.890508 6.133806 4.315176 13 H 5.149366 4.545745 4.274274 5.327915 3.555943 14 H 5.345812 4.880133 4.276807 5.764797 4.379285 15 C 3.458556 2.507945 2.747996 2.748460 1.519988 16 H 3.765496 2.773534 2.566972 3.132870 2.148061 17 H 4.294984 3.456628 3.757040 3.733106 2.160315 18 H 3.731698 2.726289 3.058298 2.515896 2.154298 19 O 2.555563 2.299097 3.269083 2.516863 1.437898 20 O 3.910934 3.611919 4.461679 3.850456 2.352563 21 H 4.082459 4.025654 4.903956 4.381370 2.860205 6 7 8 9 10 6 C 0.000000 7 H 1.095278 0.000000 8 H 1.090643 1.763454 0.000000 9 C 1.485038 2.133464 2.116056 0.000000 10 H 2.218541 2.512599 3.073566 1.081188 0.000000 11 C 2.593264 3.363146 2.650278 1.482646 2.220472 12 H 3.014668 3.567775 2.831578 2.145009 2.845360 13 H 2.801964 3.764174 2.579008 2.137353 3.037196 14 H 3.495693 4.220386 3.703686 2.143536 2.443304 15 C 2.534362 3.450819 2.743261 3.069770 3.692549 16 H 2.783703 3.779493 3.117581 2.746536 3.260689 17 H 2.771549 3.734782 2.532817 3.406931 4.247712 18 H 3.480178 4.269283 3.730129 4.067198 4.556004 19 O 2.439352 2.587612 2.685025 3.780334 4.278901 20 O 2.874152 3.149276 2.531426 4.267854 5.021715 21 H 3.003242 2.981449 2.599384 4.463728 5.191273 11 12 13 14 15 11 C 0.000000 12 H 1.097596 0.000000 13 H 1.093119 1.751556 0.000000 14 H 1.088496 1.759418 1.768291 0.000000 15 C 3.645694 4.486702 3.176568 4.263975 0.000000 16 H 3.123034 4.113560 2.696087 3.508679 1.089391 17 H 3.658179 4.340740 2.950461 4.400521 1.087353 18 H 4.693673 5.566905 4.200663 5.227923 1.088605 19 O 4.841188 5.347236 4.689609 5.695726 2.431226 20 O 4.993009 5.326033 4.632188 5.968191 2.819166 21 H 5.230498 5.393985 5.000510 6.257790 3.616887 16 17 18 19 20 16 H 0.000000 17 H 1.767019 0.000000 18 H 1.770785 1.768091 0.000000 19 O 3.367478 2.733390 2.661789 0.000000 20 O 3.827054 2.533288 3.147863 1.428416 0.000000 21 H 4.553438 3.343669 4.039884 1.868853 0.959664 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 -0.796905 2.029128 -1.322647 2 6 0 -0.652528 1.871415 -0.254821 3 1 0 0.263421 2.372553 0.051580 4 1 0 -1.487726 2.318453 0.280777 5 6 0 -0.557920 0.387755 0.063600 6 6 0 0.547417 -0.296402 -0.768120 7 1 0 0.282853 -0.157990 -1.821915 8 1 0 0.506276 -1.365485 -0.556291 9 6 0 1.917707 0.210128 -0.501532 10 1 0 2.203752 1.173663 -0.899961 11 6 0 2.933066 -0.613291 0.197943 12 1 0 3.335837 -1.398528 -0.454664 13 1 0 2.500977 -1.126587 1.060923 14 1 0 3.776302 -0.017077 0.541898 15 6 0 -0.362285 0.157883 1.553315 16 1 0 0.586108 0.590081 1.870374 17 1 0 -0.351431 -0.905098 1.781987 18 1 0 -1.167159 0.627604 2.115988 19 8 0 -1.847856 -0.089951 -0.355223 20 8 0 -1.975851 -1.484464 -0.073584 21 1 0 -2.015396 -1.850325 -0.959890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8923038 1.3069159 1.1582567 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 412.9848431438 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 = 412.9712539555 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001985 -0.001984 0.005654 Ang= 0.72 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) = -386.795234055 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0060 = 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 -0.000149735 0.000237862 -0.000577868 2 6 -0.000323183 0.000044760 -0.000193435 3 1 0.000356727 0.000151408 0.000149838 4 1 -0.000515569 0.000348349 0.000200959 5 6 -0.000574531 -0.000482422 -0.000232542 6 6 -0.000155140 -0.000267512 -0.000206906 7 1 -0.000221958 0.000222288 -0.000316668 8 1 -0.000169829 -0.000912382 -0.000129015 9 6 0.000472778 0.000229493 -0.000674463 10 1 0.000144241 0.000466538 -0.000240722 11 6 0.000014637 0.000125336 0.000374230 12 1 0.000239905 -0.000554223 -0.000261891 13 1 -0.000089043 -0.000340370 0.000582526 14 1 0.000537591 0.000234331 0.000201342 15 6 -0.000000174 -0.000230127 0.000160476 16 1 0.000388307 0.000185351 0.000310605 17 1 -0.000060249 -0.000763530 0.000302448 18 1 -0.000452142 0.000183164 0.000325328 19 8 -0.000668882 -0.000631901 -0.000129905 20 8 0.000846182 0.002068738 0.002176586 21 1 0.000380066 -0.000315153 -0.001820924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176586 RMS 0.000577242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249659 RMS 0.000578264 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-04 DEPred=-2.59D-04 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0081D-01 Trust test= 8.09D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00336 0.00352 0.00464 0.00723 Eigenvalues --- 0.00830 0.00840 0.00999 0.03960 0.04276 Eigenvalues --- 0.05505 0.05584 0.05608 0.05694 0.05701 Eigenvalues --- 0.05744 0.07004 0.07070 0.07226 0.09559 Eigenvalues --- 0.12999 0.15638 0.15955 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16083 0.16161 0.16762 0.21817 Eigenvalues --- 0.22231 0.26215 0.27818 0.29281 0.30037 Eigenvalues --- 0.32788 0.33005 0.33290 0.33479 0.33764 Eigenvalues --- 0.34074 0.34128 0.34158 0.34177 0.34226 Eigenvalues --- 0.34272 0.34334 0.34957 0.35744 0.38006 Eigenvalues --- 0.42582 0.54577 RFO step: Lambda=-1.75751064D-04 EMin= 2.31510739D-03 Quartic linear search produced a step of -0.15268. Iteration 1 RMS(Cart)= 0.02914576 RMS(Int)= 0.00111972 Iteration 2 RMS(Cart)= 0.00103672 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00062 0.00023 0.00059 0.00083 2.05878 R2 2.05623 0.00041 0.00032 -0.00021 0.00012 2.05634 R3 2.05647 0.00064 0.00025 0.00058 0.00083 2.05730 R4 2.87312 0.00090 -0.00007 0.00252 0.00245 2.87557 R5 2.91631 0.00127 -0.00072 0.00596 0.00525 2.92155 R6 2.87236 0.00115 -0.00031 0.00404 0.00374 2.87610 R7 2.71723 -0.00095 0.00021 -0.00307 -0.00287 2.71437 R8 2.06978 0.00038 0.00026 -0.00006 0.00020 2.06998 R9 2.06102 0.00087 0.00023 0.00123 0.00146 2.06248 R10 2.80632 0.00126 0.00005 0.00280 0.00284 2.80916 R11 2.04315 0.00054 0.00031 0.00011 0.00042 2.04357 R12 2.80179 0.00120 0.00017 0.00221 0.00238 2.80418 R13 2.07415 0.00064 0.00032 0.00036 0.00069 2.07484 R14 2.06570 0.00065 0.00022 0.00072 0.00095 2.06664 R15 2.05696 0.00061 0.00031 0.00029 0.00060 2.05756 R16 2.05865 0.00050 0.00029 0.00012 0.00042 2.05907 R17 2.05480 0.00081 0.00030 0.00083 0.00113 2.05593 R18 2.05717 0.00058 0.00026 0.00040 0.00066 2.05783 R19 2.69931 -0.00174 0.00245 -0.01277 -0.01032 2.68900 R20 1.81350 0.00179 0.00058 0.00061 0.00119 1.81469 A1 1.89759 -0.00003 0.00008 -0.00029 -0.00021 1.89739 A2 1.89795 -0.00019 0.00014 -0.00141 -0.00127 1.89669 A3 1.93363 0.00022 0.00002 0.00103 0.00105 1.93469 A4 1.89469 -0.00001 0.00020 -0.00080 -0.00060 1.89410 A5 1.91567 -0.00013 -0.00055 0.00115 0.00060 1.91627 A6 1.92362 0.00014 0.00011 0.00025 0.00036 1.92398 A7 1.94369 0.00025 0.00044 0.00233 0.00276 1.94645 A8 1.93998 0.00016 0.00076 0.00084 0.00160 1.94157 A9 1.77968 -0.00003 -0.00026 0.00017 -0.00008 1.77960 A10 1.94871 -0.00002 0.00018 0.00005 0.00022 1.94893 A11 1.91588 -0.00022 -0.00085 -0.00113 -0.00199 1.91389 A12 1.92911 -0.00014 -0.00034 -0.00233 -0.00267 1.92644 A13 1.86450 -0.00030 -0.00040 -0.00005 -0.00045 1.86405 A14 1.87850 -0.00029 -0.00039 0.00029 -0.00011 1.87839 A15 1.99647 0.00080 -0.00017 0.00375 0.00358 2.00005 A16 1.87720 0.00005 -0.00003 -0.00112 -0.00114 1.87605 A17 1.93103 -0.00017 0.00003 -0.00029 -0.00027 1.93077 A18 1.91164 -0.00013 0.00093 -0.00276 -0.00183 1.90981 A19 2.07367 -0.00003 -0.00012 0.00046 0.00031 2.07398 A20 2.12607 0.00002 0.00025 -0.00076 -0.00054 2.12552 A21 2.08015 0.00002 -0.00046 0.00191 0.00142 2.08157 A22 1.94778 0.00009 0.00013 -0.00008 0.00006 1.94784 A23 1.94178 0.00020 0.00030 -0.00008 0.00022 1.94200 A24 1.95562 0.00010 -0.00042 0.00200 0.00157 1.95720 A25 1.85304 -0.00016 0.00008 -0.00114 -0.00106 1.85198 A26 1.87074 -0.00010 -0.00006 -0.00024 -0.00031 1.87044 A27 1.89015 -0.00016 -0.00002 -0.00064 -0.00066 1.88949 A28 1.91484 0.00023 0.00009 0.00114 0.00123 1.91607 A29 1.93397 0.00012 -0.00036 0.00175 0.00140 1.93536 A30 1.92428 -0.00003 -0.00014 0.00005 -0.00009 1.92418 A31 1.89436 -0.00012 0.00014 -0.00055 -0.00041 1.89395 A32 1.89869 -0.00010 0.00027 -0.00132 -0.00105 1.89764 A33 1.89705 -0.00012 0.00002 -0.00117 -0.00115 1.89590 A34 1.92548 -0.00325 -0.00413 0.00302 -0.00111 1.92437 A35 1.76582 -0.00082 -0.00443 0.01065 0.00622 1.77204 D1 0.96103 -0.00015 -0.00044 -0.00278 -0.00322 0.95781 D2 -3.13730 0.00013 0.00070 -0.00034 0.00036 -3.13694 D3 -1.08128 0.00002 0.00050 -0.00258 -0.00207 -1.08336 D4 -1.13478 -0.00016 -0.00020 -0.00382 -0.00402 -1.13880 D5 1.05007 0.00012 0.00094 -0.00138 -0.00044 1.04964 D6 3.10609 0.00000 0.00074 -0.00362 -0.00287 3.10322 D7 3.06247 -0.00015 -0.00017 -0.00371 -0.00388 3.05859 D8 -1.03586 0.00013 0.00097 -0.00127 -0.00030 -1.03616 D9 1.02016 0.00001 0.00077 -0.00350 -0.00274 1.01742 D10 -1.04769 0.00008 0.00140 0.01522 0.01662 -1.03107 D11 -3.05941 0.00031 0.00182 0.01640 0.01821 -3.04119 D12 1.09530 0.00017 0.00103 0.01726 0.01828 1.11359 D13 3.05552 -0.00030 -0.00007 0.01232 0.01225 3.06776 D14 1.04380 -0.00007 0.00035 0.01349 0.01384 1.05764 D15 -1.08467 -0.00021 -0.00044 0.01435 0.01391 -1.07076 D16 0.90993 0.00006 0.00084 0.01605 0.01689 0.92682 D17 -1.10179 0.00029 0.00126 0.01723 0.01849 -1.08330 D18 3.05292 0.00014 0.00047 0.01809 0.01856 3.07148 D19 -1.10575 -0.00013 -0.00253 0.00576 0.00323 -1.10252 D20 3.08596 -0.00021 -0.00254 0.00460 0.00206 3.08802 D21 0.98500 -0.00012 -0.00223 0.00489 0.00265 0.98765 D22 1.07629 0.00030 -0.00124 0.00948 0.00824 1.08453 D23 -1.01518 0.00022 -0.00125 0.00832 0.00707 -1.00811 D24 -3.11614 0.00031 -0.00094 0.00861 0.00767 -3.10848 D25 -3.06886 -0.00010 -0.00245 0.00641 0.00396 -3.06490 D26 1.12286 -0.00018 -0.00246 0.00525 0.00280 1.12565 D27 -0.97811 -0.00009 -0.00215 0.00554 0.00339 -0.97472 D28 -3.09508 0.00006 0.00017 0.00193 0.00210 -3.09298 D29 1.12583 -0.00012 0.00017 -0.00034 -0.00017 1.12566 D30 -1.03128 0.00016 0.00076 0.00196 0.00272 -1.02857 D31 -1.30970 -0.00012 0.00196 -0.01919 -0.01724 -1.32694 D32 1.91995 -0.00021 0.00584 -0.04077 -0.03493 1.88502 D33 0.79680 -0.00007 0.00134 -0.01683 -0.01549 0.78131 D34 -2.25672 -0.00016 0.00522 -0.03840 -0.03319 -2.28991 D35 2.86324 -0.00019 0.00190 -0.02009 -0.01819 2.84505 D36 -0.19029 -0.00028 0.00578 -0.04166 -0.03588 -0.22617 D37 1.30674 -0.00002 -0.00083 0.00124 0.00040 1.30714 D38 -0.75951 -0.00001 -0.00122 0.00278 0.00156 -0.75795 D39 -2.87834 -0.00002 -0.00111 0.00226 0.00114 -2.87719 D40 -1.74647 -0.00011 0.00304 -0.02035 -0.01731 -1.76378 D41 2.47047 -0.00009 0.00265 -0.01881 -0.01616 2.45431 D42 0.35164 -0.00011 0.00276 -0.01933 -0.01657 0.33507 D43 -1.97916 0.00071 0.00143 0.11775 0.11918 -1.85998 Item Value Threshold Converged? Maximum Force 0.003250 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.212628 0.001800 NO RMS Displacement 0.029310 0.001200 NO Predicted change in Energy=-9.771930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.831447 2.022380 -1.344739 2 6 0 -0.685035 1.872030 -0.275684 3 1 0 0.222587 2.389502 0.028553 4 1 0 -1.527777 2.309943 0.256517 5 6 0 -0.568036 0.390627 0.051874 6 6 0 0.545931 -0.287597 -0.778344 7 1 0 0.285833 -0.145704 -1.832897 8 1 0 0.506291 -1.358590 -0.571959 9 6 0 1.916671 0.218241 -0.504458 10 1 0 2.209769 1.176548 -0.910895 11 6 0 2.916215 -0.593051 0.233575 12 1 0 3.323960 -1.398521 -0.391307 13 1 0 2.466960 -1.081263 1.102958 14 1 0 3.758600 0.005809 0.576026 15 6 0 -0.369720 0.169894 1.544631 16 1 0 0.570262 0.620171 1.862334 17 1 0 -0.340792 -0.892064 1.779251 18 1 0 -1.183640 0.627796 2.104709 19 8 0 -1.850175 -0.107866 -0.361425 20 8 0 -1.956509 -1.496408 -0.069114 21 1 0 -1.880303 -1.883280 -0.944720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089460 0.000000 3 H 1.769661 1.088171 0.000000 4 H 1.769630 1.088678 1.766939 0.000000 5 C 2.163916 1.521688 2.149681 2.155633 0.000000 6 C 2.748449 2.536126 2.814692 3.481152 1.546019 7 H 2.487409 2.727407 3.145833 3.699329 2.137546 8 H 3.717216 3.456000 3.806481 4.275738 2.145485 9 C 3.393103 3.091315 2.805066 4.101039 2.552056 10 H 3.186322 3.044187 2.510520 4.076357 3.043155 11 C 4.834928 4.393742 4.024088 5.308198 3.625003 12 H 5.466170 5.175124 4.913646 6.140988 4.306402 13 H 5.148137 4.534056 4.270569 5.307981 3.533049 14 H 5.368839 4.894290 4.299431 5.775544 4.375225 15 C 3.463143 2.512018 2.752450 2.753206 1.521965 16 H 3.770451 2.777416 2.571801 3.136199 2.150855 17 H 4.300470 3.461426 3.761783 3.739051 2.163509 18 H 3.737325 2.731848 3.064556 2.522670 2.156235 19 O 2.557862 2.298888 3.268833 2.516265 1.436381 20 O 3.908305 3.606340 4.456264 3.844236 2.345932 21 H 4.063779 3.997328 4.860666 4.376113 2.808185 6 7 8 9 10 6 C 0.000000 7 H 1.095384 0.000000 8 H 1.091417 1.763423 0.000000 9 C 1.486544 2.134675 2.116630 0.000000 10 H 2.220280 2.509973 3.073050 1.081411 0.000000 11 C 2.595290 3.374809 2.653802 1.483906 2.222692 12 H 3.016852 3.588586 2.823737 2.146435 2.853485 13 H 2.803489 3.775159 2.593545 2.138999 3.036356 14 H 3.498806 4.229181 3.709038 2.145991 2.445494 15 C 2.538490 3.455004 2.753836 3.070617 3.700909 16 H 2.792457 3.784468 3.137733 2.752467 3.269302 17 H 2.773617 3.741300 2.542319 3.397682 4.245162 18 H 3.484445 4.273452 3.737131 4.072766 4.572769 19 O 2.438739 2.594068 2.676111 3.783640 4.293574 20 O 2.868177 3.156489 2.517386 4.258059 5.021071 21 H 2.908694 2.915506 2.471859 4.362022 5.108070 11 12 13 14 15 11 C 0.000000 12 H 1.097960 0.000000 13 H 1.093621 1.751550 0.000000 14 H 1.088814 1.759768 1.768535 0.000000 15 C 3.619161 4.455453 3.131649 4.243601 0.000000 16 H 3.102944 4.091072 2.658758 3.492496 1.089610 17 H 3.617543 4.289316 2.894242 4.365654 1.087951 18 H 4.669092 5.536652 4.153465 5.210516 1.088957 19 O 4.827826 5.332763 4.661499 5.687714 2.429392 20 O 4.964989 5.291195 4.594907 5.944352 2.810451 21 H 5.104867 5.256008 4.871849 6.138286 3.562900 16 17 18 19 20 16 H 0.000000 17 H 1.767421 0.000000 18 H 1.770586 1.768132 0.000000 19 O 3.366550 2.734173 2.658437 0.000000 20 O 3.820336 2.528285 3.136093 1.422955 0.000000 21 H 4.489108 3.282168 4.011217 1.869020 0.960293 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 -0.832227 2.042777 -1.303912 2 6 0 -0.679035 1.874446 -0.238492 3 1 0 0.231275 2.385616 0.068359 4 1 0 -1.517670 2.304506 0.306447 5 6 0 -0.561951 0.387642 0.063571 6 6 0 0.545621 -0.278076 -0.785120 7 1 0 0.278829 -0.118297 -1.835433 8 1 0 0.505846 -1.352308 -0.596345 9 6 0 1.918823 0.221375 -0.511848 10 1 0 2.210585 1.185946 -0.904181 11 6 0 2.922046 -0.603380 0.205996 12 1 0 3.324578 -1.398845 -0.434877 13 1 0 2.477809 -1.105437 1.070056 14 1 0 3.767482 -0.011387 0.552839 15 6 0 -0.354184 0.141811 1.551112 16 1 0 0.588480 0.585529 1.870095 17 1 0 -0.325195 -0.923946 1.767817 18 1 0 -1.163787 0.591356 2.124068 19 8 0 -1.847456 -0.102255 -0.349551 20 8 0 -1.953802 -1.495338 -0.079716 21 1 0 -1.883861 -1.867663 -0.962125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8796480 1.3138761 1.1634067 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 413.2097834166 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 = 413.1961165112 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003693 -0.000153 -0.003746 Ang= -0.60 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) = -386.795306770 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0060 = 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 -0.000084035 0.000018470 -0.000298249 2 6 0.000179326 -0.000383612 -0.000092912 3 1 0.000486621 0.000122600 0.000085434 4 1 -0.000285665 0.000058596 0.000181814 5 6 0.000354566 0.000122901 0.000882115 6 6 0.000018693 0.000390948 -0.000059173 7 1 -0.000130145 0.000347189 -0.000168164 8 1 0.000042281 -0.000495000 0.000170458 9 6 -0.000101411 0.000018583 -0.000341490 10 1 0.000056775 0.000274866 -0.000169714 11 6 -0.000248473 0.000043639 0.000201484 12 1 0.000081180 -0.000305869 -0.000178683 13 1 -0.000022199 -0.000146307 0.000360210 14 1 0.000252792 0.000233583 0.000047069 15 6 0.000329138 0.000082447 -0.000227526 16 1 0.000271558 0.000178380 0.000187074 17 1 -0.000081358 -0.000320053 0.000005711 18 1 -0.000343619 0.000138786 0.000070991 19 8 -0.000665763 0.000467228 -0.000995043 20 8 0.000016025 -0.000383034 0.001803732 21 1 -0.000126285 -0.000464338 -0.001465138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803732 RMS 0.000416170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001513584 RMS 0.000267412 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= -7.27D-05 DEPred=-9.77D-05 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5057D-01 Trust test= 7.44D-01 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00334 0.00350 0.00476 0.00808 Eigenvalues --- 0.00829 0.00855 0.00999 0.03954 0.04305 Eigenvalues --- 0.05527 0.05576 0.05601 0.05689 0.05694 Eigenvalues --- 0.05826 0.07053 0.07062 0.07240 0.09612 Eigenvalues --- 0.13028 0.15677 0.15974 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16092 0.16602 0.16909 0.21803 Eigenvalues --- 0.22189 0.27307 0.27602 0.29426 0.30294 Eigenvalues --- 0.32905 0.33047 0.33350 0.33627 0.33791 Eigenvalues --- 0.34111 0.34128 0.34170 0.34176 0.34225 Eigenvalues --- 0.34302 0.34380 0.34843 0.35179 0.36337 Eigenvalues --- 0.43799 0.53903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.44096343D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79468 0.20532 Iteration 1 RMS(Cart)= 0.01788367 RMS(Int)= 0.00018464 Iteration 2 RMS(Cart)= 0.00022391 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05878 0.00031 -0.00017 0.00092 0.00075 2.05953 R2 2.05634 0.00049 -0.00002 0.00103 0.00101 2.05735 R3 2.05730 0.00033 -0.00017 0.00098 0.00081 2.05811 R4 2.87557 -0.00018 -0.00050 0.00030 -0.00020 2.87537 R5 2.92155 -0.00012 -0.00108 0.00134 0.00026 2.92181 R6 2.87610 0.00005 -0.00077 0.00135 0.00058 2.87668 R7 2.71437 0.00101 0.00059 0.00047 0.00106 2.71542 R8 2.06998 0.00024 -0.00004 0.00051 0.00047 2.07045 R9 2.06248 0.00052 -0.00030 0.00164 0.00134 2.06382 R10 2.80916 0.00004 -0.00058 0.00104 0.00046 2.80962 R11 2.04357 0.00032 -0.00009 0.00078 0.00070 2.04427 R12 2.80418 0.00035 -0.00049 0.00156 0.00107 2.80525 R13 2.07484 0.00036 -0.00014 0.00098 0.00084 2.07569 R14 2.06664 0.00036 -0.00019 0.00109 0.00090 2.06754 R15 2.05756 0.00034 -0.00012 0.00090 0.00077 2.05833 R16 2.05907 0.00036 -0.00009 0.00089 0.00081 2.05987 R17 2.05593 0.00031 -0.00023 0.00108 0.00084 2.05677 R18 2.05783 0.00035 -0.00014 0.00095 0.00081 2.05864 R19 2.68900 0.00090 0.00212 -0.00256 -0.00044 2.68856 R20 1.81469 0.00151 -0.00024 0.00245 0.00221 1.81690 A1 1.89739 0.00005 0.00004 0.00011 0.00016 1.89754 A2 1.89669 0.00004 0.00026 -0.00032 -0.00006 1.89662 A3 1.93469 0.00000 -0.00022 0.00032 0.00010 1.93479 A4 1.89410 0.00013 0.00012 0.00057 0.00069 1.89479 A5 1.91627 -0.00013 -0.00012 -0.00047 -0.00059 1.91567 A6 1.92398 -0.00008 -0.00007 -0.00020 -0.00027 1.92371 A7 1.94645 -0.00031 -0.00057 -0.00109 -0.00165 1.94480 A8 1.94157 0.00005 -0.00033 0.00090 0.00057 1.94214 A9 1.77960 0.00009 0.00002 0.00040 0.00041 1.78001 A10 1.94893 0.00017 -0.00005 0.00070 0.00065 1.94958 A11 1.91389 -0.00003 0.00041 -0.00107 -0.00066 1.91323 A12 1.92644 0.00001 0.00055 0.00009 0.00064 1.92708 A13 1.86405 -0.00007 0.00009 -0.00103 -0.00094 1.86311 A14 1.87839 -0.00006 0.00002 -0.00023 -0.00020 1.87818 A15 2.00005 0.00002 -0.00073 0.00100 0.00026 2.00031 A16 1.87605 0.00013 0.00024 0.00111 0.00134 1.87740 A17 1.93077 -0.00006 0.00005 -0.00087 -0.00082 1.92995 A18 1.90981 0.00005 0.00038 0.00006 0.00043 1.91025 A19 2.07398 -0.00006 -0.00006 -0.00001 -0.00008 2.07390 A20 2.12552 0.00001 0.00011 -0.00018 -0.00007 2.12546 A21 2.08157 0.00006 -0.00029 0.00095 0.00065 2.08222 A22 1.94784 0.00000 -0.00001 0.00000 -0.00001 1.94782 A23 1.94200 0.00020 -0.00004 0.00103 0.00099 1.94299 A24 1.95720 -0.00014 -0.00032 -0.00016 -0.00049 1.95671 A25 1.85198 -0.00006 0.00022 -0.00045 -0.00023 1.85175 A26 1.87044 0.00004 0.00006 -0.00002 0.00005 1.87048 A27 1.88949 -0.00004 0.00014 -0.00047 -0.00033 1.88916 A28 1.91607 0.00018 -0.00025 0.00160 0.00135 1.91742 A29 1.93536 -0.00010 -0.00029 -0.00003 -0.00032 1.93504 A30 1.92418 -0.00021 0.00002 -0.00130 -0.00128 1.92290 A31 1.89395 0.00003 0.00008 0.00055 0.00063 1.89458 A32 1.89764 0.00002 0.00021 -0.00015 0.00006 1.89771 A33 1.89590 0.00007 0.00024 -0.00066 -0.00043 1.89547 A34 1.92437 0.00011 0.00023 -0.00124 -0.00101 1.92335 A35 1.77204 -0.00026 -0.00128 0.00037 -0.00091 1.77113 D1 0.95781 -0.00003 0.00066 0.00418 0.00485 0.96266 D2 -3.13694 0.00001 -0.00007 0.00496 0.00489 -3.13205 D3 -1.08336 0.00009 0.00043 0.00568 0.00611 -1.07725 D4 -1.13880 -0.00001 0.00082 0.00414 0.00497 -1.13383 D5 1.04964 0.00003 0.00009 0.00492 0.00501 1.05465 D6 3.10322 0.00011 0.00059 0.00564 0.00623 3.10945 D7 3.05859 -0.00004 0.00080 0.00386 0.00466 3.06324 D8 -1.03616 0.00000 0.00006 0.00464 0.00470 -1.03146 D9 1.01742 0.00008 0.00056 0.00536 0.00592 1.02334 D10 -1.03107 0.00003 -0.00341 -0.00760 -0.01102 -1.04209 D11 -3.04119 -0.00006 -0.00374 -0.00827 -0.01201 -3.05320 D12 1.11359 -0.00009 -0.00375 -0.00883 -0.01258 1.10101 D13 3.06776 0.00006 -0.00251 -0.00849 -0.01101 3.05676 D14 1.05764 -0.00002 -0.00284 -0.00915 -0.01200 1.04565 D15 -1.07076 -0.00005 -0.00286 -0.00972 -0.01257 -1.08333 D16 0.92682 -0.00005 -0.00347 -0.00833 -0.01180 0.91502 D17 -1.08330 -0.00013 -0.00380 -0.00899 -0.01279 -1.09609 D18 3.07148 -0.00016 -0.00381 -0.00956 -0.01337 3.05812 D19 -1.10252 0.00016 -0.00066 0.00436 0.00370 -1.09883 D20 3.08802 0.00006 -0.00042 0.00267 0.00224 3.09027 D21 0.98765 0.00018 -0.00054 0.00437 0.00383 0.99148 D22 1.08453 -0.00007 -0.00169 0.00414 0.00245 1.08698 D23 -1.00811 -0.00017 -0.00145 0.00245 0.00100 -1.00711 D24 -3.10848 -0.00006 -0.00157 0.00415 0.00258 -3.10590 D25 -3.06490 0.00002 -0.00081 0.00332 0.00251 -3.06239 D26 1.12565 -0.00008 -0.00057 0.00163 0.00106 1.12671 D27 -0.97472 0.00003 -0.00070 0.00334 0.00264 -0.97208 D28 -3.09298 -0.00013 -0.00043 0.00056 0.00013 -3.09285 D29 1.12566 0.00019 0.00003 0.00206 0.00210 1.12776 D30 -1.02857 -0.00002 -0.00056 0.00185 0.00129 -1.02727 D31 -1.32694 -0.00008 0.00354 -0.01638 -0.01284 -1.33978 D32 1.88502 -0.00014 0.00717 -0.02896 -0.02179 1.86323 D33 0.78131 -0.00020 0.00318 -0.01768 -0.01450 0.76681 D34 -2.28991 -0.00026 0.00681 -0.03026 -0.02345 -2.31336 D35 2.84505 -0.00005 0.00373 -0.01681 -0.01308 2.83198 D36 -0.22617 -0.00011 0.00737 -0.02939 -0.02203 -0.24820 D37 1.30714 0.00000 -0.00008 -0.00209 -0.00217 1.30497 D38 -0.75795 -0.00006 -0.00032 -0.00220 -0.00252 -0.76047 D39 -2.87719 -0.00004 -0.00023 -0.00222 -0.00246 -2.87965 D40 -1.76378 -0.00006 0.00355 -0.01469 -0.01113 -1.77492 D41 2.45431 -0.00011 0.00332 -0.01480 -0.01149 2.44282 D42 0.33507 -0.00010 0.00340 -0.01482 -0.01142 0.32365 D43 -1.85998 -0.00046 -0.02447 -0.01352 -0.03799 -1.89797 Item Value Threshold Converged? Maximum Force 0.001514 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.077569 0.001800 NO RMS Displacement 0.017945 0.001200 NO Predicted change in Energy=-2.821229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.825318 2.023910 -1.338542 2 6 0 -0.674526 1.869258 -0.270307 3 1 0 0.238551 2.379798 0.031220 4 1 0 -1.512382 2.310697 0.267543 5 6 0 -0.565206 0.386279 0.052227 6 6 0 0.545655 -0.292788 -0.781716 7 1 0 0.278694 -0.154509 -1.835294 8 1 0 0.509637 -1.363663 -0.570354 9 6 0 1.917003 0.217872 -0.518729 10 1 0 2.209123 1.169752 -0.941621 11 6 0 2.914864 -0.576672 0.240635 12 1 0 3.320723 -1.399576 -0.363189 13 1 0 2.465207 -1.041187 1.123289 14 1 0 3.759002 0.029394 0.567011 15 6 0 -0.367729 0.158594 1.544364 16 1 0 0.573002 0.605630 1.865868 17 1 0 -0.342144 -0.904939 1.774261 18 1 0 -1.182046 0.615880 2.105203 19 8 0 -1.849719 -0.105165 -0.364075 20 8 0 -1.961395 -1.493892 -0.075790 21 1 0 -1.921351 -1.876075 -0.957119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089854 0.000000 3 H 1.770515 1.088705 0.000000 4 H 1.770258 1.089107 1.768160 0.000000 5 C 2.164193 1.521581 2.149554 2.155665 0.000000 6 C 2.748947 2.534723 2.810319 3.480603 1.546157 7 H 2.492211 2.730100 3.147729 3.702313 2.137136 8 H 3.721272 3.456016 3.801168 4.276863 2.145970 9 C 3.384404 3.082988 2.791697 4.093754 2.552589 10 H 3.177257 3.042269 2.508742 4.075958 3.049338 11 C 4.821389 4.373484 3.993398 5.285654 3.615751 12 H 5.464543 5.162937 4.892751 6.125590 4.296777 13 H 5.126693 4.502302 4.225370 5.271493 3.516850 14 H 5.350253 4.872614 4.266737 5.751653 4.369341 15 C 3.464093 2.512673 2.755163 2.751736 1.522272 16 H 3.772938 2.777828 2.573997 3.132208 2.152424 17 H 4.301297 3.462211 3.763627 3.738980 2.163885 18 H 3.737538 2.733420 3.070978 2.521611 2.155904 19 O 2.555767 2.299613 3.269888 2.519747 1.436941 20 O 3.906424 3.606196 4.456084 3.846348 2.345373 21 H 4.068987 4.006720 4.873853 4.381337 2.824208 6 7 8 9 10 6 C 0.000000 7 H 1.095635 0.000000 8 H 1.092129 1.765067 0.000000 9 C 1.486785 2.134495 2.117687 0.000000 10 H 2.220747 2.505768 3.073155 1.081780 0.000000 11 C 2.595947 3.381877 2.657475 1.484473 2.223915 12 H 3.016811 3.601559 2.818938 2.147268 2.858616 13 H 2.806033 3.784210 2.607042 2.140556 3.036064 14 H 3.499780 4.232898 3.713836 2.146465 2.445099 15 C 2.539422 3.455139 2.749376 3.078940 3.720582 16 H 2.795998 3.789859 3.133258 2.764598 3.298049 17 H 2.774154 3.738645 2.536371 3.409142 4.264894 18 H 3.484958 4.272561 3.733495 4.080140 4.592379 19 O 2.438739 2.587868 2.681964 3.783711 4.293387 20 O 2.868150 3.147665 2.523401 4.262429 5.023732 21 H 2.936611 2.928340 2.514330 4.394288 5.132067 11 12 13 14 15 11 C 0.000000 12 H 1.098406 0.000000 13 H 1.094095 1.752133 0.000000 14 H 1.089223 1.760487 1.769038 0.000000 15 C 3.607734 4.435238 3.105206 4.242855 0.000000 16 H 3.086024 4.066881 2.616079 3.488506 1.090037 17 H 3.614951 4.269655 2.885056 4.376052 1.088398 18 H 4.656551 5.516336 4.124619 5.208067 1.089387 19 O 4.825894 5.330007 4.659075 5.687071 2.430639 20 O 4.971853 5.290772 4.608420 5.954539 2.809872 21 H 5.148984 5.297089 4.926157 6.182248 3.579251 16 17 18 19 20 16 H 0.000000 17 H 1.768531 0.000000 18 H 1.771322 1.768572 0.000000 19 O 3.368598 2.735855 2.657636 0.000000 20 O 3.821151 2.528147 3.132931 1.422724 0.000000 21 H 4.511088 3.301126 4.016743 1.868945 0.961461 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 -0.814923 2.049482 -1.295405 2 6 0 -0.657110 1.875901 -0.231099 3 1 0 0.262307 2.374186 0.071660 4 1 0 -1.487241 2.314878 0.320568 5 6 0 -0.557109 0.386949 0.065936 6 6 0 0.541828 -0.286826 -0.787860 7 1 0 0.267836 -0.128950 -1.836869 8 1 0 0.498921 -1.360755 -0.594003 9 6 0 1.919191 0.208631 -0.527238 10 1 0 2.215600 1.165099 -0.936577 11 6 0 2.916537 -0.606229 0.210978 12 1 0 3.311151 -1.422125 -0.409578 13 1 0 2.470036 -1.081830 1.089320 14 1 0 3.767972 -0.012307 0.540707 15 6 0 -0.349917 0.132928 1.552494 16 1 0 0.596801 0.567171 1.873957 17 1 0 -0.331023 -0.934450 1.764520 18 1 0 -1.156206 0.587182 2.127224 19 8 0 -1.848675 -0.087424 -0.348341 20 8 0 -1.969171 -1.479839 -0.082248 21 1 0 -1.938988 -1.847606 -0.970079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8864089 1.3121595 1.1651035 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 413.1956042934 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 = 413.1819252791 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000612 -0.000512 0.003215 Ang= -0.38 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) = -386.795343270 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.000006613 -0.000033340 -0.000051230 2 6 -0.000023956 -0.000090638 0.000073682 3 1 0.000115996 -0.000005251 0.000003394 4 1 -0.000063950 0.000030478 0.000018709 5 6 0.000430746 -0.000034983 0.000425311 6 6 0.000176493 -0.000034777 -0.000123820 7 1 -0.000051168 0.000222397 0.000088783 8 1 -0.000056075 -0.000072581 -0.000067973 9 6 -0.000069864 -0.000035075 -0.000124406 10 1 0.000054819 -0.000014600 -0.000057845 11 6 -0.000104132 0.000073971 0.000118085 12 1 -0.000067682 -0.000075986 -0.000014373 13 1 0.000054156 -0.000026805 0.000095811 14 1 0.000049913 0.000064550 -0.000029164 15 6 0.000030756 0.000039018 -0.000184993 16 1 -0.000007474 0.000069773 0.000018961 17 1 -0.000025558 -0.000030969 -0.000037097 18 1 -0.000086595 0.000052727 0.000018778 19 8 -0.000364649 0.001077699 -0.000627284 20 8 0.000011308 -0.001283833 0.000754805 21 1 0.000003528 0.000108225 -0.000298136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283833 RMS 0.000272458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238454 RMS 0.000156926 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= -3.65D-05 DEPred=-2.82D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 8.4853D-01 2.2419D-01 Trust test= 1.29D+00 RLast= 7.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00241 0.00287 0.00344 0.00389 0.00745 Eigenvalues --- 0.00833 0.00870 0.00999 0.03937 0.04332 Eigenvalues --- 0.05546 0.05581 0.05595 0.05693 0.05695 Eigenvalues --- 0.05802 0.07055 0.07095 0.07234 0.09599 Eigenvalues --- 0.13026 0.15883 0.15925 0.15982 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.16182 0.16555 0.16706 0.21858 Eigenvalues --- 0.22207 0.27492 0.28943 0.29335 0.30281 Eigenvalues --- 0.32865 0.33054 0.33371 0.33529 0.33795 Eigenvalues --- 0.34058 0.34129 0.34166 0.34179 0.34227 Eigenvalues --- 0.34296 0.34377 0.34935 0.36083 0.39159 Eigenvalues --- 0.43769 0.55269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.98369898D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50172 -0.41337 -0.08835 Iteration 1 RMS(Cart)= 0.01915420 RMS(Int)= 0.00020400 Iteration 2 RMS(Cart)= 0.00025982 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00005 0.00045 0.00013 0.00057 2.06010 R2 2.05735 0.00010 0.00052 0.00027 0.00079 2.05814 R3 2.05811 0.00007 0.00048 0.00023 0.00071 2.05882 R4 2.87537 -0.00011 0.00011 -0.00044 -0.00032 2.87505 R5 2.92181 0.00001 0.00059 0.00059 0.00119 2.92300 R6 2.87668 -0.00021 0.00062 -0.00075 -0.00013 2.87655 R7 2.71542 0.00040 0.00028 0.00124 0.00152 2.71694 R8 2.07045 -0.00004 0.00026 -0.00032 -0.00007 2.07038 R9 2.06382 0.00006 0.00080 0.00024 0.00105 2.06487 R10 2.80962 -0.00008 0.00048 -0.00028 0.00020 2.80982 R11 2.04427 0.00002 0.00039 -0.00003 0.00036 2.04463 R12 2.80525 0.00002 0.00075 0.00012 0.00087 2.80612 R13 2.07569 0.00004 0.00048 0.00006 0.00054 2.07623 R14 2.06754 0.00007 0.00053 0.00023 0.00077 2.06831 R15 2.05833 0.00007 0.00044 0.00016 0.00060 2.05894 R16 2.05987 0.00003 0.00044 0.00000 0.00045 2.06032 R17 2.05677 0.00002 0.00052 0.00002 0.00054 2.05731 R18 2.05864 0.00010 0.00047 0.00032 0.00079 2.05943 R19 2.68856 0.00124 -0.00113 0.00312 0.00199 2.69055 R20 1.81690 0.00023 0.00121 0.00045 0.00166 1.81856 A1 1.89754 0.00004 0.00006 -0.00005 0.00001 1.89755 A2 1.89662 0.00001 -0.00014 0.00001 -0.00014 1.89649 A3 1.93479 -0.00006 0.00015 -0.00065 -0.00051 1.93428 A4 1.89479 0.00004 0.00029 0.00058 0.00088 1.89567 A5 1.91567 -0.00006 -0.00024 -0.00034 -0.00058 1.91509 A6 1.92371 0.00004 -0.00010 0.00047 0.00037 1.92407 A7 1.94480 -0.00007 -0.00059 -0.00068 -0.00127 1.94353 A8 1.94214 -0.00008 0.00043 -0.00071 -0.00028 1.94186 A9 1.78001 0.00009 0.00020 0.00063 0.00083 1.78085 A10 1.94958 0.00016 0.00035 0.00159 0.00193 1.95152 A11 1.91323 -0.00008 -0.00051 -0.00066 -0.00116 1.91207 A12 1.92708 -0.00004 0.00008 -0.00030 -0.00022 1.92686 A13 1.86311 -0.00011 -0.00051 -0.00146 -0.00197 1.86114 A14 1.87818 -0.00008 -0.00011 -0.00031 -0.00043 1.87776 A15 2.00031 0.00014 0.00045 0.00104 0.00149 2.00180 A16 1.87740 0.00006 0.00057 0.00086 0.00143 1.87883 A17 1.92995 -0.00003 -0.00043 -0.00060 -0.00103 1.92892 A18 1.91025 0.00001 0.00006 0.00046 0.00052 1.91076 A19 2.07390 0.00001 -0.00001 0.00022 0.00018 2.07408 A20 2.12546 0.00002 -0.00008 -0.00006 -0.00017 2.12528 A21 2.08222 -0.00003 0.00045 0.00007 0.00050 2.08272 A22 1.94782 -0.00005 0.00000 -0.00062 -0.00062 1.94721 A23 1.94299 0.00013 0.00051 0.00116 0.00168 1.94467 A24 1.95671 -0.00007 -0.00011 -0.00040 -0.00051 1.95621 A25 1.85175 -0.00004 -0.00021 -0.00047 -0.00068 1.85107 A26 1.87048 0.00006 0.00000 0.00043 0.00043 1.87091 A27 1.88916 -0.00002 -0.00022 -0.00012 -0.00035 1.88881 A28 1.91742 0.00002 0.00079 0.00035 0.00114 1.91856 A29 1.93504 -0.00005 -0.00004 -0.00014 -0.00018 1.93487 A30 1.92290 -0.00005 -0.00065 -0.00069 -0.00134 1.92156 A31 1.89458 0.00005 0.00028 0.00080 0.00108 1.89566 A32 1.89771 0.00000 -0.00006 -0.00039 -0.00045 1.89726 A33 1.89547 0.00004 -0.00032 0.00007 -0.00025 1.89523 A34 1.92335 -0.00035 -0.00061 -0.00030 -0.00090 1.92245 A35 1.77113 -0.00039 0.00009 -0.00126 -0.00117 1.76996 D1 0.96266 -0.00006 0.00215 0.00157 0.00372 0.96638 D2 -3.13205 0.00004 0.00248 0.00260 0.00508 -3.12697 D3 -1.07725 0.00001 0.00288 0.00228 0.00517 -1.07208 D4 -1.13383 -0.00003 0.00214 0.00227 0.00441 -1.12943 D5 1.05465 0.00007 0.00248 0.00330 0.00577 1.06042 D6 3.10945 0.00004 0.00287 0.00298 0.00585 3.11530 D7 3.06324 -0.00006 0.00199 0.00147 0.00346 3.06670 D8 -1.03146 0.00004 0.00233 0.00250 0.00483 -1.02664 D9 1.02334 0.00001 0.00273 0.00218 0.00491 1.02825 D10 -1.04209 0.00001 -0.00406 0.01506 0.01100 -1.03109 D11 -3.05320 0.00003 -0.00442 0.01494 0.01053 -3.04267 D12 1.10101 -0.00002 -0.00470 0.01390 0.00920 1.11020 D13 3.05676 0.00003 -0.00444 0.01532 0.01088 3.06764 D14 1.04565 0.00006 -0.00480 0.01520 0.01040 1.05605 D15 -1.08333 0.00001 -0.00508 0.01415 0.00907 -1.07426 D16 0.91502 0.00003 -0.00443 0.01508 0.01066 0.92568 D17 -1.09609 0.00005 -0.00478 0.01496 0.01018 -1.08591 D18 3.05812 0.00000 -0.00507 0.01392 0.00885 3.06697 D19 -1.09883 0.00005 0.00214 0.00626 0.00840 -1.09042 D20 3.09027 0.00001 0.00131 0.00512 0.00642 3.09669 D21 0.99148 0.00003 0.00215 0.00557 0.00773 0.99921 D22 1.08698 0.00003 0.00196 0.00602 0.00798 1.09496 D23 -1.00711 -0.00001 0.00112 0.00488 0.00600 -1.00111 D24 -3.10590 0.00001 0.00197 0.00533 0.00731 -3.09859 D25 -3.06239 0.00001 0.00161 0.00607 0.00768 -3.05471 D26 1.12671 -0.00003 0.00078 0.00492 0.00570 1.13241 D27 -0.97208 -0.00001 0.00162 0.00538 0.00700 -0.96508 D28 -3.09285 0.00000 0.00025 0.00057 0.00082 -3.09202 D29 1.12776 0.00007 0.00104 0.00131 0.00235 1.13011 D30 -1.02727 -0.00006 0.00089 -0.00004 0.00085 -1.02643 D31 -1.33978 -0.00008 -0.00796 -0.01944 -0.02741 -1.36719 D32 1.86323 -0.00008 -0.01402 -0.02389 -0.03791 1.82532 D33 0.76681 -0.00014 -0.00864 -0.02107 -0.02971 0.73710 D34 -2.31336 -0.00015 -0.01470 -0.02552 -0.04021 -2.35357 D35 2.83198 -0.00008 -0.00817 -0.02009 -0.02826 2.80372 D36 -0.24820 -0.00008 -0.01422 -0.02454 -0.03876 -0.28696 D37 1.30497 -0.00005 -0.00105 -0.00825 -0.00930 1.29567 D38 -0.76047 -0.00005 -0.00113 -0.00802 -0.00914 -0.76961 D39 -2.87965 -0.00006 -0.00113 -0.00841 -0.00954 -2.88919 D40 -1.77492 -0.00005 -0.00712 -0.01272 -0.01984 -1.79476 D41 2.44282 -0.00005 -0.00719 -0.01249 -0.01968 2.42314 D42 0.32365 -0.00007 -0.00719 -0.01288 -0.02008 0.30357 D43 -1.89797 -0.00005 -0.00853 -0.00657 -0.01511 -1.91308 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.076434 0.001800 NO RMS Displacement 0.019150 0.001200 NO Predicted change in Energy=-1.806010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.837465 2.026695 -1.332111 2 6 0 -0.675211 1.868976 -0.265695 3 1 0 0.241535 2.378645 0.027561 4 1 0 -1.507975 2.308424 0.282358 5 6 0 -0.561498 0.385139 0.050506 6 6 0 0.545338 -0.287733 -0.794896 7 1 0 0.274579 -0.134317 -1.845367 8 1 0 0.505905 -1.361442 -0.596026 9 6 0 1.919764 0.215024 -0.532159 10 1 0 2.222374 1.158376 -0.967103 11 6 0 2.902850 -0.571662 0.255052 12 1 0 3.297829 -1.418578 -0.322742 13 1 0 2.444343 -1.003431 1.150193 14 1 0 3.755215 0.031546 0.566047 15 6 0 -0.355210 0.152552 1.540623 16 1 0 0.582396 0.607216 1.861354 17 1 0 -0.319980 -0.912054 1.765581 18 1 0 -1.172166 0.600266 2.106140 19 8 0 -1.847847 -0.108378 -0.360417 20 8 0 -1.953664 -1.499176 -0.074716 21 1 0 -1.931465 -1.877489 -0.959297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090158 0.000000 3 H 1.771106 1.089121 0.000000 4 H 1.770725 1.089483 1.769361 0.000000 5 C 2.163907 1.521409 2.149291 2.156061 0.000000 6 C 2.749058 2.534006 2.806832 3.480891 1.546786 7 H 2.483958 2.722251 3.134315 3.697526 2.136163 8 H 3.718325 3.455395 3.800922 4.277288 2.146602 9 C 3.394759 3.088763 2.794816 4.098190 2.554427 10 H 3.201534 3.064788 2.530245 4.098691 3.063227 11 C 4.822914 4.362386 3.979782 5.267924 3.599863 12 H 5.476257 5.157162 4.886978 6.111665 4.276344 13 H 5.110163 4.470691 4.189404 5.228991 3.488914 14 H 5.355029 4.867918 4.259671 5.741588 4.361746 15 C 3.463753 2.512230 2.756983 2.749525 1.522203 16 H 3.772154 2.774518 2.572342 3.123618 2.153366 17 H 4.301131 3.462137 3.763603 3.739353 2.163914 18 H 3.737418 2.735359 3.079232 2.521260 2.155186 19 O 2.554133 2.300864 3.271288 2.523808 1.437745 20 O 3.906240 3.607681 4.457225 3.850190 2.346156 21 H 4.071668 4.011890 4.879600 4.386676 2.831254 6 7 8 9 10 6 C 0.000000 7 H 1.095599 0.000000 8 H 1.092683 1.766409 0.000000 9 C 1.486891 2.133821 2.118567 0.000000 10 H 2.221111 2.497260 3.071392 1.081971 0.000000 11 C 2.596318 3.392763 2.663350 1.484935 2.224801 12 H 3.012963 3.620464 2.805850 2.147457 2.865745 13 H 2.811016 3.799555 2.633438 2.142457 3.034077 14 H 3.501060 4.237601 3.721404 2.146765 2.443338 15 C 2.541552 3.455989 2.756623 3.078285 3.734208 16 H 2.803207 3.792678 3.149633 2.769706 3.315640 17 H 2.773913 3.741300 2.541894 3.400936 4.268232 18 H 3.486312 4.271662 3.737101 4.082777 4.612939 19 O 2.438908 2.590452 2.676907 3.785364 4.305744 20 O 2.869017 3.156439 2.517978 4.260420 5.029734 21 H 2.947695 2.947948 2.517745 4.403751 5.144989 11 12 13 14 15 11 C 0.000000 12 H 1.098691 0.000000 13 H 1.094500 1.752234 0.000000 14 H 1.089543 1.761252 1.769404 0.000000 15 C 3.576610 4.391500 3.053888 4.226114 0.000000 16 H 3.058507 4.030843 2.562573 3.475053 1.090273 17 H 3.575500 4.207874 2.833467 4.351607 1.088683 18 H 4.626629 5.473213 4.069990 5.193690 1.089805 19 O 4.812749 5.309993 4.637452 5.680865 2.431050 20 O 4.955276 5.257965 4.592235 5.945165 2.809373 21 H 5.152711 5.287846 4.935749 6.189461 3.585421 16 17 18 19 20 16 H 0.000000 17 H 1.769644 0.000000 18 H 1.771569 1.768986 0.000000 19 O 3.369633 2.738638 2.653794 0.000000 20 O 3.823200 2.529887 3.126424 1.423777 0.000000 21 H 4.522094 3.309669 4.014064 1.869600 0.962340 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 -0.825258 2.061432 -1.277174 2 6 0 -0.654563 1.879297 -0.215978 3 1 0 0.270335 2.372940 0.079092 4 1 0 -1.477323 2.315670 0.349369 5 6 0 -0.553735 0.387939 0.067515 6 6 0 0.537741 -0.278323 -0.802726 7 1 0 0.258657 -0.099691 -1.847015 8 1 0 0.488711 -1.355558 -0.626330 9 6 0 1.919908 0.204255 -0.542771 10 1 0 2.228445 1.153445 -0.960510 11 6 0 2.901962 -0.609328 0.217942 12 1 0 3.282338 -1.447822 -0.381527 13 1 0 2.447397 -1.055263 1.108135 14 1 0 3.763655 -0.021877 0.533361 15 6 0 -0.335781 0.121453 1.550277 16 1 0 0.609648 0.559301 1.871444 17 1 0 -0.309810 -0.948021 1.752221 18 1 0 -1.142480 0.565550 2.133105 19 8 0 -1.849145 -0.083164 -0.341247 20 8 0 -1.967119 -1.478555 -0.084130 21 1 0 -1.957389 -1.838118 -0.976720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8802771 1.3163364 1.1694223 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 413.2714193425 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 = 413.2577048822 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002479 -0.001107 0.000910 Ang= -0.33 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) = -386.795364213 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 0.000036408 -0.000022005 0.000148575 2 6 -0.000171837 0.000085094 0.000011307 3 1 -0.000111602 -0.000104949 -0.000059450 4 1 0.000157272 -0.000018526 -0.000079710 5 6 0.000400891 -0.000305494 0.000207775 6 6 0.000102294 -0.000102124 -0.000247441 7 1 0.000057105 -0.000011114 0.000220951 8 1 -0.000057297 0.000240166 -0.000081760 9 6 -0.000108275 0.000004551 0.000055910 10 1 0.000019601 -0.000157574 0.000050491 11 6 0.000067235 0.000062659 0.000022309 12 1 -0.000164775 0.000108398 0.000087320 13 1 0.000130132 0.000059622 -0.000132052 14 1 -0.000137505 -0.000091898 -0.000079228 15 6 -0.000233082 -0.000002756 -0.000014522 16 1 -0.000205251 -0.000043576 -0.000075411 17 1 0.000035858 0.000165928 -0.000002923 18 1 0.000122232 -0.000067098 -0.000076130 19 8 0.000013324 0.000843304 -0.000333712 20 8 0.000004744 -0.001116714 -0.000174034 21 1 0.000042530 0.000474107 0.000551733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116714 RMS 0.000238296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699300 RMS 0.000145594 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 1 2 3 4 5 6 DE= -2.09D-05 DEPred=-1.81D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0468D-01 Trust test= 1.16D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00279 0.00347 0.00421 0.00720 Eigenvalues --- 0.00833 0.00907 0.01029 0.03921 0.04353 Eigenvalues --- 0.05557 0.05579 0.05614 0.05692 0.05703 Eigenvalues --- 0.05861 0.07052 0.07129 0.07250 0.09591 Eigenvalues --- 0.13040 0.15626 0.15907 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16062 Eigenvalues --- 0.16100 0.16148 0.16379 0.16663 0.21868 Eigenvalues --- 0.22144 0.27210 0.27749 0.29347 0.30227 Eigenvalues --- 0.32874 0.33064 0.33343 0.33573 0.33796 Eigenvalues --- 0.34066 0.34129 0.34171 0.34178 0.34226 Eigenvalues --- 0.34294 0.34387 0.34951 0.35677 0.41028 Eigenvalues --- 0.43981 0.62814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.57372231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20733 -0.23913 0.03047 0.00133 Iteration 1 RMS(Cart)= 0.00900053 RMS(Int)= 0.00006060 Iteration 2 RMS(Cart)= 0.00006848 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 -0.00015 0.00009 -0.00023 -0.00014 2.05996 R2 2.05814 -0.00016 0.00013 -0.00020 -0.00007 2.05808 R3 2.05882 -0.00017 0.00012 -0.00026 -0.00014 2.05869 R4 2.87505 -0.00006 -0.00006 -0.00009 -0.00015 2.87490 R5 2.92300 -0.00006 0.00023 0.00021 0.00045 2.92345 R6 2.87655 -0.00021 -0.00005 -0.00032 -0.00037 2.87617 R7 2.71694 -0.00014 0.00029 -0.00004 0.00025 2.71719 R8 2.07038 -0.00023 -0.00003 -0.00055 -0.00058 2.06980 R9 2.06487 -0.00025 0.00017 -0.00034 -0.00017 2.06470 R10 2.80982 -0.00018 0.00002 -0.00030 -0.00028 2.80953 R11 2.04463 -0.00015 0.00005 -0.00024 -0.00019 2.04444 R12 2.80612 -0.00020 0.00014 -0.00020 -0.00006 2.80606 R13 2.07623 -0.00019 0.00008 -0.00033 -0.00025 2.07598 R14 2.06831 -0.00019 0.00013 -0.00029 -0.00016 2.06814 R15 2.05894 -0.00018 0.00010 -0.00032 -0.00022 2.05872 R16 2.06032 -0.00022 0.00007 -0.00043 -0.00036 2.05996 R17 2.05731 -0.00016 0.00008 -0.00023 -0.00014 2.05717 R18 2.05943 -0.00016 0.00014 -0.00024 -0.00010 2.05933 R19 2.69055 0.00070 0.00044 0.00139 0.00183 2.69238 R20 1.81856 -0.00069 0.00027 -0.00071 -0.00044 1.81812 A1 1.89755 0.00001 0.00000 -0.00023 -0.00023 1.89732 A2 1.89649 -0.00001 -0.00002 0.00009 0.00007 1.89656 A3 1.93428 0.00000 -0.00011 0.00007 -0.00004 1.93424 A4 1.89567 -0.00001 0.00016 0.00006 0.00022 1.89589 A5 1.91509 -0.00006 -0.00010 -0.00062 -0.00072 1.91437 A6 1.92407 0.00009 0.00008 0.00062 0.00070 1.92478 A7 1.94353 -0.00008 -0.00021 -0.00070 -0.00091 1.94262 A8 1.94186 -0.00006 -0.00008 -0.00011 -0.00019 1.94167 A9 1.78085 0.00004 0.00016 -0.00059 -0.00043 1.78041 A10 1.95152 0.00021 0.00038 0.00228 0.00266 1.95418 A11 1.91207 -0.00004 -0.00022 -0.00039 -0.00061 1.91146 A12 1.92686 -0.00010 -0.00006 -0.00081 -0.00087 1.92599 A13 1.86114 -0.00003 -0.00038 -0.00060 -0.00098 1.86016 A14 1.87776 -0.00007 -0.00008 -0.00021 -0.00029 1.87747 A15 2.00180 0.00011 0.00030 0.00085 0.00115 2.00295 A16 1.87883 0.00001 0.00026 0.00007 0.00032 1.87915 A17 1.92892 -0.00005 -0.00019 -0.00074 -0.00093 1.92799 A18 1.91076 0.00003 0.00010 0.00059 0.00068 1.91144 A19 2.07408 0.00002 0.00004 0.00004 0.00008 2.07416 A20 2.12528 0.00006 -0.00003 0.00018 0.00015 2.12543 A21 2.08272 -0.00009 0.00008 -0.00037 -0.00030 2.08242 A22 1.94721 -0.00010 -0.00013 -0.00073 -0.00086 1.94635 A23 1.94467 0.00009 0.00032 0.00088 0.00120 1.94587 A24 1.95621 -0.00001 -0.00009 -0.00002 -0.00011 1.95610 A25 1.85107 -0.00003 -0.00013 -0.00048 -0.00061 1.85045 A26 1.87091 0.00006 0.00009 0.00037 0.00046 1.87137 A27 1.88881 -0.00002 -0.00006 -0.00006 -0.00012 1.88870 A28 1.91856 -0.00005 0.00019 0.00000 0.00019 1.91875 A29 1.93487 0.00007 -0.00003 0.00059 0.00056 1.93543 A30 1.92156 0.00001 -0.00024 -0.00031 -0.00055 1.92101 A31 1.89566 0.00000 0.00021 0.00012 0.00033 1.89599 A32 1.89726 0.00000 -0.00009 -0.00034 -0.00043 1.89683 A33 1.89523 -0.00001 -0.00004 -0.00006 -0.00010 1.89513 A34 1.92245 -0.00037 -0.00015 -0.00097 -0.00112 1.92132 A35 1.76996 -0.00041 -0.00022 -0.00195 -0.00217 1.76779 D1 0.96638 -0.00009 0.00062 0.00314 0.00376 0.97014 D2 -3.12697 0.00008 0.00090 0.00553 0.00643 -3.12054 D3 -1.07208 -0.00003 0.00088 0.00422 0.00510 -1.06698 D4 -1.12943 -0.00005 0.00076 0.00378 0.00454 -1.12488 D5 1.06042 0.00012 0.00104 0.00617 0.00721 1.06763 D6 3.11530 0.00000 0.00102 0.00486 0.00588 3.12118 D7 3.06670 -0.00005 0.00057 0.00371 0.00428 3.07099 D8 -1.02664 0.00012 0.00085 0.00610 0.00695 -1.01968 D9 1.02825 0.00000 0.00083 0.00479 0.00562 1.03387 D10 -1.03109 0.00000 0.00261 -0.00307 -0.00046 -1.03154 D11 -3.04267 0.00005 0.00254 -0.00274 -0.00020 -3.04288 D12 1.11020 -0.00001 0.00228 -0.00391 -0.00163 1.10858 D13 3.06764 -0.00001 0.00259 -0.00413 -0.00154 3.06610 D14 1.05605 0.00003 0.00252 -0.00381 -0.00129 1.05476 D15 -1.07426 -0.00003 0.00226 -0.00497 -0.00271 -1.07697 D16 0.92568 -0.00001 0.00256 -0.00438 -0.00181 0.92387 D17 -1.08591 0.00003 0.00249 -0.00406 -0.00156 -1.08747 D18 3.06697 -0.00003 0.00224 -0.00522 -0.00298 3.06399 D19 -1.09042 0.00001 0.00162 0.00614 0.00776 -1.08266 D20 3.09669 0.00001 0.00126 0.00562 0.00688 3.10357 D21 0.99921 -0.00002 0.00148 0.00552 0.00700 1.00621 D22 1.09496 0.00002 0.00157 0.00687 0.00844 1.10340 D23 -1.00111 0.00002 0.00120 0.00635 0.00755 -0.99355 D24 -3.09859 -0.00001 0.00142 0.00626 0.00768 -3.09091 D25 -3.05471 0.00005 0.00151 0.00738 0.00889 -3.04582 D26 1.13241 0.00005 0.00114 0.00686 0.00800 1.14041 D27 -0.96508 0.00002 0.00136 0.00676 0.00813 -0.95695 D28 -3.09202 0.00004 0.00016 0.00491 0.00507 -3.08695 D29 1.13011 0.00013 0.00042 0.00618 0.00660 1.13671 D30 -1.02643 -0.00005 0.00013 0.00411 0.00424 -1.02219 D31 -1.36719 -0.00003 -0.00525 -0.00840 -0.01365 -1.38084 D32 1.82532 0.00002 -0.00712 -0.00507 -0.01219 1.81314 D33 0.73710 -0.00004 -0.00568 -0.00915 -0.01483 0.72227 D34 -2.35357 0.00002 -0.00755 -0.00582 -0.01336 -2.36693 D35 2.80372 -0.00004 -0.00542 -0.00916 -0.01458 2.78914 D36 -0.28696 0.00001 -0.00729 -0.00582 -0.01311 -0.30007 D37 1.29567 -0.00008 -0.00186 -0.00897 -0.01083 1.28484 D38 -0.76961 -0.00004 -0.00182 -0.00846 -0.01028 -0.77990 D39 -2.88919 -0.00008 -0.00190 -0.00901 -0.01091 -2.90010 D40 -1.79476 -0.00003 -0.00374 -0.00563 -0.00936 -1.80412 D41 2.42314 0.00001 -0.00369 -0.00512 -0.00882 2.41432 D42 0.30357 -0.00003 -0.00378 -0.00567 -0.00945 0.29412 D43 -1.91308 0.00007 -0.00208 0.00306 0.00098 -1.91210 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.042952 0.001800 NO RMS Displacement 0.009004 0.001200 NO Predicted change in Energy=-5.923547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.838930 2.028594 -1.327744 2 6 0 -0.672277 1.868464 -0.262440 3 1 0 0.247316 2.374940 0.027284 4 1 0 -1.501215 2.309175 0.290234 5 6 0 -0.560050 0.383853 0.050258 6 6 0 0.545819 -0.287222 -0.798263 7 1 0 0.273099 -0.130542 -1.847423 8 1 0 0.505928 -1.361326 -0.602128 9 6 0 1.920962 0.214478 -0.538108 10 1 0 2.227235 1.152027 -0.982679 11 6 0 2.900840 -0.566901 0.258277 12 1 0 3.285874 -1.426320 -0.307393 13 1 0 2.443606 -0.980702 1.162406 14 1 0 3.759307 0.034412 0.555437 15 6 0 -0.356689 0.147743 1.540023 16 1 0 0.576526 0.607744 1.865272 17 1 0 -0.315487 -0.917149 1.762227 18 1 0 -1.178298 0.588652 2.104040 19 8 0 -1.846888 -0.107017 -0.362756 20 8 0 -1.955770 -1.497883 -0.073733 21 1 0 -1.931263 -1.876420 -0.957905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090086 0.000000 3 H 1.770872 1.089086 0.000000 4 H 1.770650 1.089410 1.769416 0.000000 5 C 2.163756 1.521329 2.148672 2.156443 0.000000 6 C 2.749706 2.533346 2.803165 3.480869 1.547021 7 H 2.483655 2.720649 3.129317 3.697295 2.135400 8 H 3.718430 3.454721 3.797726 4.277559 2.146525 9 C 3.395813 3.088130 2.790762 4.096975 2.555442 10 H 3.207617 3.072327 2.536852 4.106171 3.070180 11 C 4.820575 4.355378 3.968498 5.258415 3.595131 12 H 5.476454 5.150202 4.877952 6.101418 4.265650 13 H 5.102133 4.456081 4.168036 5.210144 3.481499 14 H 5.354149 4.865347 4.253363 5.737419 4.362815 15 C 3.463271 2.511842 2.759277 2.746580 1.522006 16 H 3.770634 2.770574 2.570907 3.113297 2.153185 17 H 4.301084 3.462112 3.763592 3.739236 2.164083 18 H 3.737077 2.737554 3.088061 2.520787 2.154574 19 O 2.551082 2.300499 3.270769 2.526632 1.437876 20 O 3.905882 3.607666 4.456742 3.851335 2.346133 21 H 4.071746 4.011593 4.877588 4.388849 2.829392 6 7 8 9 10 6 C 0.000000 7 H 1.095291 0.000000 8 H 1.092594 1.766296 0.000000 9 C 1.486742 2.132791 2.118863 0.000000 10 H 2.220947 2.492270 3.069961 1.081871 0.000000 11 C 2.596271 3.395498 2.665898 1.484906 2.224507 12 H 3.007723 3.623195 2.796282 2.146726 2.867856 13 H 2.815446 3.806960 2.648217 2.143212 3.032613 14 H 3.501779 4.237286 3.724583 2.146573 2.441743 15 C 2.543874 3.456713 2.758660 3.083955 3.748237 16 H 2.810040 3.797531 3.157576 2.781799 3.336452 17 H 2.773944 3.740957 2.542084 3.402033 4.275680 18 H 3.487563 4.270580 3.736626 4.089788 4.630646 19 O 2.438685 2.588269 2.677001 3.785604 4.309057 20 O 2.872036 3.159661 2.521469 4.263435 5.034455 21 H 2.947368 2.949330 2.516307 4.403149 5.144435 11 12 13 14 15 11 C 0.000000 12 H 1.098560 0.000000 13 H 1.094414 1.751656 0.000000 14 H 1.089425 1.761350 1.769163 0.000000 15 C 3.572826 4.377087 3.042637 4.233637 0.000000 16 H 3.060174 4.024731 2.550132 3.489194 1.090082 17 H 3.567814 4.184780 2.824256 4.354969 1.088608 18 H 4.624015 5.459300 4.058046 5.204354 1.089751 19 O 4.810208 5.299893 4.636570 5.682649 2.430259 20 O 4.956170 5.247338 4.598916 5.950285 2.805237 21 H 5.152006 5.276768 4.943432 6.190644 3.579967 16 17 18 19 20 16 H 0.000000 17 H 1.769634 0.000000 18 H 1.771096 1.768818 0.000000 19 O 3.368668 2.741725 2.648782 0.000000 20 O 3.821771 2.529532 3.114608 1.424745 0.000000 21 H 4.520001 3.306063 4.002379 1.868719 0.962107 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 -0.822614 2.067261 -1.268242 2 6 0 -0.648315 1.880119 -0.208579 3 1 0 0.280095 2.368372 0.084294 4 1 0 -1.466664 2.317819 0.361979 5 6 0 -0.551729 0.387310 0.068256 6 6 0 0.537971 -0.277106 -0.806033 7 1 0 0.257721 -0.092496 -1.848645 8 1 0 0.486505 -1.354955 -0.634703 9 6 0 1.921548 0.201500 -0.547093 10 1 0 2.235414 1.145423 -0.972465 11 6 0 2.898813 -0.610292 0.221603 12 1 0 3.267985 -1.460822 -0.367586 13 1 0 2.444683 -1.039604 1.120046 14 1 0 3.767350 -0.026662 0.524698 15 6 0 -0.337824 0.113793 1.550125 16 1 0 0.603950 0.554587 1.877298 17 1 0 -0.307855 -0.956450 1.746973 18 1 0 -1.148739 0.551335 2.131958 19 8 0 -1.848263 -0.077958 -0.344067 20 8 0 -1.971810 -1.473796 -0.086641 21 1 0 -1.960029 -1.831725 -0.979613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8817901 1.3159928 1.1703388 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 413.2845801732 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 = 413.2708588580 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001275 0.000232 0.000898 Ang= -0.18 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) = -386.795371250 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.000029528 -0.000024594 0.000098655 2 6 -0.000072434 0.000161104 0.000049737 3 1 -0.000097262 -0.000042752 -0.000050919 4 1 0.000116451 -0.000029211 -0.000063028 5 6 0.000042549 -0.000124809 0.000035038 6 6 0.000005647 -0.000037452 -0.000082979 7 1 0.000013918 -0.000043964 0.000106380 8 1 -0.000022191 0.000121606 -0.000035315 9 6 -0.000062518 -0.000026640 0.000175353 10 1 -0.000009749 -0.000091567 0.000063693 11 6 0.000094690 0.000050691 -0.000057004 12 1 -0.000108453 0.000056592 0.000055714 13 1 0.000042054 0.000057261 -0.000068784 14 1 -0.000106797 -0.000074751 -0.000051895 15 6 -0.000067975 -0.000037331 -0.000054595 16 1 -0.000061847 -0.000030864 -0.000049136 17 1 0.000043016 0.000143744 0.000008430 18 1 0.000098939 -0.000042013 -0.000082032 19 8 0.000114373 0.000338504 -0.000042932 20 8 0.000013764 -0.000507021 -0.000377164 21 1 -0.000005702 0.000183468 0.000422783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507021 RMS 0.000128656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460935 RMS 0.000083273 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 1 2 3 4 5 6 7 DE= -7.04D-06 DEPred=-5.92D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 8.4853D-01 1.5589D-01 Trust test= 1.19D+00 RLast= 5.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00331 0.00347 0.00422 0.00704 Eigenvalues --- 0.00837 0.00900 0.01097 0.04006 0.04386 Eigenvalues --- 0.05561 0.05580 0.05624 0.05689 0.05707 Eigenvalues --- 0.06004 0.07052 0.07183 0.07270 0.09602 Eigenvalues --- 0.13062 0.15654 0.15944 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16025 0.16057 Eigenvalues --- 0.16174 0.16239 0.16669 0.17345 0.21875 Eigenvalues --- 0.22327 0.27450 0.28141 0.29624 0.30322 Eigenvalues --- 0.32880 0.33064 0.33354 0.33622 0.33800 Eigenvalues --- 0.34069 0.34128 0.34175 0.34217 0.34275 Eigenvalues --- 0.34294 0.34448 0.34791 0.35070 0.38692 Eigenvalues --- 0.44732 0.58152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.26216487D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15731 0.08328 -0.56222 0.24168 0.07996 Iteration 1 RMS(Cart)= 0.00563199 RMS(Int)= 0.00001604 Iteration 2 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05996 -0.00011 -0.00019 -0.00009 -0.00028 2.05968 R2 2.05808 -0.00012 -0.00015 -0.00011 -0.00027 2.05781 R3 2.05869 -0.00013 -0.00018 -0.00019 -0.00037 2.05831 R4 2.87490 0.00006 -0.00023 0.00047 0.00024 2.87514 R5 2.92345 -0.00017 -0.00015 -0.00034 -0.00049 2.92296 R6 2.87617 -0.00018 -0.00057 -0.00001 -0.00058 2.87559 R7 2.71719 -0.00012 0.00029 -0.00044 -0.00015 2.71704 R8 2.06980 -0.00011 -0.00028 -0.00018 -0.00045 2.06935 R9 2.06470 -0.00013 -0.00032 0.00002 -0.00030 2.06440 R10 2.80953 -0.00013 -0.00037 -0.00003 -0.00040 2.80913 R11 2.04444 -0.00011 -0.00020 -0.00009 -0.00029 2.04415 R12 2.80606 -0.00017 -0.00033 -0.00007 -0.00040 2.80566 R13 2.07598 -0.00011 -0.00024 -0.00009 -0.00033 2.07565 R14 2.06814 -0.00010 -0.00021 -0.00006 -0.00026 2.06788 R15 2.05872 -0.00014 -0.00019 -0.00024 -0.00042 2.05829 R16 2.05996 -0.00008 -0.00024 -0.00002 -0.00027 2.05969 R17 2.05717 -0.00014 -0.00025 -0.00011 -0.00036 2.05681 R18 2.05933 -0.00013 -0.00014 -0.00024 -0.00038 2.05895 R19 2.69238 0.00032 0.00173 -0.00034 0.00139 2.69377 R20 1.81812 -0.00046 -0.00047 -0.00036 -0.00084 1.81728 A1 1.89732 -0.00001 -0.00007 -0.00022 -0.00029 1.89703 A2 1.89656 0.00000 0.00010 0.00001 0.00011 1.89666 A3 1.93424 -0.00002 -0.00025 0.00014 -0.00011 1.93414 A4 1.89589 -0.00002 0.00007 -0.00006 0.00001 1.89590 A5 1.91437 0.00002 -0.00011 -0.00012 -0.00023 1.91414 A6 1.92478 0.00004 0.00026 0.00025 0.00051 1.92529 A7 1.94262 0.00007 -0.00014 0.00009 -0.00005 1.94257 A8 1.94167 -0.00005 -0.00041 0.00018 -0.00023 1.94145 A9 1.78041 0.00001 0.00001 0.00005 0.00005 1.78047 A10 1.95418 -0.00003 0.00066 -0.00007 0.00059 1.95477 A11 1.91146 -0.00005 0.00000 -0.00064 -0.00064 1.91082 A12 1.92599 0.00005 -0.00018 0.00039 0.00021 1.92620 A13 1.86016 0.00001 -0.00029 0.00021 -0.00008 1.86009 A14 1.87747 0.00000 -0.00007 -0.00032 -0.00040 1.87707 A15 2.00295 -0.00005 0.00017 0.00000 0.00017 2.00312 A16 1.87915 -0.00002 0.00005 -0.00010 -0.00005 1.87910 A17 1.92799 0.00005 -0.00011 0.00044 0.00033 1.92831 A18 1.91144 0.00000 0.00024 -0.00024 0.00000 1.91144 A19 2.07416 0.00003 0.00006 0.00000 0.00007 2.07423 A20 2.12543 0.00000 0.00005 -0.00004 0.00003 2.12546 A21 2.08242 -0.00003 -0.00025 -0.00008 -0.00032 2.08210 A22 1.94635 -0.00005 -0.00028 -0.00029 -0.00057 1.94578 A23 1.94587 -0.00001 0.00026 0.00010 0.00036 1.94622 A24 1.95610 0.00001 -0.00011 0.00019 0.00008 1.95618 A25 1.85045 0.00000 -0.00010 -0.00024 -0.00034 1.85011 A26 1.87137 0.00004 0.00018 0.00033 0.00051 1.87188 A27 1.88870 0.00000 0.00006 -0.00010 -0.00004 1.88866 A28 1.91875 -0.00005 -0.00023 -0.00006 -0.00029 1.91846 A29 1.93543 0.00008 0.00004 0.00076 0.00080 1.93622 A30 1.92101 -0.00002 0.00001 -0.00038 -0.00037 1.92064 A31 1.89599 -0.00002 0.00014 -0.00031 -0.00017 1.89582 A32 1.89683 0.00002 -0.00011 -0.00002 -0.00013 1.89670 A33 1.89513 0.00000 0.00015 -0.00001 0.00014 1.89527 A34 1.92132 -0.00006 0.00002 -0.00066 -0.00064 1.92069 A35 1.76779 -0.00001 -0.00083 0.00007 -0.00076 1.76703 D1 0.97014 -0.00001 0.00019 0.00308 0.00326 0.97340 D2 -3.12054 -0.00003 0.00063 0.00319 0.00383 -3.11671 D3 -1.06698 0.00002 0.00025 0.00375 0.00400 -1.06299 D4 -1.12488 0.00001 0.00050 0.00335 0.00384 -1.12104 D5 1.06763 -0.00001 0.00095 0.00346 0.00441 1.07204 D6 3.12118 0.00004 0.00056 0.00402 0.00458 3.12576 D7 3.07099 0.00001 0.00032 0.00334 0.00366 3.07465 D8 -1.01968 -0.00002 0.00077 0.00346 0.00422 -1.01546 D9 1.03387 0.00003 0.00038 0.00402 0.00440 1.03826 D10 -1.03154 -0.00002 0.00479 0.00099 0.00578 -1.02576 D11 -3.04288 0.00000 0.00491 0.00116 0.00606 -3.03682 D12 1.10858 0.00003 0.00454 0.00171 0.00625 1.11483 D13 3.06610 0.00002 0.00494 0.00073 0.00567 3.07176 D14 1.05476 0.00004 0.00505 0.00090 0.00595 1.06071 D15 -1.07697 0.00006 0.00469 0.00145 0.00614 -1.07083 D16 0.92387 0.00000 0.00472 0.00073 0.00546 0.92932 D17 -1.08747 0.00002 0.00484 0.00090 0.00574 -1.08173 D18 3.06399 0.00004 0.00448 0.00145 0.00593 3.06991 D19 -1.08266 0.00000 0.00180 0.00287 0.00466 -1.07800 D20 3.10357 0.00001 0.00174 0.00280 0.00454 3.10811 D21 1.00621 -0.00002 0.00152 0.00257 0.00409 1.01030 D22 1.10340 0.00003 0.00180 0.00307 0.00487 1.10827 D23 -0.99355 0.00005 0.00175 0.00301 0.00475 -0.98880 D24 -3.09091 0.00001 0.00152 0.00278 0.00430 -3.08661 D25 -3.04582 -0.00001 0.00212 0.00248 0.00460 -3.04122 D26 1.14041 0.00000 0.00207 0.00242 0.00449 1.14489 D27 -0.95695 -0.00003 0.00184 0.00219 0.00403 -0.95292 D28 -3.08695 0.00000 0.00079 -0.00178 -0.00100 -3.08795 D29 1.13671 -0.00006 0.00094 -0.00164 -0.00070 1.13601 D30 -1.02219 -0.00003 0.00024 -0.00138 -0.00114 -1.02332 D31 -1.38084 -0.00003 -0.00323 -0.00302 -0.00626 -1.38710 D32 1.81314 0.00001 -0.00124 -0.00040 -0.00164 1.81150 D33 0.72227 -0.00001 -0.00358 -0.00241 -0.00599 0.71629 D34 -2.36693 0.00003 -0.00158 0.00021 -0.00137 -2.36831 D35 2.78914 0.00000 -0.00343 -0.00242 -0.00585 2.78328 D36 -0.30007 0.00004 -0.00143 0.00020 -0.00124 -0.30131 D37 1.28484 -0.00007 -0.00327 -0.00706 -0.01033 1.27451 D38 -0.77990 -0.00004 -0.00313 -0.00663 -0.00976 -0.78965 D39 -2.90010 -0.00004 -0.00331 -0.00671 -0.01002 -2.91012 D40 -1.80412 -0.00003 -0.00128 -0.00443 -0.00571 -1.80983 D41 2.41432 0.00000 -0.00114 -0.00400 -0.00513 2.40919 D42 0.29412 -0.00001 -0.00132 -0.00408 -0.00540 0.28873 D43 -1.91210 0.00001 -0.00079 -0.00366 -0.00445 -1.91655 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.020007 0.001800 NO RMS Displacement 0.005635 0.001200 NO Predicted change in Energy=-2.476555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.847287 2.028473 -1.327066 2 6 0 -0.675670 1.869052 -0.262596 3 1 0 0.244591 2.376697 0.022392 4 1 0 -1.502335 2.309096 0.293615 5 6 0 -0.559668 0.384589 0.050043 6 6 0 0.546480 -0.283831 -0.799737 7 1 0 0.275179 -0.122584 -1.848322 8 1 0 0.504902 -1.358514 -0.608059 9 6 0 1.921704 0.214919 -0.535589 10 1 0 2.231727 1.151005 -0.980271 11 6 0 2.898782 -0.570148 0.260216 12 1 0 3.275287 -1.434155 -0.303867 13 1 0 2.442157 -0.977794 1.167276 14 1 0 3.762240 0.026131 0.552194 15 6 0 -0.354734 0.149348 1.539414 16 1 0 0.575175 0.615758 1.864534 17 1 0 -0.306122 -0.914953 1.762009 18 1 0 -1.179135 0.584833 2.103186 19 8 0 -1.845446 -0.109434 -0.362232 20 8 0 -1.949448 -1.501560 -0.073856 21 1 0 -1.928734 -1.878329 -0.958398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089937 0.000000 3 H 1.770451 1.088945 0.000000 4 H 1.770436 1.089213 1.769147 0.000000 5 C 2.163679 1.521456 2.148508 2.156774 0.000000 6 C 2.750893 2.533194 2.800971 3.480851 1.546762 7 H 2.481670 2.717582 3.122004 3.696014 2.134943 8 H 3.717132 3.454023 3.796976 4.277075 2.145883 9 C 3.403341 3.091445 2.792371 4.098438 2.555183 10 H 3.220333 3.079546 2.540937 4.111833 3.072592 11 C 4.827559 4.358868 3.973057 5.259371 3.593963 12 H 5.480178 5.150043 4.879975 6.098736 4.259103 13 H 5.106841 4.457568 4.170451 5.208257 3.480697 14 H 5.365513 4.873939 4.263766 5.744087 4.365723 15 C 3.462720 2.511498 2.760729 2.744724 1.521698 16 H 3.769014 2.767678 2.569762 3.106642 2.152600 17 H 4.301047 3.462120 3.763577 3.739197 2.164238 18 H 3.736421 2.738543 3.093133 2.520334 2.153888 19 O 2.549092 2.300589 3.270632 2.529258 1.437796 20 O 3.904667 3.608207 4.456898 3.854353 2.346145 21 H 4.070447 4.012128 4.877554 4.391341 2.830564 6 7 8 9 10 6 C 0.000000 7 H 1.095051 0.000000 8 H 1.092434 1.765941 0.000000 9 C 1.486529 2.132656 2.118554 0.000000 10 H 2.220677 2.490707 3.068901 1.081718 0.000000 11 C 2.595920 3.395517 2.665724 1.484694 2.223991 12 H 3.002586 3.620249 2.788061 2.146003 2.868727 13 H 2.818567 3.810644 2.655131 2.143172 3.031176 14 H 3.502129 4.236058 3.724738 2.146272 2.440545 15 C 2.543906 3.456515 2.761207 3.080926 3.747253 16 H 2.812191 3.797426 3.164870 2.781079 3.335201 17 H 2.772686 3.741691 2.543960 3.393933 4.269539 18 H 3.487016 4.269647 3.736767 4.088419 4.632735 19 O 2.437854 2.589535 2.672970 3.785060 4.312078 20 O 2.870439 3.162162 2.515883 4.259732 5.033876 21 H 2.948606 2.954968 2.513072 4.402991 5.146531 11 12 13 14 15 11 C 0.000000 12 H 1.098388 0.000000 13 H 1.094276 1.751181 0.000000 14 H 1.089201 1.761363 1.768844 0.000000 15 C 3.569227 4.368320 3.038344 4.235476 0.000000 16 H 3.062573 4.024265 2.551705 3.496752 1.089941 17 H 3.556077 4.167002 2.812596 4.347512 1.088416 18 H 4.621679 5.450880 4.053577 5.209118 1.089552 19 O 4.807016 5.289631 4.634327 5.683370 2.430113 20 O 4.948178 5.230229 4.593575 5.945515 2.805575 21 H 5.147938 5.263794 4.943090 6.188379 3.581622 16 17 18 19 20 16 H 0.000000 17 H 1.769258 0.000000 18 H 1.770738 1.768590 0.000000 19 O 3.368056 2.744227 2.646557 0.000000 20 O 3.822841 2.532791 3.112223 1.425479 0.000000 21 H 4.523160 3.310827 4.000295 1.868513 0.961664 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 -0.834479 2.066861 -1.267067 2 6 0 -0.654381 1.880518 -0.208387 3 1 0 0.274363 2.370943 0.079224 4 1 0 -1.470509 2.316612 0.366191 5 6 0 -0.552381 0.387899 0.068229 6 6 0 0.537731 -0.272726 -0.807957 7 1 0 0.258136 -0.083811 -1.849722 8 1 0 0.485694 -1.351087 -0.641095 9 6 0 1.921083 0.204185 -0.545924 10 1 0 2.237490 1.146934 -0.971630 11 6 0 2.896769 -0.610320 0.221497 12 1 0 3.257850 -1.464991 -0.366392 13 1 0 2.444322 -1.034041 1.123268 14 1 0 3.769800 -0.030817 0.518736 15 6 0 -0.335717 0.115389 1.549566 16 1 0 0.602590 0.563541 1.876232 17 1 0 -0.297156 -0.954335 1.746678 18 1 0 -1.149561 0.546723 2.131572 19 8 0 -1.847680 -0.081807 -0.342664 20 8 0 -1.964836 -1.479077 -0.085948 21 1 0 -1.957028 -1.835136 -0.979233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8774562 1.3180358 1.1711552 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 413.3311828747 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 = 413.3174614283 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000211 -0.000753 Ang= -0.09 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) = -386.795374421 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000001561 -0.000025779 0.000008449 2 6 0.000000800 0.000030353 0.000036848 3 1 -0.000004963 0.000004250 -0.000001290 4 1 0.000010567 0.000002410 0.000002009 5 6 -0.000065460 -0.000056209 -0.000126512 6 6 0.000028949 -0.000015235 0.000010791 7 1 0.000014662 -0.000034374 -0.000023295 8 1 -0.000005471 0.000028335 0.000009450 9 6 0.000013070 0.000023789 0.000038063 10 1 -0.000011432 0.000033855 0.000053833 11 6 0.000057227 0.000011275 -0.000073635 12 1 -0.000044372 -0.000021686 0.000014447 13 1 -0.000019404 0.000022416 0.000037319 14 1 -0.000014384 -0.000012532 -0.000014054 15 6 -0.000019275 0.000008394 -0.000014248 16 1 0.000030745 -0.000008525 -0.000009331 17 1 0.000014863 0.000004645 0.000002127 18 1 0.000003913 -0.000004168 -0.000001649 19 8 0.000047746 -0.000022743 0.000054088 20 8 -0.000044703 0.000032972 -0.000042247 21 1 0.000005360 -0.000001443 0.000038838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126512 RMS 0.000032247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090089 RMS 0.000025134 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 1 2 3 4 5 6 7 8 DE= -3.17D-06 DEPred=-2.48D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 8.4853D-01 1.0299D-01 Trust test= 1.28D+00 RLast= 3.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00326 0.00351 0.00415 0.00609 Eigenvalues --- 0.00800 0.00873 0.01217 0.03980 0.04460 Eigenvalues --- 0.05562 0.05589 0.05595 0.05687 0.05728 Eigenvalues --- 0.06039 0.07077 0.07205 0.07392 0.09634 Eigenvalues --- 0.13079 0.15730 0.15920 0.15974 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16103 Eigenvalues --- 0.16158 0.16426 0.16762 0.17496 0.21910 Eigenvalues --- 0.22531 0.27681 0.28373 0.29422 0.30620 Eigenvalues --- 0.32861 0.33069 0.33384 0.33677 0.33858 Eigenvalues --- 0.34078 0.34110 0.34184 0.34200 0.34252 Eigenvalues --- 0.34305 0.34444 0.34922 0.36367 0.38070 Eigenvalues --- 0.45053 0.54747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.32477481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07221 0.05664 -0.09152 -0.09123 0.05390 Iteration 1 RMS(Cart)= 0.00350682 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 -0.00001 -0.00006 -0.00006 -0.00012 2.05957 R2 2.05781 0.00000 -0.00005 -0.00002 -0.00007 2.05774 R3 2.05831 -0.00001 -0.00006 -0.00006 -0.00012 2.05819 R4 2.87514 0.00000 0.00000 0.00005 0.00004 2.87518 R5 2.92296 -0.00003 0.00005 -0.00022 -0.00017 2.92279 R6 2.87559 -0.00002 -0.00013 -0.00012 -0.00025 2.87535 R7 2.71704 -0.00002 0.00002 -0.00011 -0.00009 2.71695 R8 2.06935 0.00001 -0.00014 -0.00002 -0.00016 2.06919 R9 2.06440 -0.00003 -0.00008 -0.00006 -0.00013 2.06427 R10 2.80913 0.00001 -0.00008 -0.00002 -0.00011 2.80903 R11 2.04415 0.00000 -0.00007 -0.00002 -0.00008 2.04407 R12 2.80566 -0.00003 -0.00006 -0.00013 -0.00019 2.80547 R13 2.07565 -0.00001 -0.00008 -0.00004 -0.00012 2.07553 R14 2.06788 0.00003 -0.00006 0.00008 0.00002 2.06790 R15 2.05829 -0.00002 -0.00008 -0.00012 -0.00020 2.05809 R16 2.05969 0.00002 -0.00009 0.00005 -0.00004 2.05965 R17 2.05681 0.00000 -0.00007 -0.00004 -0.00011 2.05670 R18 2.05895 -0.00001 -0.00005 -0.00006 -0.00012 2.05884 R19 2.69377 -0.00003 0.00043 -0.00009 0.00035 2.69411 R20 1.81728 -0.00004 -0.00017 -0.00013 -0.00030 1.81698 A1 1.89703 0.00001 -0.00006 0.00000 -0.00006 1.89697 A2 1.89666 0.00001 0.00001 0.00009 0.00010 1.89676 A3 1.93414 -0.00004 -0.00004 -0.00024 -0.00028 1.93386 A4 1.89590 -0.00001 0.00003 0.00000 0.00003 1.89593 A5 1.91414 0.00001 -0.00010 0.00002 -0.00008 1.91406 A6 1.92529 0.00001 0.00016 0.00013 0.00029 1.92557 A7 1.94257 0.00002 -0.00008 -0.00011 -0.00019 1.94238 A8 1.94145 0.00001 -0.00008 -0.00025 -0.00033 1.94111 A9 1.78047 -0.00002 -0.00004 0.00011 0.00007 1.78054 A10 1.95477 -0.00006 0.00042 -0.00044 -0.00002 1.95475 A11 1.91082 0.00006 -0.00013 0.00056 0.00042 1.91125 A12 1.92620 0.00000 -0.00014 0.00021 0.00007 1.92627 A13 1.86009 0.00005 -0.00015 0.00041 0.00025 1.86034 A14 1.87707 0.00001 -0.00007 -0.00022 -0.00029 1.87678 A15 2.00312 -0.00007 0.00020 -0.00033 -0.00012 2.00299 A16 1.87910 -0.00002 0.00002 0.00000 0.00002 1.87912 A17 1.92831 0.00002 -0.00009 0.00026 0.00017 1.92848 A18 1.91144 0.00002 0.00008 -0.00011 -0.00002 1.91142 A19 2.07423 0.00003 0.00003 0.00017 0.00020 2.07443 A20 2.12546 -0.00006 0.00002 -0.00028 -0.00026 2.12521 A21 2.08210 0.00002 -0.00008 0.00008 0.00000 2.08211 A22 1.94578 0.00000 -0.00017 -0.00010 -0.00027 1.94550 A23 1.94622 -0.00003 0.00019 -0.00017 0.00002 1.94624 A24 1.95618 0.00001 0.00000 0.00010 0.00009 1.95628 A25 1.85011 0.00001 -0.00012 -0.00010 -0.00022 1.84989 A26 1.87188 0.00002 0.00011 0.00036 0.00047 1.87235 A27 1.88866 0.00000 -0.00001 -0.00007 -0.00008 1.88857 A28 1.91846 -0.00002 -0.00003 -0.00014 -0.00017 1.91829 A29 1.93622 0.00001 0.00014 0.00016 0.00030 1.93653 A30 1.92064 0.00001 -0.00008 -0.00001 -0.00009 1.92055 A31 1.89582 -0.00001 0.00004 -0.00020 -0.00016 1.89566 A32 1.89670 0.00001 -0.00008 0.00013 0.00004 1.89674 A33 1.89527 0.00000 0.00001 0.00007 0.00008 1.89535 A34 1.92069 0.00009 -0.00017 0.00022 0.00005 1.92073 A35 1.76703 0.00003 -0.00033 0.00013 -0.00020 1.76682 D1 0.97340 0.00004 0.00060 0.00208 0.00268 0.97608 D2 -3.11671 -0.00002 0.00103 0.00123 0.00226 -3.11445 D3 -1.06299 -0.00002 0.00081 0.00142 0.00223 -1.06075 D4 -1.12104 0.00004 0.00076 0.00222 0.00298 -1.11806 D5 1.07204 -0.00001 0.00119 0.00136 0.00256 1.07459 D6 3.12576 -0.00002 0.00097 0.00156 0.00253 3.12829 D7 3.07465 0.00004 0.00069 0.00212 0.00281 3.07746 D8 -1.01546 -0.00002 0.00113 0.00127 0.00239 -1.01307 D9 1.03826 -0.00002 0.00091 0.00146 0.00237 1.04063 D10 -1.02576 -0.00001 0.00136 0.00038 0.00174 -1.02402 D11 -3.03682 -0.00002 0.00145 0.00028 0.00173 -3.03508 D12 1.11483 0.00000 0.00126 0.00080 0.00206 1.11689 D13 3.07176 0.00001 0.00121 0.00113 0.00234 3.07410 D14 1.06071 0.00000 0.00130 0.00103 0.00233 1.06305 D15 -1.07083 0.00002 0.00111 0.00155 0.00266 -1.06817 D16 0.92932 0.00000 0.00119 0.00077 0.00196 0.93128 D17 -1.08173 0.00000 0.00128 0.00067 0.00195 -1.07978 D18 3.06991 0.00001 0.00109 0.00118 0.00228 3.07219 D19 -1.07800 -0.00001 0.00145 0.00058 0.00203 -1.07597 D20 3.10811 0.00001 0.00133 0.00082 0.00216 3.11027 D21 1.01030 0.00000 0.00128 0.00064 0.00192 1.01222 D22 1.10827 -0.00003 0.00160 -0.00009 0.00151 1.10979 D23 -0.98880 -0.00001 0.00149 0.00015 0.00164 -0.98716 D24 -3.08661 -0.00002 0.00143 -0.00003 0.00140 -3.08521 D25 -3.04122 0.00001 0.00163 0.00047 0.00210 -3.03912 D26 1.14489 0.00003 0.00151 0.00071 0.00222 1.14711 D27 -0.95292 0.00002 0.00146 0.00052 0.00198 -0.95093 D28 -3.08795 0.00003 0.00061 0.00236 0.00297 -3.08498 D29 1.13601 0.00000 0.00077 0.00220 0.00297 1.13898 D30 -1.02332 0.00004 0.00043 0.00223 0.00265 -1.02067 D31 -1.38710 -0.00001 -0.00254 -0.00083 -0.00337 -1.39047 D32 1.81150 0.00000 -0.00193 -0.00033 -0.00226 1.80923 D33 0.71629 0.00002 -0.00267 -0.00033 -0.00301 0.71328 D34 -2.36831 0.00002 -0.00206 0.00016 -0.00190 -2.37020 D35 2.78328 0.00002 -0.00265 -0.00024 -0.00290 2.78039 D36 -0.30131 0.00002 -0.00204 0.00025 -0.00179 -0.30309 D37 1.27451 -0.00004 -0.00237 -0.00576 -0.00813 1.26638 D38 -0.78965 -0.00003 -0.00223 -0.00545 -0.00769 -0.79734 D39 -2.91012 -0.00002 -0.00235 -0.00530 -0.00766 -2.91777 D40 -1.80983 -0.00004 -0.00176 -0.00526 -0.00702 -1.81686 D41 2.40919 -0.00003 -0.00162 -0.00496 -0.00658 2.40261 D42 0.28873 -0.00001 -0.00174 -0.00481 -0.00655 0.28218 D43 -1.91655 0.00001 0.00129 -0.00028 0.00101 -1.91555 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014516 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-9.441430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.851084 2.028946 -1.326193 2 6 0 -0.676553 1.869127 -0.262320 3 1 0 0.244496 2.376614 0.020250 4 1 0 -1.501590 2.308903 0.296391 5 6 0 -0.559409 0.384449 0.048977 6 6 0 0.547135 -0.282086 -0.801607 7 1 0 0.276724 -0.118585 -1.849984 8 1 0 0.505129 -1.357083 -0.612205 9 6 0 1.922170 0.215753 -0.535081 10 1 0 2.233959 1.151273 -0.979610 11 6 0 2.897214 -0.570424 0.261931 12 1 0 3.267605 -1.438947 -0.299132 13 1 0 2.440769 -0.971708 1.171927 14 1 0 3.764218 0.022796 0.549198 15 6 0 -0.353577 0.148572 1.537991 16 1 0 0.575146 0.617269 1.863132 17 1 0 -0.301895 -0.915648 1.760004 18 1 0 -1.178976 0.581485 2.102162 19 8 0 -1.845019 -0.110131 -0.362981 20 8 0 -1.949419 -1.501898 -0.072115 21 1 0 -1.927396 -1.880078 -0.955849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089875 0.000000 3 H 1.770332 1.088908 0.000000 4 H 1.770399 1.089149 1.769083 0.000000 5 C 2.163454 1.521478 2.148444 2.156952 0.000000 6 C 2.751558 2.532974 2.799236 3.480818 1.546674 7 H 2.481572 2.716692 3.118466 3.696218 2.134997 8 H 3.716758 3.453582 3.795844 4.276906 2.145539 9 C 3.406533 3.092152 2.791470 4.098140 2.554959 10 H 3.226131 3.082354 2.541485 4.113711 3.073909 11 C 4.829970 4.358677 3.972450 5.257489 3.592406 12 H 5.481308 5.147922 4.878494 6.094772 4.253468 13 H 5.106939 4.454784 4.166682 5.202995 3.478685 14 H 5.370544 4.877290 4.267164 5.746210 4.367467 15 C 3.462205 2.511124 2.761413 2.743453 1.521568 16 H 3.768124 2.766125 2.569210 3.103085 2.152344 17 H 4.300797 3.461955 3.763546 3.738871 2.164297 18 H 3.735809 2.738836 3.095661 2.519694 2.153661 19 O 2.547810 2.300632 3.270603 2.530700 1.437746 20 O 3.904601 3.608348 4.456978 3.854679 2.346294 21 H 4.071372 4.012746 4.877429 4.392832 2.830043 6 7 8 9 10 6 C 0.000000 7 H 1.094966 0.000000 8 H 1.092363 1.765827 0.000000 9 C 1.486473 2.132661 2.118435 0.000000 10 H 2.220716 2.490153 3.068500 1.081673 0.000000 11 C 2.595598 3.395779 2.665524 1.484593 2.223865 12 H 2.998628 3.618546 2.781365 2.145671 2.870665 13 H 2.820685 3.813510 2.660516 2.143102 3.029675 14 H 3.502464 4.235408 3.724861 2.146168 2.439756 15 C 2.543710 3.456447 2.761832 3.079150 3.746874 16 H 2.812553 3.797074 3.167059 2.779769 3.334367 17 H 2.772021 3.741941 2.544313 3.390273 4.267108 18 H 3.486701 4.269499 3.736582 4.087287 4.633584 19 O 2.438106 2.590954 2.672115 3.785173 4.313866 20 O 2.872782 3.167031 2.517434 4.260735 5.036221 21 H 2.949690 2.959811 2.511731 4.403262 5.148450 11 12 13 14 15 11 C 0.000000 12 H 1.098323 0.000000 13 H 1.094287 1.750996 0.000000 14 H 1.089096 1.761529 1.768714 0.000000 15 C 3.565519 4.359839 3.032721 4.236717 0.000000 16 H 3.060467 4.019048 2.546205 3.500000 1.089918 17 H 3.549324 4.153940 2.805563 4.345113 1.088359 18 H 4.618297 5.442466 4.047258 5.211430 1.089489 19 O 4.805327 5.282874 4.633167 5.684478 2.430025 20 O 4.946623 5.222340 4.593745 5.946123 2.804141 21 H 5.145391 5.254894 4.943019 6.187130 3.579324 16 17 18 19 20 16 H 0.000000 17 H 1.769088 0.000000 18 H 1.770695 1.768545 0.000000 19 O 3.367773 2.745387 2.645539 0.000000 20 O 3.822235 2.532722 3.108304 1.425664 0.000000 21 H 4.521738 3.308811 3.996355 1.868419 0.961504 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 -0.838231 2.069932 -1.261948 2 6 0 -0.654990 1.881120 -0.204309 3 1 0 0.274691 2.370705 0.081561 4 1 0 -1.469230 2.315934 0.373789 5 6 0 -0.552094 0.387763 0.068078 6 6 0 0.538065 -0.269512 -0.810411 7 1 0 0.259152 -0.076319 -1.851485 8 1 0 0.485399 -1.348430 -0.647869 9 6 0 1.921406 0.205652 -0.545479 10 1 0 2.239654 1.148555 -0.969352 11 6 0 2.895095 -0.611628 0.221331 12 1 0 3.249712 -1.469772 -0.365312 13 1 0 2.443082 -1.030691 1.125507 14 1 0 3.771784 -0.035846 0.514621 15 6 0 -0.334208 0.111751 1.548453 16 1 0 0.603117 0.561389 1.875818 17 1 0 -0.292747 -0.958293 1.742907 18 1 0 -1.148836 0.539570 2.131839 19 8 0 -1.847431 -0.081465 -0.343066 20 8 0 -1.965171 -1.478898 -0.086479 21 1 0 -1.956369 -1.834702 -0.979685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8775390 1.3185810 1.1714695 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 413.3592945029 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 = 413.3455676449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000925 -0.000103 0.000047 Ang= -0.11 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) = -386.795375413 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 -0.000010141 -0.000000422 -0.000032451 2 6 0.000010960 -0.000004317 0.000003202 3 1 0.000017742 0.000014857 0.000008154 4 1 -0.000024329 0.000004197 0.000015554 5 6 -0.000093954 0.000044655 -0.000069937 6 6 -0.000034464 -0.000012576 0.000023881 7 1 0.000010012 -0.000025755 -0.000053659 8 1 0.000004916 -0.000050724 0.000019652 9 6 0.000054603 0.000020472 -0.000042293 10 1 -0.000030037 0.000065158 0.000053730 11 6 0.000039229 -0.000021249 -0.000061748 12 1 -0.000020436 -0.000037925 0.000006500 13 1 -0.000019715 0.000004701 0.000065070 14 1 0.000023052 0.000007991 -0.000002306 15 6 0.000021091 0.000008352 0.000035539 16 1 0.000029807 0.000008636 0.000005659 17 1 -0.000001044 -0.000029384 0.000005378 18 1 -0.000021921 0.000005020 0.000025178 19 8 0.000046151 -0.000120116 0.000067346 20 8 0.000003054 0.000202853 0.000032340 21 1 -0.000004577 -0.000084425 -0.000104788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202853 RMS 0.000047042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130881 RMS 0.000029814 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 1 2 3 4 5 6 7 8 9 DE= -9.92D-07 DEPred=-9.44D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00322 0.00353 0.00415 0.00441 Eigenvalues --- 0.00743 0.00924 0.01414 0.03984 0.04574 Eigenvalues --- 0.05573 0.05590 0.05600 0.05693 0.05732 Eigenvalues --- 0.06048 0.07050 0.07198 0.07584 0.09651 Eigenvalues --- 0.13080 0.15789 0.15922 0.15961 0.15988 Eigenvalues --- 0.16000 0.16000 0.16012 0.16079 0.16120 Eigenvalues --- 0.16202 0.16279 0.17015 0.17370 0.21916 Eigenvalues --- 0.22608 0.27910 0.28080 0.29630 0.30682 Eigenvalues --- 0.32858 0.33077 0.33380 0.33671 0.33829 Eigenvalues --- 0.34104 0.34132 0.34200 0.34248 0.34265 Eigenvalues --- 0.34323 0.34460 0.34975 0.36423 0.40779 Eigenvalues --- 0.44685 0.63463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.99638129D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31445 -0.13652 -0.20468 0.00991 0.01684 Iteration 1 RMS(Cart)= 0.00334144 RMS(Int)= 0.00001117 Iteration 2 RMS(Cart)= 0.00001184 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 2.05957 0.00003 -0.00009 0.00003 -0.00006 2.05951 R2 2.05774 0.00002 -0.00008 0.00002 -0.00006 2.05768 R3 2.05819 0.00003 -0.00011 0.00002 -0.00009 2.05810 R4 2.87518 0.00002 0.00007 0.00000 0.00007 2.87524 R5 2.92279 0.00004 -0.00017 0.00013 -0.00004 2.92275 R6 2.87535 0.00008 -0.00017 0.00014 -0.00003 2.87532 R7 2.71695 -0.00004 -0.00009 -0.00015 -0.00024 2.71670 R8 2.06919 0.00005 -0.00011 0.00003 -0.00009 2.06910 R9 2.06427 0.00005 -0.00011 0.00007 -0.00004 2.06423 R10 2.80903 0.00006 -0.00010 0.00010 0.00000 2.80903 R11 2.04407 0.00003 -0.00008 0.00001 -0.00007 2.04400 R12 2.80547 0.00004 -0.00014 0.00003 -0.00011 2.80536 R13 2.07553 0.00002 -0.00010 -0.00003 -0.00013 2.07540 R14 2.06790 0.00006 -0.00005 0.00015 0.00011 2.06801 R15 2.05809 0.00002 -0.00014 -0.00003 -0.00017 2.05792 R16 2.05965 0.00003 -0.00006 0.00002 -0.00004 2.05961 R17 2.05670 0.00003 -0.00010 0.00002 -0.00008 2.05662 R18 2.05884 0.00003 -0.00011 0.00004 -0.00008 2.05876 R19 2.69411 -0.00013 0.00027 -0.00015 0.00013 2.69424 R20 1.81698 0.00013 -0.00026 0.00008 -0.00018 1.81680 A1 1.89697 0.00000 -0.00006 0.00004 -0.00002 1.89694 A2 1.89676 0.00000 0.00005 0.00003 0.00008 1.89684 A3 1.93386 -0.00001 -0.00010 -0.00014 -0.00023 1.93363 A4 1.89593 0.00000 -0.00001 0.00003 0.00002 1.89595 A5 1.91406 0.00001 -0.00004 0.00001 -0.00003 1.91403 A6 1.92557 -0.00001 0.00016 0.00003 0.00018 1.92576 A7 1.94238 0.00003 -0.00002 0.00006 0.00004 1.94242 A8 1.94111 0.00000 -0.00013 -0.00009 -0.00022 1.94089 A9 1.78054 -0.00002 0.00003 -0.00009 -0.00006 1.78047 A10 1.95475 -0.00003 -0.00001 0.00003 0.00002 1.95477 A11 1.91125 -0.00001 0.00006 -0.00001 0.00004 1.91129 A12 1.92627 0.00003 0.00009 0.00009 0.00018 1.92645 A13 1.86034 0.00001 0.00013 0.00017 0.00029 1.86063 A14 1.87678 0.00001 -0.00015 -0.00002 -0.00016 1.87662 A15 2.00299 0.00001 -0.00006 0.00012 0.00005 2.00304 A16 1.87912 -0.00001 -0.00004 -0.00010 -0.00013 1.87899 A17 1.92848 -0.00001 0.00015 -0.00013 0.00002 1.92850 A18 1.91142 -0.00001 -0.00003 -0.00005 -0.00008 1.91133 A19 2.07443 0.00001 0.00007 0.00010 0.00017 2.07460 A20 2.12521 -0.00004 -0.00008 -0.00026 -0.00034 2.12487 A21 2.08211 0.00003 -0.00006 0.00018 0.00012 2.08223 A22 1.94550 0.00001 -0.00015 -0.00007 -0.00023 1.94528 A23 1.94624 -0.00001 0.00001 -0.00003 -0.00002 1.94622 A24 1.95628 0.00000 0.00006 0.00006 0.00011 1.95639 A25 1.84989 0.00000 -0.00010 -0.00015 -0.00025 1.84965 A26 1.87235 0.00001 0.00022 0.00031 0.00053 1.87288 A27 1.88857 -0.00001 -0.00002 -0.00012 -0.00015 1.88843 A28 1.91829 0.00000 -0.00013 -0.00010 -0.00023 1.91806 A29 1.93653 -0.00001 0.00023 0.00003 0.00026 1.93679 A30 1.92055 0.00002 -0.00006 0.00012 0.00007 1.92062 A31 1.89566 0.00000 -0.00011 -0.00005 -0.00016 1.89550 A32 1.89674 0.00000 0.00001 0.00001 0.00002 1.89676 A33 1.89535 -0.00001 0.00006 -0.00003 0.00003 1.89538 A34 1.92073 0.00006 -0.00005 0.00017 0.00012 1.92085 A35 1.76682 0.00007 -0.00012 0.00018 0.00005 1.76688 D1 0.97608 0.00001 0.00126 0.00093 0.00219 0.97827 D2 -3.11445 -0.00001 0.00113 0.00095 0.00208 -3.11237 D3 -1.06075 0.00001 0.00119 0.00097 0.00216 -1.05859 D4 -1.11806 0.00000 0.00142 0.00097 0.00239 -1.11567 D5 1.07459 -0.00002 0.00130 0.00098 0.00228 1.07687 D6 3.12829 0.00001 0.00135 0.00100 0.00236 3.13065 D7 3.07746 0.00000 0.00136 0.00090 0.00227 3.07973 D8 -1.01307 -0.00001 0.00124 0.00092 0.00216 -1.01091 D9 1.04063 0.00001 0.00129 0.00094 0.00224 1.04287 D10 -1.02402 0.00000 0.00140 0.00002 0.00143 -1.02260 D11 -3.03508 0.00000 0.00145 0.00006 0.00151 -3.03357 D12 1.11689 0.00000 0.00165 0.00005 0.00170 1.11859 D13 3.07410 0.00000 0.00160 0.00007 0.00167 3.07578 D14 1.06305 0.00000 0.00165 0.00011 0.00176 1.06480 D15 -1.06817 0.00000 0.00185 0.00010 0.00195 -1.06622 D16 0.93128 -0.00001 0.00146 -0.00006 0.00140 0.93268 D17 -1.07978 -0.00001 0.00151 -0.00002 0.00148 -1.07829 D18 3.07219 -0.00001 0.00170 -0.00003 0.00167 3.07386 D19 -1.07597 -0.00001 0.00112 0.00079 0.00191 -1.07405 D20 3.11027 -0.00001 0.00119 0.00090 0.00209 3.11236 D21 1.01222 0.00000 0.00101 0.00083 0.00184 1.01406 D22 1.10979 0.00000 0.00098 0.00083 0.00181 1.11160 D23 -0.98716 0.00001 0.00106 0.00093 0.00199 -0.98517 D24 -3.08521 0.00001 0.00088 0.00086 0.00174 -3.08347 D25 -3.03912 -0.00001 0.00111 0.00090 0.00201 -3.03711 D26 1.14711 0.00000 0.00119 0.00100 0.00219 1.14930 D27 -0.95093 0.00000 0.00101 0.00093 0.00194 -0.94900 D28 -3.08498 -0.00001 0.00061 -0.00013 0.00048 -3.08451 D29 1.13898 -0.00003 0.00059 -0.00015 0.00044 1.13943 D30 -1.02067 0.00000 0.00050 -0.00024 0.00027 -1.02040 D31 -1.39047 0.00002 -0.00135 0.00100 -0.00035 -1.39082 D32 1.80923 0.00001 -0.00004 0.00058 0.00054 1.80978 D33 0.71328 0.00003 -0.00111 0.00120 0.00008 0.71337 D34 -2.37020 0.00003 0.00019 0.00079 0.00098 -2.36922 D35 2.78039 0.00001 -0.00109 0.00097 -0.00012 2.78027 D36 -0.30309 0.00001 0.00022 0.00056 0.00078 -0.30232 D37 1.26638 -0.00003 -0.00395 -0.00608 -0.01003 1.25635 D38 -0.79734 -0.00003 -0.00372 -0.00583 -0.00955 -0.80689 D39 -2.91777 -0.00001 -0.00374 -0.00569 -0.00943 -2.92720 D40 -1.81686 -0.00004 -0.00264 -0.00649 -0.00913 -1.82598 D41 2.40261 -0.00003 -0.00242 -0.00624 -0.00865 2.39396 D42 0.28218 -0.00002 -0.00243 -0.00610 -0.00853 0.27365 D43 -1.91555 -0.00001 -0.00025 0.00017 -0.00008 -1.91563 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015179 0.001800 NO RMS Displacement 0.003341 0.001200 NO Predicted change in Energy=-7.484145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.854674 2.028892 -1.325765 2 6 0 -0.677888 1.869280 -0.262267 3 1 0 0.243570 2.377078 0.018282 4 1 0 -1.501849 2.308786 0.298147 5 6 0 -0.559419 0.384585 0.048616 6 6 0 0.547767 -0.280747 -0.802033 7 1 0 0.278352 -0.116093 -1.850438 8 1 0 0.505537 -1.355956 -0.614000 9 6 0 1.922642 0.216566 -0.533699 10 1 0 2.235133 1.152497 -0.976779 11 6 0 2.896831 -0.571514 0.262371 12 1 0 3.259573 -1.444513 -0.296609 13 1 0 2.442125 -0.966531 1.176040 14 1 0 3.768173 0.018088 0.543553 15 6 0 -0.353349 0.148806 1.537596 16 1 0 0.573996 0.620054 1.862912 17 1 0 -0.298555 -0.915233 1.759524 18 1 0 -1.180010 0.579263 2.101721 19 8 0 -1.844473 -0.110908 -0.363533 20 8 0 -1.948111 -1.502782 -0.072578 21 1 0 -1.925726 -1.881019 -0.956174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089843 0.000000 3 H 1.770265 1.088876 0.000000 4 H 1.770386 1.089101 1.769033 0.000000 5 C 2.163295 1.521513 2.148428 2.157079 0.000000 6 C 2.752376 2.533021 2.798122 3.480949 1.546652 7 H 2.481933 2.716319 3.115963 3.696697 2.135168 8 H 3.716717 3.453456 3.795254 4.276909 2.145384 9 C 3.409601 3.093201 2.791375 4.098352 2.554985 10 H 3.230599 3.083828 2.540879 4.114301 3.074190 11 C 4.833020 4.360198 3.974112 5.257927 3.592420 12 H 5.481855 5.146454 4.878522 6.091972 4.248467 13 H 5.108862 4.454776 4.165785 5.201282 3.479348 14 H 5.376654 4.883003 4.273590 5.751579 4.371194 15 C 3.461920 2.510948 2.762214 2.742408 1.521552 16 H 3.767438 2.764808 2.568847 3.099910 2.152149 17 H 4.300715 3.461942 3.763660 3.738695 2.164436 18 H 3.735629 2.739472 3.098295 2.519466 2.153665 19 O 2.546437 2.300505 3.270441 2.531824 1.437617 20 O 3.903692 3.608359 4.457021 3.855469 2.346339 21 H 4.070768 4.012898 4.877171 4.394025 2.830081 6 7 8 9 10 6 C 0.000000 7 H 1.094919 0.000000 8 H 1.092344 1.765688 0.000000 9 C 1.486474 2.132640 2.118362 0.000000 10 H 2.220795 2.490300 3.068460 1.081637 0.000000 11 C 2.595304 3.395262 2.664894 1.484534 2.223860 12 H 2.993943 3.614797 2.773678 2.145409 2.873425 13 H 2.823414 3.816376 2.665758 2.143079 3.027830 14 H 3.502988 4.234153 3.724610 2.146125 2.438956 15 C 2.543697 3.456587 2.762492 3.078147 3.745626 16 H 2.813194 3.797141 3.169289 2.779458 3.332674 17 H 2.771355 3.742095 2.544487 3.387263 4.264087 18 H 3.486634 4.269648 3.736480 4.086983 4.633461 19 O 2.438020 2.591776 2.671222 3.785149 4.314563 20 O 2.873131 3.168727 2.516959 4.260460 5.036628 21 H 2.950051 2.961863 2.510740 4.403213 5.149310 11 12 13 14 15 11 C 0.000000 12 H 1.098257 0.000000 13 H 1.094343 1.750823 0.000000 14 H 1.089004 1.761746 1.768592 0.000000 15 C 3.564930 4.353869 3.031398 4.241716 0.000000 16 H 3.062209 4.017248 2.545378 3.507968 1.089896 17 H 3.545433 4.143439 2.802572 4.346027 1.088317 18 H 4.618238 5.436685 4.045519 5.217980 1.089448 19 O 4.804569 5.275819 4.634361 5.686936 2.430061 20 O 4.944989 5.212826 4.595735 5.947148 2.804224 21 H 5.143609 5.245273 4.945781 6.186783 3.579309 16 17 18 19 20 16 H 0.000000 17 H 1.768937 0.000000 18 H 1.770658 1.768497 0.000000 19 O 3.367544 2.746666 2.644867 0.000000 20 O 3.822771 2.534334 3.106842 1.425731 0.000000 21 H 4.522303 3.309901 3.994972 1.868453 0.961408 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 -0.842938 2.069668 -1.261279 2 6 0 -0.657072 1.881152 -0.204078 3 1 0 0.272950 2.371366 0.079470 4 1 0 -1.470169 2.315445 0.375926 5 6 0 -0.552361 0.387816 0.067926 6 6 0 0.538371 -0.268005 -0.810900 7 1 0 0.260100 -0.073800 -1.851908 8 1 0 0.485812 -1.347104 -0.649657 9 6 0 1.921512 0.206985 -0.544611 10 1 0 2.240092 1.150322 -0.967176 11 6 0 2.894771 -0.611853 0.220967 12 1 0 3.241772 -1.474370 -0.363689 13 1 0 2.444995 -1.024844 1.129112 14 1 0 3.775624 -0.039325 0.507744 15 6 0 -0.333715 0.112037 1.548216 16 1 0 0.602237 0.564512 1.875529 17 1 0 -0.288785 -0.957837 1.742599 18 1 0 -1.149576 0.537221 2.131729 19 8 0 -1.847148 -0.082706 -0.343025 20 8 0 -1.963662 -1.480275 -0.086252 21 1 0 -1.954668 -1.836187 -0.979309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8765846 1.3189924 1.1715314 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 413.3663582841 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 = 413.3526304863 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000067 -0.000221 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) = -386.795376537 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000014904 0.000015168 -0.000051630 2 6 0.000036828 -0.000042410 -0.000025684 3 1 0.000035151 0.000026600 0.000020217 4 1 -0.000051033 0.000008043 0.000025352 5 6 -0.000076816 0.000084898 -0.000056017 6 6 -0.000034863 -0.000003410 0.000066584 7 1 -0.000009357 -0.000004313 -0.000074662 8 1 0.000012977 -0.000068612 0.000029751 9 6 0.000068981 -0.000001091 -0.000100227 10 1 -0.000041776 0.000090858 0.000055899 11 6 0.000010251 -0.000030214 -0.000041509 12 1 -0.000002024 -0.000048490 -0.000000525 13 1 -0.000020372 -0.000005619 0.000081140 14 1 0.000050240 0.000022336 0.000005055 15 6 0.000054818 0.000000266 0.000030031 16 1 0.000042451 0.000016438 0.000020791 17 1 -0.000016230 -0.000064638 0.000001739 18 1 -0.000040978 0.000017499 0.000029097 19 8 -0.000019218 -0.000177265 0.000045106 20 8 0.000019095 0.000274669 0.000136616 21 1 -0.000003222 -0.000110712 -0.000197124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274669 RMS 0.000066924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224554 RMS 0.000040651 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 1 2 3 4 5 6 7 8 9 10 DE= -1.12D-06 DEPred=-7.48D-07 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4853D-01 7.4610D-02 Trust test= 1.50D+00 RLast= 2.49D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00248 0.00350 0.00355 0.00427 Eigenvalues --- 0.00731 0.01031 0.01418 0.04043 0.04654 Eigenvalues --- 0.05571 0.05597 0.05635 0.05727 0.05752 Eigenvalues --- 0.06089 0.07036 0.07212 0.07712 0.09618 Eigenvalues --- 0.13178 0.15669 0.15928 0.15974 0.15996 Eigenvalues --- 0.16000 0.16009 0.16034 0.16062 0.16152 Eigenvalues --- 0.16257 0.16589 0.17050 0.17363 0.21833 Eigenvalues --- 0.22824 0.27807 0.27944 0.29715 0.30577 Eigenvalues --- 0.32891 0.33085 0.33394 0.33657 0.33793 Eigenvalues --- 0.34122 0.34138 0.34201 0.34257 0.34291 Eigenvalues --- 0.34347 0.34492 0.34998 0.35636 0.41072 Eigenvalues --- 0.45626 0.72561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.13359460D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.16963 -2.09492 -0.32072 0.17587 0.07015 Iteration 1 RMS(Cart)= 0.00825695 RMS(Int)= 0.00007651 Iteration 2 RMS(Cart)= 0.00008156 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00005 -0.00006 0.00003 -0.00004 2.05947 R2 2.05768 0.00005 -0.00007 0.00000 -0.00006 2.05761 R3 2.05810 0.00006 -0.00010 0.00001 -0.00010 2.05801 R4 2.87524 0.00001 0.00010 0.00015 0.00025 2.87549 R5 2.92275 0.00003 -0.00001 -0.00012 -0.00014 2.92261 R6 2.87532 0.00009 0.00009 0.00003 0.00011 2.87543 R7 2.71670 0.00001 -0.00051 0.00006 -0.00045 2.71625 R8 2.06910 0.00007 -0.00005 0.00008 0.00003 2.06912 R9 2.06423 0.00007 -0.00001 -0.00003 -0.00004 2.06419 R10 2.80903 0.00007 0.00011 0.00002 0.00014 2.80917 R11 2.04400 0.00004 -0.00007 -0.00002 -0.00009 2.04391 R12 2.80536 0.00008 -0.00015 0.00008 -0.00007 2.80529 R13 2.07540 0.00004 -0.00018 -0.00008 -0.00026 2.07514 R14 2.06801 0.00008 0.00031 0.00015 0.00046 2.06847 R15 2.05792 0.00005 -0.00027 -0.00003 -0.00030 2.05762 R16 2.05961 0.00005 0.00000 0.00001 0.00001 2.05962 R17 2.05662 0.00006 -0.00008 0.00005 -0.00003 2.05660 R18 2.05876 0.00005 -0.00008 -0.00002 -0.00009 2.05867 R19 2.69424 -0.00017 -0.00017 0.00016 -0.00001 2.69424 R20 1.81680 0.00022 -0.00018 0.00004 -0.00014 1.81666 A1 1.89694 0.00000 0.00003 -0.00002 0.00001 1.89695 A2 1.89684 0.00000 0.00015 -0.00007 0.00008 1.89692 A3 1.93363 0.00001 -0.00049 0.00013 -0.00036 1.93327 A4 1.89595 0.00001 0.00003 -0.00006 -0.00003 1.89593 A5 1.91403 0.00001 0.00003 0.00007 0.00010 1.91413 A6 1.92576 -0.00003 0.00025 -0.00005 0.00020 1.92596 A7 1.94242 0.00001 0.00015 0.00004 0.00019 1.94261 A8 1.94089 0.00003 -0.00044 0.00021 -0.00022 1.94067 A9 1.78047 -0.00001 -0.00011 0.00010 -0.00001 1.78047 A10 1.95477 -0.00003 -0.00029 -0.00016 -0.00044 1.95433 A11 1.91129 0.00000 0.00032 -0.00006 0.00026 1.91154 A12 1.92645 0.00001 0.00041 -0.00012 0.00029 1.92674 A13 1.86063 -0.00001 0.00074 -0.00023 0.00051 1.86114 A14 1.87662 0.00001 -0.00025 0.00011 -0.00015 1.87647 A15 2.00304 0.00002 -0.00002 0.00018 0.00016 2.00321 A16 1.87899 0.00000 -0.00030 0.00002 -0.00027 1.87871 A17 1.92850 -0.00001 0.00004 0.00001 0.00005 1.92854 A18 1.91133 -0.00002 -0.00023 -0.00009 -0.00031 1.91102 A19 2.07460 -0.00001 0.00036 -0.00004 0.00032 2.07492 A20 2.12487 -0.00003 -0.00077 -0.00011 -0.00088 2.12399 A21 2.08223 0.00004 0.00036 0.00025 0.00062 2.08285 A22 1.94528 0.00002 -0.00031 -0.00013 -0.00044 1.94484 A23 1.94622 0.00000 -0.00022 0.00015 -0.00007 1.94615 A24 1.95639 0.00000 0.00024 0.00008 0.00032 1.95671 A25 1.84965 -0.00001 -0.00043 -0.00024 -0.00067 1.84897 A26 1.87288 0.00000 0.00103 0.00032 0.00134 1.87422 A27 1.88843 -0.00001 -0.00031 -0.00019 -0.00049 1.88793 A28 1.91806 0.00002 -0.00045 0.00007 -0.00037 1.91769 A29 1.93679 -0.00002 0.00035 0.00005 0.00040 1.93718 A30 1.92062 0.00000 0.00027 -0.00017 0.00010 1.92072 A31 1.89550 0.00001 -0.00033 0.00006 -0.00027 1.89523 A32 1.89676 0.00000 0.00011 0.00000 0.00011 1.89687 A33 1.89538 0.00000 0.00004 -0.00001 0.00003 1.89541 A34 1.92085 0.00001 0.00049 -0.00020 0.00029 1.92114 A35 1.76688 0.00004 0.00044 -0.00012 0.00033 1.76720 D1 0.97827 0.00001 0.00389 -0.00040 0.00349 0.98176 D2 -3.11237 -0.00001 0.00330 -0.00042 0.00288 -3.10949 D3 -1.05859 0.00001 0.00352 -0.00040 0.00311 -1.05548 D4 -1.11567 0.00000 0.00414 -0.00050 0.00364 -1.11203 D5 1.07687 -0.00002 0.00355 -0.00051 0.00304 1.07991 D6 3.13065 0.00000 0.00377 -0.00050 0.00327 3.13391 D7 3.07973 0.00000 0.00393 -0.00044 0.00348 3.08322 D8 -1.01091 -0.00002 0.00333 -0.00045 0.00288 -1.00803 D9 1.04287 0.00000 0.00355 -0.00044 0.00311 1.04597 D10 -1.02260 0.00001 0.00184 0.00033 0.00216 -1.02043 D11 -3.03357 0.00000 0.00193 0.00037 0.00230 -3.03127 D12 1.11859 0.00000 0.00242 0.00028 0.00270 1.12129 D13 3.07578 -0.00001 0.00252 0.00013 0.00265 3.07842 D14 1.06480 -0.00001 0.00261 0.00017 0.00278 1.06759 D15 -1.06622 -0.00001 0.00310 0.00009 0.00319 -1.06304 D16 0.93268 0.00000 0.00196 0.00044 0.00240 0.93508 D17 -1.07829 -0.00001 0.00206 0.00048 0.00254 -1.07576 D18 3.07386 -0.00001 0.00255 0.00039 0.00294 3.07681 D19 -1.07405 -0.00001 0.00261 -0.00001 0.00260 -1.07145 D20 3.11236 -0.00001 0.00309 -0.00017 0.00293 3.11529 D21 1.01406 0.00000 0.00264 -0.00007 0.00257 1.01663 D22 1.11160 0.00000 0.00226 0.00009 0.00235 1.11395 D23 -0.98517 0.00000 0.00274 -0.00007 0.00267 -0.98250 D24 -3.08347 0.00001 0.00229 0.00003 0.00231 -3.08116 D25 -3.03711 -0.00001 0.00276 -0.00018 0.00258 -3.03454 D26 1.14930 -0.00002 0.00324 -0.00034 0.00290 1.15220 D27 -0.94900 0.00000 0.00279 -0.00025 0.00254 -0.94646 D28 -3.08451 -0.00002 0.00114 0.00045 0.00159 -3.08292 D29 1.13943 -0.00002 0.00089 0.00037 0.00126 1.14069 D30 -1.02040 0.00001 0.00076 0.00069 0.00145 -1.01895 D31 -1.39082 0.00004 0.00148 0.00367 0.00515 -1.38567 D32 1.80978 0.00001 0.00227 0.00155 0.00382 1.81360 D33 0.71337 0.00003 0.00247 0.00350 0.00597 0.71933 D34 -2.36922 0.00001 0.00326 0.00137 0.00463 -2.36459 D35 2.78027 0.00002 0.00199 0.00347 0.00547 2.78574 D36 -0.30232 0.00000 0.00278 0.00135 0.00413 -0.29818 D37 1.25635 -0.00002 -0.01906 -0.00771 -0.02677 1.22958 D38 -0.80689 -0.00002 -0.01817 -0.00742 -0.02559 -0.83248 D39 -2.92720 -0.00001 -0.01779 -0.00734 -0.02513 -2.95233 D40 -1.82598 -0.00003 -0.01827 -0.00983 -0.02810 -1.85408 D41 2.39396 -0.00004 -0.01738 -0.00954 -0.02692 2.36704 D42 0.27365 -0.00003 -0.01700 -0.00946 -0.02646 0.24719 D43 -1.91563 -0.00001 0.00092 -0.00079 0.00013 -1.91550 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.037538 0.001800 NO RMS Displacement 0.008255 0.001200 NO Predicted change in Energy=-1.528736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.860327 2.028994 -1.325628 2 6 0 -0.680687 1.869693 -0.262581 3 1 0 0.240867 2.378549 0.015596 4 1 0 -1.503668 2.308258 0.299908 5 6 0 -0.559692 0.384926 0.047623 6 6 0 0.549385 -0.278090 -0.802240 7 1 0 0.282277 -0.111796 -1.850990 8 1 0 0.507192 -1.353665 -0.616409 9 6 0 1.923724 0.218813 -0.530021 10 1 0 2.235611 1.158127 -0.966198 11 6 0 2.897110 -0.574030 0.262220 12 1 0 3.239708 -1.458158 -0.291681 13 1 0 2.448505 -0.953192 1.185858 14 1 0 3.779618 0.006331 0.526693 15 6 0 -0.353648 0.149094 1.536659 16 1 0 0.571488 0.624283 1.862551 17 1 0 -0.294021 -0.914725 1.758330 18 1 0 -1.182464 0.575590 2.100534 19 8 0 -1.843427 -0.112574 -0.365382 20 8 0 -1.945897 -1.504326 -0.073443 21 1 0 -1.922009 -1.883502 -0.956515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.770226 1.088843 0.000000 4 H 1.770379 1.089050 1.768947 0.000000 5 C 2.163137 1.521644 2.148594 2.157301 0.000000 6 C 2.753881 2.533236 2.796743 3.481229 1.546580 7 H 2.482847 2.715997 3.112503 3.697650 2.135503 8 H 3.716918 3.453446 3.794704 4.277017 2.145199 9 C 3.414775 3.095139 2.791803 4.098973 2.555117 10 H 3.236114 3.083212 2.536208 4.111938 3.072360 11 C 4.838939 4.364382 3.979218 5.260784 3.593763 12 H 5.480836 5.142464 4.879322 6.085679 4.236452 13 H 5.113645 4.456288 4.164574 5.200157 3.483589 14 H 5.389930 4.897897 4.290850 5.767444 4.382061 15 C 3.461710 2.510912 2.763612 2.741184 1.521611 16 H 3.766669 2.763182 2.568658 3.095787 2.151935 17 H 4.300812 3.462164 3.764157 3.738698 2.164761 18 H 3.735605 2.740583 3.102176 2.519438 2.153750 19 O 2.544577 2.300416 3.270339 2.533471 1.437377 20 O 3.902663 3.608398 4.457194 3.856262 2.346378 21 H 4.070754 4.013589 4.877306 4.395960 2.830188 6 7 8 9 10 6 C 0.000000 7 H 1.094933 0.000000 8 H 1.092325 1.765507 0.000000 9 C 1.486548 2.132747 2.118186 0.000000 10 H 2.221027 2.492203 3.069020 1.081589 0.000000 11 C 2.594700 3.393622 2.662992 1.484495 2.224176 12 H 2.981790 3.604239 2.753727 2.144959 2.882383 13 H 2.831069 3.823995 2.679037 2.143183 3.022306 14 H 3.504478 4.230689 3.723579 2.146191 2.437071 15 C 2.543305 3.456678 2.763156 3.076109 3.739880 16 H 2.813517 3.796820 3.172011 2.778012 3.325074 17 H 2.770046 3.742192 2.544405 3.382285 4.256619 18 H 3.486282 4.269954 3.736140 4.086014 4.628977 19 O 2.437988 2.593385 2.669968 3.785280 4.314419 20 O 2.874235 3.172313 2.516974 4.260474 5.036931 21 H 2.951090 2.966126 2.509465 4.403554 5.151447 11 12 13 14 15 11 C 0.000000 12 H 1.098118 0.000000 13 H 1.094586 1.750462 0.000000 14 H 1.088846 1.762375 1.768346 0.000000 15 C 3.565744 4.340310 3.031527 4.257265 0.000000 16 H 3.066844 4.012066 2.543528 3.529657 1.089902 17 H 3.540866 4.121299 2.801901 4.354286 1.088303 18 H 4.619951 5.423507 4.044470 5.236725 1.089399 19 O 4.804114 5.258735 4.640438 5.694609 2.430158 20 O 4.942958 5.190401 4.604384 5.951787 2.803833 21 H 5.140422 5.221709 4.955465 6.187077 3.578704 16 17 18 19 20 16 H 0.000000 17 H 1.768760 0.000000 18 H 1.770693 1.768466 0.000000 19 O 3.367262 2.748501 2.644084 0.000000 20 O 3.823124 2.536083 3.104038 1.425728 0.000000 21 H 4.522571 3.310477 3.992444 1.868636 0.961334 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 -0.850934 2.069463 -1.260229 2 6 0 -0.661489 1.881283 -0.203624 3 1 0 0.268469 2.373178 0.077079 4 1 0 -1.473532 2.314020 0.378919 5 6 0 -0.553164 0.387912 0.067506 6 6 0 0.539399 -0.264885 -0.811170 7 1 0 0.262727 -0.069158 -1.852334 8 1 0 0.487621 -1.344337 -0.652186 9 6 0 1.921896 0.210454 -0.541767 10 1 0 2.239147 1.157232 -0.957455 11 6 0 2.895215 -0.612482 0.219254 12 1 0 3.222216 -1.485781 -0.360643 13 1 0 2.452601 -1.010288 1.137928 14 1 0 3.786755 -0.048349 0.488503 15 6 0 -0.333518 0.112112 1.547704 16 1 0 0.600178 0.569102 1.875211 17 1 0 -0.282971 -0.957571 1.741681 18 1 0 -1.151510 0.532811 2.131392 19 8 0 -1.846602 -0.085393 -0.343654 20 8 0 -1.960910 -1.482969 -0.085939 21 1 0 -1.950707 -1.839781 -0.978544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8750570 1.3194859 1.1712315 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 413.3622992063 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 = 413.3485707789 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000092 -0.000479 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) = -386.795379389 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000015257 0.000034295 -0.000063071 2 6 0.000056334 -0.000130648 -0.000066021 3 1 0.000051636 0.000029859 0.000034777 4 1 -0.000080652 0.000007935 0.000034070 5 6 0.000025459 0.000137735 0.000038615 6 6 -0.000029081 0.000018813 0.000087723 7 1 -0.000028535 0.000028188 -0.000079996 8 1 0.000018110 -0.000083639 0.000037040 9 6 0.000074122 -0.000069369 -0.000194047 10 1 -0.000055429 0.000111871 0.000062135 11 6 -0.000052431 -0.000033060 0.000000252 12 1 0.000022343 -0.000044177 -0.000006080 13 1 -0.000010244 -0.000014728 0.000085450 14 1 0.000077059 0.000038334 0.000008909 15 6 0.000091543 0.000005354 0.000020572 16 1 0.000035215 0.000025359 0.000036813 17 1 -0.000038364 -0.000081685 -0.000018519 18 1 -0.000060348 0.000034676 0.000040202 19 8 -0.000136639 -0.000210318 -0.000023384 20 8 0.000055234 0.000300334 0.000247480 21 1 -0.000000074 -0.000105127 -0.000282920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300334 RMS 0.000090335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301208 RMS 0.000053118 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 1 2 3 4 5 6 7 8 9 10 11 DE= -2.85D-06 DEPred=-1.53D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 8.4853D-01 2.0333D-01 Trust test= 1.87D+00 RLast= 6.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00194 0.00351 0.00356 0.00443 Eigenvalues --- 0.00744 0.01119 0.01469 0.04079 0.04715 Eigenvalues --- 0.05570 0.05595 0.05654 0.05734 0.05791 Eigenvalues --- 0.06073 0.07045 0.07233 0.07882 0.09623 Eigenvalues --- 0.13213 0.15660 0.15938 0.15976 0.15996 Eigenvalues --- 0.16001 0.16007 0.16039 0.16057 0.16167 Eigenvalues --- 0.16319 0.16662 0.17188 0.17783 0.21850 Eigenvalues --- 0.23063 0.27943 0.28050 0.29892 0.30549 Eigenvalues --- 0.32933 0.33107 0.33394 0.33658 0.33792 Eigenvalues --- 0.34126 0.34137 0.34207 0.34255 0.34327 Eigenvalues --- 0.34365 0.34520 0.34752 0.35110 0.40950 Eigenvalues --- 0.46160 0.67944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.61472446D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.59178 -2.80235 0.79718 0.34486 0.06852 Iteration 1 RMS(Cart)= 0.01059542 RMS(Int)= 0.00013867 Iteration 2 RMS(Cart)= 0.00014484 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00007 0.00008 -0.00001 0.00007 2.05954 R2 2.05761 0.00007 0.00002 0.00001 0.00003 2.05764 R3 2.05801 0.00008 0.00003 0.00004 0.00007 2.05807 R4 2.87549 -0.00005 0.00028 -0.00021 0.00007 2.87556 R5 2.92261 0.00003 -0.00006 0.00004 -0.00003 2.92258 R6 2.87543 0.00008 0.00036 -0.00005 0.00030 2.87573 R7 2.71625 0.00009 -0.00038 0.00021 -0.00017 2.71608 R8 2.06912 0.00009 0.00024 0.00002 0.00027 2.06939 R9 2.06419 0.00009 0.00007 -0.00002 0.00004 2.06424 R10 2.80917 0.00004 0.00029 -0.00012 0.00018 2.80934 R11 2.04391 0.00006 -0.00001 -0.00001 -0.00001 2.04389 R12 2.80529 0.00010 0.00012 -0.00006 0.00006 2.80535 R13 2.07514 0.00005 -0.00020 -0.00010 -0.00030 2.07484 R14 2.06847 0.00008 0.00061 0.00017 0.00078 2.06925 R15 2.05762 0.00008 -0.00016 -0.00005 -0.00020 2.05742 R16 2.05962 0.00005 0.00010 -0.00001 0.00010 2.05971 R17 2.05660 0.00007 0.00012 -0.00007 0.00006 2.05665 R18 2.05867 0.00008 0.00002 0.00006 0.00008 2.05874 R19 2.69424 -0.00020 -0.00040 0.00006 -0.00034 2.69389 R20 1.81666 0.00030 0.00018 -0.00001 0.00016 1.81682 A1 1.89695 -0.00001 0.00008 0.00001 0.00010 1.89705 A2 1.89692 -0.00001 -0.00002 0.00000 -0.00002 1.89691 A3 1.93327 0.00004 -0.00018 0.00004 -0.00014 1.93313 A4 1.89593 0.00002 -0.00008 -0.00001 -0.00009 1.89584 A5 1.91413 0.00000 0.00025 -0.00005 0.00020 1.91433 A6 1.92596 -0.00004 -0.00006 0.00000 -0.00005 1.92590 A7 1.94261 -0.00002 0.00034 -0.00008 0.00026 1.94287 A8 1.94067 0.00003 0.00006 -0.00018 -0.00011 1.94056 A9 1.78047 0.00000 0.00003 -0.00020 -0.00017 1.78030 A10 1.95433 0.00000 -0.00076 0.00031 -0.00045 1.95387 A11 1.91154 -0.00001 0.00023 -0.00004 0.00019 1.91174 A12 1.92674 0.00000 0.00020 0.00013 0.00033 1.92707 A13 1.86114 -0.00004 0.00036 -0.00002 0.00033 1.86148 A14 1.87647 0.00001 0.00011 -0.00005 0.00006 1.87653 A15 2.00321 0.00004 0.00023 0.00006 0.00030 2.00350 A16 1.87871 0.00002 -0.00028 0.00005 -0.00023 1.87848 A17 1.92854 -0.00001 -0.00004 -0.00002 -0.00006 1.92849 A18 1.91102 -0.00002 -0.00039 -0.00003 -0.00042 1.91060 A19 2.07492 -0.00004 0.00022 0.00006 0.00027 2.07519 A20 2.12399 0.00001 -0.00089 -0.00005 -0.00095 2.12305 A21 2.08285 0.00003 0.00086 0.00022 0.00107 2.08392 A22 1.94484 0.00002 -0.00027 -0.00013 -0.00039 1.94445 A23 1.94615 0.00002 -0.00011 0.00017 0.00006 1.94621 A24 1.95671 -0.00001 0.00033 0.00000 0.00032 1.95703 A25 1.84897 -0.00001 -0.00066 -0.00019 -0.00085 1.84813 A26 1.87422 -0.00002 0.00127 0.00035 0.00162 1.87584 A27 1.88793 -0.00001 -0.00057 -0.00021 -0.00078 1.88716 A28 1.91769 0.00005 -0.00023 0.00009 -0.00014 1.91755 A29 1.93718 -0.00006 0.00014 -0.00014 0.00000 1.93718 A30 1.92072 0.00000 0.00014 0.00003 0.00017 1.92089 A31 1.89523 0.00002 -0.00016 0.00007 -0.00009 1.89514 A32 1.89687 -0.00001 0.00014 -0.00008 0.00006 1.89693 A33 1.89541 0.00001 -0.00003 0.00003 0.00001 1.89542 A34 1.92114 -0.00009 0.00035 -0.00013 0.00022 1.92136 A35 1.76720 -0.00003 0.00059 -0.00034 0.00025 1.76745 D1 0.98176 -0.00001 0.00157 -0.00074 0.00083 0.98259 D2 -3.10949 0.00000 0.00087 -0.00053 0.00034 -3.10914 D3 -1.05548 0.00001 0.00114 -0.00056 0.00058 -1.05490 D4 -1.11203 -0.00003 0.00141 -0.00075 0.00066 -1.11137 D5 1.07991 -0.00002 0.00071 -0.00053 0.00018 1.08009 D6 3.13391 -0.00001 0.00098 -0.00057 0.00042 3.13433 D7 3.08322 -0.00002 0.00139 -0.00071 0.00068 3.08389 D8 -1.00803 -0.00001 0.00069 -0.00050 0.00019 -1.00784 D9 1.04597 0.00000 0.00096 -0.00053 0.00043 1.04641 D10 -1.02043 0.00001 0.00060 0.00027 0.00087 -1.01956 D11 -3.03127 0.00001 0.00070 0.00025 0.00094 -3.03033 D12 1.12129 0.00000 0.00096 0.00028 0.00124 1.12253 D13 3.07842 -0.00001 0.00084 0.00033 0.00117 3.07959 D14 1.06759 -0.00002 0.00093 0.00031 0.00124 1.06882 D15 -1.06304 -0.00003 0.00120 0.00034 0.00154 -1.06150 D16 0.93508 0.00000 0.00095 -0.00002 0.00092 0.93600 D17 -1.07576 -0.00001 0.00104 -0.00005 0.00099 -1.07477 D18 3.07681 -0.00002 0.00131 -0.00002 0.00129 3.07810 D19 -1.07145 0.00000 0.00067 0.00029 0.00096 -1.07049 D20 3.11529 -0.00002 0.00093 0.00024 0.00117 3.11646 D21 1.01663 0.00001 0.00078 0.00027 0.00105 1.01768 D22 1.11395 0.00000 0.00058 0.00029 0.00088 1.11482 D23 -0.98250 -0.00001 0.00085 0.00024 0.00108 -0.98142 D24 -3.08116 0.00001 0.00070 0.00026 0.00096 -3.08019 D25 -3.03454 -0.00001 0.00049 0.00056 0.00104 -3.03349 D26 1.15220 -0.00003 0.00075 0.00050 0.00125 1.15345 D27 -0.94646 -0.00001 0.00060 0.00053 0.00113 -0.94533 D28 -3.08292 -0.00004 0.00079 -0.00078 0.00002 -3.08290 D29 1.14069 -0.00001 0.00029 -0.00057 -0.00028 1.14041 D30 -1.01895 0.00000 0.00097 -0.00103 -0.00006 -1.01901 D31 -1.38567 0.00005 0.01045 0.00256 0.01301 -1.37266 D32 1.81360 0.00001 0.00647 -0.00211 0.00436 1.81796 D33 0.71933 0.00003 0.01105 0.00256 0.01361 0.73294 D34 -2.36459 -0.00002 0.00707 -0.00210 0.00497 -2.35962 D35 2.78574 0.00003 0.01044 0.00260 0.01304 2.79877 D36 -0.29818 -0.00002 0.00646 -0.00206 0.00439 -0.29379 D37 1.22958 0.00002 -0.02640 -0.00752 -0.03392 1.19566 D38 -0.83248 0.00000 -0.02533 -0.00730 -0.03263 -0.86511 D39 -2.95233 0.00001 -0.02474 -0.00716 -0.03190 -2.98423 D40 -1.85408 -0.00003 -0.03038 -0.01220 -0.04258 -1.89666 D41 2.36704 -0.00005 -0.02931 -0.01198 -0.04129 2.32575 D42 0.24719 -0.00004 -0.02872 -0.01184 -0.04056 0.20663 D43 -1.91550 -0.00002 0.00020 0.00090 0.00110 -1.91440 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.046859 0.001800 NO RMS Displacement 0.010594 0.001200 NO Predicted change in Energy=-1.127955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.862512 2.029043 -1.325848 2 6 0 -0.682885 1.869722 -0.262765 3 1 0 0.237798 2.379921 0.015891 4 1 0 -1.506701 2.306908 0.299643 5 6 0 -0.559979 0.384962 0.046911 6 6 0 0.550868 -0.276363 -0.801931 7 1 0 0.285406 -0.109509 -1.851157 8 1 0 0.509305 -1.352177 -0.617218 9 6 0 1.924702 0.220842 -0.527218 10 1 0 2.232925 1.166652 -0.951789 11 6 0 2.898175 -0.575918 0.261040 12 1 0 3.214970 -1.474838 -0.284029 13 1 0 2.459154 -0.932900 1.198508 14 1 0 3.794468 -0.006709 0.501896 15 6 0 -0.354402 0.148959 1.536148 16 1 0 0.569452 0.626260 1.862763 17 1 0 -0.292215 -0.914832 1.757390 18 1 0 -1.184612 0.573144 2.099794 19 8 0 -1.842656 -0.113966 -0.367346 20 8 0 -1.943848 -1.505813 -0.076303 21 1 0 -1.917767 -1.884791 -0.959492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089860 0.000000 3 H 1.770328 1.088857 0.000000 4 H 1.770427 1.089085 1.768932 0.000000 5 C 2.163099 1.521682 2.148783 2.157321 0.000000 6 C 2.754457 2.533481 2.796908 3.481429 1.546565 7 H 2.483359 2.716235 3.112137 3.698197 2.135846 8 H 3.717081 3.453634 3.795141 4.277128 2.145248 9 C 3.417011 3.096490 2.793248 4.099987 2.555425 10 H 3.235022 3.077500 2.527639 4.105005 3.067369 11 C 4.842190 4.368011 3.984305 5.264514 3.595549 12 H 5.476169 5.136127 4.879823 6.077537 4.221210 13 H 5.116536 4.456727 4.160263 5.199262 3.489713 14 H 5.401147 4.914508 4.310696 5.787583 4.395637 15 C 3.461779 2.510978 2.763887 2.741073 1.521771 16 H 3.766372 2.762682 2.568318 3.094888 2.152012 17 H 4.300930 3.462281 3.764190 3.738932 2.164925 18 H 3.736096 2.741264 3.103280 2.519965 2.154044 19 O 2.543993 2.300222 3.270265 2.533451 1.437289 20 O 3.902032 3.608189 4.457241 3.856070 2.346339 21 H 4.070120 4.013319 4.877048 4.395991 2.829879 6 7 8 9 10 6 C 0.000000 7 H 1.095074 0.000000 8 H 1.092347 1.765492 0.000000 9 C 1.486640 2.132894 2.117979 0.000000 10 H 2.221276 2.496053 3.070391 1.081582 0.000000 11 C 2.594127 3.391973 2.660943 1.484529 2.224873 12 H 2.966817 3.591986 2.728861 2.144589 2.896168 13 H 2.841541 3.834529 2.697140 2.143569 3.013814 14 H 3.506226 4.226221 3.722230 2.146364 2.434829 15 C 2.543035 3.456877 2.763401 3.075217 3.730924 16 H 2.813480 3.796741 3.173032 2.777242 3.313739 17 H 2.769215 3.742165 2.544104 3.379927 4.248359 18 H 3.486195 4.270478 3.736090 4.085724 4.619953 19 O 2.438072 2.594294 2.669705 3.785583 4.311834 20 O 2.874315 3.173223 2.516774 4.260321 5.035273 21 H 2.950597 2.966591 2.508288 4.402853 5.151660 11 12 13 14 15 11 C 0.000000 12 H 1.097960 0.000000 13 H 1.094999 1.750105 0.000000 14 H 1.088738 1.763207 1.768095 0.000000 15 C 3.567998 4.323214 3.033236 4.278672 0.000000 16 H 3.071433 4.002761 2.538344 3.557153 1.089954 17 H 3.540130 4.096503 2.807616 4.370575 1.088332 18 H 4.622825 5.406770 4.044443 5.261249 1.089439 19 O 4.804555 5.238176 4.650604 5.704757 2.430497 20 O 4.942033 5.163091 4.619502 5.959017 2.804390 21 H 5.137718 5.193197 4.971971 6.188091 3.578892 16 17 18 19 20 16 H 0.000000 17 H 1.768768 0.000000 18 H 1.770804 1.768526 0.000000 19 O 3.367430 2.749501 2.644224 0.000000 20 O 3.823923 2.537632 3.103851 1.425546 0.000000 21 H 4.522915 3.311297 3.992266 1.868716 0.961420 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 -0.855215 2.067626 -1.262141 2 6 0 -0.665014 1.880921 -0.205373 3 1 0 0.264045 2.374962 0.074595 4 1 0 -1.477732 2.312688 0.377013 5 6 0 -0.553913 0.387965 0.067125 6 6 0 0.540184 -0.263848 -0.810346 7 1 0 0.264396 -0.069082 -1.852072 8 1 0 0.489626 -1.343330 -0.651020 9 6 0 1.922160 0.212739 -0.539961 10 1 0 2.235239 1.165361 -0.945315 11 6 0 2.896354 -0.612550 0.217449 12 1 0 3.197535 -1.501210 -0.352717 13 1 0 2.464490 -0.987595 1.151182 14 1 0 3.801200 -0.058362 0.461334 15 6 0 -0.333651 0.114068 1.547751 16 1 0 0.598791 0.574034 1.874834 17 1 0 -0.279926 -0.955321 1.742660 18 1 0 -1.152883 0.532872 2.131137 19 8 0 -1.846368 -0.087898 -0.343866 20 8 0 -1.958592 -1.485268 -0.085129 21 1 0 -1.946605 -1.843085 -0.977403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8738871 1.3196800 1.1708398 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 413.3482708927 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 = 413.3345402626 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000460 -0.000113 -0.000392 Ang= 0.07 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) = -386.795383122 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000005147 0.000040438 -0.000038036 2 6 0.000051969 -0.000131716 -0.000084531 3 1 0.000033895 0.000024556 0.000031877 4 1 -0.000062791 -0.000001674 0.000020723 5 6 0.000122212 0.000161346 0.000101848 6 6 -0.000020459 0.000028075 0.000080583 7 1 -0.000034836 0.000047851 -0.000032302 8 1 0.000019043 -0.000056324 0.000023592 9 6 0.000041918 -0.000123709 -0.000215307 10 1 -0.000050304 0.000081260 0.000061170 11 6 -0.000088395 -0.000030917 0.000034719 12 1 0.000026595 -0.000004487 0.000001588 13 1 0.000014003 -0.000009464 0.000050209 14 1 0.000066788 0.000033403 0.000004052 15 6 0.000064008 -0.000006569 -0.000017031 16 1 0.000001493 0.000018387 0.000030594 17 1 -0.000042642 -0.000068606 -0.000023334 18 1 -0.000038916 0.000031663 0.000018110 19 8 -0.000160686 -0.000149900 -0.000051750 20 8 0.000066166 0.000177822 0.000215270 21 1 -0.000003914 -0.000061437 -0.000212045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215307 RMS 0.000079503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218571 RMS 0.000044721 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.73D-06 DEPred=-1.13D-06 R= 3.31D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 8.4853D-01 2.8489D-01 Trust test= 3.31D+00 RLast= 9.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00167 0.00349 0.00359 0.00446 Eigenvalues --- 0.00734 0.01101 0.01446 0.04086 0.04794 Eigenvalues --- 0.05571 0.05595 0.05659 0.05728 0.05781 Eigenvalues --- 0.06080 0.07063 0.07267 0.07871 0.09656 Eigenvalues --- 0.13231 0.15688 0.15944 0.15978 0.15997 Eigenvalues --- 0.16000 0.16005 0.16045 0.16050 0.16175 Eigenvalues --- 0.16308 0.16518 0.17272 0.18475 0.22040 Eigenvalues --- 0.23456 0.27963 0.28593 0.29711 0.30807 Eigenvalues --- 0.32956 0.33124 0.33371 0.33663 0.33956 Eigenvalues --- 0.34121 0.34136 0.34205 0.34254 0.34291 Eigenvalues --- 0.34350 0.34463 0.34850 0.35744 0.39739 Eigenvalues --- 0.46041 0.56910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.16612131D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45924 -1.98574 -0.68555 1.26933 -0.05727 Iteration 1 RMS(Cart)= 0.01000149 RMS(Int)= 0.00012387 Iteration 2 RMS(Cart)= 0.00012767 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00004 0.00019 -0.00008 0.00011 2.05964 R2 2.05764 0.00005 0.00014 -0.00005 0.00009 2.05773 R3 2.05807 0.00006 0.00025 -0.00008 0.00017 2.05824 R4 2.87556 -0.00005 -0.00010 0.00004 -0.00006 2.87550 R5 2.92258 -0.00001 0.00007 -0.00012 -0.00005 2.92253 R6 2.87573 0.00001 0.00041 -0.00030 0.00011 2.87584 R7 2.71608 0.00011 0.00028 -0.00001 0.00027 2.71636 R8 2.06939 0.00005 0.00047 -0.00016 0.00031 2.06970 R9 2.06424 0.00006 0.00012 -0.00004 0.00008 2.06431 R10 2.80934 -0.00002 0.00017 -0.00021 -0.00003 2.80931 R11 2.04389 0.00003 0.00011 -0.00008 0.00002 2.04392 R12 2.80535 0.00007 0.00026 -0.00012 0.00014 2.80549 R13 2.07484 0.00001 -0.00015 -0.00023 -0.00038 2.07447 R14 2.06925 0.00004 0.00077 0.00001 0.00078 2.07003 R15 2.05742 0.00007 0.00006 -0.00007 -0.00002 2.05740 R16 2.05971 0.00002 0.00018 -0.00012 0.00006 2.05977 R17 2.05665 0.00006 0.00018 -0.00003 0.00016 2.05681 R18 2.05874 0.00005 0.00025 -0.00010 0.00015 2.05889 R19 2.69389 -0.00012 -0.00063 0.00027 -0.00036 2.69353 R20 1.81682 0.00022 0.00051 -0.00016 0.00036 1.81718 A1 1.89705 -0.00001 0.00016 -0.00006 0.00010 1.89715 A2 1.89691 -0.00001 -0.00016 0.00000 -0.00016 1.89675 A3 1.93313 0.00006 0.00025 0.00010 0.00036 1.93349 A4 1.89584 0.00001 -0.00014 -0.00008 -0.00022 1.89562 A5 1.91433 0.00000 0.00027 0.00006 0.00033 1.91466 A6 1.92590 -0.00005 -0.00039 -0.00002 -0.00042 1.92549 A7 1.94287 -0.00004 0.00022 0.00018 0.00040 1.94328 A8 1.94056 0.00003 0.00020 0.00020 0.00040 1.94095 A9 1.78030 0.00002 -0.00016 0.00012 -0.00004 1.78025 A10 1.95387 0.00003 -0.00046 0.00039 -0.00006 1.95381 A11 1.91174 -0.00002 0.00012 -0.00038 -0.00026 1.91148 A12 1.92707 -0.00003 0.00011 -0.00057 -0.00046 1.92661 A13 1.86148 -0.00006 -0.00012 -0.00032 -0.00044 1.86103 A14 1.87653 0.00001 0.00034 0.00015 0.00050 1.87703 A15 2.00350 0.00005 0.00028 0.00018 0.00046 2.00396 A16 1.87848 0.00002 -0.00003 0.00002 -0.00001 1.87847 A17 1.92849 -0.00001 -0.00012 -0.00013 -0.00025 1.92824 A18 1.91060 -0.00002 -0.00035 0.00009 -0.00026 1.91034 A19 2.07519 -0.00006 0.00003 -0.00001 -0.00003 2.07516 A20 2.12305 0.00006 -0.00052 0.00022 -0.00035 2.12269 A21 2.08392 0.00000 0.00108 -0.00008 0.00095 2.08487 A22 1.94445 0.00002 -0.00009 -0.00015 -0.00024 1.94421 A23 1.94621 0.00004 0.00014 0.00031 0.00046 1.94666 A24 1.95703 -0.00002 0.00018 -0.00010 0.00008 1.95711 A25 1.84813 -0.00001 -0.00059 -0.00006 -0.00066 1.84747 A26 1.87584 -0.00002 0.00104 0.00018 0.00122 1.87706 A27 1.88716 -0.00002 -0.00070 -0.00019 -0.00089 1.88626 A28 1.91755 0.00005 0.00025 0.00000 0.00025 1.91780 A29 1.93718 -0.00006 -0.00051 0.00012 -0.00038 1.93680 A30 1.92089 -0.00002 0.00011 -0.00013 -0.00001 1.92087 A31 1.89514 0.00003 0.00019 0.00008 0.00027 1.89541 A32 1.89693 -0.00002 0.00000 -0.00011 -0.00011 1.89682 A33 1.89542 0.00002 -0.00004 0.00004 0.00000 1.89542 A34 1.92136 -0.00014 0.00003 -0.00022 -0.00019 1.92118 A35 1.76745 -0.00005 0.00011 0.00007 0.00018 1.76764 D1 0.98259 -0.00003 -0.00314 -0.00100 -0.00414 0.97845 D2 -3.10914 0.00002 -0.00342 -0.00020 -0.00361 -3.11276 D3 -1.05490 0.00000 -0.00329 -0.00070 -0.00399 -1.05889 D4 -1.11137 -0.00004 -0.00368 -0.00102 -0.00470 -1.11607 D5 1.08009 0.00000 -0.00396 -0.00022 -0.00418 1.07591 D6 3.13433 -0.00002 -0.00382 -0.00073 -0.00455 3.12978 D7 3.08389 -0.00003 -0.00343 -0.00095 -0.00438 3.07951 D8 -1.00784 0.00001 -0.00371 -0.00014 -0.00385 -1.01169 D9 1.04641 0.00000 -0.00358 -0.00065 -0.00423 1.04218 D10 -1.01956 0.00002 -0.00149 0.00108 -0.00041 -1.01997 D11 -3.03033 0.00001 -0.00157 0.00115 -0.00042 -3.03075 D12 1.12253 -0.00001 -0.00156 0.00080 -0.00076 1.12177 D13 3.07959 -0.00003 -0.00158 0.00038 -0.00120 3.07839 D14 1.06882 -0.00003 -0.00166 0.00045 -0.00121 1.06761 D15 -1.06150 -0.00005 -0.00165 0.00010 -0.00155 -1.06305 D16 0.93600 0.00001 -0.00150 0.00111 -0.00039 0.93561 D17 -1.07477 0.00001 -0.00157 0.00117 -0.00040 -1.07517 D18 3.07810 -0.00001 -0.00156 0.00082 -0.00074 3.07736 D19 -1.07049 0.00001 -0.00217 0.00052 -0.00165 -1.07214 D20 3.11646 -0.00002 -0.00225 0.00035 -0.00190 3.11456 D21 1.01768 0.00001 -0.00194 0.00030 -0.00164 1.01604 D22 1.11482 0.00001 -0.00207 0.00121 -0.00086 1.11397 D23 -0.98142 -0.00001 -0.00215 0.00104 -0.00111 -0.98253 D24 -3.08019 0.00001 -0.00184 0.00099 -0.00085 -3.08105 D25 -3.03349 -0.00002 -0.00215 0.00059 -0.00156 -3.03505 D26 1.15345 -0.00004 -0.00223 0.00042 -0.00181 1.15164 D27 -0.94533 -0.00001 -0.00192 0.00037 -0.00155 -0.94688 D28 -3.08290 -0.00004 -0.00122 0.00044 -0.00078 -3.08368 D29 1.14041 0.00000 -0.00144 0.00033 -0.00111 1.13930 D30 -1.01901 0.00000 -0.00102 0.00048 -0.00055 -1.01956 D31 -1.37266 0.00006 0.01650 0.00179 0.01829 -1.35438 D32 1.81796 0.00001 0.00356 -0.00135 0.00222 1.82018 D33 0.73294 0.00001 0.01644 0.00140 0.01784 0.75079 D34 -2.35962 -0.00004 0.00351 -0.00174 0.00178 -2.35785 D35 2.79877 0.00002 0.01612 0.00140 0.01752 2.81629 D36 -0.29379 -0.00003 0.00319 -0.00174 0.00145 -0.29234 D37 1.19566 0.00004 -0.02372 -0.00511 -0.02883 1.16683 D38 -0.86511 0.00001 -0.02301 -0.00514 -0.02815 -0.89326 D39 -2.98423 0.00001 -0.02233 -0.00505 -0.02738 -3.01161 D40 -1.89666 -0.00001 -0.03668 -0.00827 -0.04495 -1.94162 D41 2.32575 -0.00004 -0.03597 -0.00830 -0.04427 2.28147 D42 0.20663 -0.00004 -0.03529 -0.00821 -0.04350 0.16313 D43 -1.91440 -0.00002 0.00170 -0.00341 -0.00172 -1.91611 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.047044 0.001800 NO RMS Displacement 0.010000 0.001200 NO Predicted change in Energy=-7.635395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.858211 2.029652 -1.326558 2 6 0 -0.683195 1.869544 -0.262766 3 1 0 0.235208 2.381235 0.020812 4 1 0 -1.510458 2.304869 0.296186 5 6 0 -0.559710 0.384797 0.046582 6 6 0 0.551765 -0.276291 -0.801572 7 1 0 0.286234 -0.109609 -1.850981 8 1 0 0.511013 -1.352178 -0.616875 9 6 0 1.925444 0.221496 -0.527230 10 1 0 2.227563 1.175250 -0.938232 11 6 0 2.899802 -0.576124 0.259203 12 1 0 3.194218 -1.488725 -0.275171 13 1 0 2.470897 -0.911205 1.209828 14 1 0 3.807599 -0.015946 0.477002 15 6 0 -0.355494 0.147860 1.535917 16 1 0 0.568601 0.623953 1.863715 17 1 0 -0.294896 -0.916278 1.756344 18 1 0 -1.185748 0.572683 2.099167 19 8 0 -1.841995 -0.114690 -0.368717 20 8 0 -1.942048 -1.506705 -0.079024 21 1 0 -1.916942 -1.884989 -0.962744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089916 0.000000 3 H 1.770475 1.088903 0.000000 4 H 1.770442 1.089174 1.768902 0.000000 5 C 2.163369 1.521650 2.149029 2.157059 0.000000 6 C 2.753364 2.533780 2.799816 3.481411 1.546538 7 H 2.482179 2.716480 3.116170 3.697043 2.135604 8 H 3.716881 3.454131 3.797511 4.277151 2.145625 9 C 3.414248 3.096935 2.796734 4.101693 2.555762 10 H 3.225337 3.067704 2.518658 4.095439 3.059994 11 C 4.840183 4.369395 3.987839 5.268005 3.596776 12 H 5.468690 5.129567 4.880567 6.070567 4.207800 13 H 5.115159 4.455266 4.153580 5.198948 3.495331 14 H 5.404358 4.926415 4.326264 5.805223 4.406727 15 C 3.462315 2.511343 2.762687 2.742911 1.521828 16 H 3.766912 2.764129 2.568167 3.099212 2.152267 17 H 4.301175 3.462424 3.763864 3.739711 2.164765 18 H 3.737061 2.741010 3.099925 2.521239 2.154142 19 O 2.546271 2.300266 3.270497 2.531063 1.437433 20 O 3.903443 3.607981 4.457185 3.854238 2.346149 21 H 4.071570 4.013554 4.878504 4.393750 2.830679 6 7 8 9 10 6 C 0.000000 7 H 1.095239 0.000000 8 H 1.092386 1.765650 0.000000 9 C 1.486624 2.132828 2.117806 0.000000 10 H 2.221248 2.500546 3.072085 1.081594 0.000000 11 C 2.593920 3.391349 2.660091 1.484603 2.225549 12 H 2.954598 3.583505 2.708319 2.144336 2.910471 13 H 2.851651 3.844979 2.715225 2.144272 3.004442 14 H 3.507561 4.222356 3.721499 2.146478 2.432766 15 C 2.543006 3.456759 2.763235 3.076472 3.721441 16 H 2.813268 3.796947 3.172025 2.778419 3.302573 17 H 2.769360 3.741820 2.543948 3.382181 4.242408 18 H 3.486258 4.270353 3.736439 4.086662 4.608640 19 O 2.437943 2.593548 2.670133 3.785729 4.306924 20 O 2.873169 3.171269 2.516083 4.259703 5.031578 21 H 2.951000 2.965623 2.509677 4.403508 5.151949 11 12 13 14 15 11 C 0.000000 12 H 1.097761 0.000000 13 H 1.095412 1.749842 0.000000 14 H 1.088729 1.763825 1.767851 0.000000 15 C 3.570868 4.308005 3.035859 4.298776 0.000000 16 H 3.073945 3.991504 2.530416 3.580998 1.089985 17 H 3.544465 4.077826 2.819276 4.390647 1.088416 18 H 4.625682 5.391751 4.045231 5.283125 1.089516 19 O 4.805397 5.221126 4.661252 5.713397 2.430277 20 O 4.942053 5.140041 4.635714 5.965733 2.804064 21 H 5.138803 5.172401 4.992139 6.191652 3.579651 16 17 18 19 20 16 H 0.000000 17 H 1.769030 0.000000 18 H 1.770821 1.768657 0.000000 19 O 3.367539 2.748079 2.644540 0.000000 20 O 3.823257 2.535801 3.104893 1.425355 0.000000 21 H 4.523448 3.311023 3.993757 1.868808 0.961608 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 -0.851650 2.066608 -1.265069 2 6 0 -0.665789 1.880684 -0.207333 3 1 0 0.261139 2.376531 0.076658 4 1 0 -1.481862 2.311556 0.371176 5 6 0 -0.554050 0.388140 0.066976 6 6 0 0.540458 -0.264739 -0.809141 7 1 0 0.264330 -0.071657 -1.851264 8 1 0 0.490746 -1.344069 -0.648258 9 6 0 1.922352 0.212825 -0.540161 10 1 0 2.229470 1.172550 -0.933164 11 6 0 2.897590 -0.612193 0.216347 12 1 0 3.176229 -1.515377 -0.341951 13 1 0 2.476460 -0.964381 1.164260 14 1 0 3.813640 -0.066277 0.435800 15 6 0 -0.334779 0.115476 1.548035 16 1 0 0.597992 0.574677 1.875361 17 1 0 -0.282612 -0.953939 1.743684 18 1 0 -1.153900 0.535782 2.130640 19 8 0 -1.846239 -0.088852 -0.344050 20 8 0 -1.957282 -1.485993 -0.084617 21 1 0 -1.946500 -1.844393 -0.976874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8734940 1.3196686 1.1706006 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 413.3401798786 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 = 413.3264476682 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000538 -0.000026 -0.000105 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) = -386.795386517 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000006140 0.000015452 -0.000000093 2 6 0.000019909 -0.000077065 -0.000040410 3 1 0.000004281 0.000001642 0.000010473 4 1 -0.000013953 -0.000011287 0.000003442 5 6 0.000115745 0.000039623 0.000091557 6 6 0.000009404 0.000035035 0.000016310 7 1 -0.000016123 0.000023907 0.000007965 8 1 -0.000000807 0.000006537 0.000004563 9 6 -0.000009951 -0.000096811 -0.000097002 10 1 -0.000014390 0.000025162 0.000030963 11 6 -0.000050453 -0.000005815 0.000035738 12 1 0.000011936 0.000019433 0.000005359 13 1 0.000020175 0.000002611 0.000001729 14 1 0.000020970 0.000009605 -0.000004607 15 6 0.000032195 0.000011290 -0.000011704 16 1 -0.000013787 0.000004143 0.000020307 17 1 -0.000017252 0.000000659 -0.000019589 18 1 -0.000003588 0.000012499 -0.000001181 19 8 -0.000125528 -0.000034143 -0.000075888 20 8 0.000021027 -0.000011857 0.000062845 21 1 0.000004048 0.000029380 -0.000040777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125528 RMS 0.000038459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110872 RMS 0.000023471 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.39D-06 DEPred=-7.64D-07 R= 4.45D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 8.4853D-01 2.9107D-01 Trust test= 4.45D+00 RLast= 9.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00155 0.00345 0.00358 0.00439 Eigenvalues --- 0.00702 0.00871 0.01433 0.04035 0.04664 Eigenvalues --- 0.05571 0.05594 0.05631 0.05679 0.05742 Eigenvalues --- 0.06163 0.07063 0.07225 0.07758 0.09669 Eigenvalues --- 0.13157 0.15735 0.15957 0.15977 0.15984 Eigenvalues --- 0.16000 0.16015 0.16025 0.16059 0.16191 Eigenvalues --- 0.16232 0.16491 0.17270 0.17965 0.22081 Eigenvalues --- 0.22999 0.27885 0.28239 0.29603 0.30835 Eigenvalues --- 0.32896 0.33058 0.33376 0.33673 0.33904 Eigenvalues --- 0.34106 0.34142 0.34201 0.34250 0.34271 Eigenvalues --- 0.34350 0.34495 0.34957 0.37297 0.37787 Eigenvalues --- 0.45844 0.55342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.40785468D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46486 -0.08112 -1.44020 2.11117 -1.05472 Iteration 1 RMS(Cart)= 0.00436339 RMS(Int)= 0.00002349 Iteration 2 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 0.00000 0.00005 -0.00004 0.00001 2.05965 R2 2.05773 0.00001 0.00005 -0.00003 0.00003 2.05776 R3 2.05824 0.00001 0.00011 -0.00006 0.00005 2.05829 R4 2.87550 -0.00007 -0.00019 -0.00001 -0.00020 2.87530 R5 2.92253 -0.00003 0.00007 -0.00017 -0.00011 2.92242 R6 2.87584 -0.00002 0.00002 -0.00008 -0.00006 2.87578 R7 2.71636 0.00011 0.00029 0.00020 0.00049 2.71684 R8 2.06970 0.00000 0.00013 -0.00006 0.00007 2.06977 R9 2.06431 -0.00001 0.00005 -0.00009 -0.00004 2.06427 R10 2.80931 -0.00004 -0.00009 -0.00006 -0.00016 2.80915 R11 2.04392 0.00001 0.00003 -0.00002 0.00001 2.04393 R12 2.80549 0.00001 0.00005 -0.00001 0.00004 2.80554 R13 2.07447 -0.00002 -0.00014 -0.00009 -0.00023 2.07424 R14 2.07003 -0.00001 0.00029 -0.00003 0.00025 2.07028 R15 2.05740 0.00002 0.00005 -0.00002 0.00003 2.05742 R16 2.05977 0.00000 0.00001 -0.00001 0.00000 2.05977 R17 2.05681 -0.00001 0.00004 -0.00004 0.00000 2.05681 R18 2.05889 0.00001 0.00011 -0.00008 0.00004 2.05892 R19 2.69353 -0.00001 -0.00016 0.00012 -0.00004 2.69349 R20 1.81718 0.00003 0.00019 -0.00011 0.00008 1.81726 A1 1.89715 -0.00001 0.00005 -0.00004 0.00001 1.89716 A2 1.89675 0.00000 -0.00008 0.00003 -0.00005 1.89670 A3 1.93349 0.00003 0.00025 0.00006 0.00032 1.93381 A4 1.89562 0.00001 -0.00008 -0.00003 -0.00011 1.89551 A5 1.91466 -0.00001 0.00009 0.00004 0.00013 1.91479 A6 1.92549 -0.00003 -0.00023 -0.00007 -0.00030 1.92518 A7 1.94328 -0.00003 0.00013 -0.00019 -0.00006 1.94321 A8 1.94095 0.00000 0.00015 -0.00006 0.00009 1.94104 A9 1.78025 0.00001 -0.00014 0.00003 -0.00011 1.78015 A10 1.95381 0.00004 0.00029 0.00004 0.00033 1.95414 A11 1.91148 -0.00002 -0.00027 0.00008 -0.00020 1.91128 A12 1.92661 0.00000 -0.00020 0.00009 -0.00010 1.92651 A13 1.86103 -0.00003 -0.00031 -0.00020 -0.00050 1.86053 A14 1.87703 0.00000 0.00024 -0.00002 0.00021 1.87724 A15 2.00396 0.00002 0.00021 0.00006 0.00027 2.00424 A16 1.87847 0.00001 0.00006 0.00003 0.00009 1.87856 A17 1.92824 0.00000 -0.00016 0.00003 -0.00014 1.92811 A18 1.91034 0.00000 -0.00004 0.00009 0.00005 1.91039 A19 2.07516 -0.00004 -0.00008 -0.00005 -0.00016 2.07500 A20 2.12269 0.00007 0.00004 0.00023 0.00025 2.12294 A21 2.08487 -0.00003 0.00033 -0.00016 0.00014 2.08501 A22 1.94421 0.00000 -0.00004 -0.00006 -0.00010 1.94411 A23 1.94666 0.00003 0.00028 0.00017 0.00045 1.94711 A24 1.95711 -0.00001 -0.00006 -0.00005 -0.00011 1.95700 A25 1.84747 0.00000 -0.00018 0.00001 -0.00017 1.84729 A26 1.87706 -0.00001 0.00033 0.00000 0.00032 1.87738 A27 1.88626 -0.00001 -0.00035 -0.00006 -0.00040 1.88586 A28 1.91780 0.00004 0.00022 0.00016 0.00038 1.91818 A29 1.93680 -0.00003 -0.00033 0.00008 -0.00025 1.93655 A30 1.92087 -0.00001 0.00003 -0.00018 -0.00015 1.92072 A31 1.89541 0.00001 0.00021 -0.00002 0.00019 1.89560 A32 1.89682 -0.00001 -0.00012 -0.00007 -0.00019 1.89663 A33 1.89542 0.00001 0.00000 0.00002 0.00002 1.89544 A34 1.92118 -0.00006 -0.00019 0.00005 -0.00014 1.92104 A35 1.76764 -0.00008 -0.00011 -0.00025 -0.00035 1.76729 D1 0.97845 -0.00002 -0.00298 -0.00013 -0.00311 0.97534 D2 -3.11276 0.00001 -0.00240 -0.00026 -0.00265 -3.11541 D3 -1.05889 0.00001 -0.00264 -0.00015 -0.00280 -1.06169 D4 -1.11607 -0.00003 -0.00326 -0.00015 -0.00340 -1.11947 D5 1.07591 0.00000 -0.00268 -0.00028 -0.00295 1.07296 D6 3.12978 0.00000 -0.00292 -0.00017 -0.00309 3.12669 D7 3.07951 -0.00002 -0.00307 -0.00009 -0.00316 3.07636 D8 -1.01169 0.00001 -0.00248 -0.00022 -0.00270 -1.01440 D9 1.04218 0.00001 -0.00273 -0.00012 -0.00284 1.03933 D10 -1.01997 0.00000 -0.00064 0.00000 -0.00064 -1.02061 D11 -3.03075 0.00001 -0.00067 0.00007 -0.00059 -3.03134 D12 1.12177 -0.00001 -0.00094 -0.00007 -0.00100 1.12077 D13 3.07839 0.00000 -0.00114 0.00019 -0.00096 3.07743 D14 1.06761 0.00000 -0.00117 0.00026 -0.00091 1.06670 D15 -1.06305 -0.00001 -0.00144 0.00012 -0.00132 -1.06437 D16 0.93561 -0.00001 -0.00089 -0.00002 -0.00091 0.93470 D17 -1.07517 -0.00001 -0.00092 0.00006 -0.00087 -1.07603 D18 3.07736 -0.00002 -0.00119 -0.00008 -0.00128 3.07608 D19 -1.07214 0.00001 -0.00113 0.00036 -0.00077 -1.07290 D20 3.11456 -0.00001 -0.00132 0.00023 -0.00109 3.11346 D21 1.01604 0.00001 -0.00113 0.00027 -0.00086 1.01518 D22 1.11397 0.00000 -0.00063 0.00010 -0.00053 1.11344 D23 -0.98253 -0.00001 -0.00083 -0.00003 -0.00086 -0.98338 D24 -3.08105 0.00000 -0.00063 0.00001 -0.00062 -3.08167 D25 -3.03505 0.00000 -0.00093 0.00030 -0.00063 -3.03568 D26 1.15164 -0.00001 -0.00112 0.00017 -0.00095 1.15069 D27 -0.94688 0.00000 -0.00093 0.00021 -0.00072 -0.94760 D28 -3.08368 -0.00002 -0.00153 0.00038 -0.00116 -3.08484 D29 1.13930 0.00001 -0.00149 0.00054 -0.00095 1.13835 D30 -1.01956 -0.00002 -0.00153 0.00037 -0.00116 -1.02072 D31 -1.35438 0.00002 0.00768 0.00038 0.00806 -1.34632 D32 1.82018 0.00000 -0.00075 -0.00042 -0.00118 1.81900 D33 0.75079 0.00000 0.00730 0.00019 0.00749 0.75828 D34 -2.35785 -0.00003 -0.00113 -0.00061 -0.00174 -2.35959 D35 2.81629 0.00001 0.00725 0.00030 0.00755 2.82384 D36 -0.29234 -0.00001 -0.00118 -0.00050 -0.00168 -0.29402 D37 1.16683 0.00002 -0.00871 -0.00164 -0.01035 1.15649 D38 -0.89326 0.00001 -0.00864 -0.00171 -0.01035 -0.90361 D39 -3.01161 0.00000 -0.00836 -0.00172 -0.01008 -3.02168 D40 -1.94162 0.00000 -0.01718 -0.00245 -0.01963 -1.96124 D41 2.28147 -0.00002 -0.01711 -0.00252 -0.01963 2.26184 D42 0.16313 -0.00002 -0.01683 -0.00253 -0.01936 0.14377 D43 -1.91611 0.00000 -0.00060 0.00089 0.00029 -1.91582 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.021019 0.001800 NO RMS Displacement 0.004362 0.001200 NO Predicted change in Energy=-5.104878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.854398 2.029877 -1.326561 2 6 0 -0.682403 1.869062 -0.262378 3 1 0 0.234887 2.381061 0.024287 4 1 0 -1.511509 2.303658 0.294459 5 6 0 -0.559426 0.384331 0.046731 6 6 0 0.551663 -0.276941 -0.801681 7 1 0 0.285215 -0.110285 -1.850901 8 1 0 0.511169 -1.352793 -0.616847 9 6 0 1.925460 0.221025 -0.528712 10 1 0 2.224553 1.178065 -0.934272 11 6 0 2.900240 -0.575209 0.258645 12 1 0 3.186348 -1.493800 -0.269695 13 1 0 2.475671 -0.900082 1.214898 14 1 0 3.812230 -0.017990 0.466349 15 6 0 -0.355719 0.146957 1.536035 16 1 0 0.568744 0.621908 1.864453 17 1 0 -0.296624 -0.917342 1.756089 18 1 0 -1.185669 0.572694 2.099079 19 8 0 -1.842067 -0.114650 -0.368969 20 8 0 -1.941961 -1.506992 -0.080897 21 1 0 -1.916757 -1.883955 -0.965225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089921 0.000000 3 H 1.770498 1.088917 0.000000 4 H 1.770439 1.089200 1.768864 0.000000 5 C 2.163507 1.521545 2.149038 2.156768 0.000000 6 C 2.752074 2.533593 2.801347 3.481047 1.546480 7 H 2.480714 2.716156 3.118600 3.695660 2.135198 8 H 3.716305 3.454072 3.798559 4.276837 2.145719 9 C 3.411175 3.096435 2.798142 4.102161 2.555868 10 H 3.218604 3.062566 2.514916 4.090830 3.056618 11 C 4.837009 4.368209 3.987300 5.268081 3.596513 12 H 5.464512 5.126024 4.879764 6.067026 4.202180 13 H 5.112047 4.452408 4.147839 5.196995 3.496590 14 H 5.402379 4.928867 4.329924 5.810489 4.410137 15 C 3.462444 2.511306 2.761415 2.743851 1.521798 16 H 3.766998 2.764810 2.567545 3.101712 2.152515 17 H 4.301156 3.462236 3.763124 3.739939 2.164560 18 H 3.737396 2.740498 3.097246 2.521718 2.154018 19 O 2.547836 2.300282 3.270621 2.529352 1.437692 20 O 3.904345 3.607931 4.457206 3.853211 2.346230 21 H 4.071517 4.012824 4.878428 4.391711 2.830464 6 7 8 9 10 6 C 0.000000 7 H 1.095277 0.000000 8 H 1.092365 1.765721 0.000000 9 C 1.486540 2.132687 2.117756 0.000000 10 H 2.221077 2.502216 3.072732 1.081601 0.000000 11 C 2.594045 3.391857 2.660598 1.484626 2.225662 12 H 2.950478 3.582024 2.701292 2.144191 2.916432 13 H 2.855994 3.849805 2.723877 2.144712 3.000115 14 H 3.508027 4.221138 3.721830 2.146434 2.431668 15 C 2.543216 3.456632 2.763267 3.077733 3.717983 16 H 2.813626 3.797414 3.171688 2.780040 3.299071 17 H 2.769819 3.741692 2.544204 3.384354 4.240885 18 H 3.486346 4.269930 3.736712 4.087552 4.604053 19 O 2.437934 2.592580 2.670610 3.785823 4.304425 20 O 2.872406 3.169230 2.515724 4.259522 5.029674 21 H 2.949972 2.962939 2.509647 4.402740 5.150473 11 12 13 14 15 11 C 0.000000 12 H 1.097639 0.000000 13 H 1.095546 1.749736 0.000000 14 H 1.088742 1.763946 1.767711 0.000000 15 C 3.571346 4.301044 3.035817 4.306185 0.000000 16 H 3.073691 3.985305 2.524826 3.589479 1.089986 17 H 3.546736 4.070282 2.824678 4.399425 1.088415 18 H 4.625963 5.384795 4.044287 5.290908 1.089536 19 O 4.805776 5.215061 4.665661 5.716483 2.430372 20 O 4.942714 5.131800 4.643587 5.968863 2.804672 21 H 5.139468 5.165042 5.001436 6.192942 3.580188 16 17 18 19 20 16 H 0.000000 17 H 1.769151 0.000000 18 H 1.770717 1.768685 0.000000 19 O 3.367893 2.747468 2.644723 0.000000 20 O 3.823643 2.535615 3.106343 1.425335 0.000000 21 H 4.523731 3.311303 3.994943 1.868566 0.961650 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 -0.847296 2.065826 -1.267055 2 6 0 -0.664405 1.880372 -0.208714 3 1 0 0.261668 2.376453 0.077702 4 1 0 -1.482124 2.311555 0.367285 5 6 0 -0.553704 0.388131 0.067076 6 6 0 0.540065 -0.266346 -0.808670 7 1 0 0.262973 -0.074385 -1.850784 8 1 0 0.490227 -1.345440 -0.646398 9 6 0 1.922273 0.211218 -0.541774 10 1 0 2.226780 1.173572 -0.930375 11 6 0 2.897738 -0.611929 0.216522 12 1 0 3.167674 -1.521893 -0.334758 13 1 0 2.481099 -0.952824 1.170683 14 1 0 3.818059 -0.068888 0.425032 15 6 0 -0.334875 0.116667 1.548389 16 1 0 0.598468 0.574737 1.875666 17 1 0 -0.284595 -0.952678 1.744912 18 1 0 -1.153461 0.538868 2.130414 19 8 0 -1.846475 -0.088333 -0.343633 20 8 0 -1.957876 -1.485425 -0.084201 21 1 0 -1.947228 -1.843528 -0.976625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8737735 1.3195403 1.1706797 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 413.3418667823 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 = 413.3281317869 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 -0.000045 0.000170 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) = -386.795387206 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000003141 0.000001027 0.000005797 2 6 -0.000008471 -0.000002096 -0.000004379 3 1 -0.000006134 -0.000002958 0.000000358 4 1 0.000001469 0.000000106 -0.000002284 5 6 0.000045818 0.000010300 0.000021010 6 6 0.000003747 0.000005004 -0.000009182 7 1 0.000003197 0.000001041 0.000004333 8 1 0.000002940 0.000004239 -0.000003046 9 6 -0.000015762 -0.000029644 -0.000003087 10 1 0.000002184 -0.000000059 0.000003734 11 6 -0.000004473 0.000004918 0.000009525 12 1 0.000000478 0.000005551 0.000002637 13 1 0.000006643 0.000002253 -0.000006510 14 1 -0.000004586 -0.000000132 -0.000004757 15 6 -0.000015537 -0.000001240 -0.000011773 16 1 -0.000010149 -0.000002297 -0.000003021 17 1 -0.000001088 0.000004762 -0.000002162 18 1 0.000001872 0.000000796 0.000001448 19 8 -0.000008454 0.000017598 -0.000000167 20 8 0.000004920 -0.000022450 -0.000015309 21 1 -0.000001754 0.000003283 0.000016835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045818 RMS 0.000010133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023009 RMS 0.000006335 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.89D-07 DEPred=-5.10D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00166 0.00332 0.00356 0.00414 Eigenvalues --- 0.00662 0.00803 0.01434 0.03996 0.04585 Eigenvalues --- 0.05574 0.05590 0.05611 0.05675 0.05741 Eigenvalues --- 0.06184 0.07029 0.07175 0.07778 0.09664 Eigenvalues --- 0.13112 0.15776 0.15815 0.15961 0.15980 Eigenvalues --- 0.16001 0.16007 0.16031 0.16060 0.16165 Eigenvalues --- 0.16202 0.16518 0.17233 0.17487 0.21593 Eigenvalues --- 0.22672 0.27787 0.28119 0.29797 0.30792 Eigenvalues --- 0.32846 0.33046 0.33385 0.33680 0.33854 Eigenvalues --- 0.34117 0.34149 0.34205 0.34255 0.34281 Eigenvalues --- 0.34360 0.34504 0.34948 0.36043 0.39253 Eigenvalues --- 0.45848 0.57804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.04744217D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16412 -0.05388 -0.33234 0.45163 -0.22954 Iteration 1 RMS(Cart)= 0.00139273 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00001 -0.00001 -0.00001 -0.00002 2.05964 R2 2.05776 -0.00001 -0.00001 -0.00001 -0.00001 2.05774 R3 2.05829 0.00000 -0.00001 0.00001 0.00000 2.05829 R4 2.87530 0.00000 0.00000 -0.00002 -0.00002 2.87529 R5 2.92242 0.00000 -0.00005 0.00005 0.00000 2.92243 R6 2.87578 -0.00002 -0.00004 -0.00002 -0.00006 2.87572 R7 2.71684 0.00000 0.00004 0.00001 0.00006 2.71690 R8 2.06977 0.00000 -0.00001 0.00001 0.00000 2.06977 R9 2.06427 0.00000 -0.00002 0.00000 -0.00001 2.06426 R10 2.80915 -0.00002 -0.00004 -0.00004 -0.00008 2.80908 R11 2.04393 0.00000 -0.00001 0.00001 0.00000 2.04393 R12 2.80554 -0.00001 -0.00001 -0.00001 -0.00002 2.80551 R13 2.07424 -0.00001 -0.00007 0.00001 -0.00006 2.07417 R14 2.07028 -0.00001 0.00006 0.00000 0.00006 2.07034 R15 2.05742 0.00000 -0.00002 -0.00001 -0.00003 2.05739 R16 2.05977 -0.00001 -0.00001 -0.00001 -0.00002 2.05975 R17 2.05681 -0.00001 0.00000 -0.00001 -0.00001 2.05679 R18 2.05892 0.00000 -0.00002 0.00002 0.00001 2.05893 R19 2.69349 0.00002 0.00003 0.00003 0.00006 2.69355 R20 1.81726 -0.00002 -0.00002 -0.00001 -0.00002 1.81723 A1 1.89716 0.00000 -0.00001 0.00000 0.00000 1.89715 A2 1.89670 0.00000 0.00000 0.00001 0.00000 1.89671 A3 1.93381 0.00000 0.00004 -0.00001 0.00003 1.93384 A4 1.89551 0.00000 -0.00003 0.00000 -0.00003 1.89548 A5 1.91479 0.00000 0.00004 -0.00003 0.00000 1.91479 A6 1.92518 0.00000 -0.00004 0.00003 0.00000 1.92518 A7 1.94321 0.00000 0.00002 0.00006 0.00008 1.94329 A8 1.94104 0.00000 0.00003 -0.00003 0.00000 1.94104 A9 1.78015 0.00000 0.00001 -0.00008 -0.00007 1.78008 A10 1.95414 0.00001 0.00005 0.00011 0.00016 1.95430 A11 1.91128 0.00000 -0.00004 -0.00003 -0.00007 1.91121 A12 1.92651 -0.00001 -0.00007 -0.00005 -0.00012 1.92639 A13 1.86053 0.00000 -0.00009 0.00006 -0.00003 1.86050 A14 1.87724 0.00000 0.00004 -0.00001 0.00003 1.87728 A15 2.00424 0.00001 0.00007 0.00001 0.00008 2.00432 A16 1.87856 0.00000 0.00000 -0.00001 -0.00001 1.87856 A17 1.92811 0.00000 -0.00003 -0.00002 -0.00005 1.92806 A18 1.91039 0.00000 0.00000 -0.00003 -0.00003 1.91036 A19 2.07500 -0.00001 -0.00002 -0.00001 -0.00003 2.07497 A20 2.12294 0.00002 0.00001 0.00006 0.00007 2.12301 A21 2.08501 -0.00001 0.00003 -0.00004 -0.00001 2.08500 A22 1.94411 0.00000 -0.00005 0.00000 -0.00006 1.94405 A23 1.94711 0.00001 0.00010 0.00003 0.00013 1.94724 A24 1.95700 -0.00001 -0.00001 -0.00005 -0.00006 1.95695 A25 1.84729 0.00000 -0.00007 -0.00001 -0.00007 1.84722 A26 1.87738 0.00000 0.00014 0.00001 0.00015 1.87753 A27 1.88586 0.00000 -0.00010 0.00001 -0.00009 1.88577 A28 1.91818 0.00000 0.00004 -0.00002 0.00001 1.91819 A29 1.93655 0.00000 0.00001 -0.00001 0.00000 1.93655 A30 1.92072 0.00000 -0.00004 0.00005 0.00001 1.92072 A31 1.89560 0.00000 0.00002 -0.00001 0.00001 1.89561 A32 1.89663 0.00000 -0.00003 -0.00001 -0.00004 1.89659 A33 1.89544 0.00000 0.00001 0.00000 0.00001 1.89545 A34 1.92104 -0.00001 -0.00003 -0.00004 -0.00006 1.92098 A35 1.76729 0.00001 -0.00002 0.00003 0.00001 1.76729 D1 0.97534 -0.00001 -0.00035 -0.00014 -0.00049 0.97485 D2 -3.11541 0.00001 -0.00025 0.00002 -0.00022 -3.11564 D3 -1.06169 0.00000 -0.00031 -0.00009 -0.00040 -1.06209 D4 -1.11947 -0.00001 -0.00039 -0.00012 -0.00051 -1.11998 D5 1.07296 0.00001 -0.00029 0.00005 -0.00024 1.07272 D6 3.12669 0.00000 -0.00035 -0.00006 -0.00042 3.12627 D7 3.07636 -0.00001 -0.00035 -0.00012 -0.00047 3.07589 D8 -1.01440 0.00001 -0.00025 0.00005 -0.00020 -1.01460 D9 1.03933 0.00000 -0.00032 -0.00006 -0.00038 1.03895 D10 -1.02061 0.00000 0.00015 0.00005 0.00020 -1.02041 D11 -3.03134 0.00000 0.00017 0.00003 0.00021 -3.03114 D12 1.12077 0.00000 0.00010 0.00007 0.00017 1.12094 D13 3.07743 0.00000 0.00006 -0.00004 0.00002 3.07745 D14 1.06670 0.00000 0.00008 -0.00006 0.00003 1.06673 D15 -1.06437 0.00000 0.00000 -0.00002 -0.00002 -1.06439 D16 0.93470 0.00000 0.00015 -0.00004 0.00012 0.93482 D17 -1.07603 0.00000 0.00018 -0.00005 0.00012 -1.07591 D18 3.07608 0.00000 0.00010 -0.00001 0.00008 3.07617 D19 -1.07290 0.00000 0.00008 -0.00002 0.00006 -1.07284 D20 3.11346 0.00000 0.00002 0.00001 0.00004 3.11350 D21 1.01518 0.00000 0.00003 -0.00002 0.00002 1.01520 D22 1.11344 0.00000 0.00016 0.00012 0.00028 1.11372 D23 -0.98338 0.00000 0.00011 0.00015 0.00026 -0.98312 D24 -3.08167 0.00000 0.00012 0.00012 0.00024 -3.08142 D25 -3.03568 0.00000 0.00009 0.00012 0.00021 -3.03547 D26 1.15069 0.00000 0.00003 0.00015 0.00019 1.15087 D27 -0.94760 0.00000 0.00004 0.00013 0.00017 -0.94743 D28 -3.08484 0.00000 0.00008 -0.00006 0.00002 -3.08482 D29 1.13835 0.00000 0.00007 -0.00008 0.00000 1.13834 D30 -1.02072 0.00000 0.00010 -0.00016 -0.00007 -1.02079 D31 -1.34632 0.00000 0.00163 -0.00026 0.00137 -1.34495 D32 1.81900 0.00000 -0.00004 -0.00024 -0.00028 1.81872 D33 0.75828 0.00000 0.00154 -0.00019 0.00135 0.75962 D34 -2.35959 0.00000 -0.00013 -0.00017 -0.00030 -2.35989 D35 2.82384 0.00000 0.00153 -0.00024 0.00129 2.82514 D36 -0.29402 0.00000 -0.00014 -0.00022 -0.00036 -0.29438 D37 1.15649 0.00000 -0.00349 -0.00046 -0.00394 1.15254 D38 -0.90361 0.00000 -0.00343 -0.00047 -0.00390 -0.90751 D39 -3.02168 0.00000 -0.00336 -0.00047 -0.00383 -3.02552 D40 -1.96124 0.00000 -0.00517 -0.00043 -0.00560 -1.96685 D41 2.26184 0.00000 -0.00511 -0.00045 -0.00556 2.25628 D42 0.14377 0.00000 -0.00504 -0.00045 -0.00549 0.13828 D43 -1.91582 0.00000 -0.00036 -0.00016 -0.00051 -1.91634 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006398 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-2.409879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.854098 2.030021 -1.326450 2 6 0 -0.682498 1.869044 -0.262237 3 1 0 0.234538 2.381220 0.024897 4 1 0 -1.511924 2.303349 0.294351 5 6 0 -0.559286 0.384302 0.046681 6 6 0 0.551814 -0.276816 -0.801837 7 1 0 0.285377 -0.109915 -1.851022 8 1 0 0.511313 -1.352705 -0.617263 9 6 0 1.925616 0.221003 -0.528841 10 1 0 2.224299 1.178687 -0.933180 11 6 0 2.900322 -0.575199 0.258617 12 1 0 3.183307 -1.495779 -0.267870 13 1 0 2.477152 -0.896696 1.216664 14 1 0 3.813856 -0.019308 0.462979 15 6 0 -0.355819 0.146757 1.535956 16 1 0 0.568446 0.621883 1.864640 17 1 0 -0.296521 -0.917553 1.755858 18 1 0 -1.185968 0.572232 2.098911 19 8 0 -1.841894 -0.114751 -0.369142 20 8 0 -1.941591 -1.507171 -0.081223 21 1 0 -1.916795 -1.884004 -0.965604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089912 0.000000 3 H 1.770482 1.088910 0.000000 4 H 1.770434 1.089201 1.768841 0.000000 5 C 2.163515 1.521536 2.149026 2.156757 0.000000 6 C 2.751964 2.533655 2.801662 3.481077 1.546482 7 H 2.480505 2.716118 3.118879 3.695505 2.135177 8 H 3.716198 3.454112 3.798837 4.276828 2.145739 9 C 3.411091 3.096671 2.798733 4.102498 2.555902 10 H 3.218067 3.062062 2.514586 4.090361 3.056063 11 C 4.836867 4.368319 3.987661 5.268323 3.596450 12 H 5.463744 5.125086 4.879761 6.065860 4.200077 13 H 5.111783 4.451949 4.146608 5.196506 3.497109 14 H 5.402925 4.930416 4.331970 5.812667 4.411414 15 C 3.462418 2.511273 2.761276 2.743912 1.521765 16 H 3.766901 2.764756 2.567375 3.101786 2.152487 17 H 4.301129 3.462198 3.762998 3.739976 2.164523 18 H 3.737431 2.740479 3.097065 2.521796 2.153996 19 O 2.547985 2.300233 3.270582 2.529093 1.437722 20 O 3.904479 3.607895 4.457172 3.853016 2.346230 21 H 4.071748 4.012927 4.878674 4.391507 2.830683 6 7 8 9 10 6 C 0.000000 7 H 1.095277 0.000000 8 H 1.092358 1.765711 0.000000 9 C 1.486500 2.132617 2.117694 0.000000 10 H 2.221023 2.502468 3.072795 1.081601 0.000000 11 C 2.594048 3.391903 2.660648 1.484614 2.225647 12 H 2.948855 3.581199 2.698535 2.144115 2.918065 13 H 2.857538 3.851441 2.726857 2.144814 2.998830 14 H 3.508131 4.220542 3.721781 2.146370 2.431284 15 C 2.543323 3.456679 2.763450 3.077961 3.717327 16 H 2.813901 3.797605 3.172082 2.780534 3.298436 17 H 2.769842 3.741720 2.544338 3.384384 4.240246 18 H 3.486418 4.269912 3.736810 4.087836 4.603399 19 O 2.437895 2.592542 2.670520 3.785811 4.304073 20 O 2.872303 3.169210 2.515539 4.259370 5.029344 21 H 2.950239 2.963261 2.509847 4.402947 5.150708 11 12 13 14 15 11 C 0.000000 12 H 1.097605 0.000000 13 H 1.095576 1.749685 0.000000 14 H 1.088724 1.764001 1.767662 0.000000 15 C 3.571452 4.298503 3.035863 4.308717 0.000000 16 H 3.074079 3.983666 2.523711 3.592835 1.089974 17 H 3.546653 4.066820 2.825673 4.401543 1.088407 18 H 4.626127 5.382275 4.044077 5.293811 1.089539 19 O 4.805696 5.212498 4.666945 5.717433 2.430268 20 O 4.942488 5.128308 4.645694 5.969510 2.804536 21 H 5.139681 5.162228 5.004382 6.193408 3.580286 16 17 18 19 20 16 H 0.000000 17 H 1.769143 0.000000 18 H 1.770683 1.768689 0.000000 19 O 3.367811 2.747416 2.644517 0.000000 20 O 3.823551 2.535502 3.106102 1.425366 0.000000 21 H 4.523956 3.311446 3.994804 1.868591 0.961638 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 -0.847117 2.065785 -1.267197 2 6 0 -0.664584 1.880357 -0.208798 3 1 0 0.261254 2.376655 0.077973 4 1 0 -1.482608 2.311360 0.366903 5 6 0 -0.553645 0.388155 0.067054 6 6 0 0.540104 -0.266322 -0.808719 7 1 0 0.262988 -0.074299 -1.850816 8 1 0 0.490258 -1.345420 -0.646517 9 6 0 1.922326 0.211138 -0.541932 10 1 0 2.226432 1.174046 -0.929474 11 6 0 2.897744 -0.611848 0.216575 12 1 0 3.164536 -1.523905 -0.332709 13 1 0 2.482594 -0.949254 1.172658 14 1 0 3.819563 -0.070046 0.421568 15 6 0 -0.335006 0.116782 1.548378 16 1 0 0.598158 0.575078 1.875814 17 1 0 -0.284520 -0.952540 1.744931 18 1 0 -1.153772 0.538828 2.130266 19 8 0 -1.846401 -0.088449 -0.343650 20 8 0 -1.957600 -1.485571 -0.084127 21 1 0 -1.947393 -1.843695 -0.976534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8736340 1.3195870 1.1707042 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 413.3429275887 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 = 413.3291925685 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000003 -0.000017 Ang= 0.01 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) = -386.795387229 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.000001241 0.000000745 0.000001138 2 6 0.000001399 0.000002998 -0.000002101 3 1 -0.000000535 0.000000888 -0.000000516 4 1 0.000001977 -0.000002000 -0.000001415 5 6 0.000005871 0.000001085 0.000001058 6 6 -0.000001235 0.000003133 -0.000000064 7 1 -0.000000039 0.000001136 0.000003645 8 1 -0.000001725 0.000002212 -0.000001107 9 6 -0.000004624 -0.000007006 0.000001244 10 1 0.000002163 -0.000000394 0.000001282 11 6 -0.000000462 0.000000112 0.000001580 12 1 0.000000126 0.000003658 0.000001688 13 1 0.000001884 0.000001185 -0.000000712 14 1 0.000000338 0.000000626 0.000001067 15 6 -0.000001078 -0.000001282 -0.000002510 16 1 -0.000001194 -0.000000882 0.000000513 17 1 0.000000384 0.000001087 0.000000664 18 1 0.000001960 -0.000000570 -0.000002689 19 8 -0.000004915 -0.000003674 -0.000002129 20 8 -0.000002472 -0.000006975 -0.000005814 21 1 0.000000937 0.000003917 0.000005178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007006 RMS 0.000002535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010252 RMS 0.000002358 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.29D-08 DEPred=-2.41D-08 R= 9.48D-01 Trust test= 9.48D-01 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00159 0.00313 0.00357 0.00406 Eigenvalues --- 0.00659 0.00839 0.01436 0.03984 0.04752 Eigenvalues --- 0.05576 0.05593 0.05610 0.05672 0.05730 Eigenvalues --- 0.06193 0.06975 0.07148 0.07841 0.09723 Eigenvalues --- 0.13114 0.15360 0.15811 0.15954 0.15983 Eigenvalues --- 0.15995 0.16013 0.16034 0.16096 0.16161 Eigenvalues --- 0.16246 0.16596 0.17137 0.17628 0.20392 Eigenvalues --- 0.22823 0.28039 0.28423 0.29798 0.30856 Eigenvalues --- 0.32839 0.33057 0.33415 0.33666 0.33846 Eigenvalues --- 0.34121 0.34190 0.34221 0.34282 0.34313 Eigenvalues --- 0.34357 0.34517 0.34860 0.35803 0.39642 Eigenvalues --- 0.45596 0.57675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.06805181D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99443 0.05746 -0.07381 0.01119 0.01073 Iteration 1 RMS(Cart)= 0.00015415 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 0.00000 0.00000 0.00000 0.00000 2.05963 R2 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R3 2.05829 0.00000 0.00000 -0.00001 -0.00001 2.05828 R4 2.87529 0.00000 -0.00001 0.00002 0.00001 2.87530 R5 2.92243 -0.00001 0.00000 -0.00001 -0.00002 2.92241 R6 2.87572 0.00000 -0.00001 0.00000 -0.00001 2.87571 R7 2.71690 0.00001 0.00002 0.00001 0.00003 2.71693 R8 2.06977 0.00000 -0.00001 -0.00001 -0.00001 2.06976 R9 2.06426 0.00000 0.00000 0.00000 0.00000 2.06425 R10 2.80908 0.00000 -0.00001 0.00000 -0.00001 2.80907 R11 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R12 2.80551 0.00000 0.00000 0.00000 0.00000 2.80551 R13 2.07417 0.00000 0.00000 -0.00001 -0.00001 2.07417 R14 2.07034 0.00000 -0.00001 0.00000 -0.00001 2.07033 R15 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975 R17 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R18 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R19 2.69355 0.00000 0.00001 0.00000 0.00001 2.69356 R20 1.81723 -0.00001 -0.00001 -0.00001 -0.00001 1.81722 A1 1.89715 0.00000 0.00000 -0.00001 -0.00001 1.89714 A2 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A3 1.93384 0.00000 0.00001 0.00001 0.00001 1.93385 A4 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A5 1.91479 0.00000 0.00000 0.00001 0.00001 1.91479 A6 1.92518 0.00000 -0.00001 0.00000 -0.00001 1.92517 A7 1.94329 0.00000 -0.00002 0.00000 -0.00002 1.94328 A8 1.94104 0.00000 0.00000 0.00001 0.00001 1.94105 A9 1.78008 0.00000 0.00000 0.00003 0.00002 1.78010 A10 1.95430 0.00000 0.00002 -0.00001 0.00001 1.95430 A11 1.91121 0.00000 -0.00001 0.00000 -0.00001 1.91120 A12 1.92639 0.00000 0.00000 -0.00001 -0.00001 1.92637 A13 1.86050 0.00000 -0.00002 -0.00001 -0.00003 1.86047 A14 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A15 2.00432 0.00000 0.00000 -0.00001 -0.00001 2.00431 A16 1.87856 0.00000 0.00001 0.00000 0.00001 1.87856 A17 1.92806 0.00000 0.00000 0.00000 -0.00001 1.92805 A18 1.91036 0.00000 0.00001 0.00002 0.00003 1.91039 A19 2.07497 0.00000 -0.00001 -0.00001 -0.00001 2.07495 A20 2.12301 0.00001 0.00003 0.00003 0.00007 2.12307 A21 2.08500 -0.00001 -0.00003 -0.00003 -0.00005 2.08495 A22 1.94405 0.00000 0.00000 0.00000 0.00000 1.94405 A23 1.94724 0.00000 0.00001 0.00001 0.00003 1.94727 A24 1.95695 0.00000 -0.00001 -0.00001 -0.00002 1.95693 A25 1.84722 0.00000 0.00001 0.00000 0.00002 1.84724 A26 1.87753 0.00000 -0.00003 0.00001 -0.00002 1.87751 A27 1.88577 0.00000 0.00001 -0.00001 0.00000 1.88576 A28 1.91819 0.00000 0.00002 0.00000 0.00001 1.91820 A29 1.93655 0.00000 0.00000 0.00002 0.00002 1.93657 A30 1.92072 0.00000 -0.00001 -0.00001 -0.00002 1.92071 A31 1.89561 0.00000 0.00000 -0.00001 0.00000 1.89561 A32 1.89659 0.00000 -0.00001 0.00000 -0.00001 1.89658 A33 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A34 1.92098 0.00000 -0.00001 0.00002 0.00001 1.92099 A35 1.76729 0.00000 -0.00003 0.00002 -0.00001 1.76729 D1 0.97485 0.00000 -0.00008 0.00004 -0.00004 0.97481 D2 -3.11564 0.00000 -0.00006 0.00003 -0.00004 -3.11567 D3 -1.06209 0.00000 -0.00006 0.00003 -0.00003 -1.06212 D4 -1.11998 0.00000 -0.00008 0.00004 -0.00004 -1.12002 D5 1.07272 0.00000 -0.00006 0.00003 -0.00004 1.07268 D6 3.12627 0.00000 -0.00006 0.00003 -0.00003 3.12624 D7 3.07589 0.00000 -0.00007 0.00004 -0.00004 3.07585 D8 -1.01460 0.00000 -0.00006 0.00002 -0.00003 -1.01463 D9 1.03895 0.00000 -0.00006 0.00003 -0.00003 1.03892 D10 -1.02041 0.00000 -0.00003 0.00003 -0.00001 -1.02042 D11 -3.03114 0.00000 -0.00003 0.00003 0.00000 -3.03114 D12 1.12094 0.00000 -0.00005 0.00001 -0.00004 1.12090 D13 3.07745 0.00000 -0.00004 0.00003 -0.00001 3.07744 D14 1.06673 0.00000 -0.00003 0.00003 -0.00001 1.06672 D15 -1.06439 0.00000 -0.00005 0.00001 -0.00004 -1.06443 D16 0.93482 0.00000 -0.00005 0.00006 0.00001 0.93483 D17 -1.07591 0.00000 -0.00005 0.00006 0.00001 -1.07590 D18 3.07617 0.00000 -0.00006 0.00004 -0.00002 3.07614 D19 -1.07284 0.00000 -0.00001 0.00005 0.00003 -1.07281 D20 3.11350 0.00000 -0.00003 0.00005 0.00002 3.11352 D21 1.01520 0.00000 -0.00002 0.00004 0.00002 1.01521 D22 1.11372 0.00000 -0.00002 0.00004 0.00002 1.11374 D23 -0.98312 0.00000 -0.00003 0.00004 0.00001 -0.98312 D24 -3.08142 0.00000 -0.00003 0.00003 0.00001 -3.08142 D25 -3.03547 0.00000 -0.00001 0.00002 0.00001 -3.03547 D26 1.15087 0.00000 -0.00002 0.00002 -0.00001 1.15087 D27 -0.94743 0.00000 -0.00002 0.00001 -0.00001 -0.94744 D28 -3.08482 0.00000 -0.00004 0.00003 -0.00001 -3.08484 D29 1.13834 0.00000 -0.00002 0.00002 0.00000 1.13834 D30 -1.02079 0.00000 -0.00005 0.00005 0.00000 -1.02078 D31 -1.34495 0.00000 -0.00013 -0.00008 -0.00021 -1.34516 D32 1.81872 0.00000 -0.00015 -0.00014 -0.00030 1.81842 D33 0.75962 0.00000 -0.00016 -0.00010 -0.00026 0.75937 D34 -2.35989 0.00000 -0.00018 -0.00016 -0.00034 -2.36023 D35 2.82514 0.00000 -0.00014 -0.00009 -0.00023 2.82491 D36 -0.29438 0.00000 -0.00016 -0.00015 -0.00031 -0.29469 D37 1.15254 0.00000 0.00048 -0.00019 0.00029 1.15284 D38 -0.90751 0.00000 0.00045 -0.00019 0.00026 -0.90725 D39 -3.02552 0.00000 0.00044 -0.00019 0.00026 -3.02526 D40 -1.96685 0.00000 0.00045 -0.00025 0.00021 -1.96664 D41 2.25628 0.00000 0.00043 -0.00025 0.00017 2.25645 D42 0.13828 0.00000 0.00041 -0.00025 0.00017 0.13845 D43 -1.91634 0.00000 0.00004 0.00009 0.00014 -1.91620 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.931737D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4377 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0953 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0924 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4865 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0816 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4846 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0976 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0956 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(15,16) 1.09 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4254 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9616 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6989 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6732 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8007 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.603 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7093 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3046 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.3425 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2136 -DE/DX = 0.0 ! ! A9 A(2,5,19) 101.991 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9729 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.5041 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.3739 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.5988 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.56 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8389 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6333 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4695 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4558 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.8869 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6393 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.4618 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.3861 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5687 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.1248 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.8379 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5744 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.0465 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9042 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.9561 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.0493 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6104 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6664 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6013 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0638 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.2585 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.8549 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.5128 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.853 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.1699 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.4624 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.1221 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.2355 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.1322 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.5276 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.4651 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -173.6713 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 64.225 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 176.3251 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 61.1189 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -60.9848 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.5612 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.645 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 176.2513 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.4695 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.3904 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.1665 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 63.8113 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -56.3288 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -176.5526 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.9197 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.9402 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.2837 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.7473 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 65.2223 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.4868 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -77.06 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 104.2049 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 43.5233 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -135.2118 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 161.8684 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -16.8667 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 66.036 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -51.9965 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -173.3493 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -112.692 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 129.2755 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 7.9228 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -109.798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.854098 2.030021 -1.326450 2 6 0 -0.682498 1.869044 -0.262237 3 1 0 0.234538 2.381220 0.024897 4 1 0 -1.511924 2.303349 0.294351 5 6 0 -0.559286 0.384302 0.046681 6 6 0 0.551814 -0.276816 -0.801837 7 1 0 0.285377 -0.109915 -1.851022 8 1 0 0.511313 -1.352705 -0.617263 9 6 0 1.925616 0.221003 -0.528841 10 1 0 2.224299 1.178687 -0.933180 11 6 0 2.900322 -0.575199 0.258617 12 1 0 3.183307 -1.495779 -0.267870 13 1 0 2.477152 -0.896696 1.216664 14 1 0 3.813856 -0.019308 0.462979 15 6 0 -0.355819 0.146757 1.535956 16 1 0 0.568446 0.621883 1.864640 17 1 0 -0.296521 -0.917553 1.755858 18 1 0 -1.185968 0.572232 2.098911 19 8 0 -1.841894 -0.114751 -0.369142 20 8 0 -1.941591 -1.507171 -0.081223 21 1 0 -1.916795 -1.884004 -0.965604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089912 0.000000 3 H 1.770482 1.088910 0.000000 4 H 1.770434 1.089201 1.768841 0.000000 5 C 2.163515 1.521536 2.149026 2.156757 0.000000 6 C 2.751964 2.533655 2.801662 3.481077 1.546482 7 H 2.480505 2.716118 3.118879 3.695505 2.135177 8 H 3.716198 3.454112 3.798837 4.276828 2.145739 9 C 3.411091 3.096671 2.798733 4.102498 2.555902 10 H 3.218067 3.062062 2.514586 4.090361 3.056063 11 C 4.836867 4.368319 3.987661 5.268323 3.596450 12 H 5.463744 5.125086 4.879761 6.065860 4.200077 13 H 5.111783 4.451949 4.146608 5.196506 3.497109 14 H 5.402925 4.930416 4.331970 5.812667 4.411414 15 C 3.462418 2.511273 2.761276 2.743912 1.521765 16 H 3.766901 2.764756 2.567375 3.101786 2.152487 17 H 4.301129 3.462198 3.762998 3.739976 2.164523 18 H 3.737431 2.740479 3.097065 2.521796 2.153996 19 O 2.547985 2.300233 3.270582 2.529093 1.437722 20 O 3.904479 3.607895 4.457172 3.853016 2.346230 21 H 4.071748 4.012927 4.878674 4.391507 2.830683 6 7 8 9 10 6 C 0.000000 7 H 1.095277 0.000000 8 H 1.092358 1.765711 0.000000 9 C 1.486500 2.132617 2.117694 0.000000 10 H 2.221023 2.502468 3.072795 1.081601 0.000000 11 C 2.594048 3.391903 2.660648 1.484614 2.225647 12 H 2.948855 3.581199 2.698535 2.144115 2.918065 13 H 2.857538 3.851441 2.726857 2.144814 2.998830 14 H 3.508131 4.220542 3.721781 2.146370 2.431284 15 C 2.543323 3.456679 2.763450 3.077961 3.717327 16 H 2.813901 3.797605 3.172082 2.780534 3.298436 17 H 2.769842 3.741720 2.544338 3.384384 4.240246 18 H 3.486418 4.269912 3.736810 4.087836 4.603399 19 O 2.437895 2.592542 2.670520 3.785811 4.304073 20 O 2.872303 3.169210 2.515539 4.259370 5.029344 21 H 2.950239 2.963261 2.509847 4.402947 5.150708 11 12 13 14 15 11 C 0.000000 12 H 1.097605 0.000000 13 H 1.095576 1.749685 0.000000 14 H 1.088724 1.764001 1.767662 0.000000 15 C 3.571452 4.298503 3.035863 4.308717 0.000000 16 H 3.074079 3.983666 2.523711 3.592835 1.089974 17 H 3.546653 4.066820 2.825673 4.401543 1.088407 18 H 4.626127 5.382275 4.044077 5.293811 1.089539 19 O 4.805696 5.212498 4.666945 5.717433 2.430268 20 O 4.942488 5.128308 4.645694 5.969510 2.804536 21 H 5.139681 5.162228 5.004382 6.193408 3.580286 16 17 18 19 20 16 H 0.000000 17 H 1.769143 0.000000 18 H 1.770683 1.768689 0.000000 19 O 3.367811 2.747416 2.644517 0.000000 20 O 3.823551 2.535502 3.106102 1.425366 0.000000 21 H 4.523956 3.311446 3.994804 1.868591 0.961638 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 -0.847117 2.065785 -1.267197 2 6 0 -0.664584 1.880357 -0.208798 3 1 0 0.261254 2.376655 0.077973 4 1 0 -1.482608 2.311360 0.366903 5 6 0 -0.553645 0.388155 0.067054 6 6 0 0.540104 -0.266322 -0.808719 7 1 0 0.262988 -0.074299 -1.850816 8 1 0 0.490258 -1.345420 -0.646517 9 6 0 1.922326 0.211138 -0.541932 10 1 0 2.226432 1.174046 -0.929474 11 6 0 2.897744 -0.611848 0.216575 12 1 0 3.164536 -1.523905 -0.332709 13 1 0 2.482594 -0.949254 1.172658 14 1 0 3.819563 -0.070046 0.421568 15 6 0 -0.335006 0.116782 1.548378 16 1 0 0.598158 0.575078 1.875814 17 1 0 -0.284520 -0.952540 1.744931 18 1 0 -1.153772 0.538828 2.130266 19 8 0 -1.846401 -0.088449 -0.343650 20 8 0 -1.957600 -1.485571 -0.084127 21 1 0 -1.947393 -1.843695 -0.976534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8736340 1.3195870 1.1707042 ********************************************************************** 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 -- -19.30570 -19.30533 -10.34880 -10.29392 -10.28425 Alpha occ. eigenvalues -- -10.28066 -10.27596 -10.26936 -1.23002 -1.01951 Alpha occ. eigenvalues -- -0.90771 -0.85647 -0.79450 -0.79172 -0.69425 Alpha occ. eigenvalues -- -0.64725 -0.60859 -0.57909 -0.55952 -0.54744 Alpha occ. eigenvalues -- -0.52367 -0.50102 -0.48999 -0.48257 -0.47477 Alpha occ. eigenvalues -- -0.46633 -0.44466 -0.43712 -0.43125 -0.41625 Alpha occ. eigenvalues -- -0.38263 -0.35438 -0.26653 Alpha virt. eigenvalues -- 0.02813 0.03399 0.03706 0.04007 0.05156 Alpha virt. eigenvalues -- 0.05541 0.05558 0.05752 0.06063 0.07749 Alpha virt. eigenvalues -- 0.07995 0.08298 0.08770 0.09764 0.10465 Alpha virt. eigenvalues -- 0.11279 0.11570 0.11732 0.12199 0.12429 Alpha virt. eigenvalues -- 0.13365 0.13509 0.13744 0.14111 0.14549 Alpha virt. eigenvalues -- 0.14715 0.14944 0.15626 0.16071 0.16422 Alpha virt. eigenvalues -- 0.17233 0.17638 0.18053 0.18632 0.18846 Alpha virt. eigenvalues -- 0.19645 0.20573 0.20635 0.21653 0.22327 Alpha virt. eigenvalues -- 0.23083 0.23291 0.24125 0.24435 0.25154 Alpha virt. eigenvalues -- 0.25605 0.25912 0.26831 0.27239 0.27445 Alpha virt. eigenvalues -- 0.28196 0.28470 0.29298 0.29418 0.29670 Alpha virt. eigenvalues -- 0.30253 0.31156 0.31421 0.31805 0.32568 Alpha virt. eigenvalues -- 0.32713 0.33291 0.33853 0.33986 0.34548 Alpha virt. eigenvalues -- 0.35466 0.36045 0.36194 0.36342 0.36914 Alpha virt. eigenvalues -- 0.37930 0.38303 0.38714 0.39338 0.39487 Alpha virt. eigenvalues -- 0.39719 0.40681 0.40963 0.41168 0.41254 Alpha virt. eigenvalues -- 0.42107 0.42308 0.42779 0.43117 0.43669 Alpha virt. eigenvalues -- 0.43820 0.44454 0.44910 0.45327 0.45678 Alpha virt. eigenvalues -- 0.46116 0.46665 0.46889 0.47091 0.47996 Alpha virt. eigenvalues -- 0.48739 0.49169 0.49746 0.49845 0.50040 Alpha virt. eigenvalues -- 0.51335 0.51923 0.52235 0.52820 0.53426 Alpha virt. eigenvalues -- 0.53812 0.54139 0.54306 0.55147 0.55744 Alpha virt. eigenvalues -- 0.56209 0.56460 0.57045 0.57451 0.58616 Alpha virt. eigenvalues -- 0.59056 0.59749 0.60202 0.61176 0.61691 Alpha virt. eigenvalues -- 0.62414 0.63199 0.63322 0.63816 0.64541 Alpha virt. eigenvalues -- 0.64604 0.65715 0.66853 0.67331 0.67721 Alpha virt. eigenvalues -- 0.68674 0.69324 0.69597 0.70740 0.71501 Alpha virt. eigenvalues -- 0.72983 0.73588 0.74001 0.74966 0.75170 Alpha virt. eigenvalues -- 0.76268 0.76639 0.77518 0.78230 0.78673 Alpha virt. eigenvalues -- 0.79346 0.79965 0.80284 0.80697 0.81421 Alpha virt. eigenvalues -- 0.81799 0.82361 0.83038 0.84260 0.84677 Alpha virt. eigenvalues -- 0.85169 0.85585 0.86150 0.86429 0.87164 Alpha virt. eigenvalues -- 0.87852 0.88680 0.89919 0.90179 0.91033 Alpha virt. eigenvalues -- 0.91336 0.92190 0.92967 0.93600 0.93860 Alpha virt. eigenvalues -- 0.94230 0.94682 0.95017 0.95467 0.96189 Alpha virt. eigenvalues -- 0.96628 0.97150 0.97703 0.98132 0.98291 Alpha virt. eigenvalues -- 0.99385 1.00506 1.01039 1.01951 1.02243 Alpha virt. eigenvalues -- 1.02654 1.03624 1.04422 1.04652 1.05404 Alpha virt. eigenvalues -- 1.05922 1.06597 1.07822 1.08392 1.09261 Alpha virt. eigenvalues -- 1.10203 1.10730 1.11338 1.11867 1.12239 Alpha virt. eigenvalues -- 1.13657 1.14173 1.14620 1.15403 1.15467 Alpha virt. eigenvalues -- 1.16187 1.17750 1.18266 1.18982 1.19136 Alpha virt. eigenvalues -- 1.20683 1.21130 1.21744 1.22383 1.22882 Alpha virt. eigenvalues -- 1.23179 1.24379 1.24548 1.25788 1.26408 Alpha virt. eigenvalues -- 1.26794 1.27912 1.28424 1.29403 1.30255 Alpha virt. eigenvalues -- 1.30931 1.31454 1.32787 1.33354 1.34717 Alpha virt. eigenvalues -- 1.34991 1.36221 1.36310 1.36901 1.37079 Alpha virt. eigenvalues -- 1.37778 1.39437 1.40427 1.41665 1.41995 Alpha virt. eigenvalues -- 1.42785 1.43504 1.43822 1.44425 1.45579 Alpha virt. eigenvalues -- 1.46198 1.46586 1.47377 1.48650 1.49212 Alpha virt. eigenvalues -- 1.50344 1.51265 1.51706 1.52702 1.53736 Alpha virt. eigenvalues -- 1.54274 1.55378 1.55597 1.56179 1.56443 Alpha virt. eigenvalues -- 1.57011 1.57995 1.59161 1.59728 1.60200 Alpha virt. eigenvalues -- 1.60719 1.61004 1.61502 1.63580 1.63814 Alpha virt. eigenvalues -- 1.64414 1.65060 1.65828 1.66337 1.66931 Alpha virt. eigenvalues -- 1.68234 1.68675 1.68916 1.70066 1.70818 Alpha virt. eigenvalues -- 1.71052 1.71478 1.72555 1.74016 1.74823 Alpha virt. eigenvalues -- 1.75153 1.75532 1.76860 1.77224 1.77827 Alpha virt. eigenvalues -- 1.79801 1.79855 1.81109 1.81457 1.82244 Alpha virt. eigenvalues -- 1.82675 1.84066 1.85534 1.85888 1.86546 Alpha virt. eigenvalues -- 1.86832 1.87801 1.89275 1.89557 1.90370 Alpha virt. eigenvalues -- 1.91902 1.92450 1.92723 1.94710 1.94981 Alpha virt. eigenvalues -- 1.95293 1.96709 1.97344 1.98094 1.99537 Alpha virt. eigenvalues -- 2.00253 2.02049 2.03073 2.03866 2.05340 Alpha virt. eigenvalues -- 2.06054 2.07184 2.08028 2.09665 2.09752 Alpha virt. eigenvalues -- 2.10346 2.12438 2.12785 2.13580 2.14114 Alpha virt. eigenvalues -- 2.15461 2.16064 2.16827 2.17896 2.18482 Alpha virt. eigenvalues -- 2.19955 2.20984 2.22724 2.23676 2.24626 Alpha virt. eigenvalues -- 2.25518 2.27432 2.28110 2.29460 2.29951 Alpha virt. eigenvalues -- 2.30792 2.31581 2.32403 2.34957 2.35603 Alpha virt. eigenvalues -- 2.36976 2.38320 2.40098 2.41729 2.41951 Alpha virt. eigenvalues -- 2.42594 2.42923 2.46099 2.47804 2.49672 Alpha virt. eigenvalues -- 2.52578 2.52862 2.56000 2.58200 2.58772 Alpha virt. eigenvalues -- 2.61146 2.62030 2.64097 2.66540 2.70191 Alpha virt. eigenvalues -- 2.72311 2.72725 2.75732 2.77277 2.79506 Alpha virt. eigenvalues -- 2.82611 2.84089 2.88185 2.89811 2.94317 Alpha virt. eigenvalues -- 2.96162 3.00324 3.03216 3.05007 3.05802 Alpha virt. eigenvalues -- 3.09050 3.10739 3.13878 3.16601 3.17767 Alpha virt. eigenvalues -- 3.19317 3.20745 3.23105 3.23678 3.24875 Alpha virt. eigenvalues -- 3.26104 3.28562 3.30858 3.31168 3.33221 Alpha virt. eigenvalues -- 3.34656 3.36378 3.37691 3.38493 3.40359 Alpha virt. eigenvalues -- 3.41274 3.42663 3.44019 3.44416 3.45293 Alpha virt. eigenvalues -- 3.46077 3.48001 3.48875 3.50843 3.51934 Alpha virt. eigenvalues -- 3.52502 3.54324 3.55249 3.56022 3.56995 Alpha virt. eigenvalues -- 3.57851 3.58836 3.59281 3.61661 3.62194 Alpha virt. eigenvalues -- 3.63061 3.64089 3.65717 3.67032 3.68172 Alpha virt. eigenvalues -- 3.68464 3.68975 3.70553 3.70767 3.72234 Alpha virt. eigenvalues -- 3.73138 3.74064 3.75959 3.76144 3.77941 Alpha virt. eigenvalues -- 3.79758 3.81003 3.81491 3.82513 3.82948 Alpha virt. eigenvalues -- 3.83988 3.85099 3.86779 3.88367 3.89601 Alpha virt. eigenvalues -- 3.91400 3.91828 3.92546 3.93600 3.95120 Alpha virt. eigenvalues -- 3.95311 3.97023 3.97833 3.98014 3.99101 Alpha virt. eigenvalues -- 4.00225 4.02012 4.04019 4.04992 4.05598 Alpha virt. eigenvalues -- 4.07949 4.08441 4.09573 4.11607 4.13231 Alpha virt. eigenvalues -- 4.13996 4.14961 4.15611 4.17884 4.17946 Alpha virt. eigenvalues -- 4.21469 4.21622 4.21984 4.23809 4.24405 Alpha virt. eigenvalues -- 4.25592 4.27935 4.28154 4.29838 4.31468 Alpha virt. eigenvalues -- 4.32223 4.33667 4.35671 4.36866 4.40653 Alpha virt. eigenvalues -- 4.42322 4.42579 4.43445 4.44482 4.46138 Alpha virt. eigenvalues -- 4.48734 4.49497 4.51093 4.53813 4.54206 Alpha virt. eigenvalues -- 4.54986 4.56556 4.57801 4.58903 4.61690 Alpha virt. eigenvalues -- 4.62545 4.64295 4.64659 4.66134 4.66710 Alpha virt. eigenvalues -- 4.67280 4.68693 4.69181 4.71210 4.73044 Alpha virt. eigenvalues -- 4.74074 4.74911 4.77301 4.77911 4.81253 Alpha virt. eigenvalues -- 4.82102 4.83413 4.84824 4.86641 4.88623 Alpha virt. eigenvalues -- 4.89395 4.90634 4.92488 4.95523 4.96173 Alpha virt. eigenvalues -- 4.97975 5.00151 5.00750 5.02114 5.03576 Alpha virt. eigenvalues -- 5.05333 5.05744 5.08400 5.09139 5.11379 Alpha virt. eigenvalues -- 5.12153 5.13729 5.13891 5.15443 5.15890 Alpha virt. eigenvalues -- 5.17508 5.20070 5.21671 5.24186 5.24728 Alpha virt. eigenvalues -- 5.24928 5.25603 5.29520 5.30654 5.31448 Alpha virt. eigenvalues -- 5.32684 5.34037 5.36142 5.37585 5.40344 Alpha virt. eigenvalues -- 5.41118 5.43163 5.44463 5.46497 5.48141 Alpha virt. eigenvalues -- 5.50738 5.52568 5.54025 5.56718 5.59007 Alpha virt. eigenvalues -- 5.59399 5.63549 5.66329 5.68760 5.70102 Alpha virt. eigenvalues -- 5.74149 5.83899 5.85200 5.86234 5.88601 Alpha virt. eigenvalues -- 5.88873 5.91483 5.94093 5.95774 5.97754 Alpha virt. eigenvalues -- 5.99599 6.02616 6.04335 6.08773 6.10002 Alpha virt. eigenvalues -- 6.11765 6.14419 6.22902 6.33541 6.35370 Alpha virt. eigenvalues -- 6.38536 6.40713 6.47757 6.53298 6.53938 Alpha virt. eigenvalues -- 6.56989 6.63115 6.65878 6.68578 6.69922 Alpha virt. eigenvalues -- 6.71744 6.76934 6.77420 6.79557 6.86137 Alpha virt. eigenvalues -- 6.94797 6.95086 6.99195 7.02465 7.05265 Alpha virt. eigenvalues -- 7.13814 7.15683 7.21943 7.32360 7.42637 Alpha virt. eigenvalues -- 7.54417 7.64660 7.79422 7.87267 8.26591 Alpha virt. eigenvalues -- 8.43307 15.40834 15.71250 16.42331 17.16276 Alpha virt. eigenvalues -- 17.45458 18.01989 18.73514 19.79843 Beta occ. eigenvalues -- -19.30556 -19.30529 -10.34759 -10.28509 -10.28285 Beta occ. eigenvalues -- -10.28141 -10.27594 -10.26932 -1.22974 -1.01878 Beta occ. eigenvalues -- -0.89661 -0.84747 -0.79312 -0.79047 -0.68019 Beta occ. eigenvalues -- -0.63638 -0.60690 -0.57528 -0.55560 -0.54389 Beta occ. eigenvalues -- -0.52009 -0.49246 -0.48473 -0.47818 -0.47375 Beta occ. eigenvalues -- -0.46448 -0.44225 -0.43284 -0.42586 -0.41393 Beta occ. eigenvalues -- -0.38211 -0.34982 Beta virt. eigenvalues -- 0.01980 0.03158 0.03581 0.03945 0.04220 Beta virt. eigenvalues -- 0.05461 0.05801 0.05884 0.05934 0.06279 Beta virt. eigenvalues -- 0.08017 0.08220 0.08547 0.08958 0.10007 Beta virt. eigenvalues -- 0.10602 0.11438 0.11837 0.11885 0.12445 Beta virt. eigenvalues -- 0.12538 0.13615 0.13784 0.13905 0.14234 Beta virt. eigenvalues -- 0.14764 0.14900 0.15112 0.15903 0.16317 Beta virt. eigenvalues -- 0.16575 0.17549 0.17866 0.18224 0.18781 Beta virt. eigenvalues -- 0.19072 0.19793 0.20703 0.20830 0.21837 Beta virt. eigenvalues -- 0.22459 0.23283 0.23612 0.24287 0.24579 Beta virt. eigenvalues -- 0.25317 0.25829 0.26149 0.27026 0.27369 Beta virt. eigenvalues -- 0.27610 0.28371 0.28683 0.29441 0.29800 Beta virt. eigenvalues -- 0.29988 0.30473 0.31302 0.31579 0.31864 Beta virt. eigenvalues -- 0.32845 0.33049 0.33501 0.34029 0.34247 Beta virt. eigenvalues -- 0.34771 0.35570 0.36208 0.36319 0.36540 Beta virt. eigenvalues -- 0.36997 0.37958 0.38501 0.38880 0.39507 Beta virt. eigenvalues -- 0.39634 0.39890 0.40863 0.41240 0.41285 Beta virt. eigenvalues -- 0.41514 0.42201 0.42490 0.43003 0.43264 Beta virt. eigenvalues -- 0.43923 0.44163 0.44689 0.44956 0.45451 Beta virt. eigenvalues -- 0.45778 0.46353 0.46821 0.47020 0.47081 Beta virt. eigenvalues -- 0.48259 0.48854 0.49255 0.49836 0.50035 Beta virt. eigenvalues -- 0.50142 0.51506 0.52033 0.52264 0.52909 Beta virt. eigenvalues -- 0.53597 0.53891 0.54151 0.54559 0.55254 Beta virt. eigenvalues -- 0.55868 0.56379 0.56511 0.57134 0.57623 Beta virt. eigenvalues -- 0.58714 0.59124 0.59923 0.60277 0.61258 Beta virt. eigenvalues -- 0.61785 0.62533 0.63199 0.63524 0.64010 Beta virt. eigenvalues -- 0.64568 0.64681 0.65774 0.66941 0.67458 Beta virt. eigenvalues -- 0.67814 0.68671 0.69323 0.69765 0.70838 Beta virt. eigenvalues -- 0.71655 0.72991 0.74095 0.74330 0.75018 Beta virt. eigenvalues -- 0.75207 0.76342 0.76672 0.77518 0.78336 Beta virt. eigenvalues -- 0.78857 0.79413 0.79956 0.80423 0.80797 Beta virt. eigenvalues -- 0.81473 0.81798 0.82399 0.83081 0.84295 Beta virt. eigenvalues -- 0.84736 0.85334 0.85640 0.86200 0.86507 Beta virt. eigenvalues -- 0.87197 0.87952 0.88706 0.90060 0.90296 Beta virt. eigenvalues -- 0.91097 0.91404 0.92345 0.93200 0.93648 Beta virt. eigenvalues -- 0.93895 0.94338 0.94773 0.95122 0.95488 Beta virt. eigenvalues -- 0.96380 0.96694 0.97163 0.97917 0.98198 Beta virt. eigenvalues -- 0.98391 0.99453 1.00544 1.01075 1.02005 Beta virt. eigenvalues -- 1.02282 1.02745 1.03644 1.04451 1.04765 Beta virt. eigenvalues -- 1.05615 1.05968 1.06695 1.07909 1.08551 Beta virt. eigenvalues -- 1.09502 1.10205 1.10844 1.11407 1.11805 Beta virt. eigenvalues -- 1.12369 1.13686 1.14256 1.14656 1.15365 Beta virt. eigenvalues -- 1.15578 1.16268 1.17785 1.18402 1.19036 Beta virt. eigenvalues -- 1.19173 1.20727 1.21158 1.21832 1.22411 Beta virt. eigenvalues -- 1.22957 1.23195 1.24444 1.24559 1.25851 Beta virt. eigenvalues -- 1.26391 1.26888 1.27927 1.28428 1.29457 Beta virt. eigenvalues -- 1.30353 1.31032 1.31605 1.32820 1.33517 Beta virt. eigenvalues -- 1.34738 1.35084 1.36250 1.36430 1.37005 Beta virt. eigenvalues -- 1.37291 1.37788 1.39519 1.40506 1.41760 Beta virt. eigenvalues -- 1.42174 1.42838 1.43541 1.43924 1.44570 Beta virt. eigenvalues -- 1.45682 1.46240 1.46610 1.47635 1.48721 Beta virt. eigenvalues -- 1.49274 1.50494 1.51471 1.51794 1.52695 Beta virt. eigenvalues -- 1.53781 1.54462 1.55621 1.55829 1.56335 Beta virt. eigenvalues -- 1.56515 1.57032 1.58024 1.59327 1.59934 Beta virt. eigenvalues -- 1.60239 1.60889 1.61103 1.61606 1.63739 Beta virt. eigenvalues -- 1.63898 1.64531 1.65112 1.65874 1.66661 Beta virt. eigenvalues -- 1.67217 1.68304 1.68813 1.68949 1.70152 Beta virt. eigenvalues -- 1.70907 1.71138 1.71629 1.72608 1.74064 Beta virt. eigenvalues -- 1.74966 1.75251 1.75755 1.76976 1.77538 Beta virt. eigenvalues -- 1.77969 1.79914 1.80042 1.81377 1.81627 Beta virt. eigenvalues -- 1.82282 1.82738 1.84350 1.85683 1.86169 Beta virt. eigenvalues -- 1.86820 1.87075 1.87868 1.89482 1.89672 Beta virt. eigenvalues -- 1.90442 1.92176 1.92746 1.92827 1.94841 Beta virt. eigenvalues -- 1.95189 1.95574 1.96842 1.97543 1.98174 Beta virt. eigenvalues -- 1.99784 2.00289 2.02266 2.03198 2.04004 Beta virt. eigenvalues -- 2.05420 2.06229 2.07378 2.08075 2.09699 Beta virt. eigenvalues -- 2.09851 2.10462 2.12553 2.12906 2.13703 Beta virt. eigenvalues -- 2.14337 2.15526 2.16195 2.17076 2.18107 Beta virt. eigenvalues -- 2.18664 2.20175 2.21091 2.22826 2.23770 Beta virt. eigenvalues -- 2.24887 2.25929 2.27596 2.28278 2.29668 Beta virt. eigenvalues -- 2.30091 2.30867 2.31660 2.32551 2.35174 Beta virt. eigenvalues -- 2.35716 2.37069 2.38504 2.40304 2.41787 Beta virt. eigenvalues -- 2.42044 2.42773 2.43351 2.46177 2.47929 Beta virt. eigenvalues -- 2.49948 2.52708 2.53074 2.56096 2.58426 Beta virt. eigenvalues -- 2.58882 2.61254 2.62170 2.64615 2.66674 Beta virt. eigenvalues -- 2.70250 2.72428 2.72878 2.75892 2.77544 Beta virt. eigenvalues -- 2.79711 2.82864 2.84196 2.88314 2.90147 Beta virt. eigenvalues -- 2.94451 2.96310 3.00517 3.03446 3.05227 Beta virt. eigenvalues -- 3.06239 3.09453 3.11573 3.14558 3.16886 Beta virt. eigenvalues -- 3.18757 3.19635 3.21266 3.24218 3.24682 Beta virt. eigenvalues -- 3.25860 3.26453 3.29126 3.31145 3.32084 Beta virt. eigenvalues -- 3.33790 3.35130 3.36674 3.37878 3.38924 Beta virt. eigenvalues -- 3.40761 3.41777 3.43066 3.44368 3.44773 Beta virt. eigenvalues -- 3.45618 3.46687 3.48561 3.49223 3.51184 Beta virt. eigenvalues -- 3.52184 3.53269 3.54770 3.55746 3.56305 Beta virt. eigenvalues -- 3.57326 3.58489 3.59082 3.59817 3.62166 Beta virt. eigenvalues -- 3.62448 3.63335 3.64407 3.65883 3.67295 Beta virt. eigenvalues -- 3.68557 3.68972 3.69315 3.70734 3.71256 Beta virt. eigenvalues -- 3.72951 3.74005 3.74320 3.76199 3.76342 Beta virt. eigenvalues -- 3.78471 3.80146 3.81200 3.81871 3.82774 Beta virt. eigenvalues -- 3.83651 3.84146 3.85617 3.87532 3.88684 Beta virt. eigenvalues -- 3.90050 3.91786 3.92235 3.93027 3.93836 Beta virt. eigenvalues -- 3.95374 3.95479 3.97375 3.97973 3.98461 Beta virt. eigenvalues -- 3.99499 4.00650 4.02385 4.04388 4.05475 Beta virt. eigenvalues -- 4.05835 4.08036 4.08940 4.10121 4.11979 Beta virt. eigenvalues -- 4.13606 4.14303 4.15390 4.15845 4.18112 Beta virt. eigenvalues -- 4.18451 4.21684 4.21944 4.22320 4.24100 Beta virt. eigenvalues -- 4.24618 4.26061 4.28151 4.28453 4.30092 Beta virt. eigenvalues -- 4.31843 4.32546 4.34140 4.35888 4.37406 Beta virt. eigenvalues -- 4.41195 4.42621 4.42778 4.43838 4.44664 Beta virt. eigenvalues -- 4.46247 4.49045 4.49615 4.51362 4.54000 Beta virt. eigenvalues -- 4.54701 4.55292 4.56998 4.58256 4.59266 Beta virt. eigenvalues -- 4.61846 4.62778 4.64420 4.64950 4.66237 Beta virt. eigenvalues -- 4.66823 4.67683 4.68898 4.69480 4.71469 Beta virt. eigenvalues -- 4.73172 4.74377 4.75184 4.77584 4.78060 Beta virt. eigenvalues -- 4.81362 4.82368 4.83553 4.85056 4.86846 Beta virt. eigenvalues -- 4.88914 4.89578 4.91028 4.92677 4.95698 Beta virt. eigenvalues -- 4.96719 4.98488 5.00370 5.01198 5.02321 Beta virt. eigenvalues -- 5.03783 5.05545 5.06022 5.08494 5.09337 Beta virt. eigenvalues -- 5.11971 5.12362 5.13885 5.14145 5.15605 Beta virt. eigenvalues -- 5.16039 5.17751 5.20332 5.21777 5.24500 Beta virt. eigenvalues -- 5.24894 5.25606 5.25672 5.29683 5.30713 Beta virt. eigenvalues -- 5.31621 5.32818 5.34223 5.36340 5.37803 Beta virt. eigenvalues -- 5.40583 5.41389 5.43261 5.44819 5.46639 Beta virt. eigenvalues -- 5.48373 5.50945 5.52732 5.54299 5.56971 Beta virt. eigenvalues -- 5.59169 5.59498 5.63671 5.66491 5.69224 Beta virt. eigenvalues -- 5.70181 5.74517 5.84136 5.85243 5.86385 Beta virt. eigenvalues -- 5.88681 5.88945 5.91695 5.94526 5.95816 Beta virt. eigenvalues -- 5.97959 5.99749 6.02868 6.04496 6.08960 Beta virt. eigenvalues -- 6.10069 6.11935 6.14575 6.22938 6.33619 Beta virt. eigenvalues -- 6.35707 6.38652 6.40956 6.47777 6.53483 Beta virt. eigenvalues -- 6.54042 6.57043 6.63186 6.65918 6.68601 Beta virt. eigenvalues -- 6.69942 6.71768 6.76951 6.77454 6.79597 Beta virt. eigenvalues -- 6.86156 6.94817 6.95104 6.99204 7.02486 Beta virt. eigenvalues -- 7.05284 7.13834 7.15709 7.21956 7.32384 Beta virt. eigenvalues -- 7.42676 7.54454 7.64682 7.79447 7.87293 Beta virt. eigenvalues -- 8.26605 8.43320 15.40843 15.71264 16.44078 Beta virt. eigenvalues -- 17.16309 17.45573 18.02008 18.73725 19.80014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393235 0.430703 -0.005272 0.007123 -0.069766 -0.032776 2 C 0.430703 6.729092 0.421321 0.457789 -0.737585 -0.056946 3 H -0.005272 0.421321 0.359646 -0.010074 -0.058765 -0.000019 4 H 0.007123 0.457789 -0.010074 0.419355 -0.084318 0.018374 5 C -0.069766 -0.737585 -0.058765 -0.084318 6.650279 -0.332814 6 C -0.032776 -0.056946 -0.000019 0.018374 -0.332814 6.170549 7 H -0.014044 -0.034704 0.000930 -0.004484 -0.069319 0.467662 8 H -0.002357 0.010602 0.000929 0.001943 -0.074789 0.495696 9 C -0.012710 -0.046037 -0.017547 0.004484 0.214169 -0.289459 10 H 0.003555 0.008535 -0.005009 0.001262 -0.021216 -0.020919 11 C 0.001639 0.009514 0.001110 -0.000348 -0.028460 0.072217 12 H 0.000230 0.001093 -0.000330 0.000089 -0.003810 0.009573 13 H 0.000204 -0.000601 0.000321 -0.000200 0.014306 -0.019893 14 H -0.000028 0.000470 0.000144 -0.000100 -0.003140 0.001822 15 C 0.028267 0.020781 -0.014143 -0.044479 -0.606528 0.021946 16 H 0.001678 -0.029142 -0.004362 0.000953 0.138770 -0.039620 17 H 0.003643 0.025743 -0.000352 -0.001255 -0.092063 -0.041128 18 H -0.003251 -0.028464 0.000310 -0.020630 -0.209626 0.022857 19 O 0.012820 0.030211 -0.001652 0.024388 -0.545324 0.152958 20 O -0.002337 0.013679 0.002208 -0.006619 -0.101064 -0.029107 21 H -0.000419 0.003378 0.000353 -0.000656 0.002287 0.020617 7 8 9 10 11 12 1 H -0.014044 -0.002357 -0.012710 0.003555 0.001639 0.000230 2 C -0.034704 0.010602 -0.046037 0.008535 0.009514 0.001093 3 H 0.000930 0.000929 -0.017547 -0.005009 0.001110 -0.000330 4 H -0.004484 0.001943 0.004484 0.001262 -0.000348 0.000089 5 C -0.069319 -0.074789 0.214169 -0.021216 -0.028460 -0.003810 6 C 0.467662 0.495696 -0.289459 -0.020919 0.072217 0.009573 7 H 0.500709 -0.001160 -0.153783 -0.007558 0.016523 0.001644 8 H -0.001160 0.507902 -0.099888 0.018651 -0.005626 -0.007375 9 C -0.153783 -0.099888 7.135835 0.210645 -0.217354 -0.065945 10 H -0.007558 0.018651 0.210645 0.549894 -0.073683 -0.003159 11 C 0.016523 -0.005626 -0.217354 -0.073683 5.885497 0.414726 12 H 0.001644 -0.007375 -0.065945 -0.003159 0.414726 0.345874 13 H 0.001930 0.003067 0.023447 -0.001615 0.325196 0.003852 14 H 0.000807 -0.002212 -0.030369 -0.009441 0.455621 0.010849 15 C 0.009298 -0.054314 -0.085068 0.006399 0.015354 0.003946 16 H -0.004647 0.007685 0.011706 0.004356 -0.006350 -0.002302 17 H -0.001834 -0.025938 -0.000306 -0.001526 -0.000705 0.001169 18 H 0.005591 -0.003631 -0.002580 -0.000854 0.002685 0.000478 19 O -0.015289 0.009009 0.003399 0.003198 0.001645 -0.000596 20 O 0.003319 -0.010363 0.011141 0.000727 -0.000643 0.000600 21 H 0.001855 0.000226 -0.004969 -0.000166 -0.000909 0.000065 13 14 15 16 17 18 1 H 0.000204 -0.000028 0.028267 0.001678 0.003643 -0.003251 2 C -0.000601 0.000470 0.020781 -0.029142 0.025743 -0.028464 3 H 0.000321 0.000144 -0.014143 -0.004362 -0.000352 0.000310 4 H -0.000200 -0.000100 -0.044479 0.000953 -0.001255 -0.020630 5 C 0.014306 -0.003140 -0.606528 0.138770 -0.092063 -0.209626 6 C -0.019893 0.001822 0.021946 -0.039620 -0.041128 0.022857 7 H 0.001930 0.000807 0.009298 -0.004647 -0.001834 0.005591 8 H 0.003067 -0.002212 -0.054314 0.007685 -0.025938 -0.003631 9 C 0.023447 -0.030369 -0.085068 0.011706 -0.000306 -0.002580 10 H -0.001615 -0.009441 0.006399 0.004356 -0.001526 -0.000854 11 C 0.325196 0.455621 0.015354 -0.006350 -0.000705 0.002685 12 H 0.003852 0.010849 0.003946 -0.002302 0.001169 0.000478 13 H 0.355567 -0.006701 0.005821 -0.005234 0.001571 0.001523 14 H -0.006701 0.352543 0.001149 0.000880 -0.000080 0.000039 15 C 0.005821 0.001149 6.662508 0.218451 0.442513 0.596068 16 H -0.005234 0.000880 0.218451 0.470535 -0.025204 -0.078610 17 H 0.001571 -0.000080 0.442513 -0.025204 0.387764 -0.001087 18 H 0.001523 0.000039 0.596068 -0.078610 -0.001087 0.542258 19 O 0.000172 0.000130 0.085763 -0.013897 0.008223 0.020160 20 O -0.001385 -0.000055 -0.006014 0.011033 -0.002458 -0.012622 21 H -0.000450 -0.000063 0.000526 -0.001603 0.002026 0.001828 19 20 21 1 H 0.012820 -0.002337 -0.000419 2 C 0.030211 0.013679 0.003378 3 H -0.001652 0.002208 0.000353 4 H 0.024388 -0.006619 -0.000656 5 C -0.545324 -0.101064 0.002287 6 C 0.152958 -0.029107 0.020617 7 H -0.015289 0.003319 0.001855 8 H 0.009009 -0.010363 0.000226 9 C 0.003399 0.011141 -0.004969 10 H 0.003198 0.000727 -0.000166 11 C 0.001645 -0.000643 -0.000909 12 H -0.000596 0.000600 0.000065 13 H 0.000172 -0.001385 -0.000450 14 H 0.000130 -0.000055 -0.000063 15 C 0.085763 -0.006014 0.000526 16 H -0.013897 0.011033 -0.001603 17 H 0.008223 -0.002458 0.002026 18 H 0.020160 -0.012622 0.001828 19 O 8.985282 -0.165676 0.017381 20 O -0.165676 8.441074 0.172886 21 H 0.017381 0.172886 0.632098 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000367 0.001775 -0.001022 0.000627 -0.000473 -0.001206 2 C 0.001775 0.029155 0.006808 -0.007559 -0.025938 -0.005278 3 H -0.001022 0.006808 -0.001343 0.000995 -0.005037 -0.005480 4 H 0.000627 -0.007559 0.000995 -0.001279 0.004839 0.000559 5 C -0.000473 -0.025938 -0.005037 0.004839 0.080666 0.046384 6 C -0.001206 -0.005278 -0.005480 0.000559 0.046384 -0.045964 7 H -0.000665 -0.007149 -0.003189 0.001580 0.014149 0.029058 8 H 0.000465 0.001118 0.000379 -0.000348 -0.008559 0.015616 9 C 0.000969 0.001890 0.003064 0.001780 -0.061389 -0.128209 10 H 0.000338 0.004309 0.002449 -0.000482 -0.008004 -0.005163 11 C -0.000178 -0.001985 -0.000695 0.000307 0.001880 0.037509 12 H -0.000028 -0.000510 -0.000213 0.000054 0.001907 0.007006 13 H -0.000006 0.000958 0.000222 -0.000006 -0.004027 -0.002127 14 H -0.000014 -0.000546 -0.000199 0.000005 0.002071 0.002456 15 C 0.000092 0.006010 0.001654 -0.001418 -0.009790 -0.005056 16 H 0.000260 -0.000268 0.000678 -0.000546 -0.002924 -0.000541 17 H 0.000174 0.000583 0.000573 -0.000546 -0.003264 -0.001121 18 H -0.000487 -0.001434 -0.001538 0.002443 0.002520 0.000117 19 O -0.000930 0.004565 0.000486 -0.000314 -0.006198 -0.001988 20 O 0.000083 0.000545 0.000184 -0.000172 -0.000330 -0.001134 21 H 0.000013 0.000077 0.000021 0.000001 -0.000945 0.000182 7 8 9 10 11 12 1 H -0.000665 0.000465 0.000969 0.000338 -0.000178 -0.000028 2 C -0.007149 0.001118 0.001890 0.004309 -0.001985 -0.000510 3 H -0.003189 0.000379 0.003064 0.002449 -0.000695 -0.000213 4 H 0.001580 -0.000348 0.001780 -0.000482 0.000307 0.000054 5 C 0.014149 -0.008559 -0.061389 -0.008004 0.001880 0.001907 6 C 0.029058 0.015616 -0.128209 -0.005163 0.037509 0.007006 7 H 0.030753 0.002808 -0.026323 -0.002762 0.003044 0.000235 8 H 0.002808 0.013039 -0.044235 0.002792 0.005521 0.000165 9 C -0.026323 -0.044235 1.461750 -0.026813 -0.107790 -0.013276 10 H -0.002762 0.002792 -0.026813 -0.072676 0.001131 -0.000539 11 C 0.003044 0.005521 -0.107790 0.001131 -0.000763 0.020214 12 H 0.000235 0.000165 -0.013276 -0.000539 0.020214 0.028492 13 H -0.000420 0.000780 -0.004742 0.000227 0.005220 -0.003438 14 H 0.000346 -0.000045 0.003202 -0.002261 0.002718 0.001970 15 C -0.001370 0.002440 0.003707 0.000240 0.000812 -0.000655 16 H 0.000475 -0.000230 -0.004053 0.000275 0.002262 0.000231 17 H 0.000053 -0.000364 -0.004385 0.000182 0.000996 0.000058 18 H 0.000195 0.000029 0.004400 -0.000076 -0.000969 -0.000043 19 O -0.004539 0.001181 0.005271 0.000201 -0.000729 -0.000143 20 O -0.000399 -0.000653 0.000359 0.000066 -0.000006 -0.000005 21 H -0.000212 -0.000119 0.000148 0.000008 0.000028 -0.000004 13 14 15 16 17 18 1 H -0.000006 -0.000014 0.000092 0.000260 0.000174 -0.000487 2 C 0.000958 -0.000546 0.006010 -0.000268 0.000583 -0.001434 3 H 0.000222 -0.000199 0.001654 0.000678 0.000573 -0.001538 4 H -0.000006 0.000005 -0.001418 -0.000546 -0.000546 0.002443 5 C -0.004027 0.002071 -0.009790 -0.002924 -0.003264 0.002520 6 C -0.002127 0.002456 -0.005056 -0.000541 -0.001121 0.000117 7 H -0.000420 0.000346 -0.001370 0.000475 0.000053 0.000195 8 H 0.000780 -0.000045 0.002440 -0.000230 -0.000364 0.000029 9 C -0.004742 0.003202 0.003707 -0.004053 -0.004385 0.004400 10 H 0.000227 -0.002261 0.000240 0.000275 0.000182 -0.000076 11 C 0.005220 0.002718 0.000812 0.002262 0.000996 -0.000969 12 H -0.003438 0.001970 -0.000655 0.000231 0.000058 -0.000043 13 H 0.031701 -0.002464 0.002645 0.000506 0.000000 -0.000048 14 H -0.002464 0.002311 -0.000913 -0.000054 -0.000033 -0.000062 15 C 0.002645 -0.000913 0.021560 -0.000597 0.000433 -0.002667 16 H 0.000506 -0.000054 -0.000597 -0.004119 -0.000651 0.001652 17 H 0.000000 -0.000033 0.000433 -0.000651 0.004120 -0.001621 18 H -0.000048 -0.000062 -0.002667 0.001652 -0.001621 0.001847 19 O 0.000006 -0.000037 -0.001937 0.000398 0.000570 -0.002844 20 O 0.000057 -0.000005 0.000452 -0.000207 0.000209 0.000099 21 H -0.000007 0.000001 0.000065 0.000009 0.000090 -0.000046 19 20 21 1 H -0.000930 0.000083 0.000013 2 C 0.004565 0.000545 0.000077 3 H 0.000486 0.000184 0.000021 4 H -0.000314 -0.000172 0.000001 5 C -0.006198 -0.000330 -0.000945 6 C -0.001988 -0.001134 0.000182 7 H -0.004539 -0.000399 -0.000212 8 H 0.001181 -0.000653 -0.000119 9 C 0.005271 0.000359 0.000148 10 H 0.000201 0.000066 0.000008 11 C -0.000729 -0.000006 0.000028 12 H -0.000143 -0.000005 -0.000004 13 H 0.000006 0.000057 -0.000007 14 H -0.000037 -0.000005 0.000001 15 C -0.001937 0.000452 0.000065 16 H 0.000398 -0.000207 0.000009 17 H 0.000570 0.000209 0.000090 18 H -0.002844 0.000099 -0.000046 19 O 0.012317 -0.001104 0.000194 20 O -0.001104 0.001810 0.000837 21 H 0.000194 0.000837 -0.000705 Mulliken charges and spin densities: 1 2 1 H 0.259865 0.000154 2 C -1.229434 0.007125 3 H 0.330253 -0.001202 4 H 0.237405 0.000521 5 C 2.018778 0.017540 6 C -0.591590 -0.064381 7 H 0.296552 0.035669 8 H 0.231943 -0.008217 9 C -0.588812 1.065325 10 H 0.337924 -0.106561 11 C -0.867650 -0.031473 12 H 0.289329 0.041479 13 H 0.299102 0.025038 14 H 0.227736 0.008447 15 C -1.308246 0.015707 16 H 0.344924 -0.007445 17 H 0.321283 -0.003943 18 H 0.167558 0.001469 19 O -0.612307 0.004425 20 O -0.318325 0.000687 21 H 0.153710 -0.000366 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.401911 0.006598 5 C 2.018778 0.017540 6 C -0.063095 -0.036929 9 C -0.250888 0.958765 11 C -0.051482 0.043492 15 C -0.474480 0.005789 19 O -0.612307 0.004425 20 O -0.164615 0.000320 Electronic spatial extent (au): = 1161.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6278 Y= -0.0105 Z= -0.7637 Tot= 1.7980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0565 YY= -48.3686 ZZ= -49.6769 XY= 0.2945 XZ= 2.1266 YZ= 2.6818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0225 YY= 2.6654 ZZ= 1.3571 XY= 0.2945 XZ= 2.1266 YZ= 2.6818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6278 YYY= -11.3057 ZZZ= -3.8955 XYY= -8.2414 XXY= -1.0520 XXZ= -2.3359 XZZ= -10.7236 YZZ= -4.8363 YYZ= -7.1203 XYZ= -6.6410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -919.4538 YYYY= -361.7309 ZZZZ= -256.2565 XXXY= 17.3375 XXXZ= 15.0066 YYYX= 22.2801 YYYZ= 13.8600 ZZZX= 9.8145 ZZZY= 3.6409 XXYY= -202.3845 XXZZ= -190.5976 YYZZ= -97.1711 XXYZ= 15.4775 YYXZ= 10.9436 ZZXY= 10.2326 N-N= 4.133291925685D+02 E-N=-1.729224696365D+03 KE= 3.844606210160D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00015 0.67874 0.24219 0.22640 2 C(13) -0.00033 -0.37016 -0.13208 -0.12347 3 H(1) 0.00009 0.38422 0.13710 0.12816 4 H(1) -0.00009 -0.39177 -0.13979 -0.13068 5 C(13) 0.05555 62.45208 22.28446 20.83177 6 C(13) -0.02798 -31.45420 -11.22364 -10.49199 7 H(1) 0.01259 56.26199 20.07567 18.76698 8 H(1) 0.00276 12.35211 4.40754 4.12022 9 C(13) 0.02945 33.10216 11.81167 11.04169 10 H(1) -0.01381 -61.74150 -22.03090 -20.59475 11 C(13) -0.02822 -31.71985 -11.31843 -10.58060 12 H(1) 0.02516 112.45274 40.12593 37.51020 13 H(1) 0.01932 86.37606 30.82112 28.81195 14 H(1) 0.00093 4.15958 1.48424 1.38749 15 C(13) -0.00175 -1.96712 -0.70192 -0.65616 16 H(1) 0.00027 1.19128 0.42508 0.39737 17 H(1) 0.00036 1.62948 0.58144 0.54353 18 H(1) -0.00007 -0.30292 -0.10809 -0.10104 19 O(17) -0.00011 0.06437 0.02297 0.02147 20 O(17) 0.00026 -0.15879 -0.05666 -0.05297 21 H(1) -0.00005 -0.20530 -0.07325 -0.06848 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002263 0.000070 -0.002333 2 Atom 0.007431 -0.000568 -0.006862 3 Atom 0.001961 0.005179 -0.007140 4 Atom 0.002159 0.000154 -0.002313 5 Atom 0.027643 -0.019487 -0.008157 6 Atom 0.010798 -0.008848 -0.001950 7 Atom 0.009138 -0.007735 -0.001404 8 Atom 0.003991 0.003017 -0.007008 9 Atom -0.405983 -0.245784 0.651768 10 Atom -0.056526 0.057414 -0.000888 11 Atom -0.003850 -0.003336 0.007186 12 Atom -0.000564 0.008738 -0.008174 13 Atom -0.005478 -0.000405 0.005884 14 Atom 0.010899 -0.008607 -0.002292 15 Atom 0.005471 -0.006601 0.001130 16 Atom -0.000434 -0.007996 0.008429 17 Atom 0.000729 -0.001593 0.000864 18 Atom 0.001735 -0.002813 0.001078 19 Atom 0.033683 -0.019454 -0.014229 20 Atom 0.004363 0.000253 -0.004616 21 Atom 0.001632 -0.000346 -0.001286 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004153 0.001934 -0.001629 2 Atom -0.002377 0.000608 0.001502 3 Atom -0.008739 -0.000882 0.002200 4 Atom -0.002903 -0.001101 0.000890 5 Atom -0.034008 -0.044781 0.025580 6 Atom 0.007001 0.002036 0.005133 7 Atom 0.003158 0.011736 0.001465 8 Atom 0.012868 0.000603 0.000660 9 Atom -0.216304 -0.431961 0.611198 10 Atom 0.025798 -0.035045 -0.016984 11 Atom -0.012565 0.002737 -0.000035 12 Atom -0.011619 0.003063 -0.002158 13 Atom -0.003273 0.004978 -0.011990 14 Atom -0.004012 0.009047 -0.001318 15 Atom 0.004534 -0.002145 0.002234 16 Atom -0.000002 -0.009166 0.001283 17 Atom 0.002140 -0.003843 -0.003289 18 Atom -0.000397 -0.003272 0.000621 19 Atom -0.000376 -0.017717 -0.002337 20 Atom -0.005796 -0.002487 0.001933 21 Atom 0.002192 0.000530 0.000486 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.714 -0.612 -0.572 0.3385 0.7255 0.5993 1 H(1) Bbb -0.0030 -1.599 -0.570 -0.533 -0.5580 -0.3580 0.7486 Bcc 0.0062 3.313 1.182 1.105 0.7576 -0.5878 0.2837 Baa -0.0073 -0.978 -0.349 -0.326 -0.0793 -0.2440 0.9665 2 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.2508 0.9335 0.2562 Bcc 0.0081 1.085 0.387 0.362 0.9648 -0.2627 0.0128 Baa -0.0076 -4.068 -1.452 -1.357 -0.1622 -0.2736 0.9481 3 H(1) Bbb -0.0051 -2.715 -0.969 -0.906 0.7576 0.5811 0.2973 Bcc 0.0127 6.783 2.420 2.263 -0.6323 0.7665 0.1130 Baa -0.0026 -1.396 -0.498 -0.466 0.0941 -0.2139 0.9723 4 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.5981 0.7929 0.1166 Bcc 0.0045 2.412 0.861 0.804 0.7959 -0.5705 -0.2026 Baa -0.0403 -5.409 -1.930 -1.804 0.1827 -0.6295 0.7553 5 C(13) Bbb -0.0364 -4.890 -1.745 -1.631 0.6319 0.6637 0.4003 Bcc 0.0767 10.299 3.675 3.435 0.7532 -0.4041 -0.5190 Baa -0.0128 -1.723 -0.615 -0.575 -0.2327 0.8957 -0.3788 6 C(13) Bbb -0.0010 -0.136 -0.049 -0.045 -0.3290 0.2941 0.8974 Bcc 0.0139 1.859 0.663 0.620 0.9152 0.3334 0.2262 Baa -0.0092 -4.923 -1.757 -1.642 -0.5383 0.4243 0.7282 7 H(1) Bbb -0.0080 -4.260 -1.520 -1.421 0.1277 0.8951 -0.4271 Bcc 0.0172 9.182 3.276 3.063 0.8330 0.1369 0.5360 Baa -0.0094 -5.002 -1.785 -1.669 -0.6928 0.7207 -0.0246 8 H(1) Bbb -0.0070 -3.756 -1.340 -1.253 -0.0445 -0.0087 0.9990 Bcc 0.0164 8.758 3.125 2.922 0.7198 0.6932 0.0380 Baa -0.5603 -75.186 -26.828 -25.079 0.8817 -0.2123 0.4213 9 C(13) Bbb -0.5544 -74.399 -26.547 -24.817 0.3618 0.8774 -0.3150 Bcc 1.1147 149.585 53.376 49.896 -0.3028 0.4302 0.8505 Baa -0.0755 -40.260 -14.366 -13.429 0.9086 -0.1255 0.3984 10 H(1) Bbb 0.0037 1.973 0.704 0.658 -0.3151 0.4204 0.8509 Bcc 0.0718 38.287 13.662 12.771 0.2743 0.8986 -0.3424 Baa -0.0163 -2.190 -0.781 -0.731 0.7163 0.6929 -0.0824 11 C(13) Bbb 0.0061 0.813 0.290 0.271 -0.3354 0.4454 0.8301 Bcc 0.0103 1.377 0.491 0.459 0.6119 -0.5670 0.5514 Baa -0.0099 -5.263 -1.878 -1.756 -0.6137 -0.2986 0.7309 12 H(1) Bbb -0.0072 -3.855 -1.376 -1.286 0.5554 0.4946 0.6684 Bcc 0.0171 9.118 3.254 3.042 -0.5611 0.8162 -0.1377 Baa -0.0097 -5.190 -1.852 -1.731 -0.1567 0.7585 0.6325 13 H(1) Bbb -0.0070 -3.733 -1.332 -1.245 0.9532 0.2838 -0.1042 Bcc 0.0167 8.923 3.184 2.976 0.2585 -0.5866 0.7675 Baa -0.0095 -5.050 -1.802 -1.685 0.2512 0.9576 -0.1409 14 H(1) Bbb -0.0067 -3.594 -1.283 -1.199 -0.4007 0.2354 0.8855 Bcc 0.0162 8.644 3.085 2.883 0.8811 -0.1660 0.4428 Baa -0.0089 -1.195 -0.426 -0.399 -0.3261 0.9056 -0.2713 15 C(13) Bbb 0.0016 0.216 0.077 0.072 0.1339 0.3284 0.9350 Bcc 0.0073 0.979 0.349 0.327 0.9358 0.2686 -0.2283 Baa -0.0083 -4.412 -1.574 -1.472 -0.2376 0.9498 -0.2034 16 H(1) Bbb -0.0060 -3.181 -1.135 -1.061 0.8145 0.3089 0.4912 Bcc 0.0142 7.594 2.710 2.533 -0.5294 0.0489 0.8470 Baa -0.0040 -2.118 -0.756 -0.706 0.2092 0.7230 0.6584 17 H(1) Bbb -0.0025 -1.342 -0.479 -0.448 0.7672 -0.5388 0.3479 Bcc 0.0065 3.460 1.235 1.154 -0.6063 -0.4324 0.6675 Baa -0.0029 -1.556 -0.555 -0.519 -0.0556 0.9787 -0.1976 18 H(1) Bbb -0.0018 -0.985 -0.351 -0.328 0.6742 0.1828 0.7156 Bcc 0.0048 2.540 0.907 0.847 0.7365 -0.0935 -0.6700 Baa -0.0221 1.601 0.571 0.534 0.2315 0.6595 0.7151 19 O(17) Bbb -0.0174 1.259 0.449 0.420 -0.2112 0.7517 -0.6248 Bcc 0.0395 -2.860 -1.021 -0.954 0.9496 0.0064 -0.3133 Baa -0.0053 0.387 0.138 0.129 0.1273 -0.2034 0.9708 20 O(17) Bbb -0.0038 0.277 0.099 0.092 0.5933 0.7999 0.0899 Bcc 0.0092 -0.664 -0.237 -0.221 0.7949 -0.5645 -0.2225 Baa -0.0018 -0.959 -0.342 -0.320 -0.4852 0.8275 -0.2827 21 H(1) Bbb -0.0014 -0.727 -0.260 -0.243 -0.2827 0.1574 0.9462 Bcc 0.0032 1.686 0.602 0.562 0.8274 0.5390 0.1575 --------------------------------------------------------------------------------- 1\1\GINC-NODE144\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M014\\0,2\H,-0.8540980 123,2.0300211686,-1.3264500744\C,-0.6824976285,1.869043843,-0.26223735 69\H,0.2345380789,2.3812195798,0.0248971255\H,-1.5119236308,2.30334900 32,0.2943505497\C,-0.5592864663,0.38430176,0.0466809412\C,0.5518144298 ,-0.2768160035,-0.8018373143\H,0.2853766559,-0.109915212,-1.851021639\ H,0.5113132969,-1.3527048836,-0.6172625149\C,1.9256161767,0.2210028495 ,-0.5288406981\H,2.224298734,1.1786872553,-0.933179955\C,2.9003224559, -0.5751987928,0.2586174724\H,3.1833066752,-1.4957791218,-0.2678704881\ H,2.4771516649,-0.8966964373,1.2166636592\H,3.8138555305,-0.0193084713 ,0.4629787902\C,-0.3558189371,0.1467573949,1.5359563653\H,0.5684457894 ,0.6218833176,1.8646404858\H,-0.2965214016,-0.9175534804,1.7558583986\ H,-1.1859682692,0.5722317122,2.0989112217\O,-1.8418940474,-0.114751364 2,-0.3691415441\O,-1.9415905961,-1.5071710307,-0.0812231157\H,-1.91679 54986,-1.8840040867,-0.965604309\\Version=EM64L-G09RevD.01\State=2-A\H F=-386.7953872\S2=0.755015\S2-1=0.\S2A=0.750019\RMSD=2.293e-09\RMSF=2. 535e-06\Dipole=0.6440194,-0.0036362,-0.2926588\Quadrupole=-3.0319698,2 .0705937,0.9613761,0.1743539,1.5076572,1.9904646\PG=C01 [X(C6H13O2)]\\ @ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 6 days 14 hours 5 minutes 49.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 06:14:17 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-p14-avtz.chk" ---- M014 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.8540980123,2.0300211686,-1.3264500744 C,0,-0.6824976285,1.869043843,-0.2622373569 H,0,0.2345380789,2.3812195798,0.0248971255 H,0,-1.5119236308,2.3033490032,0.2943505497 C,0,-0.5592864663,0.38430176,0.0466809412 C,0,0.5518144298,-0.2768160035,-0.8018373143 H,0,0.2853766559,-0.109915212,-1.851021639 H,0,0.5113132969,-1.3527048836,-0.6172625149 C,0,1.9256161767,0.2210028495,-0.5288406981 H,0,2.224298734,1.1786872553,-0.933179955 C,0,2.9003224559,-0.5751987928,0.2586174724 H,0,3.1833066752,-1.4957791218,-0.2678704881 H,0,2.4771516649,-0.8966964373,1.2166636592 H,0,3.8138555305,-0.0193084713,0.4629787902 C,0,-0.3558189371,0.1467573949,1.5359563653 H,0,0.5684457894,0.6218833176,1.8646404858 H,0,-0.2965214016,-0.9175534804,1.7558583986 H,0,-1.1859682692,0.5722317122,2.0989112217 O,0,-1.8418940474,-0.1147513642,-0.3691415441 O,0,-1.9415905961,-1.5071710307,-0.0812231157 H,0,-1.9167954986,-1.8840040867,-0.965604309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5215 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5465 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5218 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4377 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0924 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4865 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0816 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4846 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.09 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4254 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9616 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6989 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6732 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8007 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.603 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7093 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3046 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.3425 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.2136 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 101.991 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9729 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.5041 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.3739 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.5988 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.56 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.8389 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6333 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.4695 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4558 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.8869 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 121.6393 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.4618 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.3861 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5687 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 112.1248 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.8379 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.5744 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.0465 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.9042 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.9561 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.0493 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6104 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6664 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6013 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.0638 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.2585 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.8549 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.5128 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -60.853 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.1699 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.4624 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.1221 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.2355 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.1322 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.5276 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -58.4651 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -173.6713 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 64.225 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 176.3251 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 61.1189 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -60.9848 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 53.5612 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -61.645 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 176.2513 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.4695 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 178.3904 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.1665 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 63.8113 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -56.3288 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -176.5526 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -173.9197 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 65.9402 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.2837 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -176.7473 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 65.2223 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -58.4868 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -77.06 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 104.2049 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 43.5233 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -135.2118 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 161.8684 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -16.8667 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 66.036 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -51.9965 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -173.3493 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -112.692 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 129.2755 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 7.9228 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -109.798 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 -0.854098 2.030021 -1.326450 2 6 0 -0.682498 1.869044 -0.262237 3 1 0 0.234538 2.381220 0.024897 4 1 0 -1.511924 2.303349 0.294351 5 6 0 -0.559286 0.384302 0.046681 6 6 0 0.551814 -0.276816 -0.801837 7 1 0 0.285377 -0.109915 -1.851022 8 1 0 0.511313 -1.352705 -0.617263 9 6 0 1.925616 0.221003 -0.528841 10 1 0 2.224299 1.178687 -0.933180 11 6 0 2.900322 -0.575199 0.258617 12 1 0 3.183307 -1.495779 -0.267870 13 1 0 2.477152 -0.896696 1.216664 14 1 0 3.813856 -0.019308 0.462979 15 6 0 -0.355819 0.146757 1.535956 16 1 0 0.568446 0.621883 1.864640 17 1 0 -0.296521 -0.917553 1.755858 18 1 0 -1.185968 0.572232 2.098911 19 8 0 -1.841894 -0.114751 -0.369142 20 8 0 -1.941591 -1.507171 -0.081223 21 1 0 -1.916795 -1.884004 -0.965604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089912 0.000000 3 H 1.770482 1.088910 0.000000 4 H 1.770434 1.089201 1.768841 0.000000 5 C 2.163515 1.521536 2.149026 2.156757 0.000000 6 C 2.751964 2.533655 2.801662 3.481077 1.546482 7 H 2.480505 2.716118 3.118879 3.695505 2.135177 8 H 3.716198 3.454112 3.798837 4.276828 2.145739 9 C 3.411091 3.096671 2.798733 4.102498 2.555902 10 H 3.218067 3.062062 2.514586 4.090361 3.056063 11 C 4.836867 4.368319 3.987661 5.268323 3.596450 12 H 5.463744 5.125086 4.879761 6.065860 4.200077 13 H 5.111783 4.451949 4.146608 5.196506 3.497109 14 H 5.402925 4.930416 4.331970 5.812667 4.411414 15 C 3.462418 2.511273 2.761276 2.743912 1.521765 16 H 3.766901 2.764756 2.567375 3.101786 2.152487 17 H 4.301129 3.462198 3.762998 3.739976 2.164523 18 H 3.737431 2.740479 3.097065 2.521796 2.153996 19 O 2.547985 2.300233 3.270582 2.529093 1.437722 20 O 3.904479 3.607895 4.457172 3.853016 2.346230 21 H 4.071748 4.012927 4.878674 4.391507 2.830683 6 7 8 9 10 6 C 0.000000 7 H 1.095277 0.000000 8 H 1.092358 1.765711 0.000000 9 C 1.486500 2.132617 2.117694 0.000000 10 H 2.221023 2.502468 3.072795 1.081601 0.000000 11 C 2.594048 3.391903 2.660648 1.484614 2.225647 12 H 2.948855 3.581199 2.698535 2.144115 2.918065 13 H 2.857538 3.851441 2.726857 2.144814 2.998830 14 H 3.508131 4.220542 3.721781 2.146370 2.431284 15 C 2.543323 3.456679 2.763450 3.077961 3.717327 16 H 2.813901 3.797605 3.172082 2.780534 3.298436 17 H 2.769842 3.741720 2.544338 3.384384 4.240246 18 H 3.486418 4.269912 3.736810 4.087836 4.603399 19 O 2.437895 2.592542 2.670520 3.785811 4.304073 20 O 2.872303 3.169210 2.515539 4.259370 5.029344 21 H 2.950239 2.963261 2.509847 4.402947 5.150708 11 12 13 14 15 11 C 0.000000 12 H 1.097605 0.000000 13 H 1.095576 1.749685 0.000000 14 H 1.088724 1.764001 1.767662 0.000000 15 C 3.571452 4.298503 3.035863 4.308717 0.000000 16 H 3.074079 3.983666 2.523711 3.592835 1.089974 17 H 3.546653 4.066820 2.825673 4.401543 1.088407 18 H 4.626127 5.382275 4.044077 5.293811 1.089539 19 O 4.805696 5.212498 4.666945 5.717433 2.430268 20 O 4.942488 5.128308 4.645694 5.969510 2.804536 21 H 5.139681 5.162228 5.004382 6.193408 3.580286 16 17 18 19 20 16 H 0.000000 17 H 1.769143 0.000000 18 H 1.770683 1.768689 0.000000 19 O 3.367811 2.747416 2.644517 0.000000 20 O 3.823551 2.535502 3.106102 1.425366 0.000000 21 H 4.523956 3.311446 3.994804 1.868591 0.961638 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 -0.847117 2.065785 -1.267197 2 6 0 -0.664584 1.880357 -0.208798 3 1 0 0.261254 2.376655 0.077973 4 1 0 -1.482608 2.311360 0.366903 5 6 0 -0.553645 0.388155 0.067054 6 6 0 0.540104 -0.266322 -0.808719 7 1 0 0.262988 -0.074299 -1.850816 8 1 0 0.490258 -1.345420 -0.646517 9 6 0 1.922326 0.211138 -0.541932 10 1 0 2.226432 1.174046 -0.929474 11 6 0 2.897744 -0.611848 0.216575 12 1 0 3.164536 -1.523905 -0.332709 13 1 0 2.482594 -0.949254 1.172658 14 1 0 3.819563 -0.070046 0.421568 15 6 0 -0.335006 0.116782 1.548378 16 1 0 0.598158 0.575078 1.875814 17 1 0 -0.284520 -0.952540 1.744931 18 1 0 -1.153772 0.538828 2.130266 19 8 0 -1.846401 -0.088449 -0.343650 20 8 0 -1.957600 -1.485571 -0.084127 21 1 0 -1.947393 -1.843695 -0.976534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8736340 1.3195870 1.1707042 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 413.3429275887 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 = 413.3291925685 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p14-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) = -386.795387229 A.U. after 1 cycles NFock= 1 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 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 0.99393586D+02 **** Warning!!: The largest beta MO coefficient is 0.10363211D+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= 6.66D+01 1.48D+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= 6.37D+00 2.97D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.24D-01 6.60D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 5.59D-03 7.73D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 5.91D-05 8.05D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 5.10D-07 4.28D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 5.01D-09 4.82D-06. 42 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 4.53D-11 4.22D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.16D-13 4.18D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 4.23D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 66 vectors. Isotropic polarizability for W= 0.000000 85.63 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 -- -19.30570 -19.30533 -10.34880 -10.29392 -10.28425 Alpha occ. eigenvalues -- -10.28066 -10.27596 -10.26936 -1.23002 -1.01951 Alpha occ. eigenvalues -- -0.90771 -0.85647 -0.79450 -0.79172 -0.69425 Alpha occ. eigenvalues -- -0.64725 -0.60859 -0.57909 -0.55952 -0.54744 Alpha occ. eigenvalues -- -0.52367 -0.50102 -0.48999 -0.48257 -0.47477 Alpha occ. eigenvalues -- -0.46633 -0.44466 -0.43712 -0.43125 -0.41625 Alpha occ. eigenvalues -- -0.38263 -0.35438 -0.26653 Alpha virt. eigenvalues -- 0.02813 0.03399 0.03706 0.04007 0.05156 Alpha virt. eigenvalues -- 0.05541 0.05558 0.05752 0.06063 0.07749 Alpha virt. eigenvalues -- 0.07995 0.08298 0.08770 0.09764 0.10465 Alpha virt. eigenvalues -- 0.11279 0.11570 0.11732 0.12199 0.12429 Alpha virt. eigenvalues -- 0.13365 0.13509 0.13744 0.14111 0.14549 Alpha virt. eigenvalues -- 0.14715 0.14944 0.15626 0.16071 0.16422 Alpha virt. eigenvalues -- 0.17233 0.17638 0.18053 0.18632 0.18846 Alpha virt. eigenvalues -- 0.19645 0.20573 0.20635 0.21653 0.22327 Alpha virt. eigenvalues -- 0.23083 0.23291 0.24125 0.24435 0.25154 Alpha virt. eigenvalues -- 0.25605 0.25912 0.26831 0.27239 0.27445 Alpha virt. eigenvalues -- 0.28196 0.28470 0.29298 0.29418 0.29670 Alpha virt. eigenvalues -- 0.30253 0.31156 0.31421 0.31805 0.32568 Alpha virt. eigenvalues -- 0.32713 0.33291 0.33853 0.33986 0.34548 Alpha virt. eigenvalues -- 0.35466 0.36045 0.36194 0.36342 0.36914 Alpha virt. eigenvalues -- 0.37930 0.38303 0.38714 0.39338 0.39487 Alpha virt. eigenvalues -- 0.39719 0.40681 0.40963 0.41168 0.41254 Alpha virt. eigenvalues -- 0.42107 0.42308 0.42779 0.43117 0.43669 Alpha virt. eigenvalues -- 0.43820 0.44454 0.44910 0.45327 0.45678 Alpha virt. eigenvalues -- 0.46116 0.46665 0.46889 0.47091 0.47996 Alpha virt. eigenvalues -- 0.48739 0.49169 0.49746 0.49845 0.50040 Alpha virt. eigenvalues -- 0.51335 0.51923 0.52235 0.52820 0.53426 Alpha virt. eigenvalues -- 0.53812 0.54139 0.54306 0.55147 0.55744 Alpha virt. eigenvalues -- 0.56209 0.56460 0.57045 0.57451 0.58616 Alpha virt. eigenvalues -- 0.59056 0.59749 0.60202 0.61176 0.61691 Alpha virt. eigenvalues -- 0.62414 0.63199 0.63322 0.63816 0.64541 Alpha virt. eigenvalues -- 0.64604 0.65715 0.66853 0.67331 0.67721 Alpha virt. eigenvalues -- 0.68674 0.69324 0.69597 0.70740 0.71501 Alpha virt. eigenvalues -- 0.72983 0.73588 0.74001 0.74966 0.75170 Alpha virt. eigenvalues -- 0.76268 0.76639 0.77518 0.78230 0.78673 Alpha virt. eigenvalues -- 0.79346 0.79965 0.80284 0.80697 0.81421 Alpha virt. eigenvalues -- 0.81799 0.82361 0.83038 0.84260 0.84677 Alpha virt. eigenvalues -- 0.85169 0.85585 0.86150 0.86429 0.87164 Alpha virt. eigenvalues -- 0.87852 0.88680 0.89919 0.90179 0.91033 Alpha virt. eigenvalues -- 0.91336 0.92190 0.92967 0.93600 0.93860 Alpha virt. eigenvalues -- 0.94230 0.94682 0.95017 0.95467 0.96190 Alpha virt. eigenvalues -- 0.96628 0.97150 0.97703 0.98132 0.98291 Alpha virt. eigenvalues -- 0.99385 1.00506 1.01039 1.01951 1.02243 Alpha virt. eigenvalues -- 1.02654 1.03624 1.04422 1.04652 1.05404 Alpha virt. eigenvalues -- 1.05922 1.06597 1.07822 1.08392 1.09261 Alpha virt. eigenvalues -- 1.10203 1.10730 1.11338 1.11867 1.12239 Alpha virt. eigenvalues -- 1.13657 1.14173 1.14620 1.15403 1.15467 Alpha virt. eigenvalues -- 1.16187 1.17750 1.18266 1.18982 1.19136 Alpha virt. eigenvalues -- 1.20683 1.21130 1.21744 1.22383 1.22882 Alpha virt. eigenvalues -- 1.23179 1.24379 1.24548 1.25788 1.26408 Alpha virt. eigenvalues -- 1.26794 1.27912 1.28424 1.29403 1.30255 Alpha virt. eigenvalues -- 1.30931 1.31454 1.32787 1.33354 1.34717 Alpha virt. eigenvalues -- 1.34991 1.36221 1.36310 1.36901 1.37079 Alpha virt. eigenvalues -- 1.37778 1.39437 1.40427 1.41665 1.41995 Alpha virt. eigenvalues -- 1.42785 1.43504 1.43822 1.44425 1.45579 Alpha virt. eigenvalues -- 1.46198 1.46586 1.47377 1.48650 1.49212 Alpha virt. eigenvalues -- 1.50344 1.51265 1.51706 1.52702 1.53736 Alpha virt. eigenvalues -- 1.54274 1.55378 1.55597 1.56179 1.56443 Alpha virt. eigenvalues -- 1.57011 1.57995 1.59161 1.59728 1.60200 Alpha virt. eigenvalues -- 1.60719 1.61004 1.61502 1.63580 1.63814 Alpha virt. eigenvalues -- 1.64414 1.65060 1.65828 1.66337 1.66931 Alpha virt. eigenvalues -- 1.68234 1.68675 1.68916 1.70066 1.70818 Alpha virt. eigenvalues -- 1.71052 1.71478 1.72555 1.74016 1.74823 Alpha virt. eigenvalues -- 1.75153 1.75532 1.76860 1.77224 1.77827 Alpha virt. eigenvalues -- 1.79801 1.79855 1.81109 1.81457 1.82244 Alpha virt. eigenvalues -- 1.82675 1.84066 1.85534 1.85888 1.86546 Alpha virt. eigenvalues -- 1.86832 1.87801 1.89275 1.89557 1.90370 Alpha virt. eigenvalues -- 1.91902 1.92450 1.92723 1.94710 1.94981 Alpha virt. eigenvalues -- 1.95293 1.96709 1.97344 1.98094 1.99537 Alpha virt. eigenvalues -- 2.00253 2.02049 2.03073 2.03866 2.05340 Alpha virt. eigenvalues -- 2.06054 2.07184 2.08028 2.09665 2.09752 Alpha virt. eigenvalues -- 2.10346 2.12438 2.12785 2.13580 2.14114 Alpha virt. eigenvalues -- 2.15461 2.16064 2.16827 2.17896 2.18482 Alpha virt. eigenvalues -- 2.19955 2.20984 2.22724 2.23676 2.24626 Alpha virt. eigenvalues -- 2.25518 2.27432 2.28110 2.29460 2.29951 Alpha virt. eigenvalues -- 2.30792 2.31581 2.32403 2.34957 2.35603 Alpha virt. eigenvalues -- 2.36976 2.38320 2.40098 2.41729 2.41951 Alpha virt. eigenvalues -- 2.42594 2.42923 2.46099 2.47804 2.49672 Alpha virt. eigenvalues -- 2.52578 2.52862 2.56000 2.58200 2.58772 Alpha virt. eigenvalues -- 2.61146 2.62030 2.64097 2.66540 2.70191 Alpha virt. eigenvalues -- 2.72311 2.72725 2.75732 2.77277 2.79506 Alpha virt. eigenvalues -- 2.82611 2.84089 2.88185 2.89811 2.94317 Alpha virt. eigenvalues -- 2.96162 3.00324 3.03216 3.05007 3.05802 Alpha virt. eigenvalues -- 3.09050 3.10739 3.13878 3.16601 3.17767 Alpha virt. eigenvalues -- 3.19317 3.20745 3.23105 3.23678 3.24875 Alpha virt. eigenvalues -- 3.26104 3.28562 3.30858 3.31168 3.33221 Alpha virt. eigenvalues -- 3.34656 3.36378 3.37691 3.38493 3.40359 Alpha virt. eigenvalues -- 3.41274 3.42663 3.44019 3.44416 3.45293 Alpha virt. eigenvalues -- 3.46077 3.48001 3.48875 3.50843 3.51934 Alpha virt. eigenvalues -- 3.52502 3.54324 3.55249 3.56022 3.56995 Alpha virt. eigenvalues -- 3.57851 3.58836 3.59281 3.61661 3.62194 Alpha virt. eigenvalues -- 3.63061 3.64089 3.65717 3.67032 3.68172 Alpha virt. eigenvalues -- 3.68464 3.68975 3.70553 3.70767 3.72234 Alpha virt. eigenvalues -- 3.73138 3.74064 3.75959 3.76144 3.77941 Alpha virt. eigenvalues -- 3.79758 3.81003 3.81491 3.82513 3.82948 Alpha virt. eigenvalues -- 3.83988 3.85099 3.86779 3.88367 3.89601 Alpha virt. eigenvalues -- 3.91400 3.91828 3.92546 3.93600 3.95120 Alpha virt. eigenvalues -- 3.95311 3.97023 3.97833 3.98014 3.99101 Alpha virt. eigenvalues -- 4.00225 4.02012 4.04019 4.04992 4.05598 Alpha virt. eigenvalues -- 4.07949 4.08441 4.09573 4.11607 4.13231 Alpha virt. eigenvalues -- 4.13996 4.14961 4.15611 4.17884 4.17946 Alpha virt. eigenvalues -- 4.21469 4.21622 4.21984 4.23809 4.24405 Alpha virt. eigenvalues -- 4.25592 4.27935 4.28154 4.29838 4.31468 Alpha virt. eigenvalues -- 4.32223 4.33667 4.35671 4.36866 4.40653 Alpha virt. eigenvalues -- 4.42322 4.42579 4.43445 4.44482 4.46138 Alpha virt. eigenvalues -- 4.48734 4.49497 4.51093 4.53813 4.54206 Alpha virt. eigenvalues -- 4.54986 4.56556 4.57801 4.58903 4.61690 Alpha virt. eigenvalues -- 4.62545 4.64295 4.64659 4.66134 4.66710 Alpha virt. eigenvalues -- 4.67280 4.68693 4.69181 4.71210 4.73044 Alpha virt. eigenvalues -- 4.74074 4.74911 4.77301 4.77911 4.81253 Alpha virt. eigenvalues -- 4.82102 4.83413 4.84824 4.86641 4.88623 Alpha virt. eigenvalues -- 4.89395 4.90634 4.92488 4.95523 4.96173 Alpha virt. eigenvalues -- 4.97975 5.00151 5.00750 5.02114 5.03576 Alpha virt. eigenvalues -- 5.05333 5.05744 5.08400 5.09139 5.11379 Alpha virt. eigenvalues -- 5.12153 5.13729 5.13891 5.15443 5.15890 Alpha virt. eigenvalues -- 5.17508 5.20070 5.21671 5.24186 5.24728 Alpha virt. eigenvalues -- 5.24928 5.25603 5.29520 5.30654 5.31448 Alpha virt. eigenvalues -- 5.32684 5.34037 5.36142 5.37585 5.40344 Alpha virt. eigenvalues -- 5.41118 5.43163 5.44463 5.46497 5.48141 Alpha virt. eigenvalues -- 5.50738 5.52568 5.54025 5.56718 5.59007 Alpha virt. eigenvalues -- 5.59399 5.63549 5.66329 5.68760 5.70102 Alpha virt. eigenvalues -- 5.74149 5.83899 5.85200 5.86234 5.88601 Alpha virt. eigenvalues -- 5.88873 5.91483 5.94093 5.95774 5.97754 Alpha virt. eigenvalues -- 5.99599 6.02616 6.04335 6.08773 6.10002 Alpha virt. eigenvalues -- 6.11765 6.14419 6.22901 6.33541 6.35370 Alpha virt. eigenvalues -- 6.38536 6.40713 6.47757 6.53298 6.53938 Alpha virt. eigenvalues -- 6.56989 6.63115 6.65878 6.68578 6.69922 Alpha virt. eigenvalues -- 6.71744 6.76934 6.77420 6.79557 6.86137 Alpha virt. eigenvalues -- 6.94797 6.95086 6.99195 7.02465 7.05265 Alpha virt. eigenvalues -- 7.13814 7.15683 7.21943 7.32360 7.42637 Alpha virt. eigenvalues -- 7.54417 7.64660 7.79422 7.87267 8.26591 Alpha virt. eigenvalues -- 8.43307 15.40834 15.71250 16.42331 17.16276 Alpha virt. eigenvalues -- 17.45458 18.01989 18.73514 19.79843 Beta occ. eigenvalues -- -19.30556 -19.30529 -10.34759 -10.28509 -10.28285 Beta occ. eigenvalues -- -10.28141 -10.27594 -10.26932 -1.22974 -1.01878 Beta occ. eigenvalues -- -0.89661 -0.84747 -0.79312 -0.79047 -0.68019 Beta occ. eigenvalues -- -0.63638 -0.60690 -0.57528 -0.55560 -0.54389 Beta occ. eigenvalues -- -0.52009 -0.49246 -0.48473 -0.47818 -0.47375 Beta occ. eigenvalues -- -0.46448 -0.44225 -0.43284 -0.42586 -0.41393 Beta occ. eigenvalues -- -0.38211 -0.34982 Beta virt. eigenvalues -- 0.01980 0.03158 0.03581 0.03945 0.04220 Beta virt. eigenvalues -- 0.05461 0.05801 0.05884 0.05934 0.06279 Beta virt. eigenvalues -- 0.08017 0.08220 0.08547 0.08958 0.10007 Beta virt. eigenvalues -- 0.10602 0.11438 0.11837 0.11885 0.12445 Beta virt. eigenvalues -- 0.12538 0.13615 0.13784 0.13905 0.14234 Beta virt. eigenvalues -- 0.14764 0.14900 0.15112 0.15903 0.16317 Beta virt. eigenvalues -- 0.16575 0.17549 0.17866 0.18224 0.18781 Beta virt. eigenvalues -- 0.19072 0.19793 0.20703 0.20830 0.21837 Beta virt. eigenvalues -- 0.22459 0.23283 0.23612 0.24287 0.24579 Beta virt. eigenvalues -- 0.25317 0.25829 0.26149 0.27026 0.27369 Beta virt. eigenvalues -- 0.27610 0.28371 0.28683 0.29441 0.29800 Beta virt. eigenvalues -- 0.29988 0.30473 0.31302 0.31579 0.31864 Beta virt. eigenvalues -- 0.32845 0.33049 0.33501 0.34029 0.34247 Beta virt. eigenvalues -- 0.34771 0.35570 0.36208 0.36319 0.36540 Beta virt. eigenvalues -- 0.36997 0.37958 0.38501 0.38880 0.39507 Beta virt. eigenvalues -- 0.39634 0.39890 0.40863 0.41240 0.41285 Beta virt. eigenvalues -- 0.41514 0.42201 0.42490 0.43003 0.43264 Beta virt. eigenvalues -- 0.43923 0.44163 0.44689 0.44956 0.45451 Beta virt. eigenvalues -- 0.45778 0.46353 0.46821 0.47020 0.47081 Beta virt. eigenvalues -- 0.48259 0.48854 0.49255 0.49836 0.50035 Beta virt. eigenvalues -- 0.50142 0.51506 0.52033 0.52264 0.52909 Beta virt. eigenvalues -- 0.53597 0.53891 0.54151 0.54559 0.55254 Beta virt. eigenvalues -- 0.55868 0.56378 0.56511 0.57134 0.57623 Beta virt. eigenvalues -- 0.58714 0.59124 0.59923 0.60277 0.61258 Beta virt. eigenvalues -- 0.61785 0.62533 0.63199 0.63524 0.64010 Beta virt. eigenvalues -- 0.64568 0.64681 0.65774 0.66941 0.67458 Beta virt. eigenvalues -- 0.67814 0.68671 0.69323 0.69765 0.70838 Beta virt. eigenvalues -- 0.71655 0.72991 0.74095 0.74330 0.75018 Beta virt. eigenvalues -- 0.75207 0.76342 0.76672 0.77518 0.78336 Beta virt. eigenvalues -- 0.78857 0.79413 0.79956 0.80423 0.80797 Beta virt. eigenvalues -- 0.81473 0.81798 0.82399 0.83081 0.84295 Beta virt. eigenvalues -- 0.84736 0.85334 0.85640 0.86200 0.86507 Beta virt. eigenvalues -- 0.87197 0.87952 0.88706 0.90060 0.90296 Beta virt. eigenvalues -- 0.91097 0.91404 0.92345 0.93200 0.93648 Beta virt. eigenvalues -- 0.93895 0.94338 0.94773 0.95122 0.95488 Beta virt. eigenvalues -- 0.96380 0.96694 0.97163 0.97917 0.98198 Beta virt. eigenvalues -- 0.98391 0.99453 1.00544 1.01075 1.02005 Beta virt. eigenvalues -- 1.02282 1.02745 1.03644 1.04451 1.04765 Beta virt. eigenvalues -- 1.05615 1.05968 1.06695 1.07909 1.08551 Beta virt. eigenvalues -- 1.09502 1.10205 1.10844 1.11407 1.11805 Beta virt. eigenvalues -- 1.12369 1.13686 1.14256 1.14656 1.15365 Beta virt. eigenvalues -- 1.15578 1.16268 1.17785 1.18402 1.19036 Beta virt. eigenvalues -- 1.19173 1.20727 1.21158 1.21832 1.22411 Beta virt. eigenvalues -- 1.22957 1.23195 1.24444 1.24559 1.25851 Beta virt. eigenvalues -- 1.26391 1.26888 1.27927 1.28428 1.29457 Beta virt. eigenvalues -- 1.30353 1.31032 1.31605 1.32820 1.33517 Beta virt. eigenvalues -- 1.34738 1.35084 1.36250 1.36430 1.37005 Beta virt. eigenvalues -- 1.37291 1.37788 1.39519 1.40506 1.41760 Beta virt. eigenvalues -- 1.42174 1.42838 1.43541 1.43924 1.44570 Beta virt. eigenvalues -- 1.45682 1.46240 1.46610 1.47635 1.48721 Beta virt. eigenvalues -- 1.49274 1.50494 1.51471 1.51794 1.52695 Beta virt. eigenvalues -- 1.53781 1.54462 1.55621 1.55829 1.56335 Beta virt. eigenvalues -- 1.56515 1.57032 1.58024 1.59327 1.59934 Beta virt. eigenvalues -- 1.60239 1.60889 1.61103 1.61606 1.63739 Beta virt. eigenvalues -- 1.63898 1.64531 1.65112 1.65874 1.66661 Beta virt. eigenvalues -- 1.67217 1.68304 1.68813 1.68949 1.70152 Beta virt. eigenvalues -- 1.70907 1.71138 1.71629 1.72608 1.74064 Beta virt. eigenvalues -- 1.74966 1.75251 1.75755 1.76976 1.77538 Beta virt. eigenvalues -- 1.77969 1.79914 1.80042 1.81377 1.81627 Beta virt. eigenvalues -- 1.82282 1.82738 1.84350 1.85683 1.86169 Beta virt. eigenvalues -- 1.86820 1.87075 1.87868 1.89482 1.89672 Beta virt. eigenvalues -- 1.90442 1.92176 1.92746 1.92827 1.94841 Beta virt. eigenvalues -- 1.95189 1.95574 1.96842 1.97543 1.98174 Beta virt. eigenvalues -- 1.99784 2.00289 2.02266 2.03198 2.04004 Beta virt. eigenvalues -- 2.05420 2.06229 2.07378 2.08075 2.09699 Beta virt. eigenvalues -- 2.09851 2.10462 2.12553 2.12906 2.13703 Beta virt. eigenvalues -- 2.14337 2.15526 2.16195 2.17076 2.18107 Beta virt. eigenvalues -- 2.18664 2.20175 2.21091 2.22826 2.23770 Beta virt. eigenvalues -- 2.24887 2.25929 2.27596 2.28278 2.29668 Beta virt. eigenvalues -- 2.30091 2.30867 2.31660 2.32551 2.35174 Beta virt. eigenvalues -- 2.35716 2.37069 2.38504 2.40304 2.41787 Beta virt. eigenvalues -- 2.42044 2.42773 2.43351 2.46177 2.47929 Beta virt. eigenvalues -- 2.49948 2.52708 2.53074 2.56096 2.58426 Beta virt. eigenvalues -- 2.58882 2.61254 2.62170 2.64615 2.66674 Beta virt. eigenvalues -- 2.70250 2.72428 2.72878 2.75892 2.77544 Beta virt. eigenvalues -- 2.79711 2.82864 2.84196 2.88314 2.90147 Beta virt. eigenvalues -- 2.94451 2.96310 3.00517 3.03446 3.05227 Beta virt. eigenvalues -- 3.06239 3.09453 3.11573 3.14558 3.16886 Beta virt. eigenvalues -- 3.18757 3.19635 3.21266 3.24218 3.24682 Beta virt. eigenvalues -- 3.25860 3.26453 3.29126 3.31145 3.32084 Beta virt. eigenvalues -- 3.33790 3.35130 3.36674 3.37878 3.38924 Beta virt. eigenvalues -- 3.40761 3.41777 3.43066 3.44368 3.44773 Beta virt. eigenvalues -- 3.45618 3.46687 3.48561 3.49223 3.51184 Beta virt. eigenvalues -- 3.52184 3.53269 3.54770 3.55746 3.56305 Beta virt. eigenvalues -- 3.57326 3.58489 3.59082 3.59817 3.62166 Beta virt. eigenvalues -- 3.62448 3.63335 3.64407 3.65883 3.67295 Beta virt. eigenvalues -- 3.68557 3.68972 3.69315 3.70734 3.71256 Beta virt. eigenvalues -- 3.72951 3.74005 3.74320 3.76199 3.76342 Beta virt. eigenvalues -- 3.78471 3.80146 3.81200 3.81871 3.82774 Beta virt. eigenvalues -- 3.83651 3.84146 3.85617 3.87532 3.88684 Beta virt. eigenvalues -- 3.90050 3.91786 3.92235 3.93027 3.93836 Beta virt. eigenvalues -- 3.95374 3.95479 3.97375 3.97973 3.98461 Beta virt. eigenvalues -- 3.99499 4.00650 4.02385 4.04388 4.05475 Beta virt. eigenvalues -- 4.05835 4.08036 4.08940 4.10121 4.11979 Beta virt. eigenvalues -- 4.13606 4.14303 4.15390 4.15845 4.18112 Beta virt. eigenvalues -- 4.18451 4.21684 4.21944 4.22320 4.24100 Beta virt. eigenvalues -- 4.24618 4.26061 4.28151 4.28453 4.30092 Beta virt. eigenvalues -- 4.31843 4.32546 4.34140 4.35888 4.37406 Beta virt. eigenvalues -- 4.41195 4.42621 4.42778 4.43838 4.44664 Beta virt. eigenvalues -- 4.46247 4.49045 4.49615 4.51362 4.54000 Beta virt. eigenvalues -- 4.54701 4.55292 4.56998 4.58256 4.59266 Beta virt. eigenvalues -- 4.61846 4.62778 4.64420 4.64950 4.66237 Beta virt. eigenvalues -- 4.66823 4.67683 4.68898 4.69480 4.71469 Beta virt. eigenvalues -- 4.73172 4.74377 4.75184 4.77584 4.78060 Beta virt. eigenvalues -- 4.81362 4.82368 4.83553 4.85056 4.86846 Beta virt. eigenvalues -- 4.88914 4.89578 4.91028 4.92677 4.95698 Beta virt. eigenvalues -- 4.96719 4.98488 5.00370 5.01198 5.02321 Beta virt. eigenvalues -- 5.03783 5.05545 5.06022 5.08494 5.09337 Beta virt. eigenvalues -- 5.11971 5.12362 5.13885 5.14145 5.15605 Beta virt. eigenvalues -- 5.16039 5.17751 5.20332 5.21777 5.24500 Beta virt. eigenvalues -- 5.24894 5.25606 5.25672 5.29683 5.30713 Beta virt. eigenvalues -- 5.31621 5.32818 5.34223 5.36340 5.37803 Beta virt. eigenvalues -- 5.40583 5.41389 5.43261 5.44819 5.46639 Beta virt. eigenvalues -- 5.48373 5.50945 5.52732 5.54299 5.56971 Beta virt. eigenvalues -- 5.59169 5.59498 5.63671 5.66491 5.69224 Beta virt. eigenvalues -- 5.70181 5.74517 5.84136 5.85243 5.86385 Beta virt. eigenvalues -- 5.88681 5.88945 5.91695 5.94526 5.95816 Beta virt. eigenvalues -- 5.97959 5.99749 6.02868 6.04496 6.08960 Beta virt. eigenvalues -- 6.10069 6.11935 6.14575 6.22938 6.33619 Beta virt. eigenvalues -- 6.35707 6.38652 6.40956 6.47777 6.53483 Beta virt. eigenvalues -- 6.54042 6.57043 6.63186 6.65918 6.68601 Beta virt. eigenvalues -- 6.69942 6.71768 6.76951 6.77454 6.79597 Beta virt. eigenvalues -- 6.86156 6.94817 6.95104 6.99204 7.02486 Beta virt. eigenvalues -- 7.05284 7.13834 7.15709 7.21956 7.32384 Beta virt. eigenvalues -- 7.42676 7.54454 7.64682 7.79447 7.87293 Beta virt. eigenvalues -- 8.26605 8.43320 15.40843 15.71264 16.44078 Beta virt. eigenvalues -- 17.16309 17.45573 18.02008 18.73725 19.80014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393235 0.430703 -0.005272 0.007123 -0.069766 -0.032776 2 C 0.430703 6.729092 0.421321 0.457789 -0.737585 -0.056946 3 H -0.005272 0.421321 0.359646 -0.010074 -0.058765 -0.000019 4 H 0.007123 0.457789 -0.010074 0.419355 -0.084318 0.018374 5 C -0.069766 -0.737585 -0.058765 -0.084318 6.650279 -0.332814 6 C -0.032776 -0.056946 -0.000019 0.018374 -0.332814 6.170550 7 H -0.014044 -0.034704 0.000930 -0.004484 -0.069319 0.467662 8 H -0.002357 0.010602 0.000929 0.001943 -0.074789 0.495696 9 C -0.012710 -0.046037 -0.017547 0.004484 0.214170 -0.289459 10 H 0.003555 0.008535 -0.005009 0.001262 -0.021216 -0.020919 11 C 0.001639 0.009514 0.001110 -0.000348 -0.028460 0.072217 12 H 0.000230 0.001093 -0.000330 0.000089 -0.003810 0.009573 13 H 0.000204 -0.000601 0.000321 -0.000200 0.014306 -0.019893 14 H -0.000028 0.000470 0.000144 -0.000100 -0.003140 0.001822 15 C 0.028267 0.020781 -0.014143 -0.044479 -0.606528 0.021946 16 H 0.001678 -0.029142 -0.004362 0.000953 0.138770 -0.039620 17 H 0.003643 0.025743 -0.000352 -0.001255 -0.092064 -0.041128 18 H -0.003251 -0.028464 0.000310 -0.020630 -0.209626 0.022857 19 O 0.012820 0.030211 -0.001652 0.024388 -0.545324 0.152957 20 O -0.002337 0.013679 0.002208 -0.006619 -0.101064 -0.029106 21 H -0.000419 0.003378 0.000353 -0.000656 0.002287 0.020617 7 8 9 10 11 12 1 H -0.014044 -0.002357 -0.012710 0.003555 0.001639 0.000230 2 C -0.034704 0.010602 -0.046037 0.008535 0.009514 0.001093 3 H 0.000930 0.000929 -0.017547 -0.005009 0.001110 -0.000330 4 H -0.004484 0.001943 0.004484 0.001262 -0.000348 0.000089 5 C -0.069319 -0.074789 0.214170 -0.021216 -0.028460 -0.003810 6 C 0.467662 0.495696 -0.289459 -0.020919 0.072217 0.009573 7 H 0.500709 -0.001160 -0.153783 -0.007558 0.016523 0.001644 8 H -0.001160 0.507902 -0.099888 0.018651 -0.005626 -0.007375 9 C -0.153783 -0.099888 7.135835 0.210645 -0.217354 -0.065945 10 H -0.007558 0.018651 0.210645 0.549894 -0.073683 -0.003159 11 C 0.016523 -0.005626 -0.217354 -0.073683 5.885497 0.414726 12 H 0.001644 -0.007375 -0.065945 -0.003159 0.414726 0.345874 13 H 0.001930 0.003067 0.023447 -0.001615 0.325196 0.003852 14 H 0.000807 -0.002212 -0.030369 -0.009441 0.455621 0.010849 15 C 0.009298 -0.054314 -0.085068 0.006399 0.015354 0.003946 16 H -0.004647 0.007685 0.011706 0.004356 -0.006350 -0.002302 17 H -0.001834 -0.025938 -0.000306 -0.001526 -0.000705 0.001169 18 H 0.005591 -0.003631 -0.002580 -0.000854 0.002685 0.000478 19 O -0.015289 0.009009 0.003399 0.003198 0.001645 -0.000596 20 O 0.003319 -0.010363 0.011141 0.000727 -0.000643 0.000600 21 H 0.001855 0.000226 -0.004969 -0.000166 -0.000909 0.000065 13 14 15 16 17 18 1 H 0.000204 -0.000028 0.028267 0.001678 0.003643 -0.003251 2 C -0.000601 0.000470 0.020781 -0.029142 0.025743 -0.028464 3 H 0.000321 0.000144 -0.014143 -0.004362 -0.000352 0.000310 4 H -0.000200 -0.000100 -0.044479 0.000953 -0.001255 -0.020630 5 C 0.014306 -0.003140 -0.606528 0.138770 -0.092064 -0.209626 6 C -0.019893 0.001822 0.021946 -0.039620 -0.041128 0.022857 7 H 0.001930 0.000807 0.009298 -0.004647 -0.001834 0.005591 8 H 0.003067 -0.002212 -0.054314 0.007685 -0.025938 -0.003631 9 C 0.023447 -0.030369 -0.085068 0.011706 -0.000306 -0.002580 10 H -0.001615 -0.009441 0.006399 0.004356 -0.001526 -0.000854 11 C 0.325196 0.455621 0.015354 -0.006350 -0.000705 0.002685 12 H 0.003852 0.010849 0.003946 -0.002302 0.001169 0.000478 13 H 0.355568 -0.006701 0.005821 -0.005234 0.001571 0.001523 14 H -0.006701 0.352543 0.001149 0.000880 -0.000080 0.000039 15 C 0.005821 0.001149 6.662508 0.218451 0.442513 0.596068 16 H -0.005234 0.000880 0.218451 0.470535 -0.025204 -0.078611 17 H 0.001571 -0.000080 0.442513 -0.025204 0.387764 -0.001087 18 H 0.001523 0.000039 0.596068 -0.078611 -0.001087 0.542259 19 O 0.000172 0.000130 0.085763 -0.013897 0.008223 0.020160 20 O -0.001385 -0.000055 -0.006014 0.011033 -0.002458 -0.012622 21 H -0.000450 -0.000063 0.000526 -0.001603 0.002026 0.001828 19 20 21 1 H 0.012820 -0.002337 -0.000419 2 C 0.030211 0.013679 0.003378 3 H -0.001652 0.002208 0.000353 4 H 0.024388 -0.006619 -0.000656 5 C -0.545324 -0.101064 0.002287 6 C 0.152957 -0.029106 0.020617 7 H -0.015289 0.003319 0.001855 8 H 0.009009 -0.010363 0.000226 9 C 0.003399 0.011141 -0.004969 10 H 0.003198 0.000727 -0.000166 11 C 0.001645 -0.000643 -0.000909 12 H -0.000596 0.000600 0.000065 13 H 0.000172 -0.001385 -0.000450 14 H 0.000130 -0.000055 -0.000063 15 C 0.085763 -0.006014 0.000526 16 H -0.013897 0.011033 -0.001603 17 H 0.008223 -0.002458 0.002026 18 H 0.020160 -0.012622 0.001828 19 O 8.985282 -0.165676 0.017381 20 O -0.165676 8.441074 0.172886 21 H 0.017381 0.172886 0.632098 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000367 0.001775 -0.001022 0.000627 -0.000473 -0.001206 2 C 0.001775 0.029155 0.006808 -0.007559 -0.025938 -0.005278 3 H -0.001022 0.006808 -0.001343 0.000995 -0.005037 -0.005480 4 H 0.000627 -0.007559 0.000995 -0.001279 0.004839 0.000559 5 C -0.000473 -0.025938 -0.005037 0.004839 0.080667 0.046384 6 C -0.001206 -0.005278 -0.005480 0.000559 0.046384 -0.045965 7 H -0.000665 -0.007149 -0.003189 0.001580 0.014149 0.029058 8 H 0.000465 0.001118 0.000379 -0.000348 -0.008559 0.015616 9 C 0.000969 0.001890 0.003064 0.001780 -0.061388 -0.128209 10 H 0.000338 0.004309 0.002449 -0.000482 -0.008004 -0.005163 11 C -0.000178 -0.001985 -0.000695 0.000307 0.001880 0.037509 12 H -0.000028 -0.000510 -0.000213 0.000054 0.001907 0.007006 13 H -0.000006 0.000958 0.000222 -0.000006 -0.004027 -0.002127 14 H -0.000014 -0.000546 -0.000199 0.000005 0.002071 0.002456 15 C 0.000092 0.006010 0.001654 -0.001418 -0.009790 -0.005056 16 H 0.000260 -0.000268 0.000678 -0.000546 -0.002924 -0.000541 17 H 0.000174 0.000583 0.000573 -0.000546 -0.003264 -0.001121 18 H -0.000487 -0.001434 -0.001538 0.002443 0.002520 0.000117 19 O -0.000930 0.004565 0.000486 -0.000314 -0.006198 -0.001988 20 O 0.000083 0.000545 0.000184 -0.000172 -0.000330 -0.001134 21 H 0.000013 0.000077 0.000021 0.000001 -0.000945 0.000182 7 8 9 10 11 12 1 H -0.000665 0.000465 0.000969 0.000338 -0.000178 -0.000028 2 C -0.007149 0.001118 0.001890 0.004309 -0.001985 -0.000510 3 H -0.003189 0.000379 0.003064 0.002449 -0.000695 -0.000213 4 H 0.001580 -0.000348 0.001780 -0.000482 0.000307 0.000054 5 C 0.014149 -0.008559 -0.061388 -0.008004 0.001880 0.001907 6 C 0.029058 0.015616 -0.128209 -0.005163 0.037509 0.007006 7 H 0.030753 0.002808 -0.026322 -0.002762 0.003044 0.000235 8 H 0.002808 0.013039 -0.044235 0.002792 0.005521 0.000165 9 C -0.026322 -0.044235 1.461749 -0.026813 -0.107790 -0.013276 10 H -0.002762 0.002792 -0.026813 -0.072676 0.001131 -0.000539 11 C 0.003044 0.005521 -0.107790 0.001131 -0.000763 0.020214 12 H 0.000235 0.000165 -0.013276 -0.000539 0.020214 0.028492 13 H -0.000420 0.000780 -0.004742 0.000227 0.005220 -0.003438 14 H 0.000346 -0.000045 0.003202 -0.002261 0.002718 0.001970 15 C -0.001370 0.002440 0.003707 0.000240 0.000812 -0.000655 16 H 0.000475 -0.000230 -0.004053 0.000275 0.002262 0.000231 17 H 0.000053 -0.000364 -0.004385 0.000182 0.000996 0.000058 18 H 0.000195 0.000029 0.004400 -0.000076 -0.000969 -0.000043 19 O -0.004539 0.001181 0.005271 0.000201 -0.000729 -0.000143 20 O -0.000399 -0.000653 0.000359 0.000066 -0.000006 -0.000005 21 H -0.000212 -0.000119 0.000148 0.000008 0.000028 -0.000004 13 14 15 16 17 18 1 H -0.000006 -0.000014 0.000092 0.000260 0.000174 -0.000487 2 C 0.000958 -0.000546 0.006010 -0.000268 0.000583 -0.001434 3 H 0.000222 -0.000199 0.001654 0.000678 0.000573 -0.001538 4 H -0.000006 0.000005 -0.001418 -0.000546 -0.000546 0.002443 5 C -0.004027 0.002071 -0.009790 -0.002924 -0.003264 0.002520 6 C -0.002127 0.002456 -0.005056 -0.000541 -0.001121 0.000117 7 H -0.000420 0.000346 -0.001370 0.000475 0.000053 0.000195 8 H 0.000780 -0.000045 0.002440 -0.000230 -0.000364 0.000029 9 C -0.004742 0.003202 0.003707 -0.004053 -0.004385 0.004400 10 H 0.000227 -0.002261 0.000240 0.000275 0.000182 -0.000076 11 C 0.005220 0.002718 0.000812 0.002262 0.000996 -0.000969 12 H -0.003438 0.001970 -0.000655 0.000231 0.000058 -0.000043 13 H 0.031701 -0.002464 0.002645 0.000506 0.000000 -0.000048 14 H -0.002464 0.002311 -0.000913 -0.000054 -0.000033 -0.000062 15 C 0.002645 -0.000913 0.021560 -0.000597 0.000433 -0.002667 16 H 0.000506 -0.000054 -0.000597 -0.004119 -0.000651 0.001652 17 H 0.000000 -0.000033 0.000433 -0.000651 0.004120 -0.001621 18 H -0.000048 -0.000062 -0.002667 0.001652 -0.001621 0.001847 19 O 0.000006 -0.000037 -0.001937 0.000398 0.000570 -0.002844 20 O 0.000057 -0.000005 0.000452 -0.000207 0.000209 0.000099 21 H -0.000007 0.000001 0.000065 0.000009 0.000090 -0.000046 19 20 21 1 H -0.000930 0.000083 0.000013 2 C 0.004565 0.000545 0.000077 3 H 0.000486 0.000184 0.000021 4 H -0.000314 -0.000172 0.000001 5 C -0.006198 -0.000330 -0.000945 6 C -0.001988 -0.001134 0.000182 7 H -0.004539 -0.000399 -0.000212 8 H 0.001181 -0.000653 -0.000119 9 C 0.005271 0.000359 0.000148 10 H 0.000201 0.000066 0.000008 11 C -0.000729 -0.000006 0.000028 12 H -0.000143 -0.000005 -0.000004 13 H 0.000006 0.000057 -0.000007 14 H -0.000037 -0.000005 0.000001 15 C -0.001937 0.000452 0.000065 16 H 0.000398 -0.000207 0.000009 17 H 0.000570 0.000209 0.000090 18 H -0.002844 0.000099 -0.000046 19 O 0.012317 -0.001104 0.000194 20 O -0.001104 0.001810 0.000837 21 H 0.000194 0.000837 -0.000705 Mulliken charges and spin densities: 1 2 1 H 0.259865 0.000154 2 C -1.229434 0.007125 3 H 0.330253 -0.001202 4 H 0.237405 0.000521 5 C 2.018778 0.017541 6 C -0.591591 -0.064381 7 H 0.296552 0.035669 8 H 0.231943 -0.008217 9 C -0.588812 1.065325 10 H 0.337924 -0.106561 11 C -0.867650 -0.031473 12 H 0.289329 0.041479 13 H 0.299102 0.025038 14 H 0.227736 0.008447 15 C -1.308245 0.015707 16 H 0.344924 -0.007445 17 H 0.321283 -0.003943 18 H 0.167558 0.001469 19 O -0.612306 0.004425 20 O -0.318325 0.000687 21 H 0.153710 -0.000366 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.401911 0.006598 5 C 2.018778 0.017541 6 C -0.063095 -0.036929 9 C -0.250888 0.958765 11 C -0.051482 0.043492 15 C -0.474480 0.005789 19 O -0.612306 0.004425 20 O -0.164615 0.000320 APT charges: 1 1 H -0.003135 2 C -0.013235 3 H 0.009835 4 H 0.001392 5 C 0.506725 6 C -0.034000 7 H -0.032648 8 H -0.009785 9 C 0.022746 10 H -0.006014 11 C 0.061141 12 H -0.022302 13 H -0.009463 14 H -0.012730 15 C -0.040862 16 H 0.006185 17 H 0.009762 18 H -0.004647 19 O -0.351002 20 O -0.322606 21 H 0.244643 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.005143 5 C 0.506725 6 C -0.076432 9 C 0.016732 11 C 0.016645 15 C -0.029562 19 O -0.351002 20 O -0.077963 Electronic spatial extent (au): = 1161.0698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6278 Y= -0.0105 Z= -0.7637 Tot= 1.7980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0565 YY= -48.3686 ZZ= -49.6769 XY= 0.2945 XZ= 2.1266 YZ= 2.6818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0225 YY= 2.6654 ZZ= 1.3571 XY= 0.2945 XZ= 2.1266 YZ= 2.6818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6278 YYY= -11.3057 ZZZ= -3.8955 XYY= -8.2414 XXY= -1.0520 XXZ= -2.3359 XZZ= -10.7236 YZZ= -4.8363 YYZ= -7.1203 XYZ= -6.6410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -919.4538 YYYY= -361.7309 ZZZZ= -256.2565 XXXY= 17.3375 XXXZ= 15.0066 YYYX= 22.2801 YYYZ= 13.8600 ZZZX= 9.8145 ZZZY= 3.6409 XXYY= -202.3845 XXZZ= -190.5976 YYZZ= -97.1711 XXYZ= 15.4775 YYXZ= 10.9436 ZZXY= 10.2326 N-N= 4.133291925685D+02 E-N=-1.729224696344D+03 KE= 3.844606207430D+02 Exact polarizability: 92.385 -0.254 86.278 1.063 -0.678 78.237 Approx polarizability: 89.499 1.593 94.020 1.229 -0.905 85.279 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00015 0.67874 0.24219 0.22640 2 C(13) -0.00033 -0.37016 -0.13208 -0.12347 3 H(1) 0.00009 0.38422 0.13710 0.12816 4 H(1) -0.00009 -0.39177 -0.13979 -0.13068 5 C(13) 0.05555 62.45210 22.28446 20.83178 6 C(13) -0.02798 -31.45422 -11.22365 -10.49200 7 H(1) 0.01259 56.26200 20.07568 18.76698 8 H(1) 0.00276 12.35209 4.40753 4.12021 9 C(13) 0.02945 33.10215 11.81167 11.04169 10 H(1) -0.01381 -61.74149 -22.03090 -20.59474 11 C(13) -0.02822 -31.71984 -11.31843 -10.58060 12 H(1) 0.02516 112.45278 40.12595 37.51021 13 H(1) 0.01932 86.37598 30.82110 28.81193 14 H(1) 0.00093 4.15960 1.48425 1.38749 15 C(13) -0.00175 -1.96712 -0.70192 -0.65616 16 H(1) 0.00027 1.19128 0.42508 0.39737 17 H(1) 0.00036 1.62948 0.58144 0.54354 18 H(1) -0.00007 -0.30292 -0.10809 -0.10104 19 O(17) -0.00011 0.06438 0.02297 0.02147 20 O(17) 0.00026 -0.15879 -0.05666 -0.05297 21 H(1) -0.00005 -0.20529 -0.07325 -0.06848 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002263 0.000070 -0.002333 2 Atom 0.007431 -0.000568 -0.006862 3 Atom 0.001961 0.005179 -0.007140 4 Atom 0.002159 0.000154 -0.002313 5 Atom 0.027643 -0.019487 -0.008157 6 Atom 0.010798 -0.008847 -0.001950 7 Atom 0.009138 -0.007735 -0.001404 8 Atom 0.003991 0.003017 -0.007008 9 Atom -0.405983 -0.245784 0.651768 10 Atom -0.056526 0.057414 -0.000888 11 Atom -0.003850 -0.003336 0.007186 12 Atom -0.000564 0.008738 -0.008174 13 Atom -0.005478 -0.000405 0.005884 14 Atom 0.010899 -0.008607 -0.002292 15 Atom 0.005471 -0.006601 0.001130 16 Atom -0.000434 -0.007996 0.008429 17 Atom 0.000729 -0.001593 0.000864 18 Atom 0.001735 -0.002813 0.001078 19 Atom 0.033683 -0.019454 -0.014229 20 Atom 0.004363 0.000253 -0.004616 21 Atom 0.001632 -0.000346 -0.001286 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004153 0.001934 -0.001629 2 Atom -0.002377 0.000608 0.001502 3 Atom -0.008739 -0.000882 0.002200 4 Atom -0.002903 -0.001101 0.000890 5 Atom -0.034008 -0.044781 0.025580 6 Atom 0.007001 0.002036 0.005133 7 Atom 0.003158 0.011736 0.001465 8 Atom 0.012868 0.000603 0.000660 9 Atom -0.216304 -0.431961 0.611198 10 Atom 0.025798 -0.035045 -0.016984 11 Atom -0.012565 0.002737 -0.000035 12 Atom -0.011619 0.003063 -0.002158 13 Atom -0.003273 0.004978 -0.011990 14 Atom -0.004012 0.009047 -0.001318 15 Atom 0.004534 -0.002145 0.002234 16 Atom -0.000002 -0.009166 0.001283 17 Atom 0.002140 -0.003843 -0.003289 18 Atom -0.000397 -0.003272 0.000621 19 Atom -0.000376 -0.017717 -0.002337 20 Atom -0.005796 -0.002487 0.001933 21 Atom 0.002192 0.000530 0.000486 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.714 -0.612 -0.572 0.3385 0.7255 0.5993 1 H(1) Bbb -0.0030 -1.599 -0.570 -0.533 -0.5580 -0.3580 0.7486 Bcc 0.0062 3.313 1.182 1.105 0.7576 -0.5878 0.2837 Baa -0.0073 -0.978 -0.349 -0.326 -0.0793 -0.2440 0.9665 2 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.2508 0.9335 0.2562 Bcc 0.0081 1.085 0.387 0.362 0.9648 -0.2627 0.0128 Baa -0.0076 -4.068 -1.452 -1.357 -0.1622 -0.2736 0.9481 3 H(1) Bbb -0.0051 -2.715 -0.969 -0.906 0.7576 0.5811 0.2973 Bcc 0.0127 6.783 2.420 2.263 -0.6323 0.7665 0.1130 Baa -0.0026 -1.396 -0.498 -0.466 0.0941 -0.2139 0.9723 4 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.5981 0.7929 0.1166 Bcc 0.0045 2.412 0.861 0.804 0.7959 -0.5705 -0.2026 Baa -0.0403 -5.409 -1.930 -1.804 0.1827 -0.6295 0.7553 5 C(13) Bbb -0.0364 -4.890 -1.745 -1.631 0.6319 0.6637 0.4003 Bcc 0.0767 10.299 3.675 3.435 0.7532 -0.4041 -0.5190 Baa -0.0128 -1.723 -0.615 -0.575 -0.2327 0.8957 -0.3788 6 C(13) Bbb -0.0010 -0.136 -0.049 -0.045 -0.3290 0.2941 0.8974 Bcc 0.0139 1.859 0.663 0.620 0.9152 0.3334 0.2262 Baa -0.0092 -4.923 -1.757 -1.642 -0.5383 0.4243 0.7282 7 H(1) Bbb -0.0080 -4.260 -1.520 -1.421 0.1277 0.8951 -0.4271 Bcc 0.0172 9.182 3.276 3.063 0.8330 0.1369 0.5360 Baa -0.0094 -5.002 -1.785 -1.669 -0.6928 0.7207 -0.0246 8 H(1) Bbb -0.0070 -3.756 -1.340 -1.253 -0.0445 -0.0087 0.9990 Bcc 0.0164 8.758 3.125 2.922 0.7198 0.6932 0.0380 Baa -0.5603 -75.186 -26.828 -25.079 0.8817 -0.2123 0.4213 9 C(13) Bbb -0.5544 -74.399 -26.547 -24.817 0.3618 0.8774 -0.3150 Bcc 1.1147 149.585 53.376 49.896 -0.3028 0.4302 0.8505 Baa -0.0755 -40.260 -14.366 -13.429 0.9086 -0.1255 0.3984 10 H(1) Bbb 0.0037 1.973 0.704 0.658 -0.3151 0.4204 0.8509 Bcc 0.0718 38.287 13.662 12.771 0.2743 0.8986 -0.3424 Baa -0.0163 -2.190 -0.781 -0.731 0.7163 0.6929 -0.0824 11 C(13) Bbb 0.0061 0.813 0.290 0.271 -0.3354 0.4454 0.8301 Bcc 0.0103 1.377 0.491 0.459 0.6119 -0.5670 0.5514 Baa -0.0099 -5.263 -1.878 -1.756 -0.6137 -0.2986 0.7309 12 H(1) Bbb -0.0072 -3.855 -1.376 -1.286 0.5554 0.4946 0.6684 Bcc 0.0171 9.118 3.254 3.042 -0.5611 0.8162 -0.1377 Baa -0.0097 -5.190 -1.852 -1.731 -0.1567 0.7585 0.6325 13 H(1) Bbb -0.0070 -3.733 -1.332 -1.245 0.9532 0.2838 -0.1042 Bcc 0.0167 8.923 3.184 2.976 0.2585 -0.5866 0.7675 Baa -0.0095 -5.050 -1.802 -1.685 0.2512 0.9576 -0.1409 14 H(1) Bbb -0.0067 -3.594 -1.283 -1.199 -0.4007 0.2354 0.8855 Bcc 0.0162 8.644 3.085 2.883 0.8811 -0.1660 0.4428 Baa -0.0089 -1.195 -0.426 -0.399 -0.3261 0.9056 -0.2713 15 C(13) Bbb 0.0016 0.216 0.077 0.072 0.1339 0.3284 0.9350 Bcc 0.0073 0.979 0.349 0.327 0.9358 0.2686 -0.2283 Baa -0.0083 -4.412 -1.574 -1.472 -0.2376 0.9498 -0.2034 16 H(1) Bbb -0.0060 -3.181 -1.135 -1.061 0.8144 0.3089 0.4912 Bcc 0.0142 7.594 2.710 2.533 -0.5294 0.0489 0.8470 Baa -0.0040 -2.118 -0.756 -0.706 0.2092 0.7230 0.6584 17 H(1) Bbb -0.0025 -1.342 -0.479 -0.448 0.7672 -0.5388 0.3479 Bcc 0.0065 3.460 1.235 1.154 -0.6063 -0.4324 0.6675 Baa -0.0029 -1.556 -0.555 -0.519 -0.0556 0.9787 -0.1976 18 H(1) Bbb -0.0018 -0.985 -0.351 -0.328 0.6742 0.1828 0.7156 Bcc 0.0048 2.540 0.907 0.847 0.7365 -0.0935 -0.6700 Baa -0.0221 1.601 0.571 0.534 0.2315 0.6595 0.7151 19 O(17) Bbb -0.0174 1.259 0.449 0.420 -0.2112 0.7517 -0.6248 Bcc 0.0395 -2.860 -1.021 -0.954 0.9496 0.0064 -0.3133 Baa -0.0053 0.387 0.138 0.129 0.1272 -0.2035 0.9708 20 O(17) Bbb -0.0038 0.277 0.099 0.092 0.5933 0.7999 0.0899 Bcc 0.0092 -0.664 -0.237 -0.221 0.7949 -0.5645 -0.2225 Baa -0.0018 -0.959 -0.342 -0.320 -0.4852 0.8275 -0.2827 21 H(1) Bbb -0.0014 -0.727 -0.260 -0.243 -0.2827 0.1574 0.9462 Bcc 0.0032 1.686 0.602 0.562 0.8274 0.5390 0.1575 --------------------------------------------------------------------------------- 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 --- -5.7840 -0.5835 -0.0010 0.0004 0.0011 5.9000 Low frequencies --- 58.2408 71.5617 89.4600 Diagonal vibrational polarizability: 55.0211229 7.7067377 12.2103098 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 -- 58.2179 71.5499 89.4285 Red. masses -- 1.1328 2.1857 2.2887 Frc consts -- 0.0023 0.0066 0.0108 IR Inten -- 1.2099 0.2824 0.2696 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.02 -0.02 0.23 -0.02 0.01 0.12 -0.04 -0.08 2 6 0.04 -0.01 -0.01 0.11 -0.04 0.03 -0.03 0.00 -0.04 3 1 0.03 -0.03 0.02 0.10 -0.08 0.13 -0.09 0.04 0.08 4 1 0.02 0.01 -0.04 0.07 -0.01 -0.05 -0.12 0.00 -0.18 5 6 0.00 -0.01 0.01 0.01 -0.05 0.03 -0.03 0.01 0.03 6 6 0.00 -0.04 0.03 -0.01 -0.12 0.06 0.02 -0.02 0.12 7 1 -0.02 -0.10 0.02 -0.08 -0.25 0.05 0.05 -0.11 0.10 8 1 0.02 -0.04 0.09 0.04 -0.10 0.19 0.05 -0.01 0.20 9 6 -0.01 0.00 0.00 -0.02 -0.01 -0.09 0.00 0.04 0.12 10 1 0.00 -0.06 -0.15 -0.10 -0.04 -0.23 -0.12 0.16 0.34 11 6 0.04 0.04 -0.02 0.07 0.17 0.00 0.14 -0.08 -0.18 12 1 0.48 0.31 -0.27 -0.08 -0.02 0.25 -0.07 -0.06 -0.30 13 1 -0.12 -0.41 -0.26 0.22 0.50 0.19 0.35 -0.11 -0.09 14 1 -0.18 0.25 0.40 0.13 0.19 -0.32 0.23 -0.16 -0.37 15 6 -0.02 0.00 0.01 -0.05 -0.06 0.03 -0.10 0.07 0.05 16 1 0.02 -0.07 0.00 -0.01 -0.14 0.06 -0.06 -0.02 0.04 17 1 -0.10 0.00 0.03 -0.14 -0.07 0.03 -0.23 0.08 0.10 18 1 0.01 0.07 0.01 -0.02 0.01 0.02 -0.07 0.20 0.01 19 8 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.01 -0.01 -0.02 20 8 -0.03 0.01 0.00 -0.09 0.04 -0.06 0.01 -0.01 -0.04 21 1 -0.02 0.02 -0.01 -0.05 0.07 -0.07 0.07 -0.01 -0.04 4 5 6 A A A Frequencies -- 144.0474 217.9131 221.8607 Red. masses -- 4.4206 1.1212 2.5094 Frc consts -- 0.0540 0.0314 0.0728 IR Inten -- 3.6305 1.4090 1.6087 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.05 -0.06 0.53 0.06 -0.08 -0.12 -0.13 -0.09 2 6 -0.01 0.02 -0.03 0.02 0.00 0.00 -0.01 -0.05 -0.10 3 1 -0.03 0.05 0.00 -0.16 0.06 0.49 0.00 -0.01 -0.21 4 1 -0.05 0.06 -0.12 -0.30 -0.11 -0.37 0.03 -0.03 -0.05 5 6 -0.01 0.04 0.07 0.01 -0.01 -0.02 0.01 -0.04 -0.03 6 6 -0.09 -0.05 0.05 0.00 0.01 -0.04 0.01 -0.04 -0.03 7 1 -0.16 -0.12 0.06 0.00 0.04 -0.03 0.09 -0.01 -0.05 8 1 -0.10 -0.03 0.15 0.01 0.01 -0.07 0.03 -0.04 -0.07 9 6 -0.06 -0.08 -0.08 -0.02 0.02 0.00 -0.04 0.04 0.15 10 1 0.00 -0.17 -0.26 -0.05 0.08 0.13 -0.20 0.24 0.51 11 6 -0.10 -0.03 0.02 -0.05 0.00 0.01 0.04 0.04 0.04 12 1 -0.06 -0.06 0.08 -0.06 0.00 0.01 0.03 0.07 -0.01 13 1 -0.16 0.01 0.01 -0.07 0.00 0.00 0.13 -0.01 0.07 14 1 -0.11 -0.02 0.05 -0.04 -0.02 0.04 0.03 0.07 0.00 15 6 0.06 0.15 0.09 0.02 -0.02 -0.02 0.19 -0.02 -0.05 16 1 0.16 0.02 -0.02 0.13 -0.19 -0.07 0.24 -0.02 -0.18 17 1 -0.11 0.16 0.18 -0.18 -0.02 -0.01 0.23 -0.02 -0.06 18 1 0.18 0.35 0.11 0.14 0.15 0.01 0.27 -0.03 0.06 19 8 -0.04 0.02 0.20 0.00 -0.01 0.01 -0.06 0.03 0.11 20 8 0.21 -0.09 -0.28 0.02 0.00 0.04 -0.12 0.01 -0.08 21 1 0.11 0.23 -0.41 -0.05 -0.02 0.05 -0.33 0.14 -0.13 7 8 9 A A A Frequencies -- 265.0814 273.8656 282.9140 Red. masses -- 1.1110 1.6773 1.3485 Frc consts -- 0.0460 0.0741 0.0636 IR Inten -- 6.6554 52.8865 64.8358 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.01 -0.04 0.05 0.00 -0.01 0.04 -0.03 -0.02 2 6 0.05 0.00 -0.01 -0.12 0.00 0.02 0.11 -0.01 -0.02 3 1 0.00 0.00 0.16 -0.25 0.13 0.21 0.18 -0.10 -0.12 4 1 -0.05 0.00 -0.15 -0.30 -0.15 -0.12 0.20 0.10 0.03 5 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.01 0.00 6 6 -0.02 -0.03 0.01 0.02 0.00 0.02 -0.03 -0.01 -0.01 7 1 -0.03 -0.06 0.00 0.01 -0.02 0.02 -0.04 -0.03 -0.01 8 1 -0.02 -0.03 0.04 0.01 0.01 0.06 0.04 -0.02 0.00 9 6 -0.04 0.00 0.01 0.06 -0.05 -0.04 -0.07 0.05 0.03 10 1 -0.09 0.04 0.08 0.10 -0.11 -0.17 -0.15 0.16 0.23 11 6 -0.02 0.00 -0.02 0.05 -0.02 0.01 -0.08 0.01 -0.02 12 1 0.01 0.03 -0.05 0.08 -0.03 0.04 -0.12 0.03 -0.06 13 1 -0.01 -0.04 -0.03 0.02 0.00 0.01 -0.08 -0.02 -0.03 14 1 -0.03 0.02 0.00 0.03 0.00 0.03 -0.07 -0.02 0.00 15 6 -0.01 0.00 0.01 0.08 0.04 0.02 0.00 -0.02 0.00 16 1 -0.27 0.45 0.13 0.01 0.21 -0.02 0.01 -0.02 0.00 17 1 0.50 0.02 -0.04 0.29 0.05 0.02 -0.01 -0.02 0.00 18 1 -0.28 -0.44 -0.06 0.03 -0.11 0.04 0.01 -0.01 0.00 19 8 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 20 8 0.04 0.01 0.00 -0.13 0.02 -0.05 0.00 0.00 0.01 21 1 -0.17 0.04 -0.02 0.69 -0.06 -0.01 0.84 -0.10 0.06 10 11 12 A A A Frequencies -- 339.1597 356.4523 377.2376 Red. masses -- 2.7594 2.3460 2.0294 Frc consts -- 0.1870 0.1756 0.1702 IR Inten -- 2.1216 7.7631 5.0022 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.26 -0.14 -0.03 0.16 0.19 0.06 0.03 0.01 2 6 0.07 -0.09 -0.10 0.04 -0.03 0.15 0.03 0.00 0.01 3 1 0.08 -0.09 -0.12 0.07 -0.10 0.18 0.05 -0.04 0.03 4 1 0.05 0.04 -0.22 0.10 -0.10 0.29 0.05 0.03 0.00 5 6 0.04 -0.06 0.07 0.03 -0.06 -0.01 0.00 -0.01 0.00 6 6 0.08 0.13 -0.01 0.01 -0.04 -0.02 -0.01 0.05 -0.13 7 1 0.02 0.26 0.03 -0.05 -0.06 -0.01 0.02 0.36 -0.08 8 1 0.18 0.10 -0.18 0.04 -0.05 -0.02 -0.12 0.01 -0.43 9 6 0.09 0.16 -0.03 -0.02 0.01 -0.04 0.06 -0.12 -0.07 10 1 0.28 -0.03 -0.33 -0.18 0.20 0.32 -0.11 0.14 0.46 11 6 -0.07 -0.02 -0.03 -0.06 0.01 -0.02 0.12 0.01 0.03 12 1 -0.23 -0.04 -0.09 -0.04 0.01 -0.01 0.30 0.01 0.13 13 1 -0.21 -0.01 -0.09 -0.12 0.00 -0.04 0.15 0.03 0.06 14 1 0.02 -0.22 0.06 -0.07 0.00 0.05 0.02 0.18 0.02 15 6 -0.05 0.02 0.11 0.05 0.19 0.04 -0.11 0.05 0.02 16 1 -0.11 0.08 0.20 0.05 0.30 -0.11 -0.16 0.08 0.13 17 1 -0.03 0.03 0.17 0.09 0.24 0.32 -0.13 0.06 0.08 18 1 -0.14 0.00 -0.01 0.07 0.34 -0.04 -0.19 0.08 -0.12 19 8 0.03 -0.04 0.08 0.07 -0.07 -0.12 -0.05 -0.01 0.10 20 8 -0.14 -0.06 -0.04 -0.08 -0.05 -0.03 -0.02 -0.03 0.00 21 1 -0.20 0.03 -0.07 -0.26 -0.08 -0.02 0.16 0.02 -0.02 13 14 15 A A A Frequencies -- 389.8178 468.4409 491.7532 Red. masses -- 1.9637 2.4397 2.6119 Frc consts -- 0.1758 0.3154 0.3721 IR Inten -- 16.8400 4.4503 11.2106 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.21 0.06 -0.08 0.26 0.12 0.16 0.10 -0.07 2 6 0.10 0.04 0.05 -0.01 0.03 0.06 0.05 0.15 -0.04 3 1 0.18 -0.18 0.18 -0.01 0.00 0.13 0.15 -0.02 -0.05 4 1 0.15 0.13 0.05 0.02 -0.11 0.21 0.13 0.37 -0.10 5 6 -0.08 0.00 -0.05 0.02 0.00 -0.12 -0.08 0.11 0.05 6 6 -0.03 0.05 -0.02 0.13 -0.08 0.00 -0.01 0.09 0.13 7 1 0.10 0.14 -0.03 0.15 -0.46 -0.08 -0.09 -0.10 0.12 8 1 -0.07 0.03 -0.10 0.28 -0.04 0.34 -0.04 0.11 0.30 9 6 -0.03 0.02 0.14 0.11 0.09 -0.04 0.09 -0.03 -0.14 10 1 0.24 -0.34 -0.54 0.07 0.14 0.06 -0.07 0.23 0.39 11 6 0.06 0.00 0.01 -0.02 -0.02 0.00 0.01 -0.02 0.01 12 1 0.01 0.02 -0.05 -0.12 -0.04 -0.01 0.09 -0.05 0.11 13 1 0.22 -0.02 0.07 -0.19 -0.01 -0.07 -0.14 0.04 -0.03 14 1 0.09 0.02 -0.13 0.04 -0.19 0.14 -0.01 -0.01 0.13 15 6 0.03 0.06 -0.07 -0.07 0.03 -0.14 0.05 -0.04 0.00 16 1 0.04 0.12 -0.20 -0.12 0.03 -0.01 0.10 -0.09 -0.08 17 1 0.11 0.07 -0.02 -0.11 0.03 -0.12 0.12 -0.08 -0.22 18 1 0.08 0.05 -0.01 -0.16 0.03 -0.26 0.14 -0.18 0.23 19 8 -0.10 -0.05 0.00 -0.09 0.01 0.15 -0.05 -0.08 -0.05 20 8 -0.02 -0.08 0.00 -0.02 -0.03 0.01 -0.06 -0.12 0.00 21 1 0.05 -0.08 0.00 0.08 0.06 -0.03 -0.13 -0.11 -0.01 16 17 18 A A A Frequencies -- 577.5055 753.1822 882.7871 Red. masses -- 3.8252 3.8875 2.2338 Frc consts -- 0.7516 1.2993 1.0257 IR Inten -- 4.0028 0.5186 12.3223 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.24 0.00 0.04 -0.22 0.04 -0.18 -0.10 0.03 2 6 0.01 0.21 -0.03 0.02 -0.21 0.04 0.09 0.00 0.01 3 1 -0.07 0.35 -0.03 0.04 -0.28 0.06 -0.14 0.46 -0.06 4 1 -0.04 0.03 0.04 0.03 -0.21 0.05 -0.10 -0.40 0.04 5 6 0.20 0.11 -0.03 0.02 0.00 0.00 0.14 0.03 0.01 6 6 -0.04 -0.04 -0.04 -0.10 0.18 0.22 0.05 -0.03 0.14 7 1 -0.02 -0.05 -0.05 -0.14 0.21 0.23 0.16 0.43 0.19 8 1 -0.19 -0.02 0.05 -0.20 0.18 0.19 -0.09 -0.08 -0.29 9 6 -0.13 -0.04 0.09 -0.02 -0.05 -0.03 0.01 -0.04 0.01 10 1 -0.10 -0.15 -0.14 -0.03 0.00 0.08 -0.13 -0.03 -0.05 11 6 -0.04 0.02 -0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.05 12 1 -0.02 0.06 -0.07 0.10 -0.02 0.06 -0.06 0.00 0.00 13 1 0.14 -0.03 0.04 0.01 0.04 0.01 -0.14 0.07 -0.07 14 1 -0.07 0.12 -0.15 -0.07 0.11 -0.04 -0.05 0.02 0.01 15 6 -0.02 0.00 -0.04 -0.04 0.05 -0.28 0.03 0.01 -0.03 16 1 -0.09 -0.16 0.39 -0.04 0.04 -0.27 0.00 -0.02 0.12 17 1 -0.22 -0.05 -0.25 -0.05 0.04 -0.34 -0.04 0.00 -0.07 18 1 -0.21 -0.08 -0.25 -0.06 0.04 -0.31 -0.04 0.01 -0.13 19 8 0.21 -0.08 0.09 0.14 -0.01 0.08 -0.17 0.03 -0.06 20 8 -0.13 -0.13 -0.02 -0.01 0.03 -0.01 0.01 -0.05 0.01 21 1 -0.05 -0.02 -0.06 0.01 0.09 -0.03 0.01 -0.09 0.03 19 20 21 A A A Frequencies -- 883.7446 933.9772 950.4751 Red. masses -- 1.9739 1.9282 1.3669 Frc consts -- 0.9083 0.9910 0.7275 IR Inten -- 8.0254 0.5164 1.0466 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.17 0.02 0.05 0.17 0.00 0.00 0.39 0.02 2 6 0.04 -0.09 0.02 -0.03 -0.04 -0.03 -0.02 -0.07 -0.07 3 1 -0.03 0.07 -0.03 0.05 -0.26 0.09 0.03 -0.32 0.20 4 1 -0.03 -0.21 0.01 0.06 0.01 0.07 0.10 -0.21 0.20 5 6 0.10 0.06 -0.03 -0.01 0.02 -0.06 -0.01 0.05 -0.05 6 6 -0.11 0.12 -0.08 0.15 0.08 0.02 -0.03 -0.03 0.02 7 1 -0.23 -0.44 -0.15 0.34 -0.07 -0.06 0.01 0.12 0.03 8 1 -0.04 0.19 0.46 0.17 0.10 0.16 -0.12 -0.05 -0.12 9 6 -0.01 0.04 -0.01 -0.02 -0.11 0.03 0.01 0.02 0.00 10 1 0.17 0.02 0.07 0.16 -0.13 0.14 -0.11 0.04 -0.06 11 6 0.04 -0.05 0.05 -0.15 0.01 -0.07 0.04 0.01 0.00 12 1 0.11 -0.01 0.02 0.19 0.05 0.02 -0.09 -0.03 0.01 13 1 0.17 -0.07 0.10 0.16 0.07 0.08 -0.13 0.02 -0.07 14 1 0.02 0.04 -0.04 -0.34 0.44 -0.34 0.11 -0.16 0.14 15 6 0.07 0.00 0.05 0.02 0.01 0.07 0.03 0.08 0.07 16 1 -0.02 -0.05 0.38 0.02 -0.07 0.19 0.07 -0.21 0.35 17 1 -0.12 0.00 0.05 -0.03 -0.01 -0.02 -0.09 -0.02 -0.41 18 1 -0.11 0.02 -0.20 -0.01 -0.05 0.06 -0.02 -0.21 0.20 19 8 -0.09 0.01 -0.05 -0.02 -0.01 0.01 0.00 -0.02 0.00 20 8 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 21 1 -0.02 -0.08 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 975.5445 994.8649 1012.4434 Red. masses -- 1.7543 1.6014 2.2075 Frc consts -- 0.9836 0.9339 1.3332 IR Inten -- 2.0726 0.6164 2.6173 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.35 0.01 -0.05 0.29 0.00 -0.17 0.36 0.02 2 6 0.00 -0.06 0.07 0.01 0.04 -0.06 0.05 -0.01 -0.09 3 1 0.02 -0.02 -0.06 -0.02 0.03 0.07 -0.09 0.13 0.12 4 1 -0.03 0.07 -0.08 0.03 -0.12 0.09 -0.01 -0.46 0.18 5 6 -0.01 0.09 0.09 0.01 -0.06 -0.05 -0.02 -0.05 -0.04 6 6 0.07 -0.05 -0.07 -0.03 0.03 0.07 -0.03 0.03 0.01 7 1 -0.04 -0.05 -0.04 -0.06 0.08 0.08 -0.19 -0.02 0.04 8 1 0.04 -0.04 -0.03 -0.01 0.02 -0.01 0.16 0.02 0.01 9 6 0.02 -0.03 -0.03 0.03 -0.03 -0.08 -0.01 0.03 -0.02 10 1 0.03 -0.01 0.04 0.01 0.02 0.05 0.14 0.01 0.04 11 6 -0.05 0.04 0.07 -0.04 0.05 0.11 -0.01 -0.04 0.02 12 1 -0.22 0.24 -0.35 -0.28 0.29 -0.44 0.14 -0.01 0.03 13 1 0.28 -0.31 0.08 0.34 -0.40 0.10 0.14 -0.02 0.09 14 1 0.07 -0.07 -0.19 0.14 -0.13 -0.20 -0.08 0.12 -0.09 15 6 -0.04 0.09 -0.04 0.02 -0.05 0.02 -0.08 -0.02 0.04 16 1 0.06 -0.10 -0.06 -0.03 0.05 0.00 0.04 0.02 -0.34 17 1 0.01 0.01 -0.47 0.01 -0.01 0.25 0.16 -0.01 0.03 18 1 0.04 -0.15 0.25 -0.02 0.08 -0.12 0.14 -0.04 0.35 19 8 0.00 0.05 -0.02 -0.01 -0.06 0.02 0.06 0.18 0.00 20 8 -0.01 -0.06 0.01 0.01 0.06 -0.01 -0.01 -0.15 0.03 21 1 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.06 0.07 -0.05 25 26 27 A A A Frequencies -- 1023.5409 1085.5805 1157.8509 Red. masses -- 2.0812 1.5372 1.9057 Frc consts -- 1.2846 1.0674 1.5053 IR Inten -- 1.6629 0.5719 0.8841 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.01 -0.03 0.07 0.11 -0.02 0.01 0.08 0.00 2 6 -0.10 -0.02 0.01 -0.05 0.04 -0.01 -0.01 0.01 -0.02 3 1 0.10 -0.38 0.01 0.03 -0.13 0.02 0.00 -0.03 0.02 4 1 0.06 0.34 -0.05 0.04 0.21 -0.01 0.01 -0.01 0.02 5 6 -0.01 -0.01 -0.04 0.00 -0.06 0.06 0.01 -0.01 0.03 6 6 0.00 0.01 0.04 -0.01 -0.07 0.04 -0.10 -0.06 -0.03 7 1 0.24 0.06 -0.02 -0.37 0.15 0.18 -0.33 -0.05 0.04 8 1 -0.22 0.02 0.03 0.34 -0.13 -0.26 -0.21 -0.06 -0.03 9 6 0.01 -0.05 0.00 0.00 0.09 -0.04 0.17 -0.05 0.10 10 1 -0.17 -0.01 -0.03 0.18 0.06 0.02 0.72 -0.13 0.34 11 6 0.01 0.06 0.00 -0.02 -0.09 0.03 -0.06 0.11 -0.08 12 1 -0.21 0.06 -0.12 0.26 -0.02 0.06 -0.16 0.06 -0.05 13 1 -0.11 -0.06 -0.09 0.25 -0.01 0.17 -0.18 0.09 -0.14 14 1 0.13 -0.17 0.07 -0.14 0.19 -0.15 -0.05 0.06 -0.03 15 6 0.08 -0.05 0.00 0.07 0.03 -0.05 0.00 0.00 -0.01 16 1 -0.06 0.06 0.25 -0.01 -0.05 0.26 -0.01 0.01 -0.02 17 1 -0.12 0.00 0.28 -0.14 0.00 -0.15 0.00 0.00 -0.01 18 1 -0.11 0.12 -0.39 -0.12 -0.02 -0.28 0.00 0.01 -0.03 19 8 0.02 0.17 -0.03 -0.02 0.03 -0.03 0.00 0.00 0.00 20 8 -0.01 -0.14 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.06 0.02 -0.03 0.00 -0.02 0.01 0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1186.0306 1217.9878 1261.3488 Red. masses -- 2.0881 2.0085 2.7280 Frc consts -- 1.7306 1.7556 2.5572 IR Inten -- 38.3297 7.4461 29.3277 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.23 -0.04 -0.05 0.25 0.00 -0.21 0.14 0.01 2 6 -0.10 -0.04 -0.05 0.00 0.02 -0.06 0.07 -0.05 -0.08 3 1 0.07 -0.42 0.11 -0.05 0.03 0.10 -0.08 0.02 0.25 4 1 0.15 0.16 0.13 0.05 -0.07 0.08 0.03 -0.43 0.17 5 6 0.21 0.11 0.06 -0.01 -0.06 0.14 -0.18 0.21 0.18 6 6 0.06 -0.03 -0.03 0.09 0.10 -0.05 0.06 -0.07 -0.05 7 1 -0.36 0.10 0.12 -0.41 -0.13 0.04 0.15 0.03 -0.06 8 1 -0.25 0.01 0.09 0.55 0.09 0.10 -0.25 -0.05 0.02 9 6 -0.02 0.03 0.01 -0.10 -0.13 0.04 0.03 0.05 -0.01 10 1 -0.14 0.03 -0.07 -0.07 -0.16 0.03 -0.02 0.06 -0.03 11 6 0.00 -0.03 0.01 0.06 0.07 -0.02 -0.02 -0.03 0.00 12 1 0.04 -0.02 0.02 -0.24 -0.05 0.02 0.08 0.01 0.00 13 1 0.04 0.02 0.04 -0.22 -0.02 -0.16 0.08 0.02 0.06 14 1 -0.03 0.04 0.00 0.15 -0.18 0.19 -0.05 0.05 -0.05 15 6 -0.08 -0.07 -0.01 0.02 0.01 -0.04 0.07 -0.09 -0.05 16 1 -0.03 0.12 -0.38 0.00 0.02 0.00 -0.13 0.24 0.04 17 1 0.21 -0.01 0.20 -0.07 0.00 -0.11 -0.16 -0.03 0.25 18 1 0.12 0.16 0.10 -0.06 0.00 -0.16 -0.06 0.19 -0.40 19 8 -0.06 -0.01 -0.01 -0.02 0.01 -0.02 0.03 -0.03 -0.01 20 8 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 -0.01 -0.09 0.03 -0.03 -0.03 0.01 -0.01 0.10 -0.04 31 32 33 A A A Frequencies -- 1314.3564 1324.1997 1395.6730 Red. masses -- 1.4103 1.7615 1.2522 Frc consts -- 1.4355 1.8198 1.4371 IR Inten -- 9.3073 5.7878 3.1986 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.04 -0.03 0.03 -0.27 -0.01 0.01 0.17 0.04 2 6 -0.03 0.00 -0.02 0.00 -0.01 0.04 0.00 -0.04 0.01 3 1 0.01 -0.12 0.06 0.11 -0.17 -0.07 -0.08 0.16 -0.07 4 1 0.06 0.00 0.10 -0.10 -0.14 -0.03 0.04 0.15 -0.07 5 6 0.08 0.04 0.08 -0.03 0.17 -0.15 0.00 -0.02 -0.01 6 6 -0.13 -0.01 0.02 0.01 -0.03 0.04 0.05 -0.02 0.00 7 1 0.68 -0.12 -0.21 -0.35 0.12 0.16 0.05 0.16 0.04 8 1 0.47 -0.07 -0.19 0.52 -0.09 -0.24 -0.25 0.02 0.16 9 6 -0.03 0.00 -0.03 -0.07 -0.03 -0.01 -0.09 0.03 -0.04 10 1 0.24 -0.02 0.11 0.26 -0.08 0.12 0.38 -0.04 0.16 11 6 0.01 0.02 0.00 0.03 0.02 0.00 -0.02 0.06 -0.04 12 1 0.02 -0.02 0.05 -0.06 -0.03 0.04 0.15 -0.15 0.36 13 1 0.03 -0.06 -0.01 -0.03 -0.04 -0.05 0.31 -0.27 0.01 14 1 0.06 -0.08 0.03 0.07 -0.08 0.08 0.15 -0.32 0.20 15 6 -0.02 -0.01 0.00 0.00 -0.05 0.01 0.00 0.01 0.02 16 1 0.00 0.05 -0.17 -0.09 0.06 0.14 0.05 -0.03 -0.09 17 1 0.06 -0.02 -0.07 0.04 0.00 0.28 0.00 -0.01 -0.06 18 1 0.00 0.08 -0.05 0.12 0.08 0.09 -0.08 -0.01 -0.08 19 8 -0.01 0.00 -0.01 0.02 -0.02 0.01 -0.01 -0.01 -0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 21 1 -0.02 -0.06 0.02 0.01 0.16 -0.06 0.04 0.21 -0.07 34 35 36 A A A Frequencies -- 1396.4513 1408.5637 1420.9626 Red. masses -- 1.1547 1.3668 1.2648 Frc consts -- 1.3267 1.5978 1.5047 IR Inten -- 61.9279 19.8848 10.3339 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.15 -0.03 0.01 0.20 0.07 -0.04 -0.39 -0.09 2 6 0.01 0.04 -0.01 0.01 -0.07 0.03 0.00 0.12 -0.01 3 1 0.06 -0.12 0.07 -0.09 0.20 -0.13 0.23 -0.40 0.10 4 1 -0.05 -0.13 0.03 0.02 0.18 -0.13 -0.16 -0.38 0.12 5 6 -0.02 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 -0.01 6 6 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 7 1 0.01 0.04 0.02 -0.11 -0.01 0.04 -0.07 -0.05 0.01 8 1 -0.10 0.01 0.04 0.09 -0.02 -0.09 -0.07 0.01 -0.01 9 6 -0.04 0.01 -0.02 0.00 -0.01 0.00 0.02 0.00 0.01 10 1 0.13 -0.01 0.06 -0.02 0.00 -0.01 -0.10 0.01 -0.04 11 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.02 12 1 0.05 -0.05 0.12 -0.06 0.03 -0.09 0.07 -0.05 0.13 13 1 0.10 -0.09 0.00 -0.09 0.07 -0.01 0.11 -0.10 0.01 14 1 0.05 -0.11 0.06 -0.03 0.08 -0.03 0.03 -0.09 0.04 15 6 0.00 0.01 -0.03 0.02 -0.03 0.13 0.01 0.00 0.08 16 1 -0.02 -0.04 0.08 0.07 0.24 -0.43 0.12 0.05 -0.31 17 1 0.00 0.03 0.10 -0.13 -0.13 -0.40 -0.05 -0.06 -0.27 18 1 0.03 -0.05 0.07 -0.20 0.15 -0.34 -0.20 0.03 -0.25 19 8 0.01 0.04 0.04 0.01 0.01 0.02 -0.01 -0.01 -0.01 20 8 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 21 1 -0.11 -0.84 0.28 -0.05 -0.34 0.11 0.03 0.17 -0.06 37 38 39 A A A Frequencies -- 1430.1755 1476.3379 1484.5290 Red. masses -- 1.5104 1.0550 1.0634 Frc consts -- 1.8202 1.3548 1.3808 IR Inten -- 8.3732 5.1836 2.5525 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 -0.02 -0.07 -0.02 0.01 0.14 0.19 0.02 2 6 0.00 0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 0.03 3 1 0.07 -0.11 0.01 -0.03 0.01 0.07 0.16 -0.09 -0.34 4 1 -0.06 -0.11 0.03 0.02 0.05 -0.02 -0.20 -0.19 -0.10 5 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 6 6 0.05 -0.02 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.02 7 1 0.14 0.16 0.02 0.00 -0.02 0.00 0.05 0.20 0.01 8 1 -0.26 0.02 0.16 0.05 -0.01 -0.03 0.08 0.03 0.23 9 6 -0.13 0.03 -0.06 0.02 -0.01 0.00 0.01 -0.02 0.01 10 1 0.49 -0.05 0.21 -0.05 0.00 -0.04 -0.02 -0.01 0.01 11 6 0.10 -0.06 0.05 0.01 -0.01 -0.05 -0.03 -0.01 -0.02 12 1 -0.30 0.09 -0.34 -0.43 -0.11 -0.07 0.17 0.18 -0.21 13 1 -0.29 0.26 -0.02 0.44 0.09 0.19 0.16 0.34 0.18 14 1 -0.10 0.29 0.00 -0.27 0.22 0.60 0.05 -0.23 0.24 15 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 16 1 0.04 -0.01 -0.07 0.06 -0.13 0.01 -0.16 0.26 0.09 17 1 -0.04 -0.01 -0.06 0.14 0.02 0.03 -0.16 -0.04 -0.14 18 1 -0.06 -0.04 -0.04 -0.04 0.03 -0.07 0.16 0.10 0.13 19 8 -0.01 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 0.02 0.08 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1489.1163 1493.0140 1494.1423 Red. masses -- 1.0550 1.0796 1.0690 Frc consts -- 1.3784 1.4178 1.4060 IR Inten -- 1.9141 0.7393 0.8015 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 0.08 -0.06 -0.21 0.06 0.05 0.18 -0.23 -0.09 2 6 -0.03 0.01 0.01 0.02 0.01 0.00 -0.02 0.00 -0.03 3 1 0.04 0.10 -0.37 0.05 -0.09 0.06 -0.17 0.18 0.18 4 1 0.01 -0.21 0.21 -0.10 0.03 -0.18 0.27 0.08 0.32 5 6 -0.01 -0.01 0.01 0.00 -0.03 0.01 -0.01 0.00 -0.02 6 6 0.02 0.02 0.02 0.03 0.03 0.03 0.03 0.03 0.03 7 1 -0.01 -0.26 -0.03 -0.03 -0.35 -0.03 -0.07 -0.29 -0.02 8 1 -0.15 -0.02 -0.24 -0.21 -0.02 -0.32 -0.13 -0.02 -0.29 9 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.00 10 1 0.00 0.01 -0.01 0.07 -0.01 0.03 0.09 -0.03 0.04 11 6 0.02 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 12 1 -0.22 -0.17 0.16 0.00 -0.01 0.02 0.23 0.20 -0.22 13 1 0.05 -0.24 -0.07 0.00 -0.02 -0.01 0.07 0.36 0.15 14 1 -0.10 0.20 0.01 0.01 -0.01 0.00 0.10 -0.26 0.16 15 6 0.02 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 16 1 -0.11 0.23 0.00 -0.18 0.11 0.28 0.02 0.01 -0.04 17 1 -0.28 -0.01 0.00 0.27 -0.06 -0.32 -0.07 0.01 0.03 18 1 0.07 -0.10 0.14 0.26 0.49 0.01 -0.04 -0.08 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 0.01 0.02 -0.01 0.01 0.02 -0.01 43 44 45 A A A Frequencies -- 1505.1035 1520.5965 2990.1557 Red. masses -- 1.0592 1.0634 1.0470 Frc consts -- 1.4137 1.4487 5.5152 IR Inten -- 9.7525 5.3897 30.1482 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 -0.04 0.39 -0.15 -0.10 0.00 0.00 0.00 2 6 0.00 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 -0.14 0.05 0.38 -0.09 0.19 -0.09 0.00 0.00 0.00 4 1 0.20 0.19 0.12 0.18 -0.10 0.36 0.00 0.00 0.00 5 6 0.02 -0.03 -0.03 -0.04 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 7 1 0.02 0.21 0.02 0.00 0.25 0.03 -0.01 0.01 -0.03 8 1 0.07 0.02 0.20 0.08 0.02 0.25 0.00 -0.02 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 -0.01 0.00 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 12 1 -0.10 -0.07 0.07 -0.01 -0.02 0.02 -0.21 0.71 0.45 13 1 0.04 -0.11 -0.02 -0.04 -0.04 -0.03 0.17 0.11 -0.37 14 1 -0.05 0.08 0.02 0.00 0.03 -0.06 -0.21 -0.14 -0.05 15 6 0.02 -0.03 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 16 1 -0.23 0.45 0.05 0.00 -0.15 0.18 0.00 0.00 0.00 17 1 -0.34 -0.07 -0.20 0.42 -0.03 -0.20 0.00 0.00 0.00 18 1 0.21 0.06 0.22 0.06 0.38 -0.15 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 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3018.6869 3034.6771 3056.8786 Red. masses -- 1.0622 1.0904 1.0348 Frc consts -- 5.7031 5.9166 5.6974 IR Inten -- 30.1026 18.5755 18.5145 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.08 -0.08 0.49 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 3 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.19 -0.12 4 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.34 -0.17 -0.25 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.22 -0.17 0.85 -0.01 0.01 -0.04 0.00 0.00 0.00 8 1 0.02 0.43 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 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 0.01 0.00 11 6 0.00 0.00 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.01 0.05 0.03 -0.10 0.38 0.21 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 -0.34 -0.28 0.76 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.14 0.07 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 16 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.31 0.15 0.10 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.30 0.05 18 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.27 0.14 0.19 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 -- 3060.5840 3083.3926 3124.6874 Red. masses -- 1.0356 1.0987 1.0951 Frc consts -- 5.7157 6.1543 6.2996 IR Inten -- 10.6325 14.7245 22.2491 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.06 -0.37 0.00 0.00 0.02 0.00 0.00 0.01 2 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.14 0.08 0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.25 0.13 0.18 -0.01 0.00 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 0.01 -0.08 0.04 0.00 0.00 0.00 7 1 -0.01 0.01 -0.04 -0.11 0.07 -0.40 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.04 0.89 -0.13 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.11 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.11 0.08 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.08 0.06 -0.21 14 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.80 0.48 0.18 15 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.42 0.21 0.14 -0.01 -0.01 0.00 0.02 0.01 0.01 17 1 0.02 -0.41 0.07 0.00 -0.02 0.00 0.00 -0.01 0.00 18 1 -0.37 0.19 0.25 0.01 0.00 -0.01 0.02 -0.01 -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 52 53 54 A A A Frequencies -- 3134.8724 3136.4230 3144.3400 Red. masses -- 1.1027 1.1026 1.1020 Frc consts -- 6.3847 6.3905 6.4193 IR Inten -- 8.6891 21.6368 22.5433 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.03 -0.16 0.12 -0.13 0.71 0.01 -0.02 0.14 2 6 -0.03 0.00 0.02 0.00 -0.02 -0.09 -0.09 -0.01 0.00 3 1 0.10 0.06 0.04 0.29 0.15 0.07 0.65 0.35 0.21 4 1 0.24 -0.12 -0.17 -0.40 0.20 0.26 0.41 -0.22 -0.30 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 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 15 6 0.08 0.01 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 16 1 -0.57 -0.29 -0.20 -0.18 -0.09 -0.06 0.17 0.09 0.06 17 1 0.02 -0.04 0.01 0.01 -0.07 0.01 0.00 0.02 0.00 18 1 -0.47 0.25 0.34 -0.12 0.06 0.09 0.13 -0.07 -0.10 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 -- 3146.4935 3194.4621 3840.6331 Red. masses -- 1.1023 1.0887 1.0684 Frc consts -- 6.4299 6.5459 9.2855 IR Inten -- 14.6690 19.7509 35.7385 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.00 0.03 0.02 0.01 0.00 0.00 0.00 4 1 -0.03 0.02 0.02 0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.08 0.03 0.00 0.00 0.00 10 1 0.00 -0.02 0.01 0.28 0.88 -0.35 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 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 0.00 -0.01 0.01 0.01 -0.04 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.10 0.06 0.02 0.00 0.00 0.00 15 6 0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.84 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.31 0.15 0.22 -0.01 0.00 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 0.00 0.02 0.06 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.36 -0.93 ------------------- - 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 -- 628.034471367.656101541.58602 X 0.99953 -0.03031 0.00514 Y 0.03030 0.99954 0.00129 Z -0.00518 -0.00113 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13791 0.06333 0.05618 Rotational constants (GHZ): 2.87363 1.31959 1.17070 Zero-point vibrational energy 478889.7 (Joules/Mol) 114.45739 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.76 102.94 128.67 207.25 313.53 (Kelvin) 319.21 381.39 394.03 407.05 487.97 512.85 542.76 560.86 673.98 707.52 830.90 1083.66 1270.13 1271.51 1343.78 1367.52 1403.59 1431.39 1456.68 1472.65 1561.91 1665.89 1706.43 1752.41 1814.80 1891.06 1905.23 2008.06 2009.18 2026.61 2044.45 2057.70 2124.12 2135.90 2142.50 2148.11 2149.73 2165.51 2187.80 4302.16 4343.21 4366.22 4398.16 4403.49 4436.31 4495.72 4510.38 4512.61 4524.00 4527.10 4596.11 5525.81 Zero-point correction= 0.182399 (Hartree/Particle) Thermal correction to Energy= 0.193333 Thermal correction to Enthalpy= 0.194277 Thermal correction to Gibbs Free Energy= 0.145887 Sum of electronic and zero-point Energies= -386.612988 Sum of electronic and thermal Energies= -386.602054 Sum of electronic and thermal Enthalpies= -386.601110 Sum of electronic and thermal Free Energies= -386.649500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.318 38.992 101.846 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.673 Vibrational 119.541 33.030 31.607 Vibration 1 0.596 1.974 4.517 Vibration 2 0.598 1.968 4.110 Vibration 3 0.602 1.957 3.673 Vibration 4 0.616 1.909 2.749 Vibration 5 0.646 1.814 1.976 Vibration 6 0.648 1.808 1.944 Vibration 7 0.671 1.737 1.628 Vibration 8 0.676 1.722 1.572 Vibration 9 0.682 1.705 1.516 Vibration 10 0.719 1.597 1.216 Vibration 11 0.732 1.562 1.138 Vibration 12 0.748 1.519 1.050 Vibration 13 0.758 1.492 1.001 Vibration 14 0.826 1.320 0.742 Vibration 15 0.847 1.268 0.679 Vibration 16 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.788532D-67 -67.103181 -154.510784 Total V=0 0.623120D+17 16.794571 38.670930 Vib (Bot) 0.192192D-80 -80.716265 -185.856068 Vib (Bot) 1 0.354779D+01 0.549958 1.266326 Vib (Bot) 2 0.288189D+01 0.459678 1.058448 Vib (Bot) 3 0.229933D+01 0.361601 0.832618 Vib (Bot) 4 0.141003D+01 0.149228 0.343609 Vib (Bot) 5 0.908509D+00 -0.041671 -0.095950 Vib (Bot) 6 0.890870D+00 -0.050186 -0.115557 Vib (Bot) 7 0.730879D+00 -0.136154 -0.313507 Vib (Bot) 8 0.704282D+00 -0.152254 -0.350577 Vib (Bot) 9 0.678528D+00 -0.168432 -0.387829 Vib (Bot) 10 0.547776D+00 -0.261397 -0.601889 Vib (Bot) 11 0.515419D+00 -0.287840 -0.662776 Vib (Bot) 12 0.480212D+00 -0.318567 -0.733527 Vib (Bot) 13 0.460611D+00 -0.336665 -0.775200 Vib (Bot) 14 0.360548D+00 -0.443036 -1.020129 Vib (Bot) 15 0.336657D+00 -0.472812 -1.088691 Vib (Bot) 16 0.264522D+00 -0.577539 -1.329832 Vib (V=0) 0.151875D+04 3.181487 7.325645 Vib (V=0) 1 0.408285D+01 0.610964 1.406796 Vib (V=0) 2 0.342495D+01 0.534654 1.231086 Vib (V=0) 3 0.285307D+01 0.455312 1.048394 Vib (V=0) 4 0.199605D+01 0.300172 0.691172 Vib (V=0) 5 0.153701D+01 0.186677 0.429839 Vib (V=0) 6 0.152159D+01 0.182298 0.419757 Vib (V=0) 7 0.138554D+01 0.141620 0.326091 Vib (V=0) 8 0.136372D+01 0.134725 0.310216 Vib (V=0) 9 0.134285D+01 0.128028 0.294796 Vib (V=0) 10 0.124166D+01 0.094002 0.216449 Vib (V=0) 11 0.121809D+01 0.085680 0.197286 Vib (V=0) 12 0.119326D+01 0.076734 0.176686 Vib (V=0) 13 0.117983D+01 0.071818 0.165367 Vib (V=0) 14 0.111644D+01 0.047834 0.110143 Vib (V=0) 15 0.110278D+01 0.042487 0.097830 Vib (V=0) 16 0.106566D+01 0.027619 0.063595 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.411918D+06 5.614810 12.928579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001245 0.000000740 0.000001135 2 6 0.000001384 0.000003005 -0.000002102 3 1 -0.000000528 0.000000888 -0.000000514 4 1 0.000001978 -0.000002001 -0.000001417 5 6 0.000005835 0.000001109 0.000001072 6 6 -0.000001194 0.000003140 -0.000000064 7 1 -0.000000044 0.000001138 0.000003619 8 1 -0.000001727 0.000002193 -0.000001107 9 6 -0.000004612 -0.000007016 0.000001263 10 1 0.000002158 -0.000000380 0.000001284 11 6 -0.000000455 0.000000093 0.000001570 12 1 0.000000125 0.000003671 0.000001696 13 1 0.000001883 0.000001190 -0.000000721 14 1 0.000000329 0.000000621 0.000001064 15 6 -0.000001088 -0.000001288 -0.000002459 16 1 -0.000001197 -0.000000882 0.000000503 17 1 0.000000385 0.000001100 0.000000651 18 1 0.000001974 -0.000000577 -0.000002701 19 8 -0.000004922 -0.000003691 -0.000002136 20 8 -0.000002466 -0.000006969 -0.000005812 21 1 0.000000936 0.000003914 0.000005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007016 RMS 0.000002533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010236 RMS 0.000002354 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 --- 0.00019 0.00139 0.00272 0.00350 0.00404 Eigenvalues --- 0.00569 0.00888 0.01484 0.04041 0.04176 Eigenvalues --- 0.04430 0.04495 0.04572 0.04613 0.04724 Eigenvalues --- 0.05571 0.05730 0.06679 0.06993 0.07756 Eigenvalues --- 0.10730 0.11536 0.11981 0.12186 0.12543 Eigenvalues --- 0.13199 0.13546 0.13691 0.14036 0.14381 Eigenvalues --- 0.14888 0.17635 0.18183 0.18353 0.18841 Eigenvalues --- 0.20250 0.25192 0.27051 0.28911 0.30882 Eigenvalues --- 0.31184 0.31963 0.32381 0.32923 0.33856 Eigenvalues --- 0.33981 0.34183 0.34230 0.34367 0.34468 Eigenvalues --- 0.34651 0.34863 0.34955 0.35298 0.36132 Eigenvalues --- 0.44922 0.52885 Angle between quadratic step and forces= 82.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017292 RMS(Int)= 0.00000002 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 2.05964 0.00000 0.00000 0.00000 0.00000 2.05963 R2 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R3 2.05829 0.00000 0.00000 -0.00001 -0.00001 2.05828 R4 2.87529 0.00000 0.00000 0.00001 0.00001 2.87529 R5 2.92243 -0.00001 0.00000 -0.00002 -0.00002 2.92241 R6 2.87572 0.00000 0.00000 -0.00001 -0.00001 2.87571 R7 2.71690 0.00001 0.00000 0.00003 0.00003 2.71693 R8 2.06977 0.00000 0.00000 -0.00001 -0.00001 2.06976 R9 2.06426 0.00000 0.00000 0.00000 0.00000 2.06425 R10 2.80908 0.00000 0.00000 -0.00001 -0.00001 2.80907 R11 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R12 2.80551 0.00000 0.00000 0.00000 0.00000 2.80551 R13 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 R14 2.07034 0.00000 0.00000 -0.00002 -0.00002 2.07032 R15 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R16 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975 R17 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R18 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R19 2.69355 0.00000 0.00000 0.00001 0.00001 2.69356 R20 1.81723 -0.00001 0.00000 -0.00001 -0.00001 1.81722 A1 1.89715 0.00000 0.00000 -0.00001 -0.00001 1.89715 A2 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A3 1.93384 0.00000 0.00000 0.00001 0.00001 1.93385 A4 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A5 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A6 1.92518 0.00000 0.00000 -0.00001 -0.00001 1.92517 A7 1.94329 0.00000 0.00000 -0.00002 -0.00002 1.94328 A8 1.94104 0.00000 0.00000 0.00000 0.00000 1.94105 A9 1.78008 0.00000 0.00000 0.00001 0.00001 1.78009 A10 1.95430 0.00000 0.00000 0.00001 0.00001 1.95430 A11 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A12 1.92639 0.00000 0.00000 -0.00001 -0.00001 1.92638 A13 1.86050 0.00000 0.00000 -0.00002 -0.00002 1.86048 A14 1.87728 0.00000 0.00000 0.00000 0.00000 1.87727 A15 2.00432 0.00000 0.00000 -0.00001 -0.00001 2.00430 A16 1.87856 0.00000 0.00000 0.00001 0.00001 1.87856 A17 1.92806 0.00000 0.00000 -0.00001 -0.00001 1.92805 A18 1.91036 0.00000 0.00000 0.00003 0.00003 1.91040 A19 2.07497 0.00000 0.00000 -0.00002 -0.00002 2.07495 A20 2.12301 0.00001 0.00000 0.00008 0.00008 2.12309 A21 2.08500 -0.00001 0.00000 -0.00006 -0.00006 2.08494 A22 1.94405 0.00000 0.00000 0.00001 0.00001 1.94406 A23 1.94724 0.00000 0.00000 0.00003 0.00003 1.94727 A24 1.95695 0.00000 0.00000 -0.00003 -0.00003 1.95692 A25 1.84722 0.00000 0.00000 0.00002 0.00002 1.84724 A26 1.87753 0.00000 0.00000 -0.00003 -0.00003 1.87750 A27 1.88577 0.00000 0.00000 0.00000 0.00000 1.88577 A28 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A29 1.93655 0.00000 0.00000 0.00001 0.00001 1.93656 A30 1.92072 0.00000 0.00000 -0.00001 -0.00001 1.92071 A31 1.89561 0.00000 0.00000 -0.00001 -0.00001 1.89560 A32 1.89659 0.00000 0.00000 -0.00001 -0.00001 1.89658 A33 1.89545 0.00000 0.00000 0.00000 0.00000 1.89545 A34 1.92098 0.00000 0.00000 0.00001 0.00001 1.92099 A35 1.76729 0.00000 0.00000 -0.00001 -0.00001 1.76729 D1 0.97485 0.00000 0.00000 -0.00003 -0.00003 0.97482 D2 -3.11564 0.00000 0.00000 -0.00003 -0.00003 -3.11566 D3 -1.06209 0.00000 0.00000 -0.00003 -0.00003 -1.06211 D4 -1.11998 0.00000 0.00000 -0.00003 -0.00003 -1.12000 D5 1.07272 0.00000 0.00000 -0.00003 -0.00003 1.07269 D6 3.12627 0.00000 0.00000 -0.00002 -0.00002 3.12625 D7 3.07589 0.00000 0.00000 -0.00002 -0.00002 3.07587 D8 -1.01460 0.00000 0.00000 -0.00002 -0.00002 -1.01462 D9 1.03895 0.00000 0.00000 -0.00002 -0.00002 1.03893 D10 -1.02041 0.00000 0.00000 0.00001 0.00001 -1.02040 D11 -3.03114 0.00000 0.00000 0.00001 0.00001 -3.03112 D12 1.12094 0.00000 0.00000 -0.00002 -0.00002 1.12092 D13 3.07745 0.00000 0.00000 0.00001 0.00001 3.07747 D14 1.06673 0.00000 0.00000 0.00001 0.00001 1.06674 D15 -1.06439 0.00000 0.00000 -0.00002 -0.00002 -1.06440 D16 0.93482 0.00000 0.00000 0.00002 0.00002 0.93484 D17 -1.07591 0.00000 0.00000 0.00002 0.00002 -1.07589 D18 3.07617 0.00000 0.00000 -0.00001 -0.00001 3.07616 D19 -1.07284 0.00000 0.00000 0.00002 0.00002 -1.07282 D20 3.11350 0.00000 0.00000 0.00002 0.00002 3.11352 D21 1.01520 0.00000 0.00000 0.00001 0.00001 1.01521 D22 1.11372 0.00000 0.00000 0.00001 0.00001 1.11373 D23 -0.98312 0.00000 0.00000 0.00001 0.00001 -0.98312 D24 -3.08142 0.00000 0.00000 0.00000 0.00000 -3.08143 D25 -3.03547 0.00000 0.00000 0.00001 0.00001 -3.03546 D26 1.15087 0.00000 0.00000 0.00000 0.00000 1.15088 D27 -0.94743 0.00000 0.00000 0.00000 0.00000 -0.94743 D28 -3.08482 0.00000 0.00000 -0.00001 -0.00001 -3.08483 D29 1.13834 0.00000 0.00000 0.00000 0.00000 1.13835 D30 -1.02079 0.00000 0.00000 0.00000 0.00000 -1.02079 D31 -1.34495 0.00000 0.00000 -0.00029 -0.00029 -1.34524 D32 1.81872 0.00000 0.00000 -0.00022 -0.00022 1.81850 D33 0.75962 0.00000 0.00000 -0.00033 -0.00033 0.75930 D34 -2.35989 0.00000 0.00000 -0.00026 -0.00026 -2.36015 D35 2.82514 0.00000 0.00000 -0.00030 -0.00030 2.82483 D36 -0.29438 0.00000 0.00000 -0.00023 -0.00023 -0.29461 D37 1.15254 0.00000 0.00000 0.00050 0.00050 1.15305 D38 -0.90751 0.00000 0.00000 0.00046 0.00046 -0.90705 D39 -3.02552 0.00000 0.00000 0.00045 0.00045 -3.02506 D40 -1.96685 0.00000 0.00000 0.00057 0.00057 -1.96628 D41 2.25628 0.00000 0.00000 0.00053 0.00053 2.25681 D42 0.13828 0.00000 0.00000 0.00052 0.00052 0.13880 D43 -1.91634 0.00000 0.00000 0.00013 0.00013 -1.91621 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-2.061382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4377 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0953 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0924 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4865 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0816 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4846 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0976 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0956 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(15,16) 1.09 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4254 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9616 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6989 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6732 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8007 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.603 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7093 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3046 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.3425 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2136 -DE/DX = 0.0 ! ! A9 A(2,5,19) 101.991 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9729 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.5041 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.3739 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.5988 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.56 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8389 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6333 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4695 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4558 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.8869 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6393 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.4618 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.3861 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5687 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.1248 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.8379 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5744 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.0465 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9042 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.9561 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.0493 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6104 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6664 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6013 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0638 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.2585 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.8549 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.5128 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.853 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.1699 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.4624 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.1221 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.2355 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.1322 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.5276 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.4651 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -173.6713 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 64.225 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 176.3251 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 61.1189 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -60.9848 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.5612 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.645 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 176.2513 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.4695 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.3904 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.1665 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 63.8113 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -56.3288 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -176.5526 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.9197 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.9402 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.2837 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.7473 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 65.2223 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.4868 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -77.06 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 104.2049 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 43.5233 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -135.2118 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 161.8684 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -16.8667 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 66.036 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -51.9965 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -173.3493 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -112.692 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 129.2755 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 7.9228 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -109.798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE144\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\\M014\\0,2\H,-0.8540980123,2.0300211686,-1.3264500744\C,-0.68249 76285,1.869043843,-0.2622373569\H,0.2345380789,2.3812195798,0.02489712 55\H,-1.5119236308,2.3033490032,0.2943505497\C,-0.5592864663,0.3843017 6,0.0466809412\C,0.5518144298,-0.2768160035,-0.8018373143\H,0.28537665 59,-0.109915212,-1.851021639\H,0.5113132969,-1.3527048836,-0.617262514 9\C,1.9256161767,0.2210028495,-0.5288406981\H,2.224298734,1.1786872553 ,-0.933179955\C,2.9003224559,-0.5751987928,0.2586174724\H,3.1833066752 ,-1.4957791218,-0.2678704881\H,2.4771516649,-0.8966964373,1.2166636592 \H,3.8138555305,-0.0193084713,0.4629787902\C,-0.3558189371,0.146757394 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 6 days 0 hours 4 minutes 12.7 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 18:15:15 2018.