Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148183/Gau-25847.inp" -scrdir="/scratch/8148183/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 25852. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1ts18.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.63066 -1.86165 0.56071 1 0.99911 -2.72245 0.32011 1 2.66044 -2.08988 0.2691 1 1.60404 -1.69791 1.64399 6 1.13257 -0.63269 -0.18511 1 1.22803 -0.75753 -1.27091 6 -0.35087 -0.2623 0.14928 1 -0.4985 -0.37651 1.23218 6 -0.72942 1.13922 -0.29191 1 -1.14888 1.16015 -1.30151 1 0.53686 1.63849 -0.53376 6 -1.3879 2.05815 0.70641 1 -0.8174 2.11499 1.64133 1 -1.49637 3.07259 0.30816 1 -2.39462 1.68542 0.95338 8 1.95168 0.4631 0.22346 8 1.70174 1.54991 -0.65877 1 -2.70809 -1.96616 0.19312 8 -1.10926 -1.26968 -0.53605 8 -2.51101 -1.08151 -0.16508 Add virtual bond connecting atoms O17 and H11 Dist= 2.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5214 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5651 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5173 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4351 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5082 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1749 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1015 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.422 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9745 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4622 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6875 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7125 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7957 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5067 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2373 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8496 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3928 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.3738 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.969 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.7139 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.6996 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.517 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.2575 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.1375 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 103.4575 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4284 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.0651 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.1896 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.4492 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.6363 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.5953 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.6382 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5244 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 109.9533 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.2707 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.5673 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.7235 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.9514 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.5484 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.1645 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.8054 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.2655 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 58.7389 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 177.0789 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.4459 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 178.4504 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -63.2096 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.6057 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -61.3899 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 56.9502 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 42.0458 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 164.774 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -73.5876 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 166.5146 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -70.7571 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 50.8813 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -75.9768 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 46.7514 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 168.3898 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 167.7345 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.3435 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -70.1744 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 91.4027 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -129.2924 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -147.083 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -7.7781 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -25.1881 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 114.1168 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 174.2985 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 59.241 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -63.4285 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 51.6219 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 172.8883 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -67.6836 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -170.3058 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -49.0394 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 70.3887 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 55.4823 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -123.399 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630655 -1.861654 0.560706 2 1 0 0.999112 -2.722453 0.320111 3 1 0 2.660436 -2.089882 0.269095 4 1 0 1.604042 -1.697906 1.643987 5 6 0 1.132570 -0.632692 -0.185106 6 1 0 1.228028 -0.757526 -1.270909 7 6 0 -0.350871 -0.262302 0.149284 8 1 0 -0.498502 -0.376512 1.232179 9 6 0 -0.729424 1.139215 -0.291912 10 1 0 -1.148885 1.160150 -1.301510 11 1 0 0.536858 1.638492 -0.533759 12 6 0 -1.387901 2.058148 0.706413 13 1 0 -0.817403 2.114991 1.641328 14 1 0 -1.496373 3.072585 0.308155 15 1 0 -2.394622 1.685424 0.953378 16 8 0 1.951680 0.463096 0.223455 17 8 0 1.701742 1.549911 -0.658769 18 1 0 -2.708085 -1.966157 0.193124 19 8 0 -1.109263 -1.269682 -0.536046 20 8 0 -2.511007 -1.081512 -0.165076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094398 0.000000 3 H 1.094337 1.778411 0.000000 4 H 1.095910 1.779968 1.777622 0.000000 5 C 1.521405 2.154102 2.159647 2.168536 0.000000 6 H 2.176240 2.538638 2.489694 3.085826 1.097116 7 C 2.579465 2.811402 3.524539 2.848996 1.565121 8 H 2.681386 2.928849 3.720491 2.517213 2.175941 9 C 3.911796 4.274914 4.715183 4.152352 2.572564 10 H 4.508325 4.724209 5.247898 4.941968 3.108967 11 H 3.826914 4.467730 4.365195 4.124683 2.373754 12 C 4.949521 5.357351 5.812610 4.892720 3.793178 13 H 4.793166 5.333498 5.626664 4.516812 3.832495 14 H 5.847119 6.309521 6.628096 5.844194 4.569871 15 H 5.379480 5.598914 6.346242 5.283292 4.371601 16 O 2.370919 3.326327 2.649927 2.609347 1.427801 17 O 3.623665 4.439030 3.876612 3.982530 2.304793 18 H 4.355537 3.785686 5.370484 4.557565 4.083114 19 O 3.010058 2.699777 3.941016 3.506842 2.356848 20 O 4.276534 3.905001 5.286694 4.537210 3.671171 6 7 8 9 10 6 H 0.000000 7 C 2.180623 0.000000 8 H 3.064560 1.098863 0.000000 9 C 2.896149 1.517302 2.161853 0.000000 10 H 3.054199 2.182888 3.033794 1.093469 0.000000 11 H 2.600386 2.206270 2.872412 1.382475 1.913108 12 C 4.322141 2.601982 2.644812 1.508205 2.212529 13 H 4.573430 2.845236 2.544934 2.167325 3.111575 14 H 4.958382 3.529715 3.707538 2.164766 2.523723 15 H 4.902963 2.935493 2.815063 2.149878 2.629124 16 O 2.060756 2.415253 2.779543 2.812660 3.524898 17 O 2.433801 2.854871 3.482508 2.492754 2.948068 18 H 4.370031 2.908866 2.913565 3.713986 3.799846 19 O 2.503049 1.435148 2.073017 2.450850 2.547860 20 O 3.912572 2.331548 2.549416 2.849869 2.858655 11 12 13 14 15 11 H 0.000000 12 C 2.327839 0.000000 13 H 2.606161 1.096707 0.000000 14 H 2.626684 1.095198 1.776327 0.000000 15 H 3.287454 1.101545 1.773534 1.774086 0.000000 16 O 1.989133 3.732324 3.522349 4.325006 4.573534 17 O 1.174917 3.415834 3.457724 3.671705 4.404268 18 H 4.904234 4.266308 4.725224 5.183667 3.743032 19 O 3.341735 3.563116 4.035115 4.440474 3.550096 20 O 4.101686 3.446495 4.043392 4.302319 2.986707 16 17 18 19 20 16 O 0.000000 17 O 1.421955 0.000000 18 H 5.255055 5.703949 0.000000 19 O 3.598435 3.983330 1.890238 0.000000 20 O 4.738391 4.991530 0.974548 1.462160 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.630655 -1.861654 0.560706 2 1 0 0.999112 -2.722453 0.320111 3 1 0 2.660436 -2.089882 0.269095 4 1 0 1.604042 -1.697906 1.643987 5 6 0 1.132570 -0.632692 -0.185106 6 1 0 1.228028 -0.757526 -1.270909 7 6 0 -0.350871 -0.262302 0.149284 8 1 0 -0.498502 -0.376512 1.232179 9 6 0 -0.729424 1.139215 -0.291912 10 1 0 -1.148885 1.160150 -1.301510 11 1 0 0.536858 1.638492 -0.533759 12 6 0 -1.387901 2.058148 0.706413 13 1 0 -0.817403 2.114991 1.641328 14 1 0 -1.496373 3.072585 0.308155 15 1 0 -2.394622 1.685424 0.953378 16 8 0 1.951680 0.463096 0.223455 17 8 0 1.701742 1.549911 -0.658769 18 1 0 -2.708085 -1.966157 0.193124 19 8 0 -1.109263 -1.269682 -0.536046 20 8 0 -2.511007 -1.081512 -0.165076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8490405 1.3471101 0.8765184 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.8955579117 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 504.8841007673 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.67D-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) = -497.816624463 A.U. after 18 cycles NFock= 18 Conv=0.85D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.87387298D+02 **** Warning!!: The largest beta MO coefficient is 0.84900024D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-01 9.86D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.07D-03 1.81D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.63D-04 4.32D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.63D-06 3.63D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-07 2.99D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-09 3.04D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-11 2.76D-07. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-13 2.78D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.47D-14 8.77D-09. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 5.72D-09. 12 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 8.39D-09. 9 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.59D-15 3.91D-09. 9 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-14 7.46D-09. 9 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 6.09D-09. 9 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-14 5.72D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 7.70D-15 4.37D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-14 6.41D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 8.18D-15 4.03D-09. 7 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 4.54D-09. 7 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-14 6.11D-09. 7 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 4.84D-09. 7 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 5.01D-09. 5 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 4.66D-15 3.43D-09. 5 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-14 8.42D-09. 5 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 5.23D-09. 5 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 4.94D-09. 5 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-14 4.86D-09. 5 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 7.68D-15 3.46D-09. 5 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 5.77D-09. 5 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 6.42D-15 3.71D-09. 5 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 4.38D-09. 5 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 3.30D-15 2.45D-09. 5 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 9.22D-15 4.09D-09. 5 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 5.07D-09. 5 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-14 6.14D-09. 5 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 6.39D-15 3.46D-09. 5 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-14 5.88D-09. 5 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 6.13D-15 4.00D-09. 5 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 8.24D-15 4.74D-09. 5 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 3.40D-15 2.46D-09. 5 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 5.17D-09. 4 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 2.48D-15 2.03D-09. 4 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 6.30D-15 3.74D-09. 4 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 9.83D-15 4.88D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 3.39D-15 2.81D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-15 2.86D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 7.22D-15 4.98D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 4.50D-15 3.36D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 8.42D-15 4.54D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 5.21D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 7.43D-15 4.35D-09. 3 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 6.76D-15 4.18D-09. 3 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-15 4.44D-09. 3 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 4.38D-15 3.51D-09. 3 vectors produced by pass 54 Test12= 7.31D-14 1.59D-09 XBig12= 9.40D-15 5.42D-09. 3 vectors produced by pass 55 Test12= 7.31D-14 1.59D-09 XBig12= 4.73D-15 3.60D-09. 3 vectors produced by pass 56 Test12= 7.31D-14 1.59D-09 XBig12= 3.52D-15 3.34D-09. 3 vectors produced by pass 57 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-14 6.19D-09. 3 vectors produced by pass 58 Test12= 7.31D-14 1.59D-09 XBig12= 5.91D-15 3.70D-09. 3 vectors produced by pass 59 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.06D-09. 3 vectors produced by pass 60 Test12= 7.31D-14 1.59D-09 XBig12= 5.13D-15 3.23D-09. 3 vectors produced by pass 61 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.08D-09. 3 vectors produced by pass 62 Test12= 7.31D-14 1.59D-09 XBig12= 4.55D-15 2.87D-09. 3 vectors produced by pass 63 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-15 5.00D-09. 3 vectors produced by pass 64 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-14 7.36D-09. 3 vectors produced by pass 65 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-15 3.28D-09. 3 vectors produced by pass 66 Test12= 7.31D-14 1.59D-09 XBig12= 4.96D-15 3.08D-09. 3 vectors produced by pass 67 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 5.29D-09. 3 vectors produced by pass 68 Test12= 7.31D-14 1.59D-09 XBig12= 4.32D-15 3.84D-09. 3 vectors produced by pass 69 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 5.64D-09. 3 vectors produced by pass 70 Test12= 7.31D-14 1.59D-09 XBig12= 2.59D-15 2.28D-09. 3 vectors produced by pass 71 Test12= 7.31D-14 1.59D-09 XBig12= 5.71D-15 3.55D-09. 3 vectors produced by pass 72 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 4.82D-09. 3 vectors produced by pass 73 Test12= 7.31D-14 1.59D-09 XBig12= 3.88D-15 3.40D-09. 3 vectors produced by pass 74 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 4.63D-09. 3 vectors produced by pass 75 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.79D-09. 3 vectors produced by pass 76 Test12= 7.31D-14 1.59D-09 XBig12= 6.04D-15 3.02D-09. 3 vectors produced by pass 77 Test12= 7.31D-14 1.59D-09 XBig12= 5.18D-15 3.35D-09. 3 vectors produced by pass 78 Test12= 7.31D-14 1.59D-09 XBig12= 7.84D-15 4.19D-09. 3 vectors produced by pass 79 Test12= 7.31D-14 1.59D-09 XBig12= 3.33D-15 2.45D-09. 3 vectors produced by pass 80 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-14 5.29D-09. 3 vectors produced by pass 81 Test12= 7.31D-14 1.59D-09 XBig12= 8.92D-15 4.26D-09. 3 vectors produced by pass 82 Test12= 7.31D-14 1.59D-09 XBig12= 8.09D-15 3.91D-09. 3 vectors produced by pass 83 Test12= 7.31D-14 1.59D-09 XBig12= 5.34D-15 3.42D-09. 3 vectors produced by pass 84 Test12= 7.31D-14 1.59D-09 XBig12= 9.20D-15 4.41D-09. 3 vectors produced by pass 85 Test12= 7.31D-14 1.59D-09 XBig12= 4.07D-15 3.10D-09. 3 vectors produced by pass 86 Test12= 7.31D-14 1.59D-09 XBig12= 4.94D-15 2.94D-09. 3 vectors produced by pass 87 Test12= 7.31D-14 1.59D-09 XBig12= 7.43D-15 3.54D-09. 3 vectors produced by pass 88 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-15 3.19D-09. 3 vectors produced by pass 89 Test12= 7.31D-14 1.59D-09 XBig12= 7.41D-15 3.49D-09. 3 vectors produced by pass 90 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 4.12D-09. 2 vectors produced by pass 91 Test12= 7.31D-14 1.59D-09 XBig12= 3.66D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 836 with 63 vectors. 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) (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) 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) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33125 -19.32599 -19.31969 -19.30807 -10.36240 Alpha occ. eigenvalues -- -10.35995 -10.32138 -10.29447 -10.29156 -1.23622 Alpha occ. eigenvalues -- -1.22920 -1.03904 -0.99571 -0.90370 -0.85157 Alpha occ. eigenvalues -- -0.79292 -0.71540 -0.69839 -0.63746 -0.62451 Alpha occ. eigenvalues -- -0.58384 -0.57571 -0.55746 -0.53972 -0.53009 Alpha occ. eigenvalues -- -0.50554 -0.50180 -0.48623 -0.48161 -0.46011 Alpha occ. eigenvalues -- -0.45150 -0.44566 -0.42130 -0.41159 -0.37058 Alpha occ. eigenvalues -- -0.35400 -0.30861 Alpha virt. eigenvalues -- 0.02533 0.03445 0.03915 0.03992 0.05341 Alpha virt. eigenvalues -- 0.05575 0.05686 0.06009 0.06928 0.07599 Alpha virt. eigenvalues -- 0.07872 0.08090 0.09947 0.10285 0.11143 Alpha virt. eigenvalues -- 0.11458 0.11816 0.12353 0.12454 0.12832 Alpha virt. eigenvalues -- 0.13181 0.13856 0.14143 0.14804 0.14975 Alpha virt. eigenvalues -- 0.15461 0.15813 0.16132 0.16756 0.17569 Alpha virt. eigenvalues -- 0.17961 0.18927 0.19507 0.20024 0.20294 Alpha virt. eigenvalues -- 0.20789 0.21950 0.22259 0.22557 0.23256 Alpha virt. eigenvalues -- 0.23626 0.24169 0.24494 0.25011 0.25158 Alpha virt. eigenvalues -- 0.25214 0.26364 0.26669 0.27696 0.28121 Alpha virt. eigenvalues -- 0.28336 0.28507 0.28819 0.29708 0.30614 Alpha virt. eigenvalues -- 0.31452 0.31857 0.32164 0.32687 0.32963 Alpha virt. eigenvalues -- 0.34437 0.34487 0.34785 0.35238 0.35568 Alpha virt. eigenvalues -- 0.36435 0.36646 0.37244 0.37784 0.38179 Alpha virt. eigenvalues -- 0.38478 0.39019 0.39376 0.39588 0.40004 Alpha virt. eigenvalues -- 0.40346 0.40641 0.41629 0.41984 0.42341 Alpha virt. eigenvalues -- 0.42483 0.43116 0.43579 0.43814 0.44405 Alpha virt. eigenvalues -- 0.44801 0.45250 0.45729 0.45933 0.47052 Alpha virt. eigenvalues -- 0.47378 0.48124 0.49312 0.49997 0.50590 Alpha virt. eigenvalues -- 0.50992 0.51304 0.51743 0.52621 0.52977 Alpha virt. eigenvalues -- 0.53146 0.53312 0.53593 0.54027 0.55172 Alpha virt. eigenvalues -- 0.56218 0.56733 0.57099 0.58202 0.58612 Alpha virt. eigenvalues -- 0.58663 0.59438 0.59507 0.60713 0.60975 Alpha virt. eigenvalues -- 0.62298 0.62388 0.63176 0.64433 0.64899 Alpha virt. eigenvalues -- 0.65109 0.66618 0.66744 0.68181 0.68744 Alpha virt. eigenvalues -- 0.70772 0.71147 0.72043 0.72850 0.72942 Alpha virt. eigenvalues -- 0.74451 0.74738 0.75520 0.75678 0.76787 Alpha virt. eigenvalues -- 0.77785 0.78062 0.78763 0.79787 0.80083 Alpha virt. eigenvalues -- 0.80652 0.80765 0.81576 0.82191 0.82570 Alpha virt. eigenvalues -- 0.83430 0.84502 0.84737 0.85554 0.85698 Alpha virt. eigenvalues -- 0.86813 0.87162 0.87521 0.88323 0.89192 Alpha virt. eigenvalues -- 0.89499 0.90477 0.91134 0.91780 0.92469 Alpha virt. eigenvalues -- 0.92828 0.93771 0.94036 0.95048 0.95399 Alpha virt. eigenvalues -- 0.95800 0.96222 0.97413 0.97916 0.98440 Alpha virt. eigenvalues -- 0.99069 0.99659 1.00110 1.00723 1.01022 Alpha virt. eigenvalues -- 1.01570 1.01846 1.02846 1.03735 1.04391 Alpha virt. eigenvalues -- 1.05312 1.05982 1.06467 1.06772 1.07694 Alpha virt. eigenvalues -- 1.08179 1.09543 1.10141 1.11078 1.12035 Alpha virt. eigenvalues -- 1.12248 1.12971 1.13377 1.13788 1.14766 Alpha virt. eigenvalues -- 1.15689 1.16357 1.17021 1.17588 1.18240 Alpha virt. eigenvalues -- 1.18645 1.20238 1.20826 1.21522 1.22794 Alpha virt. eigenvalues -- 1.23883 1.24640 1.24956 1.25400 1.26399 Alpha virt. eigenvalues -- 1.26650 1.27823 1.28777 1.29463 1.29769 Alpha virt. eigenvalues -- 1.30013 1.31176 1.32265 1.33478 1.34290 Alpha virt. eigenvalues -- 1.34590 1.35273 1.35396 1.36832 1.37223 Alpha virt. eigenvalues -- 1.38732 1.40435 1.41842 1.41926 1.42898 Alpha virt. eigenvalues -- 1.43340 1.43984 1.44522 1.45350 1.46194 Alpha virt. eigenvalues -- 1.48207 1.48753 1.49483 1.50008 1.50653 Alpha virt. eigenvalues -- 1.51126 1.51880 1.52691 1.53840 1.53902 Alpha virt. eigenvalues -- 1.55025 1.55296 1.55808 1.56731 1.57320 Alpha virt. eigenvalues -- 1.58019 1.58173 1.59608 1.59999 1.61250 Alpha virt. eigenvalues -- 1.61473 1.61922 1.62336 1.62834 1.63315 Alpha virt. eigenvalues -- 1.64234 1.65193 1.65881 1.67570 1.67796 Alpha virt. eigenvalues -- 1.68842 1.69259 1.69668 1.71027 1.72014 Alpha virt. eigenvalues -- 1.72976 1.73559 1.73998 1.74684 1.75018 Alpha virt. eigenvalues -- 1.76310 1.77312 1.77815 1.78536 1.80445 Alpha virt. eigenvalues -- 1.81576 1.82268 1.82904 1.83982 1.84275 Alpha virt. eigenvalues -- 1.85080 1.86604 1.87091 1.88747 1.89269 Alpha virt. eigenvalues -- 1.90421 1.90641 1.90830 1.91424 1.93198 Alpha virt. eigenvalues -- 1.94692 1.95913 1.97757 1.98692 1.99905 Alpha virt. eigenvalues -- 2.01216 2.02819 2.04297 2.05300 2.06109 Alpha virt. eigenvalues -- 2.06636 2.07536 2.08755 2.09469 2.10382 Alpha virt. eigenvalues -- 2.11802 2.12071 2.12477 2.13252 2.14044 Alpha virt. eigenvalues -- 2.15380 2.16993 2.17917 2.19106 2.19855 Alpha virt. eigenvalues -- 2.21251 2.21513 2.22851 2.25446 2.26279 Alpha virt. eigenvalues -- 2.28193 2.29406 2.30139 2.30848 2.32809 Alpha virt. eigenvalues -- 2.33669 2.35143 2.36285 2.37859 2.38134 Alpha virt. eigenvalues -- 2.39075 2.40396 2.42204 2.43125 2.44682 Alpha virt. eigenvalues -- 2.45458 2.46545 2.48345 2.51313 2.52270 Alpha virt. eigenvalues -- 2.53579 2.54337 2.55721 2.57878 2.58417 Alpha virt. eigenvalues -- 2.61062 2.61758 2.63970 2.66657 2.67616 Alpha virt. eigenvalues -- 2.68925 2.70674 2.72136 2.73891 2.77971 Alpha virt. eigenvalues -- 2.78470 2.80111 2.80518 2.81971 2.83018 Alpha virt. eigenvalues -- 2.84712 2.87472 2.89344 2.90697 2.92073 Alpha virt. eigenvalues -- 2.94619 2.96107 2.97839 2.99147 3.00545 Alpha virt. eigenvalues -- 3.02039 3.04664 3.06813 3.08969 3.10802 Alpha virt. eigenvalues -- 3.14410 3.14651 3.16548 3.19918 3.20501 Alpha virt. eigenvalues -- 3.21714 3.23554 3.24754 3.26533 3.26791 Alpha virt. eigenvalues -- 3.28219 3.29458 3.32135 3.32425 3.34445 Alpha virt. eigenvalues -- 3.37441 3.38313 3.39707 3.40581 3.41473 Alpha virt. eigenvalues -- 3.43484 3.44515 3.45563 3.47142 3.48348 Alpha virt. eigenvalues -- 3.48830 3.49616 3.50346 3.51972 3.54914 Alpha virt. eigenvalues -- 3.55056 3.57978 3.59123 3.59550 3.60954 Alpha virt. eigenvalues -- 3.61906 3.62692 3.64202 3.65633 3.66997 Alpha virt. eigenvalues -- 3.68869 3.69733 3.70644 3.71313 3.72669 Alpha virt. eigenvalues -- 3.73832 3.74717 3.75573 3.76643 3.79304 Alpha virt. eigenvalues -- 3.79935 3.80483 3.82323 3.85931 3.86907 Alpha virt. eigenvalues -- 3.88403 3.90271 3.91000 3.93390 3.94733 Alpha virt. eigenvalues -- 3.95732 3.97074 3.97926 3.98424 4.00794 Alpha virt. eigenvalues -- 4.01426 4.02299 4.03487 4.04844 4.05823 Alpha virt. eigenvalues -- 4.06938 4.07972 4.09067 4.10230 4.10667 Alpha virt. eigenvalues -- 4.12397 4.14209 4.16027 4.17237 4.18471 Alpha virt. eigenvalues -- 4.19463 4.21472 4.21663 4.23321 4.24597 Alpha virt. eigenvalues -- 4.26410 4.27326 4.28389 4.31016 4.31629 Alpha virt. eigenvalues -- 4.33418 4.34629 4.37292 4.37360 4.40180 Alpha virt. eigenvalues -- 4.40652 4.42575 4.43731 4.45335 4.46626 Alpha virt. eigenvalues -- 4.50010 4.51166 4.52067 4.54019 4.54413 Alpha virt. eigenvalues -- 4.55495 4.57190 4.58343 4.59307 4.60016 Alpha virt. eigenvalues -- 4.62711 4.63475 4.63798 4.67158 4.69966 Alpha virt. eigenvalues -- 4.70779 4.72140 4.72426 4.75796 4.79069 Alpha virt. eigenvalues -- 4.79557 4.80529 4.84785 4.85542 4.86854 Alpha virt. eigenvalues -- 4.88858 4.90058 4.91468 4.94522 4.96363 Alpha virt. eigenvalues -- 4.97272 4.97992 5.00451 5.00823 5.02434 Alpha virt. eigenvalues -- 5.03023 5.04255 5.05592 5.06314 5.07807 Alpha virt. eigenvalues -- 5.09471 5.11114 5.11570 5.12432 5.14581 Alpha virt. eigenvalues -- 5.15506 5.18857 5.21634 5.21965 5.23887 Alpha virt. eigenvalues -- 5.25354 5.27483 5.28073 5.31357 5.33510 Alpha virt. eigenvalues -- 5.33881 5.38312 5.38659 5.40741 5.42931 Alpha virt. eigenvalues -- 5.45203 5.48373 5.50966 5.53485 5.54570 Alpha virt. eigenvalues -- 5.59633 5.61850 5.62872 5.65918 5.66816 Alpha virt. eigenvalues -- 5.69627 5.73814 5.79183 5.81381 5.82606 Alpha virt. eigenvalues -- 5.86000 5.90097 5.91451 5.93004 5.95604 Alpha virt. eigenvalues -- 5.99102 6.00950 6.04001 6.11903 6.14544 Alpha virt. eigenvalues -- 6.24115 6.26659 6.27339 6.32474 6.33708 Alpha virt. eigenvalues -- 6.36386 6.39944 6.44370 6.46581 6.49129 Alpha virt. eigenvalues -- 6.50775 6.52322 6.54844 6.56455 6.57557 Alpha virt. eigenvalues -- 6.62254 6.63967 6.66195 6.68797 6.71329 Alpha virt. eigenvalues -- 6.73738 6.74014 6.80232 6.81917 6.82920 Alpha virt. eigenvalues -- 6.86500 6.89051 6.90854 6.93430 6.94822 Alpha virt. eigenvalues -- 6.98090 6.99263 7.03339 7.05045 7.08235 Alpha virt. eigenvalues -- 7.08848 7.09545 7.12908 7.18262 7.20221 Alpha virt. eigenvalues -- 7.22211 7.30725 7.32838 7.39896 7.46855 Alpha virt. eigenvalues -- 7.47709 7.53924 7.59248 7.66729 7.80500 Alpha virt. eigenvalues -- 7.82996 7.93069 7.98984 8.12552 8.31194 Alpha virt. eigenvalues -- 8.41027 14.19750 14.54117 14.97146 15.49370 Alpha virt. eigenvalues -- 16.93659 17.46147 17.89991 18.46339 18.66368 Beta occ. eigenvalues -- -19.33035 -19.32598 -19.31857 -19.29817 -10.36265 Beta occ. eigenvalues -- -10.35956 -10.31349 -10.29461 -10.29157 -1.23429 Beta occ. eigenvalues -- -1.21871 -1.03687 -0.97939 -0.88998 -0.84669 Beta occ. eigenvalues -- -0.79059 -0.70705 -0.68985 -0.63132 -0.61517 Beta occ. eigenvalues -- -0.57860 -0.56802 -0.55244 -0.53013 -0.52056 Beta occ. eigenvalues -- -0.49829 -0.49376 -0.48468 -0.47819 -0.45493 Beta occ. eigenvalues -- -0.44525 -0.43263 -0.41545 -0.39648 -0.36682 Beta occ. eigenvalues -- -0.33915 Beta virt. eigenvalues -- -0.04770 0.02583 0.03542 0.03954 0.04048 Beta virt. eigenvalues -- 0.05462 0.05621 0.05754 0.06133 0.07022 Beta virt. eigenvalues -- 0.07703 0.07975 0.08256 0.10174 0.10335 Beta virt. eigenvalues -- 0.11229 0.11580 0.11908 0.12479 0.12650 Beta virt. eigenvalues -- 0.13050 0.13267 0.13915 0.14242 0.14933 Beta virt. eigenvalues -- 0.15068 0.15524 0.15894 0.16177 0.16869 Beta virt. eigenvalues -- 0.17774 0.18046 0.19136 0.19614 0.20173 Beta virt. eigenvalues -- 0.20429 0.20992 0.22152 0.22379 0.22690 Beta virt. eigenvalues -- 0.23347 0.23847 0.24281 0.24693 0.25140 Beta virt. eigenvalues -- 0.25211 0.25378 0.26555 0.26870 0.27830 Beta virt. eigenvalues -- 0.28265 0.28622 0.28628 0.29032 0.30003 Beta virt. eigenvalues -- 0.30787 0.31554 0.31912 0.32312 0.32834 Beta virt. eigenvalues -- 0.33084 0.34533 0.34628 0.34859 0.35316 Beta virt. eigenvalues -- 0.35670 0.36513 0.36961 0.37349 0.37864 Beta virt. eigenvalues -- 0.38412 0.38598 0.39229 0.39437 0.39713 Beta virt. eigenvalues -- 0.40129 0.40561 0.40801 0.41825 0.42161 Beta virt. eigenvalues -- 0.42530 0.42695 0.43197 0.43758 0.43946 Beta virt. eigenvalues -- 0.44739 0.44991 0.45369 0.45874 0.46156 Beta virt. eigenvalues -- 0.47254 0.47444 0.48356 0.49408 0.50130 Beta virt. eigenvalues -- 0.50727 0.51111 0.51407 0.51836 0.52804 Beta virt. eigenvalues -- 0.53064 0.53375 0.53499 0.53710 0.54109 Beta virt. eigenvalues -- 0.55255 0.56633 0.56844 0.57207 0.58272 Beta virt. eigenvalues -- 0.58682 0.58718 0.59571 0.59768 0.60823 Beta virt. eigenvalues -- 0.61084 0.62407 0.62670 0.63301 0.64500 Beta virt. eigenvalues -- 0.64995 0.65169 0.66698 0.66834 0.68254 Beta virt. eigenvalues -- 0.68884 0.70982 0.71296 0.72112 0.72906 Beta virt. eigenvalues -- 0.72996 0.74517 0.74838 0.75584 0.75713 Beta virt. eigenvalues -- 0.76929 0.77832 0.78144 0.78884 0.79858 Beta virt. eigenvalues -- 0.80275 0.80705 0.80881 0.81666 0.82298 Beta virt. eigenvalues -- 0.82761 0.83538 0.84581 0.84847 0.85625 Beta virt. eigenvalues -- 0.85787 0.86879 0.87246 0.87590 0.88388 Beta virt. eigenvalues -- 0.89301 0.89589 0.90573 0.91175 0.91872 Beta virt. eigenvalues -- 0.92761 0.92905 0.93886 0.94137 0.95217 Beta virt. eigenvalues -- 0.95561 0.95860 0.96428 0.97465 0.98012 Beta virt. eigenvalues -- 0.98515 0.99130 0.99697 1.00157 1.00857 Beta virt. eigenvalues -- 1.01067 1.01699 1.02011 1.03001 1.03780 Beta virt. eigenvalues -- 1.04478 1.05381 1.06088 1.06642 1.06941 Beta virt. eigenvalues -- 1.07765 1.08248 1.09652 1.10222 1.11179 Beta virt. eigenvalues -- 1.12120 1.12324 1.13058 1.13477 1.13924 Beta virt. eigenvalues -- 1.14856 1.15769 1.16407 1.17126 1.17633 Beta virt. eigenvalues -- 1.18314 1.18797 1.20308 1.20954 1.21577 Beta virt. eigenvalues -- 1.22966 1.23923 1.24692 1.25036 1.25510 Beta virt. eigenvalues -- 1.26484 1.26686 1.27883 1.28820 1.29551 Beta virt. eigenvalues -- 1.29810 1.30039 1.31232 1.32455 1.33546 Beta virt. eigenvalues -- 1.34371 1.34692 1.35353 1.35495 1.36915 Beta virt. eigenvalues -- 1.37290 1.38824 1.40530 1.41901 1.42016 Beta virt. eigenvalues -- 1.42992 1.43451 1.44206 1.44564 1.45428 Beta virt. eigenvalues -- 1.46265 1.48397 1.48966 1.49596 1.50163 Beta virt. eigenvalues -- 1.50791 1.51314 1.52085 1.52783 1.53934 Beta virt. eigenvalues -- 1.54030 1.55144 1.55401 1.55940 1.56863 Beta virt. eigenvalues -- 1.57410 1.58075 1.58305 1.59696 1.60088 Beta virt. eigenvalues -- 1.61398 1.61626 1.62001 1.62460 1.62972 Beta virt. eigenvalues -- 1.63439 1.64348 1.65315 1.66179 1.67756 Beta virt. eigenvalues -- 1.67958 1.69065 1.69429 1.69907 1.71056 Beta virt. eigenvalues -- 1.72132 1.73165 1.73873 1.74114 1.74895 Beta virt. eigenvalues -- 1.75164 1.76514 1.77542 1.78033 1.78663 Beta virt. eigenvalues -- 1.80580 1.81700 1.82422 1.83023 1.84202 Beta virt. eigenvalues -- 1.84437 1.85178 1.86695 1.87178 1.89040 Beta virt. eigenvalues -- 1.89451 1.90616 1.90887 1.91017 1.91627 Beta virt. eigenvalues -- 1.93494 1.94900 1.96095 1.98046 1.98889 Beta virt. eigenvalues -- 2.00168 2.01463 2.03069 2.04549 2.05404 Beta virt. eigenvalues -- 2.06204 2.06757 2.07727 2.08928 2.09717 Beta virt. eigenvalues -- 2.10451 2.12017 2.12235 2.12640 2.13424 Beta virt. eigenvalues -- 2.14268 2.15642 2.17210 2.18073 2.19296 Beta virt. eigenvalues -- 2.20175 2.21421 2.21652 2.23054 2.25554 Beta virt. eigenvalues -- 2.26631 2.28416 2.29657 2.30527 2.31210 Beta virt. eigenvalues -- 2.33026 2.33924 2.35364 2.36392 2.38123 Beta virt. eigenvalues -- 2.38396 2.39218 2.40696 2.42397 2.43310 Beta virt. eigenvalues -- 2.44959 2.45729 2.46661 2.48604 2.51726 Beta virt. eigenvalues -- 2.52663 2.53919 2.54613 2.55966 2.58035 Beta virt. eigenvalues -- 2.58851 2.61310 2.62177 2.64148 2.66818 Beta virt. eigenvalues -- 2.67835 2.69238 2.70835 2.72315 2.74128 Beta virt. eigenvalues -- 2.78131 2.78674 2.80343 2.80989 2.82183 Beta virt. eigenvalues -- 2.83247 2.84931 2.87861 2.89598 2.90911 Beta virt. eigenvalues -- 2.92239 2.95053 2.96523 2.98060 2.99434 Beta virt. eigenvalues -- 3.01025 3.02290 3.04943 3.07012 3.09097 Beta virt. eigenvalues -- 3.11002 3.14747 3.14955 3.16700 3.20091 Beta virt. eigenvalues -- 3.20753 3.21947 3.23883 3.24913 3.26746 Beta virt. eigenvalues -- 3.27083 3.28535 3.29614 3.32483 3.32638 Beta virt. eigenvalues -- 3.34821 3.37833 3.38621 3.39994 3.41056 Beta virt. eigenvalues -- 3.41745 3.43927 3.44636 3.45789 3.47604 Beta virt. eigenvalues -- 3.48568 3.49065 3.50135 3.50520 3.52246 Beta virt. eigenvalues -- 3.55138 3.55316 3.58411 3.59534 3.59906 Beta virt. eigenvalues -- 3.61240 3.62264 3.63054 3.64592 3.66028 Beta virt. eigenvalues -- 3.67229 3.69030 3.69921 3.70902 3.71610 Beta virt. eigenvalues -- 3.72855 3.74126 3.74964 3.75940 3.76944 Beta virt. eigenvalues -- 3.79762 3.80275 3.81365 3.82485 3.86412 Beta virt. eigenvalues -- 3.87187 3.88758 3.90492 3.91565 3.93884 Beta virt. eigenvalues -- 3.94930 3.96240 3.97387 3.98102 3.98666 Beta virt. eigenvalues -- 4.01057 4.01875 4.02811 4.03711 4.04989 Beta virt. eigenvalues -- 4.06071 4.07174 4.08130 4.09252 4.10648 Beta virt. eigenvalues -- 4.10981 4.12539 4.14470 4.16299 4.18078 Beta virt. eigenvalues -- 4.18886 4.19663 4.21729 4.21948 4.23554 Beta virt. eigenvalues -- 4.24794 4.27197 4.27719 4.28667 4.31224 Beta virt. eigenvalues -- 4.31856 4.33721 4.34857 4.37466 4.37625 Beta virt. eigenvalues -- 4.40440 4.40882 4.42883 4.43901 4.45471 Beta virt. eigenvalues -- 4.46859 4.50396 4.51454 4.52298 4.54421 Beta virt. eigenvalues -- 4.54798 4.55652 4.57416 4.58580 4.59611 Beta virt. eigenvalues -- 4.60207 4.62935 4.63760 4.64129 4.67430 Beta virt. eigenvalues -- 4.70125 4.71065 4.72436 4.72692 4.76053 Beta virt. eigenvalues -- 4.79231 4.79859 4.80717 4.84869 4.85824 Beta virt. eigenvalues -- 4.87117 4.89171 4.90573 4.91567 4.94862 Beta virt. eigenvalues -- 4.96674 4.97456 4.98255 5.00690 5.01009 Beta virt. eigenvalues -- 5.02595 5.03297 5.04551 5.05937 5.06643 Beta virt. eigenvalues -- 5.08105 5.09689 5.11238 5.11800 5.12518 Beta virt. eigenvalues -- 5.14845 5.15682 5.19135 5.21752 5.22231 Beta virt. eigenvalues -- 5.24143 5.25593 5.27770 5.28427 5.31531 Beta virt. eigenvalues -- 5.33676 5.34198 5.38521 5.38992 5.40822 Beta virt. eigenvalues -- 5.43253 5.45774 5.48577 5.51108 5.53810 Beta virt. eigenvalues -- 5.54805 5.59700 5.62214 5.63119 5.66220 Beta virt. eigenvalues -- 5.67208 5.70485 5.74302 5.79387 5.81785 Beta virt. eigenvalues -- 5.83368 5.86171 5.90368 5.91617 5.93094 Beta virt. eigenvalues -- 5.95834 5.99268 6.01300 6.04105 6.12219 Beta virt. eigenvalues -- 6.14656 6.24621 6.26890 6.27823 6.32709 Beta virt. eigenvalues -- 6.34182 6.37081 6.40002 6.44964 6.47424 Beta virt. eigenvalues -- 6.49317 6.50912 6.52389 6.55196 6.56584 Beta virt. eigenvalues -- 6.57865 6.63090 6.64417 6.66662 6.68940 Beta virt. eigenvalues -- 6.72773 6.74039 6.74279 6.80556 6.82019 Beta virt. eigenvalues -- 6.83121 6.86673 6.90123 6.91462 6.93568 Beta virt. eigenvalues -- 6.95216 6.98732 6.99478 7.04605 7.05424 Beta virt. eigenvalues -- 7.08411 7.09530 7.10602 7.13664 7.18874 Beta virt. eigenvalues -- 7.20454 7.24405 7.31079 7.33816 7.40951 Beta virt. eigenvalues -- 7.47172 7.48603 7.54604 7.60603 7.66989 Beta virt. eigenvalues -- 7.81705 7.83218 7.95113 8.00441 8.12624 Beta virt. eigenvalues -- 8.31275 8.41521 14.21035 14.54212 14.97302 Beta virt. eigenvalues -- 15.49426 16.94221 17.46197 17.90029 18.47011 Beta virt. eigenvalues -- 18.66392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.241125 0.391648 0.438349 0.413043 -0.337126 -0.151990 2 H 0.391648 0.349777 -0.004484 -0.007031 -0.013267 -0.009713 3 H 0.438349 -0.004484 0.370034 0.000798 -0.048626 -0.010335 4 H 0.413043 -0.007031 0.000798 0.428549 -0.030467 -0.014110 5 C -0.337126 -0.013267 -0.048626 -0.030467 5.828556 0.471057 6 H -0.151990 -0.009713 -0.010335 -0.014110 0.471057 0.567996 7 C 0.102231 0.012412 -0.004033 -0.026464 -0.391636 -0.061929 8 H -0.062673 -0.003282 -0.000445 -0.037371 -0.068205 0.014064 9 C -0.007621 0.003459 -0.002483 0.009886 0.156527 -0.020608 10 H 0.008960 0.000138 -0.000343 0.002048 -0.015690 -0.025024 11 H 0.006635 0.000311 0.000687 0.000875 -0.027550 0.004720 12 C -0.001264 0.000980 -0.000823 0.001252 -0.009499 0.001497 13 H 0.001063 0.000094 0.000036 0.000163 0.008494 -0.000422 14 H -0.000276 0.000051 -0.000037 -0.000263 -0.002610 0.000167 15 H 0.000789 0.000128 -0.000050 0.000406 -0.002751 -0.000328 16 O 0.072221 -0.003677 0.011771 0.014984 -0.145755 -0.099315 17 O -0.013597 0.001803 -0.001940 -0.002565 -0.052682 0.011626 18 H 0.001316 -0.000358 0.000052 -0.000163 -0.001688 -0.000520 19 O -0.015428 -0.004048 0.003510 -0.010062 0.143608 0.005430 20 O -0.003645 -0.002623 0.000230 0.000247 -0.001183 -0.002226 7 8 9 10 11 12 1 C 0.102231 -0.062673 -0.007621 0.008960 0.006635 -0.001264 2 H 0.012412 -0.003282 0.003459 0.000138 0.000311 0.000980 3 H -0.004033 -0.000445 -0.002483 -0.000343 0.000687 -0.000823 4 H -0.026464 -0.037371 0.009886 0.002048 0.000875 0.001252 5 C -0.391636 -0.068205 0.156527 -0.015690 -0.027550 -0.009499 6 H -0.061929 0.014064 -0.020608 -0.025024 0.004720 0.001497 7 C 6.178899 0.384490 -0.303373 -0.195991 0.029598 0.016693 8 H 0.384490 0.664617 -0.174711 -0.006706 -0.023113 0.004079 9 C -0.303373 -0.174711 6.293868 0.428948 0.137788 -0.028247 10 H -0.195991 -0.006706 0.428948 0.655897 -0.058672 -0.063735 11 H 0.029598 -0.023113 0.137788 -0.058672 0.437362 -0.010125 12 C 0.016693 0.004079 -0.028247 -0.063735 -0.010125 5.834909 13 H -0.021046 -0.002152 0.028806 -0.003937 -0.012400 0.343126 14 H 0.020606 0.006871 -0.035091 -0.014720 -0.008639 0.446495 15 H -0.013655 -0.018530 0.003855 -0.003000 0.009239 0.372614 16 O 0.046797 0.045226 0.025793 0.016294 -0.000498 -0.002810 17 O 0.067646 -0.011204 -0.218099 -0.022505 0.075515 0.007154 18 H 0.016837 0.019589 -0.004547 0.003410 -0.001093 -0.002008 19 O -0.333330 -0.074146 0.083029 0.037140 -0.002516 0.005278 20 O -0.116592 0.035727 0.004381 -0.034362 0.011843 -0.011668 13 14 15 16 17 18 1 C 0.001063 -0.000276 0.000789 0.072221 -0.013597 0.001316 2 H 0.000094 0.000051 0.000128 -0.003677 0.001803 -0.000358 3 H 0.000036 -0.000037 -0.000050 0.011771 -0.001940 0.000052 4 H 0.000163 -0.000263 0.000406 0.014984 -0.002565 -0.000163 5 C 0.008494 -0.002610 -0.002751 -0.145755 -0.052682 -0.001688 6 H -0.000422 0.000167 -0.000328 -0.099315 0.011626 -0.000520 7 C -0.021046 0.020606 -0.013655 0.046797 0.067646 0.016837 8 H -0.002152 0.006871 -0.018530 0.045226 -0.011204 0.019589 9 C 0.028806 -0.035091 0.003855 0.025793 -0.218099 -0.004547 10 H -0.003937 -0.014720 -0.003000 0.016294 -0.022505 0.003410 11 H -0.012400 -0.008639 0.009239 -0.000498 0.075515 -0.001093 12 C 0.343126 0.446495 0.372614 -0.002810 0.007154 -0.002008 13 H 0.362141 0.001959 -0.001149 0.002344 -0.000854 -0.000205 14 H 0.001959 0.382395 -0.006152 0.001887 -0.001301 -0.000031 15 H -0.001149 -0.006152 0.356284 -0.001848 0.001527 -0.002260 16 O 0.002344 0.001887 -0.001848 8.699399 -0.203237 0.000006 17 O -0.000854 -0.001301 0.001527 -0.203237 8.896735 -0.000121 18 H -0.000205 -0.000031 -0.002260 0.000006 -0.000121 0.644655 19 O 0.003787 -0.003211 0.000926 -0.000653 0.003764 0.011904 20 O -0.001695 -0.001665 0.009522 -0.002376 0.000503 0.153348 19 20 1 C -0.015428 -0.003645 2 H -0.004048 -0.002623 3 H 0.003510 0.000230 4 H -0.010062 0.000247 5 C 0.143608 -0.001183 6 H 0.005430 -0.002226 7 C -0.333330 -0.116592 8 H -0.074146 0.035727 9 C 0.083029 0.004381 10 H 0.037140 -0.034362 11 H -0.002516 0.011843 12 C 0.005278 -0.011668 13 H 0.003787 -0.001695 14 H -0.003211 -0.001665 15 H 0.000926 0.009522 16 O -0.000653 -0.002376 17 O 0.003764 0.000503 18 H 0.011904 0.153348 19 O 8.830026 -0.126576 20 O -0.126576 8.382265 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013506 -0.003107 0.004323 -0.000887 -0.030425 0.001196 2 H -0.003107 0.000446 -0.000629 -0.000022 0.006917 -0.000789 3 H 0.004323 -0.000629 0.000951 0.000338 -0.009899 0.000823 4 H -0.000887 -0.000022 0.000338 -0.000276 -0.002255 0.000066 5 C -0.030425 0.006917 -0.009899 -0.002255 0.131257 -0.015432 6 H 0.001196 -0.000789 0.000823 0.000066 -0.015432 0.003391 7 C 0.020693 -0.002827 0.002885 0.002836 -0.067399 0.022598 8 H -0.000396 0.000052 -0.000073 0.000006 0.001413 0.000297 9 C -0.013918 0.000717 -0.000817 -0.001706 0.057507 -0.016917 10 H -0.001712 0.000068 -0.000060 -0.000175 0.007116 -0.002232 11 H 0.000119 -0.000152 0.000002 -0.000065 -0.005666 0.000347 12 C 0.000070 -0.000088 0.000059 0.000198 -0.001834 0.000277 13 H -0.000185 0.000012 -0.000010 -0.000057 0.000481 -0.000134 14 H 0.000150 -0.000002 0.000003 0.000042 -0.000184 0.000011 15 H -0.000088 -0.000007 0.000001 -0.000009 -0.000068 0.000045 16 O 0.003995 -0.000754 0.002422 -0.000033 -0.013551 -0.001189 17 O 0.007736 -0.000108 0.000171 0.000986 -0.023495 0.007907 18 H 0.000300 -0.000016 0.000017 0.000017 -0.000913 0.000077 19 O -0.000786 0.000159 -0.000164 -0.000087 0.003043 -0.002710 20 O 0.000484 -0.000075 0.000035 0.000043 -0.001850 0.000267 7 8 9 10 11 12 1 C 0.020693 -0.000396 -0.013918 -0.001712 0.000119 0.000070 2 H -0.002827 0.000052 0.000717 0.000068 -0.000152 -0.000088 3 H 0.002885 -0.000073 -0.000817 -0.000060 0.000002 0.000059 4 H 0.002836 0.000006 -0.001706 -0.000175 -0.000065 0.000198 5 C -0.067399 0.001413 0.057507 0.007116 -0.005666 -0.001834 6 H 0.022598 0.000297 -0.016917 -0.002232 0.000347 0.000277 7 C 0.096783 -0.002048 -0.121507 -0.024903 0.009627 0.007163 8 H -0.002048 0.003429 0.002291 -0.001178 0.001164 -0.000517 9 C -0.121507 0.002291 0.829115 0.049822 -0.011237 -0.013088 10 H -0.024903 -0.001178 0.049822 -0.022603 -0.002332 0.005908 11 H 0.009627 0.001164 -0.011237 -0.002332 -0.090453 0.001909 12 C 0.007163 -0.000517 -0.013088 0.005908 0.001909 -0.006051 13 H -0.000322 -0.000094 0.002465 -0.000161 0.000747 0.001005 14 H 0.001993 -0.000068 -0.006967 -0.002653 0.002411 -0.000149 15 H 0.000977 -0.000028 -0.007023 0.001609 -0.000811 0.014686 16 O -0.011497 0.000078 0.033242 0.001987 -0.002122 -0.002332 17 O 0.052166 0.000326 -0.151687 -0.011704 -0.019967 0.003101 18 H 0.000808 -0.000042 0.000212 -0.000252 0.000122 -0.000257 19 O -0.028005 0.002546 0.003798 0.006332 -0.002854 0.000412 20 O 0.005995 -0.001075 -0.001131 -0.001061 0.000467 0.000826 13 14 15 16 17 18 1 C -0.000185 0.000150 -0.000088 0.003995 0.007736 0.000300 2 H 0.000012 -0.000002 -0.000007 -0.000754 -0.000108 -0.000016 3 H -0.000010 0.000003 0.000001 0.002422 0.000171 0.000017 4 H -0.000057 0.000042 -0.000009 -0.000033 0.000986 0.000017 5 C 0.000481 -0.000184 -0.000068 -0.013551 -0.023495 -0.000913 6 H -0.000134 0.000011 0.000045 -0.001189 0.007907 0.000077 7 C -0.000322 0.001993 0.000977 -0.011497 0.052166 0.000808 8 H -0.000094 -0.000068 -0.000028 0.000078 0.000326 -0.000042 9 C 0.002465 -0.006967 -0.007023 0.033242 -0.151687 0.000212 10 H -0.000161 -0.002653 0.001609 0.001987 -0.011704 -0.000252 11 H 0.000747 0.002411 -0.000811 -0.002122 -0.019967 0.000122 12 C 0.001005 -0.000149 0.014686 -0.002332 0.003101 -0.000257 13 H 0.002466 0.001268 0.000777 -0.000205 -0.000766 -0.000025 14 H 0.001268 0.007188 -0.001952 -0.000598 0.002029 0.000018 15 H 0.000777 -0.001952 0.017721 -0.000162 0.000663 -0.000061 16 O -0.000205 -0.000598 -0.000162 0.056437 -0.029099 -0.000019 17 O -0.000766 0.002029 0.000663 -0.029099 0.527426 0.000116 18 H -0.000025 0.000018 -0.000061 -0.000019 0.000116 0.000206 19 O 0.000239 -0.000297 0.000205 0.001616 -0.003202 0.000408 20 O -0.000024 0.000133 -0.000400 -0.000198 0.000484 -0.000120 19 20 1 C -0.000786 0.000484 2 H 0.000159 -0.000075 3 H -0.000164 0.000035 4 H -0.000087 0.000043 5 C 0.003043 -0.001850 6 H -0.002710 0.000267 7 C -0.028005 0.005995 8 H 0.002546 -0.001075 9 C 0.003798 -0.001131 10 H 0.006332 -0.001061 11 H -0.002854 0.000467 12 C 0.000412 0.000826 13 H 0.000239 -0.000024 14 H -0.000297 0.000133 15 H 0.000205 -0.000400 16 O 0.001616 -0.000198 17 O -0.003202 0.000484 18 H 0.000408 -0.000120 19 O 0.049939 -0.002174 20 O -0.002174 0.000819 Mulliken charges and spin densities: 1 2 1 C -1.083761 0.001067 2 H 0.287680 -0.000206 3 H 0.248131 0.000377 4 H 0.256244 -0.001038 5 C 0.540494 0.034763 6 H 0.319961 -0.002101 7 C 0.591841 -0.033984 8 H 0.307876 0.006084 9 C -0.381560 0.633174 10 H 0.291851 0.001818 11 H 0.430030 -0.118742 12 C -0.903898 0.011298 13 H 0.291846 0.007476 14 H 0.213564 0.002376 15 H 0.294432 0.026073 16 O -0.476554 0.038020 17 O -0.538167 0.363084 18 H 0.161876 0.000597 19 O -0.558432 0.028419 20 O -0.293455 0.001444 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.291706 0.000201 5 C 0.860455 0.032663 7 C 0.899717 -0.027900 9 C -0.089709 0.634992 12 C -0.104056 0.047224 16 O -0.476554 0.038020 17 O -0.108137 0.244342 19 O -0.558432 0.028419 20 O -0.131579 0.002041 APT charges: 1 1 C -2.350222 2 H 0.545392 3 H 0.850578 4 H 0.532913 5 C 0.264613 6 H 0.674277 7 C -0.310621 8 H 0.548393 9 C -0.343394 10 H 0.653434 11 H 0.490165 12 C -2.197204 13 H 0.493843 14 H 0.845685 15 H 0.611072 16 O -0.322180 17 O -0.580722 18 H 0.766198 19 O -0.298592 20 O -0.873629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.421338 5 C 0.938890 7 C 0.237772 9 C 0.310040 12 C -0.246604 16 O -0.322180 17 O -0.090556 19 O -0.298592 20 O -0.107431 Electronic spatial extent (au): = 1360.9315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3685 Y= -1.9260 Z= 1.3587 Tot= 3.3414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5480 YY= -50.6303 ZZ= -54.9679 XY= -3.7888 XZ= -2.1036 YZ= -1.6568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8326 YY= 4.0851 ZZ= -0.2525 XY= -3.7888 XZ= -2.1036 YZ= -1.6568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5737 YYY= -12.7409 ZZZ= -2.0158 XYY= -18.2772 XXY= -22.7300 XXZ= 4.9216 XZZ= -0.8302 YZZ= -0.6063 YYZ= 2.7679 XYZ= 6.0915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.7131 YYYY= -659.1804 ZZZZ= -158.3066 XXXY= 41.5005 XXXZ= -17.2794 YYYX= 41.9774 YYYZ= -6.4078 ZZZX= 3.5080 ZZZY= -1.4163 XXYY= -223.1732 XXZZ= -172.8746 YYZZ= -144.3558 XXYZ= -6.9762 YYXZ= -3.3857 ZZXY= 4.2576 N-N= 5.048841007673D+02 E-N=-2.176628678228D+03 KE= 4.946333715222D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.820 0.085 93.124 -2.767 -3.651 84.456 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00070 -0.78472 -0.28001 -0.26175 2 H(1) -0.00010 -0.45149 -0.16110 -0.15060 3 H(1) 0.00032 1.42783 0.50949 0.47627 4 H(1) -0.00003 -0.14243 -0.05082 -0.04751 5 C(13) 0.00096 1.08017 0.38543 0.36030 6 H(1) 0.00091 4.04772 1.44433 1.35017 7 C(13) 0.00878 9.86894 3.52148 3.29193 8 H(1) 0.00252 11.27261 4.02235 3.76014 9 C(13) 0.06977 78.43571 27.98781 26.16334 10 H(1) -0.00566 -25.29330 -9.02528 -8.43694 11 H(1) -0.02374 -106.10766 -37.86185 -35.39371 12 C(13) -0.00740 -8.32431 -2.97032 -2.77669 13 H(1) 0.00412 18.43417 6.57777 6.14898 14 H(1) 0.00232 10.37970 3.70374 3.46230 15 H(1) 0.02022 90.36194 32.24339 30.14150 16 O(17) 0.02012 -12.19716 -4.35225 -4.06854 17 O(17) 0.03345 -20.27584 -7.23492 -6.76329 18 H(1) -0.00008 -0.37249 -0.13291 -0.12425 19 O(17) 0.02775 -16.82461 -6.00344 -5.61209 20 O(17) 0.00054 -0.32701 -0.11669 -0.10908 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000898 0.002298 -0.001400 2 Atom -0.001341 0.003332 -0.001992 3 Atom -0.000517 0.002396 -0.001878 4 Atom -0.001147 0.001414 -0.000267 5 Atom 0.043125 -0.013489 -0.029636 6 Atom -0.002507 0.004813 -0.002306 7 Atom -0.005125 0.001719 0.003406 8 Atom -0.004369 0.002874 0.001495 9 Atom 0.527321 -0.175311 -0.352010 10 Atom -0.001491 -0.038395 0.039886 11 Atom 0.204936 -0.098300 -0.106637 12 Atom 0.020394 -0.014632 -0.005762 13 Atom -0.006042 -0.004916 0.010958 14 Atom -0.001330 0.008007 -0.006676 15 Atom 0.005921 -0.003430 -0.002490 16 Atom 0.213243 -0.090723 -0.122520 17 Atom 1.570515 -0.845675 -0.724840 18 Atom 0.000735 0.001583 -0.002319 19 Atom -0.060542 0.140250 -0.079709 20 Atom 0.006090 0.000573 -0.006662 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002031 0.001659 -0.002659 2 Atom -0.000856 0.000122 -0.001156 3 Atom -0.002164 0.000472 -0.000954 4 Atom -0.001277 0.000908 -0.002846 5 Atom -0.003749 -0.007766 -0.002715 6 Atom -0.002167 -0.001232 0.005348 7 Atom -0.002598 -0.010108 -0.008562 8 Atom 0.001201 -0.000210 -0.009243 9 Atom 0.423983 -0.135165 -0.066458 10 Atom 0.014470 0.022880 -0.008021 11 Atom 0.043370 -0.045082 -0.011301 12 Atom -0.006318 -0.020593 0.007406 13 Atom -0.000572 -0.002739 0.007070 14 Atom -0.008040 -0.002399 0.004204 15 Atom 0.000133 -0.007081 0.002937 16 Atom -0.118062 -0.121743 0.080935 17 Atom -0.056182 -0.509008 -0.001703 18 Atom 0.002562 -0.000879 -0.000811 19 Atom 0.017087 0.009386 0.040277 20 Atom 0.011780 0.005538 -0.002141 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.407 -0.145 -0.136 -0.4123 0.2759 0.8683 1 C(13) Bbb -0.0018 -0.243 -0.087 -0.081 0.8134 0.5408 0.2143 Bcc 0.0048 0.650 0.232 0.217 -0.4104 0.7946 -0.4474 Baa -0.0022 -1.193 -0.426 -0.398 0.0707 0.2132 0.9744 2 H(1) Bbb -0.0015 -0.792 -0.283 -0.264 0.9832 0.1498 -0.1042 Bcc 0.0037 1.985 0.708 0.662 -0.1682 0.9655 -0.1990 Baa -0.0021 -1.111 -0.396 -0.370 -0.0207 0.1988 0.9798 3 H(1) Bbb -0.0017 -0.889 -0.317 -0.297 0.8873 0.4553 -0.0737 Bcc 0.0037 2.000 0.714 0.667 -0.4608 0.8679 -0.1858 Baa -0.0024 -1.278 -0.456 -0.426 0.0445 0.6074 0.7931 4 H(1) Bbb -0.0016 -0.865 -0.309 -0.288 0.9559 0.2048 -0.2104 Bcc 0.0040 2.143 0.765 0.715 -0.2902 0.7676 -0.5715 Baa -0.0310 -4.161 -1.485 -1.388 0.1113 0.1754 0.9782 5 C(13) Bbb -0.0131 -1.764 -0.629 -0.588 0.0405 0.9827 -0.1808 Bcc 0.0442 5.925 2.114 1.976 0.9930 -0.0598 -0.1023 Baa -0.0052 -2.760 -0.985 -0.921 0.0288 -0.4671 0.8838 6 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.9738 0.2127 0.0806 Bcc 0.0083 4.405 1.572 1.469 -0.2256 0.8583 0.4610 Baa -0.0149 -2.003 -0.715 -0.668 0.7055 0.4081 0.5795 7 C(13) Bbb 0.0015 0.203 0.072 0.068 -0.6102 0.7655 0.2039 Bcc 0.0134 1.801 0.643 0.601 -0.3604 -0.4974 0.7891 Baa -0.0072 -3.863 -1.378 -1.289 -0.2293 0.6713 0.7048 8 H(1) Bbb -0.0043 -2.283 -0.815 -0.761 0.9712 0.1099 0.2113 Bcc 0.0115 6.146 2.193 2.050 0.0644 0.7330 -0.6772 Baa -0.3764 -50.513 -18.024 -16.849 -0.2803 0.7771 0.5635 9 C(13) Bbb -0.3708 -49.762 -17.756 -16.599 0.3431 -0.4671 0.8149 Bcc 0.7473 100.275 35.781 33.448 0.8965 0.4218 -0.1357 Baa -0.0463 -24.684 -8.808 -8.234 -0.3873 0.9028 0.1869 10 H(1) Bbb -0.0038 -2.031 -0.725 -0.677 0.8300 0.4297 -0.3557 Bcc 0.0501 26.715 9.532 8.911 0.4015 -0.0174 0.9157 Baa -0.1154 -61.566 -21.968 -20.536 0.0706 0.4193 0.9051 11 H(1) Bbb -0.1022 -54.538 -19.460 -18.192 -0.1855 0.8970 -0.4011 Bcc 0.2176 116.104 41.429 38.728 0.9801 0.1396 -0.1411 Baa -0.0201 -2.701 -0.964 -0.901 0.2570 -0.6581 0.7077 12 C(13) Bbb -0.0133 -1.787 -0.638 -0.596 0.4510 0.7294 0.5144 Bcc 0.0334 4.488 1.601 1.497 0.8547 -0.1869 -0.4843 Baa -0.0078 -4.136 -1.476 -1.380 -0.3090 0.8738 -0.3754 13 H(1) Bbb -0.0063 -3.350 -1.195 -1.118 0.9412 0.3376 0.0111 Bcc 0.0140 7.486 2.671 2.497 -0.1364 0.3500 0.9268 Baa -0.0078 -4.173 -1.489 -1.392 0.1067 -0.2042 0.9731 14 H(1) Bbb -0.0060 -3.179 -1.134 -1.060 0.8678 0.4968 0.0091 Bcc 0.0138 7.353 2.624 2.453 -0.4853 0.8435 0.2303 Baa -0.0080 -4.290 -1.531 -1.431 0.3951 -0.5017 0.7696 15 H(1) Bbb -0.0020 -1.092 -0.390 -0.364 0.3319 0.8591 0.3896 Bcc 0.0101 5.382 1.920 1.795 0.8566 -0.1015 -0.5059 Baa -0.1907 13.795 4.923 4.602 0.0809 -0.5678 0.8191 16 O(17) Bbb -0.1106 8.003 2.856 2.670 0.4537 0.7527 0.4770 Bcc 0.3013 -21.799 -7.778 -7.271 0.8875 -0.3331 -0.3186 Baa -0.8548 61.855 22.072 20.633 0.1247 0.8574 0.4993 17 O(17) Bbb -0.8247 59.673 21.293 19.905 0.1667 -0.5142 0.8413 Bcc 1.6795 -121.528 -43.364 -40.537 0.9781 -0.0216 -0.2070 Baa -0.0026 -1.366 -0.488 -0.456 0.2153 0.0576 0.9748 18 H(1) Bbb -0.0014 -0.757 -0.270 -0.253 0.7381 -0.6632 -0.1238 Bcc 0.0040 2.124 0.758 0.708 0.6394 0.7462 -0.1853 Baa -0.0883 6.392 2.281 2.132 -0.2310 -0.1521 0.9610 19 O(17) Bbb -0.0607 4.391 1.567 1.465 0.9690 -0.1251 0.2131 Bcc 0.1490 -10.783 -3.848 -3.597 0.0878 0.9804 0.1762 Baa -0.0131 0.946 0.337 0.315 -0.5276 0.5563 0.6420 20 O(17) Bbb -0.0028 0.201 0.072 0.067 0.3030 -0.5827 0.7541 Bcc 0.0159 -1.147 -0.409 -0.383 0.7936 0.5924 0.1389 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 -0.000874871 0.000697358 -0.000550892 2 1 0.001915271 0.003306778 0.000684741 3 1 -0.003873511 0.001186378 0.000728552 4 1 -0.000309866 0.000053647 -0.003861093 5 6 0.002327303 0.006574718 0.003073020 6 1 -0.000908018 0.000102142 0.002985880 7 6 -0.000956975 -0.004711397 -0.003321734 8 1 0.000521220 0.000740684 -0.002894350 9 6 -0.003228728 -0.002586156 0.001579520 10 1 0.001849856 -0.000076137 0.003575257 11 1 0.011888505 -0.001304458 -0.001466406 12 6 0.000238753 0.000014198 0.000011786 13 1 -0.001513947 -0.000755460 -0.003752019 14 1 0.000682380 -0.004054854 0.001160599 15 1 0.004159486 0.000715001 -0.001425804 16 8 -0.007915224 0.004332499 -0.011242849 17 8 -0.009797490 -0.011470095 0.010952831 18 1 0.002790059 0.010930901 -0.004042587 19 8 -0.011423198 0.008471036 0.007693999 20 8 0.014428993 -0.012166784 0.000111548 ------------------------------------------------------------------- Cartesian Forces: Max 0.014428993 RMS 0.005342439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017662872 RMS 0.004050589 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20121 0.00095 0.00199 0.00251 0.00280 Eigenvalues --- 0.00852 0.01047 0.02403 0.03189 0.03668 Eigenvalues --- 0.04226 0.04388 0.04463 0.05531 0.05589 Eigenvalues --- 0.05651 0.06185 0.06879 0.06992 0.09749 Eigenvalues --- 0.11120 0.11838 0.12283 0.13167 0.13859 Eigenvalues --- 0.14547 0.14697 0.15889 0.17170 0.17662 Eigenvalues --- 0.18932 0.21027 0.23070 0.24423 0.25073 Eigenvalues --- 0.26444 0.28414 0.29179 0.30207 0.31186 Eigenvalues --- 0.31883 0.32732 0.32909 0.33094 0.33208 Eigenvalues --- 0.33427 0.33534 0.33733 0.33932 0.38585 Eigenvalues --- 0.48156 0.48709 0.64981 1.31700 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93783 0.16405 0.09986 0.09015 -0.08254 A28 D25 D26 A8 D31 1 0.07394 0.05984 -0.05908 -0.05868 -0.05598 RFO step: Lambda0=3.551897437D-04 Lambda=-4.45252566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03836410 RMS(Int)= 0.00187600 Iteration 2 RMS(Cart)= 0.00178871 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00002779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06811 -0.00386 0.00000 -0.01140 -0.01140 2.05671 R2 2.06800 -0.00409 0.00000 -0.01170 -0.01170 2.05630 R3 2.07097 -0.00380 0.00000 -0.01075 -0.01075 2.06022 R4 2.87504 -0.00673 0.00000 -0.01960 -0.01960 2.85543 R5 2.07325 -0.00305 0.00000 -0.00743 -0.00743 2.06582 R6 2.95765 -0.00826 0.00000 -0.02526 -0.02526 2.93239 R7 2.69815 -0.01032 0.00000 -0.02931 -0.02931 2.66884 R8 2.07655 -0.00300 0.00000 -0.00631 -0.00631 2.07024 R9 2.86729 -0.00711 0.00000 -0.01615 -0.01615 2.85114 R10 2.71204 -0.00994 0.00000 -0.02869 -0.02869 2.68334 R11 2.06636 -0.00401 0.00000 -0.01086 -0.01086 2.05549 R12 2.85009 -0.00670 0.00000 -0.01455 -0.01455 2.83554 R13 2.22027 -0.01204 0.00000 0.02471 0.02471 2.24499 R14 2.07247 -0.00402 0.00000 -0.01134 -0.01134 2.06114 R15 2.06962 -0.00425 0.00000 -0.01257 -0.01257 2.05706 R16 2.08162 -0.00436 0.00000 -0.01369 -0.01369 2.06793 R17 2.68710 -0.01602 0.00000 -0.06806 -0.06806 2.61904 R18 1.84163 -0.01197 0.00000 -0.02425 -0.02425 1.81738 R19 2.76308 -0.01766 0.00000 -0.07294 -0.07294 2.69014 A1 1.89696 0.00047 0.00000 0.00164 0.00164 1.89860 A2 1.89739 0.00053 0.00000 0.00129 0.00128 1.89867 A3 1.91630 -0.00037 0.00000 -0.00217 -0.00217 1.91412 A4 1.89380 0.00070 0.00000 0.00325 0.00326 1.89705 A5 1.92400 -0.00040 0.00000 0.00249 0.00249 1.92650 A6 1.93469 -0.00088 0.00000 -0.00632 -0.00632 1.92837 A7 1.94417 0.00040 0.00000 0.00078 0.00070 1.94487 A8 1.97875 -0.00124 0.00000 -0.00864 -0.00866 1.97009 A9 1.86696 0.00064 0.00000 0.00909 0.00908 1.87604 A10 1.89742 0.00023 0.00000 -0.00563 -0.00566 1.89176 A11 1.89717 0.00017 0.00000 0.00547 0.00545 1.90261 A12 1.87653 -0.00018 0.00000 -0.00023 -0.00020 1.87633 A13 1.88945 0.00012 0.00000 -0.00471 -0.00480 1.88465 A14 1.97462 -0.00131 0.00000 -0.00880 -0.00886 1.96577 A15 1.80567 0.00122 0.00000 0.01002 0.01004 1.81572 A16 1.92734 0.00033 0.00000 -0.00577 -0.00584 1.92150 A17 1.90355 0.00002 0.00000 0.00451 0.00453 1.90808 A18 1.95808 -0.00031 0.00000 0.00572 0.00575 1.96383 A19 1.96261 0.00039 0.00000 -0.00276 -0.00285 1.95976 A20 2.07059 -0.00130 0.00000 -0.01234 -0.01242 2.05817 A21 2.01752 0.00085 0.00000 0.00049 0.00038 2.01790 A22 1.94845 -0.00098 0.00000 -0.00901 -0.00902 1.93943 A23 1.94647 -0.00021 0.00000 0.00063 0.00063 1.94709 A24 1.91905 -0.00100 0.00000 -0.00247 -0.00248 1.91657 A25 1.88968 0.00069 0.00000 0.00191 0.00190 1.89158 A26 1.87740 0.00084 0.00000 0.00377 0.00375 1.88116 A27 1.88013 0.00078 0.00000 0.00584 0.00584 1.88597 A28 1.88411 -0.00304 0.00000 0.00407 0.00407 1.88818 A29 1.73745 -0.00040 0.00000 0.00943 0.00943 1.74688 A30 1.87037 -0.00316 0.00000 0.00728 0.00728 1.87765 A31 1.74193 -0.00047 0.00000 0.02188 0.02188 1.76381 D1 -1.12164 0.00029 0.00000 0.00367 0.00368 -1.11796 D2 1.02519 -0.00003 0.00000 -0.00963 -0.00962 1.01557 D3 3.09061 -0.00054 0.00000 -0.00897 -0.00898 3.08163 D4 0.96771 0.00039 0.00000 0.00589 0.00590 0.97361 D5 3.11455 0.00008 0.00000 -0.00742 -0.00741 3.10714 D6 -1.10322 -0.00044 0.00000 -0.00675 -0.00677 -1.10999 D7 3.06490 0.00043 0.00000 0.00749 0.00749 3.07239 D8 -1.07146 0.00012 0.00000 -0.00581 -0.00581 -1.07726 D9 0.99397 -0.00040 0.00000 -0.00515 -0.00517 0.98880 D10 0.73384 0.00041 0.00000 0.00917 0.00914 0.74298 D11 2.87585 0.00006 0.00000 -0.00745 -0.00744 2.86841 D12 -1.28435 -0.00024 0.00000 0.00123 0.00121 -1.28314 D13 2.90623 0.00023 0.00000 -0.00019 -0.00020 2.90603 D14 -1.23495 -0.00013 0.00000 -0.01681 -0.01677 -1.25171 D15 0.88805 -0.00042 0.00000 -0.00814 -0.00812 0.87992 D16 -1.32605 0.00046 0.00000 0.00315 0.00313 -1.32292 D17 0.81597 0.00011 0.00000 -0.01347 -0.01345 0.80252 D18 2.93896 -0.00019 0.00000 -0.00479 -0.00480 2.93415 D19 2.92752 0.00078 0.00000 0.00346 0.00348 2.93100 D20 0.82630 -0.00016 0.00000 -0.00568 -0.00570 0.82060 D21 -1.22477 -0.00043 0.00000 -0.00181 -0.00180 -1.22657 D22 1.59528 0.00035 0.00000 0.04155 0.04150 1.63678 D23 -2.25658 0.00067 0.00000 0.02309 0.02308 -2.23349 D24 -2.56708 -0.00016 0.00000 0.02510 0.02510 -2.54199 D25 -0.13575 0.00016 0.00000 0.00664 0.00668 -0.12907 D26 -0.43962 -0.00012 0.00000 0.03074 0.03072 -0.40890 D27 1.99171 0.00020 0.00000 0.01228 0.01230 2.00402 D28 3.04208 0.00066 0.00000 0.00973 0.00972 3.05180 D29 1.03395 -0.00008 0.00000 0.00824 0.00824 1.04219 D30 -1.10704 -0.00031 0.00000 0.00855 0.00857 -1.09847 D31 0.90097 -0.00013 0.00000 0.01611 0.01611 0.91708 D32 3.01747 -0.00008 0.00000 0.01268 0.01268 3.03015 D33 -1.18130 0.00010 0.00000 0.01876 0.01876 -1.16255 D34 -2.97240 -0.00001 0.00000 -0.00441 -0.00440 -2.97680 D35 -0.85590 0.00004 0.00000 -0.00784 -0.00783 -0.86373 D36 1.22851 0.00022 0.00000 -0.00175 -0.00176 1.22676 D37 0.96835 -0.00088 0.00000 -0.01120 -0.01120 0.95715 D38 -2.15372 0.00081 0.00000 0.13773 0.13773 -2.01599 Item Value Threshold Converged? Maximum Force 0.017663 0.000450 NO RMS Force 0.004051 0.000300 NO Maximum Displacement 0.124548 0.001800 NO RMS Displacement 0.038542 0.001200 NO Predicted change in Energy=-2.138625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608787 -1.840826 0.564353 2 1 0 0.979749 -2.694457 0.319074 3 1 0 2.635736 -2.071596 0.288338 4 1 0 1.565958 -1.670826 1.640389 5 6 0 1.124426 -0.620487 -0.183562 6 1 0 1.226205 -0.747960 -1.264511 7 6 0 -0.353607 -0.267527 0.130739 8 1 0 -0.505900 -0.379248 1.209857 9 6 0 -0.721544 1.130000 -0.302723 10 1 0 -1.159105 1.151324 -1.298324 11 1 0 0.497980 1.611060 -0.542751 12 6 0 -1.365288 2.032733 0.708308 13 1 0 -0.775317 2.080705 1.624428 14 1 0 -1.484260 3.043958 0.323332 15 1 0 -2.356843 1.650168 0.968998 16 8 0 1.918858 0.472380 0.227640 17 8 0 1.679575 1.530017 -0.635476 18 1 0 -2.654074 -1.900249 0.252657 19 8 0 -1.098620 -1.263342 -0.554540 20 8 0 -2.469929 -1.082093 -0.218099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088364 0.000000 3 H 1.088147 1.769518 0.000000 4 H 1.090223 1.771252 1.770052 0.000000 5 C 1.511030 2.138908 2.147665 2.150572 0.000000 6 H 2.164595 2.521375 2.479945 3.066848 1.093187 7 C 2.552309 2.775481 3.495092 2.816561 1.551756 8 H 2.650432 2.891511 3.685528 2.479138 2.158188 9 C 3.874026 4.231726 4.676634 4.105238 2.546764 10 H 4.481491 4.688358 5.225469 4.901686 3.097825 11 H 3.791449 4.417275 4.338509 4.083803 2.345474 12 C 4.885724 5.291221 5.747180 4.814283 3.746155 13 H 4.710214 5.252273 5.537330 4.422195 3.764875 14 H 5.786722 6.245059 6.568446 5.767812 4.526626 15 H 5.298774 5.516431 6.264238 5.183448 4.313178 16 O 2.358059 3.304412 2.643749 2.591086 1.412291 17 O 3.578713 4.387152 3.839178 3.929105 2.266513 18 H 4.274654 3.720194 5.292705 4.448270 4.013121 19 O 2.985878 2.670377 3.912689 3.476166 2.343677 20 O 4.221828 3.845588 5.225266 4.482071 3.624039 6 7 8 9 10 6 H 0.000000 7 C 2.161791 0.000000 8 H 3.042800 1.095523 0.000000 9 C 2.871497 1.508758 2.147611 0.000000 10 H 3.049283 2.168914 3.010033 1.087720 0.000000 11 H 2.572201 2.169765 2.835619 1.332768 1.878345 12 C 4.282534 2.578426 2.609166 1.500506 2.201355 13 H 4.511474 2.814808 2.509148 2.149568 3.090877 14 H 4.924074 3.504483 3.668985 2.153350 2.513475 15 H 4.855699 2.897100 2.757269 2.135896 2.612312 16 O 2.048295 2.391850 2.751267 2.772269 3.501912 17 O 2.406327 2.819943 3.439019 2.456850 2.939537 18 H 4.322746 2.823614 2.800772 3.636692 3.735315 19 O 2.484851 1.419964 2.060591 2.435915 2.527347 20 O 3.855908 2.294346 2.527935 2.820880 2.805940 11 12 13 14 15 11 H 0.000000 12 C 2.283577 0.000000 13 H 2.557052 1.090707 0.000000 14 H 2.594721 1.088548 1.767288 0.000000 15 H 3.230624 1.094302 1.765269 1.766617 0.000000 16 O 1.977116 3.667609 3.434575 4.266543 4.496489 17 O 1.187995 3.365957 3.381851 3.636095 4.345278 18 H 4.785124 4.163764 4.610800 5.081205 3.634137 19 O 3.288078 3.539775 4.004382 4.412732 3.520346 20 O 4.020815 3.432288 4.033597 4.276562 2.981148 16 17 18 19 20 16 O 0.000000 17 O 1.385937 0.000000 18 H 5.151864 5.597859 0.000000 19 O 3.567872 3.940529 1.864579 0.000000 20 O 4.677234 4.920945 0.961717 1.423563 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.596025 -1.852528 0.566365 2 1 0 0.955674 -2.701253 0.333659 3 1 0 2.617596 -2.095885 0.281352 4 1 0 1.566194 -1.674610 1.641560 5 6 0 1.116514 -0.632447 -0.185089 6 1 0 1.205676 -0.768489 -1.266107 7 6 0 -0.354430 -0.261950 0.142022 8 1 0 -0.496592 -0.364571 1.223424 9 6 0 -0.712415 1.136281 -0.297463 10 1 0 -1.160105 1.155231 -1.288598 11 1 0 0.509442 1.602944 -0.553517 12 6 0 -1.336204 2.052674 0.713788 13 1 0 -0.736234 2.100877 1.623378 14 1 0 -1.448736 3.062380 0.322932 15 1 0 -2.328882 1.682270 0.987443 16 8 0 1.926446 0.454928 0.210122 17 8 0 1.689103 1.508968 -0.657915 18 1 0 -2.670245 -1.869760 0.299321 19 8 0 -1.116808 -1.254702 -0.528443 20 8 0 -2.482582 -1.056858 -0.179087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8838786 1.3809170 0.8989491 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7868262859 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.7752272610 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001285 -0.001450 0.004319 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.818630948 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000053636 -0.000115513 0.000022571 2 1 -0.000020872 0.000003130 0.000021982 3 1 0.000016413 -0.000025122 -0.000015406 4 1 0.000002208 0.000007712 0.000005869 5 6 0.000003114 -0.000339804 0.000055746 6 1 -0.000060949 -0.000029931 0.000015462 7 6 0.000008175 -0.000059156 0.000075409 8 1 -0.000067046 -0.000052100 0.000044775 9 6 -0.000174707 -0.000031946 -0.000033574 10 1 -0.000265127 -0.000064837 0.000103581 11 1 0.000032315 0.000275473 -0.000049962 12 6 -0.000130169 -0.000017686 0.000052242 13 1 0.000032902 0.000027875 0.000010377 14 1 -0.000003676 0.000027922 -0.000007720 15 1 -0.000027020 0.000007430 0.000057849 16 8 0.000309376 -0.000575322 0.000812213 17 8 0.000567106 0.001083617 -0.000874425 18 1 -0.000195673 -0.000284938 0.000550632 19 8 0.001592102 -0.000120645 -0.000703088 20 8 -0.001672108 0.000283841 -0.000144532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672108 RMS 0.000410196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002146189 RMS 0.000492964 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19948 -0.00136 0.00117 0.00199 0.00251 Eigenvalues --- 0.00844 0.01045 0.02385 0.03184 0.03667 Eigenvalues --- 0.04220 0.04387 0.04461 0.05530 0.05589 Eigenvalues --- 0.05650 0.06184 0.06879 0.06991 0.09748 Eigenvalues --- 0.11120 0.11837 0.12283 0.13167 0.13861 Eigenvalues --- 0.14547 0.14696 0.15904 0.17337 0.17664 Eigenvalues --- 0.18932 0.21074 0.23204 0.24437 0.25078 Eigenvalues --- 0.26782 0.28432 0.29190 0.30226 0.31219 Eigenvalues --- 0.31892 0.32732 0.32910 0.33094 0.33207 Eigenvalues --- 0.33428 0.33533 0.33751 0.33940 0.38990 Eigenvalues --- 0.48172 0.48780 0.64982 1.32384 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93940 0.15852 0.09934 0.08906 -0.08194 A28 D25 A8 D26 A18 1 0.07313 0.06026 -0.05903 -0.05743 -0.05553 RFO step: Lambda0=5.245060928D-06 Lambda=-1.62025918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08569684 RMS(Int)= 0.04809361 Iteration 2 RMS(Cart)= 0.03525212 RMS(Int)= 0.02698042 Iteration 3 RMS(Cart)= 0.03554019 RMS(Int)= 0.00652563 Iteration 4 RMS(Cart)= 0.00994744 RMS(Int)= 0.00026845 Iteration 5 RMS(Cart)= 0.00027044 RMS(Int)= 0.00002200 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00000 0.00000 0.00019 0.00019 2.05690 R2 2.05630 0.00002 0.00000 -0.00044 -0.00044 2.05586 R3 2.06022 0.00001 0.00000 0.00002 0.00002 2.06025 R4 2.85543 0.00014 0.00000 0.00039 0.00039 2.85582 R5 2.06582 -0.00002 0.00000 -0.00095 -0.00095 2.06487 R6 2.93239 0.00080 0.00000 0.00567 0.00567 2.93806 R7 2.66884 0.00108 0.00000 0.00073 0.00073 2.66958 R8 2.07024 0.00006 0.00000 0.00260 0.00260 2.07284 R9 2.85114 0.00004 0.00000 0.00057 0.00057 2.85171 R10 2.68334 0.00037 0.00000 0.00615 0.00615 2.68950 R11 2.05549 0.00001 0.00000 -0.00127 -0.00127 2.05422 R12 2.83554 0.00016 0.00000 0.00209 0.00209 2.83764 R13 2.24499 -0.00002 0.00000 0.00726 0.00726 2.25224 R14 2.06114 0.00003 0.00000 0.00043 0.00043 2.06157 R15 2.05706 0.00003 0.00000 -0.00055 -0.00055 2.05651 R16 2.06793 0.00004 0.00000 0.00020 0.00020 2.06813 R17 2.61904 0.00151 0.00000 0.01153 0.01153 2.63057 R18 1.81738 0.00055 0.00000 0.00557 0.00557 1.82295 R19 2.69014 0.00190 0.00000 0.00166 0.00166 2.69180 A1 1.89860 0.00000 0.00000 -0.00057 -0.00057 1.89803 A2 1.89867 0.00000 0.00000 0.00080 0.00080 1.89946 A3 1.91412 0.00000 0.00000 -0.00255 -0.00255 1.91157 A4 1.89705 0.00000 0.00000 0.00024 0.00024 1.89730 A5 1.92650 0.00002 0.00000 0.00283 0.00283 1.92932 A6 1.92837 -0.00001 0.00000 -0.00075 -0.00075 1.92762 A7 1.94487 0.00024 0.00000 -0.00080 -0.00083 1.94404 A8 1.97009 -0.00084 0.00000 -0.00179 -0.00182 1.96826 A9 1.87604 -0.00052 0.00000 0.00429 0.00428 1.88032 A10 1.89176 0.00009 0.00000 -0.00930 -0.00931 1.88245 A11 1.90261 -0.00019 0.00000 0.00167 0.00169 1.90431 A12 1.87633 0.00127 0.00000 0.00653 0.00653 1.88286 A13 1.88465 -0.00033 0.00000 -0.00568 -0.00567 1.87898 A14 1.96577 0.00117 0.00000 0.00750 0.00750 1.97327 A15 1.81572 -0.00042 0.00000 -0.00444 -0.00447 1.81125 A16 1.92150 -0.00028 0.00000 -0.00655 -0.00654 1.91496 A17 1.90808 0.00017 0.00000 0.00355 0.00355 1.91162 A18 1.96383 -0.00032 0.00000 0.00546 0.00546 1.96929 A19 1.95976 -0.00001 0.00000 -0.00086 -0.00098 1.95877 A20 2.05817 -0.00005 0.00000 -0.01091 -0.01100 2.04717 A21 2.01790 -0.00003 0.00000 -0.00406 -0.00415 2.01374 A22 1.93943 -0.00002 0.00000 -0.00173 -0.00173 1.93770 A23 1.94709 -0.00001 0.00000 0.00041 0.00041 1.94751 A24 1.91657 0.00008 0.00000 0.00046 0.00046 1.91703 A25 1.89158 -0.00001 0.00000 -0.00164 -0.00164 1.88994 A26 1.88116 -0.00002 0.00000 0.00162 0.00162 1.88278 A27 1.88597 -0.00001 0.00000 0.00097 0.00097 1.88694 A28 1.88818 0.00215 0.00000 -0.00087 -0.00087 1.88731 A29 1.74688 0.00054 0.00000 -0.00609 -0.00609 1.74079 A30 1.87765 0.00036 0.00000 0.02672 0.02672 1.90437 A31 1.76381 0.00033 0.00000 0.02461 0.02461 1.78842 D1 -1.11796 -0.00005 0.00000 -0.01545 -0.01544 -1.13340 D2 1.01557 -0.00037 0.00000 -0.02952 -0.02952 0.98605 D3 3.08163 0.00036 0.00000 -0.01972 -0.01972 3.06191 D4 0.97361 -0.00005 0.00000 -0.01600 -0.01600 0.95761 D5 3.10714 -0.00036 0.00000 -0.03007 -0.03007 3.07707 D6 -1.10999 0.00037 0.00000 -0.02028 -0.02028 -1.13026 D7 3.07239 -0.00004 0.00000 -0.01434 -0.01434 3.05805 D8 -1.07726 -0.00035 0.00000 -0.02841 -0.02841 -1.10568 D9 0.98880 0.00038 0.00000 -0.01862 -0.01862 0.97018 D10 0.74298 -0.00012 0.00000 -0.05035 -0.05035 0.69262 D11 2.86841 0.00005 0.00000 -0.05772 -0.05773 2.81069 D12 -1.28314 0.00003 0.00000 -0.04977 -0.04979 -1.33292 D13 2.90603 -0.00032 0.00000 -0.05941 -0.05938 2.84665 D14 -1.25171 -0.00015 0.00000 -0.06678 -0.06676 -1.31847 D15 0.87992 -0.00017 0.00000 -0.05882 -0.05882 0.82110 D16 -1.32292 0.00020 0.00000 -0.05884 -0.05883 -1.38175 D17 0.80252 0.00036 0.00000 -0.06620 -0.06621 0.73631 D18 2.93415 0.00035 0.00000 -0.05825 -0.05827 2.87589 D19 2.93100 -0.00041 0.00000 -0.01253 -0.01254 2.91845 D20 0.82060 -0.00029 0.00000 -0.01506 -0.01506 0.80554 D21 -1.22657 -0.00100 0.00000 -0.00854 -0.00853 -1.23510 D22 1.63678 0.00011 0.00000 0.14155 0.14156 1.77833 D23 -2.23349 -0.00001 0.00000 0.12055 0.12057 -2.11292 D24 -2.54199 0.00027 0.00000 0.13476 0.13476 -2.40723 D25 -0.12907 0.00016 0.00000 0.11376 0.11377 -0.01530 D26 -0.40890 0.00007 0.00000 0.13840 0.13837 -0.27052 D27 2.00402 -0.00005 0.00000 0.11740 0.11739 2.12140 D28 3.05180 -0.00046 0.00000 0.01096 0.01096 3.06276 D29 1.04219 0.00005 0.00000 0.01815 0.01816 1.06035 D30 -1.09847 0.00051 0.00000 0.02026 0.02024 -1.07822 D31 0.91708 0.00009 0.00000 0.04038 0.04036 0.95744 D32 3.03015 0.00006 0.00000 0.03738 0.03735 3.06750 D33 -1.16255 0.00008 0.00000 0.03916 0.03914 -1.12341 D34 -2.97680 -0.00002 0.00000 0.01985 0.01987 -2.95692 D35 -0.86373 -0.00006 0.00000 0.01685 0.01687 -0.84686 D36 1.22676 -0.00003 0.00000 0.01863 0.01865 1.24541 D37 0.95715 0.00031 0.00000 0.01235 0.01235 0.96950 D38 -2.01599 0.00053 0.00000 0.64890 0.64890 -1.36709 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.588199 0.001800 NO RMS Displacement 0.114734 0.001200 NO Predicted change in Energy=-8.807366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603545 -1.816605 0.609895 2 1 0 0.985403 -2.680452 0.372358 3 1 0 2.637106 -2.046988 0.360422 4 1 0 1.537595 -1.620334 1.680289 5 6 0 1.122296 -0.619467 -0.176931 6 1 0 1.260198 -0.766872 -1.250806 7 6 0 -0.378839 -0.299898 0.071523 8 1 0 -0.579220 -0.452447 1.139123 9 6 0 -0.756509 1.107305 -0.321431 10 1 0 -1.271669 1.142946 -1.277995 11 1 0 0.467405 1.596848 -0.614614 12 6 0 -1.326355 1.991929 0.749810 13 1 0 -0.657473 2.045481 1.609969 14 1 0 -1.495862 3.003324 0.385601 15 1 0 -2.284097 1.589104 1.093599 16 8 0 1.878311 0.499775 0.237074 17 8 0 1.656199 1.532167 -0.669903 18 1 0 -2.573308 -1.588987 0.403634 19 8 0 -1.065955 -1.288494 -0.687495 20 8 0 -2.465984 -1.164601 -0.455991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088465 0.000000 3 H 1.087916 1.769051 0.000000 4 H 1.090237 1.771850 1.770030 0.000000 5 C 1.511236 2.137316 2.149701 2.150227 0.000000 6 H 2.163801 2.524275 2.476011 3.065398 1.092682 7 C 2.553447 2.760199 3.497386 2.829205 1.554755 8 H 2.627826 2.828424 3.673375 2.477444 2.157556 9 C 3.871236 4.226429 4.683066 4.087763 2.555881 10 H 4.537612 4.736709 5.304584 4.927385 3.170096 11 H 3.800250 4.420151 4.351533 4.094160 2.352126 12 C 4.807163 5.226647 5.672168 4.702812 3.697855 13 H 4.585636 5.154141 5.400363 4.273344 3.669133 14 H 5.734837 6.201787 6.525926 5.679463 4.505087 15 H 5.191010 5.425765 6.162544 5.024941 4.253886 16 O 2.362225 3.305969 2.660261 2.587242 1.412678 17 O 3.585377 4.391178 3.851506 3.933921 2.271035 18 H 4.188133 3.722459 5.230683 4.304690 3.864520 19 O 3.014689 2.696091 3.922512 3.534825 2.344507 20 O 4.257028 3.859538 5.242772 4.560705 3.640165 6 7 8 9 10 6 H 0.000000 7 C 2.157096 0.000000 8 H 3.032174 1.096901 0.000000 9 C 2.905750 1.509062 2.144172 0.000000 10 H 3.171512 2.167981 2.977788 1.087049 0.000000 11 H 2.573020 2.187364 2.893203 1.350398 1.915850 12 C 4.278283 2.571056 2.585488 1.501614 2.199036 13 H 4.446440 2.818732 2.543121 2.149486 3.087417 14 H 4.948543 3.501094 3.653818 2.154397 2.505758 15 H 4.858897 2.871058 2.660190 2.137280 2.616969 16 O 2.049451 2.400336 2.785655 2.761032 3.554079 17 O 2.404132 2.836822 3.494047 2.474490 3.015573 18 H 4.255445 2.566660 2.410198 3.331136 3.462023 19 O 2.449570 1.423221 2.066983 2.443278 2.510559 20 O 3.830711 2.319947 2.571270 2.846395 2.725225 11 12 13 14 15 11 H 0.000000 12 C 2.288082 0.000000 13 H 2.532862 1.090936 0.000000 14 H 2.614005 1.088256 1.766193 0.000000 15 H 3.238644 1.094408 1.766585 1.767087 0.000000 16 O 1.979797 3.572017 3.271735 4.204148 4.387016 17 O 1.191835 3.335055 3.288524 3.635090 4.317304 18 H 4.520212 3.807584 4.281942 4.717048 3.264959 19 O 3.268287 3.590937 4.069470 4.444779 3.596767 20 O 4.031816 3.566006 4.224160 4.361309 3.164997 16 17 18 19 20 16 O 0.000000 17 O 1.392040 0.000000 18 H 4.920120 5.364962 0.000000 19 O 3.566712 3.920020 1.884933 0.000000 20 O 4.703550 4.930589 0.964664 1.424439 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.507971 -1.894811 0.633345 2 1 0 0.818530 -2.718261 0.456268 3 1 0 2.508241 -2.207229 0.341087 4 1 0 1.511633 -1.661739 1.698371 5 6 0 1.072941 -0.690382 -0.169112 6 1 0 1.144244 -0.880078 -1.242836 7 6 0 -0.386807 -0.255088 0.142202 8 1 0 -0.541991 -0.360061 1.222984 9 6 0 -0.683340 1.163221 -0.279382 10 1 0 -1.243487 1.207061 -1.209967 11 1 0 0.555451 1.553315 -0.649244 12 6 0 -1.132654 2.119169 0.787916 13 1 0 -0.418033 2.150129 1.611627 14 1 0 -1.248475 3.128643 0.398237 15 1 0 -2.097522 1.797711 1.192174 16 8 0 1.927006 0.383021 0.168585 17 8 0 1.732182 1.400713 -0.760996 18 1 0 -2.647205 -1.370484 0.626181 19 8 0 -1.180813 -1.213775 -0.547749 20 8 0 -2.554631 -0.981416 -0.251677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8641101 1.3701595 0.9088684 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3043203751 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.2925483638 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 0.005674 -0.007418 0.025883 Ang= 3.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.817479047 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 6 -0.000022738 0.000280119 0.000126483 2 1 -0.000079243 -0.000045876 -0.000012920 3 1 0.000115662 0.000106593 -0.000037299 4 1 0.000033703 -0.000058884 0.000094787 5 6 -0.000267415 0.000083021 0.000021704 6 1 0.000178321 0.000146865 -0.000061797 7 6 -0.000316216 0.001008576 -0.003088342 8 1 -0.000278540 -0.000689222 0.000686672 9 6 0.000534226 -0.000008475 -0.000347676 10 1 0.000830666 0.000331629 -0.000343842 11 1 0.000863813 -0.000813034 0.000495136 12 6 0.001274164 0.000172801 -0.000334986 13 1 -0.000171292 -0.000083638 0.000217227 14 1 -0.000179132 0.000009519 -0.000005775 15 1 -0.000294795 0.000233891 0.000042539 16 8 -0.000508380 0.001084673 -0.001615954 17 8 -0.003415993 -0.002004479 0.001695598 18 1 -0.000327207 -0.002168981 -0.000963710 19 8 -0.000789099 -0.000439080 0.002470673 20 8 0.002819493 0.002853983 0.000961482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415993 RMS 0.001074303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006719193 RMS 0.001616899 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19937 0.00008 0.00199 0.00251 0.00695 Eigenvalues --- 0.00850 0.01045 0.02396 0.03185 0.03668 Eigenvalues --- 0.04220 0.04387 0.04461 0.05530 0.05589 Eigenvalues --- 0.05651 0.06183 0.06880 0.06991 0.09743 Eigenvalues --- 0.11119 0.11839 0.12283 0.13167 0.13861 Eigenvalues --- 0.14547 0.14695 0.15904 0.17343 0.17663 Eigenvalues --- 0.18931 0.21079 0.23225 0.24436 0.25077 Eigenvalues --- 0.26787 0.28432 0.29193 0.30227 0.31222 Eigenvalues --- 0.31892 0.32733 0.32910 0.33094 0.33208 Eigenvalues --- 0.33428 0.33534 0.33751 0.33941 0.39035 Eigenvalues --- 0.48194 0.48780 0.64988 1.32957 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.93944 -0.15802 -0.09936 -0.08883 0.08160 A28 D26 A8 D25 D31 1 -0.07299 0.06026 0.05904 -0.05780 0.05603 RFO step: Lambda0=2.986265071D-05 Lambda=-2.23376055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03720198 RMS(Int)= 0.02860744 Iteration 2 RMS(Cart)= 0.03545460 RMS(Int)= 0.00779255 Iteration 3 RMS(Cart)= 0.01153097 RMS(Int)= 0.00039138 Iteration 4 RMS(Cart)= 0.00041484 RMS(Int)= 0.00001256 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 0.00008 0.00000 0.00026 0.00026 2.05716 R2 2.05586 0.00010 0.00000 0.00039 0.00039 2.05625 R3 2.06025 0.00008 0.00000 0.00002 0.00002 2.06027 R4 2.85582 -0.00012 0.00000 -0.00022 -0.00022 2.85560 R5 2.06487 0.00006 0.00000 0.00052 0.00052 2.06539 R6 2.93806 -0.00286 0.00000 -0.00107 -0.00107 2.93699 R7 2.66958 -0.00284 0.00000 -0.00154 -0.00154 2.66803 R8 2.07284 0.00081 0.00000 -0.00017 -0.00017 2.07267 R9 2.85171 0.00031 0.00000 0.00118 0.00118 2.85289 R10 2.68950 -0.00231 0.00000 -0.00869 -0.00869 2.68081 R11 2.05422 -0.00008 0.00000 -0.00002 -0.00002 2.05421 R12 2.83764 -0.00010 0.00000 -0.00051 -0.00051 2.83712 R13 2.25224 -0.00088 0.00000 -0.00782 -0.00782 2.24442 R14 2.06157 0.00006 0.00000 -0.00002 -0.00002 2.06155 R15 2.05651 0.00004 0.00000 0.00035 0.00035 2.05685 R16 2.06813 0.00018 0.00000 0.00052 0.00052 2.06865 R17 2.63057 -0.00311 0.00000 -0.00853 -0.00853 2.62205 R18 1.82295 0.00013 0.00000 -0.00266 -0.00266 1.82029 R19 2.69180 -0.00239 0.00000 0.00167 0.00167 2.69347 A1 1.89803 0.00010 0.00000 0.00038 0.00038 1.89840 A2 1.89946 -0.00004 0.00000 -0.00060 -0.00060 1.89886 A3 1.91157 -0.00002 0.00000 0.00083 0.00083 1.91240 A4 1.89730 -0.00001 0.00000 0.00007 0.00007 1.89737 A5 1.92932 -0.00018 0.00000 -0.00095 -0.00095 1.92837 A6 1.92762 0.00015 0.00000 0.00028 0.00028 1.92790 A7 1.94404 -0.00085 0.00000 0.00092 0.00092 1.94496 A8 1.96826 0.00356 0.00000 0.00044 0.00044 1.96870 A9 1.88032 0.00171 0.00000 -0.00225 -0.00225 1.87808 A10 1.88245 -0.00063 0.00000 0.00289 0.00288 1.88533 A11 1.90431 0.00078 0.00000 -0.00190 -0.00190 1.90241 A12 1.88286 -0.00476 0.00000 -0.00026 -0.00026 1.88260 A13 1.87898 0.00115 0.00000 0.00356 0.00356 1.88253 A14 1.97327 -0.00468 0.00000 -0.00008 -0.00009 1.97318 A15 1.81125 0.00165 0.00000 0.00026 0.00026 1.81151 A16 1.91496 0.00145 0.00000 0.00358 0.00357 1.91853 A17 1.91162 -0.00102 0.00000 -0.00543 -0.00543 1.90619 A18 1.96929 0.00145 0.00000 -0.00207 -0.00207 1.96722 A19 1.95877 -0.00008 0.00000 0.00413 0.00406 1.96284 A20 2.04717 0.00072 0.00000 0.00434 0.00428 2.05145 A21 2.01374 -0.00004 0.00000 0.00502 0.00495 2.01869 A22 1.93770 0.00024 0.00000 0.00072 0.00072 1.93842 A23 1.94751 -0.00002 0.00000 -0.00067 -0.00066 1.94684 A24 1.91703 0.00022 0.00000 0.00301 0.00301 1.92004 A25 1.88994 0.00002 0.00000 0.00100 0.00100 1.89095 A26 1.88278 -0.00019 0.00000 -0.00188 -0.00188 1.88090 A27 1.88694 -0.00029 0.00000 -0.00235 -0.00235 1.88459 A28 1.88731 -0.00672 0.00000 -0.00130 -0.00130 1.88601 A29 1.74079 -0.00209 0.00000 0.00064 0.00064 1.74143 A30 1.90437 -0.00165 0.00000 -0.02143 -0.02143 1.88295 A31 1.78842 -0.00010 0.00000 -0.01609 -0.01609 1.77234 D1 -1.13340 0.00016 0.00000 -0.00596 -0.00596 -1.13937 D2 0.98605 0.00127 0.00000 -0.00122 -0.00122 0.98483 D3 3.06191 -0.00138 0.00000 -0.00276 -0.00276 3.05915 D4 0.95761 0.00016 0.00000 -0.00557 -0.00557 0.95204 D5 3.07707 0.00127 0.00000 -0.00082 -0.00082 3.07624 D6 -1.13026 -0.00138 0.00000 -0.00236 -0.00236 -1.13263 D7 3.05805 0.00013 0.00000 -0.00592 -0.00592 3.05213 D8 -1.10568 0.00124 0.00000 -0.00118 -0.00118 -1.10685 D9 0.97018 -0.00141 0.00000 -0.00271 -0.00271 0.96746 D10 0.69262 0.00017 0.00000 -0.01809 -0.01810 0.67453 D11 2.81069 -0.00018 0.00000 -0.01118 -0.01118 2.79951 D12 -1.33292 0.00005 0.00000 -0.01359 -0.01359 -1.34651 D13 2.84665 0.00100 0.00000 -0.01456 -0.01456 2.83209 D14 -1.31847 0.00065 0.00000 -0.00764 -0.00764 -1.32612 D15 0.82110 0.00088 0.00000 -0.01005 -0.01005 0.81105 D16 -1.38175 -0.00096 0.00000 -0.01540 -0.01540 -1.39715 D17 0.73631 -0.00131 0.00000 -0.00848 -0.00848 0.72783 D18 2.87589 -0.00108 0.00000 -0.01089 -0.01089 2.86500 D19 2.91845 0.00173 0.00000 0.00936 0.00936 2.92782 D20 0.80554 0.00127 0.00000 0.01069 0.01069 0.81623 D21 -1.23510 0.00424 0.00000 0.00843 0.00843 -1.22667 D22 1.77833 -0.00024 0.00000 -0.01209 -0.01210 1.76623 D23 -2.11292 0.00042 0.00000 0.00594 0.00594 -2.10698 D24 -2.40723 -0.00087 0.00000 -0.00510 -0.00511 -2.41234 D25 -0.01530 -0.00020 0.00000 0.01293 0.01294 -0.00236 D26 -0.27052 -0.00013 0.00000 -0.01093 -0.01093 -0.28146 D27 2.12140 0.00053 0.00000 0.00711 0.00711 2.12851 D28 3.06276 0.00151 0.00000 -0.02624 -0.02624 3.03652 D29 1.06035 -0.00019 0.00000 -0.02809 -0.02809 1.03226 D30 -1.07822 -0.00231 0.00000 -0.02733 -0.02734 -1.10556 D31 0.95744 -0.00048 0.00000 -0.01717 -0.01718 0.94027 D32 3.06750 -0.00031 0.00000 -0.01584 -0.01585 3.05165 D33 -1.12341 -0.00053 0.00000 -0.01722 -0.01723 -1.14064 D34 -2.95692 0.00020 0.00000 0.00105 0.00106 -2.95587 D35 -0.84686 0.00038 0.00000 0.00237 0.00238 -0.84448 D36 1.24541 0.00015 0.00000 0.00100 0.00100 1.24641 D37 0.96950 -0.00025 0.00000 0.00494 0.00494 0.97444 D38 -1.36709 -0.00426 0.00000 -0.45797 -0.45797 -1.82507 Item Value Threshold Converged? Maximum Force 0.006719 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.556063 0.001800 NO RMS Displacement 0.078376 0.001200 NO Predicted change in Energy=-1.343383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599099 -1.804260 0.622310 2 1 0 0.973495 -2.668998 0.408052 3 1 0 2.628194 -2.043506 0.362049 4 1 0 1.549078 -1.590436 1.690214 5 6 0 1.113518 -0.617556 -0.177333 6 1 0 1.240948 -0.779960 -1.250618 7 6 0 -0.382177 -0.286213 0.084591 8 1 0 -0.578144 -0.437521 1.153092 9 6 0 -0.754015 1.122118 -0.312261 10 1 0 -1.268292 1.161921 -1.269126 11 1 0 0.460870 1.595157 -0.616956 12 6 0 -1.299747 2.023502 0.757183 13 1 0 -0.626718 2.066659 1.614670 14 1 0 -1.449681 3.036416 0.388090 15 1 0 -2.265086 1.645678 1.108888 16 8 0 1.879908 0.502356 0.212279 17 8 0 1.643620 1.522898 -0.697608 18 1 0 -2.619425 -1.883243 0.213960 19 8 0 -1.081997 -1.268603 -0.662174 20 8 0 -2.470659 -1.132675 -0.371173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088604 0.000000 3 H 1.088122 1.769572 0.000000 4 H 1.090249 1.771590 1.770251 0.000000 5 C 1.511120 2.137918 2.149072 2.150335 0.000000 6 H 2.164560 2.528079 2.474206 3.065993 1.092956 7 C 2.553246 2.760460 3.496769 2.829977 1.554187 8 H 2.624899 2.818183 3.672266 2.478464 2.159667 9 C 3.869659 4.227967 4.681368 4.083148 2.555847 10 H 4.538468 4.744942 5.302650 4.926534 3.167266 11 H 3.793071 4.415478 4.346909 4.081083 2.348472 12 C 4.803464 5.225809 5.667928 4.695413 3.697615 13 H 4.574173 5.142281 5.390452 4.256071 3.666702 14 H 5.725562 6.198703 6.514242 5.665319 4.499022 15 H 5.202957 5.440221 6.173495 5.035695 4.265157 16 O 2.359545 3.304148 2.657777 2.583316 1.411861 17 O 3.579685 4.386746 3.848571 3.924727 2.265665 18 H 4.238978 3.682954 5.252153 4.431870 3.961052 19 O 3.020779 2.707681 3.926197 3.543990 2.340774 20 O 4.242755 3.850932 5.231207 4.540611 3.626189 6 7 8 9 10 6 H 0.000000 7 C 2.158959 0.000000 8 H 3.033839 1.096809 0.000000 9 C 2.911750 1.509686 2.147245 0.000000 10 H 3.172937 2.171368 2.983564 1.087040 0.000000 11 H 2.578998 2.177717 2.888668 1.338862 1.898163 12 C 4.283199 2.574704 2.595013 1.501342 2.202099 13 H 4.449864 2.817259 2.546828 2.149750 3.089732 14 H 4.948693 3.503075 3.662382 2.153829 2.508585 15 H 4.872706 2.885608 2.680942 2.139419 2.623465 16 O 2.047601 2.398994 2.794730 2.756229 3.541292 17 O 2.402315 2.826406 3.493503 2.461254 2.989343 18 H 4.273722 2.751821 2.671874 3.576151 3.646659 19 O 2.445631 1.418625 2.059067 2.438351 2.512079 20 O 3.830647 2.299125 2.527496 2.834506 2.741746 11 12 13 14 15 11 H 0.000000 12 C 2.274095 0.000000 13 H 2.526918 1.090924 0.000000 14 H 2.595679 1.088440 1.766973 0.000000 15 H 3.226752 1.094681 1.765586 1.765952 0.000000 16 O 1.973706 3.566653 3.270614 4.187902 4.392274 17 O 1.187697 3.321209 3.285839 3.610815 4.307724 18 H 4.719948 4.159243 4.640539 5.059809 3.657832 19 O 3.253246 3.591650 4.063899 4.446508 3.609625 20 O 4.011900 3.550447 4.192783 4.358921 3.154692 16 17 18 19 20 16 O 0.000000 17 O 1.387527 0.000000 18 H 5.092649 5.532296 0.000000 19 O 3.560034 3.901631 1.873253 0.000000 20 O 4.684140 4.907740 0.963258 1.425321 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.481532 -1.910578 0.638453 2 1 0 0.780668 -2.726064 0.468654 3 1 0 2.477064 -2.237763 0.345408 4 1 0 1.491000 -1.671239 1.702065 5 6 0 1.061433 -0.705328 -0.170482 6 1 0 1.132971 -0.899810 -1.243614 7 6 0 -0.391388 -0.248536 0.139598 8 1 0 -0.556519 -0.361215 1.218035 9 6 0 -0.664537 1.176727 -0.276532 10 1 0 -1.211339 1.238148 -1.214023 11 1 0 0.571374 1.543358 -0.637999 12 6 0 -1.093632 2.141407 0.790847 13 1 0 -0.385987 2.147728 1.621096 14 1 0 -1.176357 3.155240 0.403547 15 1 0 -2.071508 1.850421 1.187600 16 8 0 1.929891 0.356681 0.163091 17 8 0 1.740420 1.373863 -0.761395 18 1 0 -2.742574 -1.656047 0.391304 19 8 0 -1.196619 -1.186327 -0.556569 20 8 0 -2.557347 -0.932330 -0.216800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8635376 1.3769246 0.9110619 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7643460026 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.7526999575 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000954 -0.000179 0.006552 Ang= -0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.818655420 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000002338 0.000041602 -0.000003945 2 1 0.000031301 -0.000038762 -0.000026063 3 1 -0.000002541 -0.000013603 0.000014006 4 1 -0.000021362 -0.000000271 0.000004911 5 6 -0.000169219 0.000038511 0.000038673 6 1 0.000057615 0.000003098 -0.000009088 7 6 0.000465914 0.000527537 0.000623268 8 1 0.000095990 0.000202602 -0.000207237 9 6 -0.000075607 -0.000238299 0.000227522 10 1 0.000146175 0.000069591 -0.000091935 11 1 0.000552318 0.000050382 -0.000134175 12 6 0.000061485 -0.000009290 -0.000044889 13 1 -0.000018564 -0.000039743 0.000029974 14 1 0.000080557 0.000025547 -0.000016600 15 1 0.000071206 -0.000091980 -0.000120257 16 8 0.000241417 -0.000261443 0.000176149 17 8 -0.000864937 0.000318875 -0.000147349 18 1 0.000133922 0.000008982 -0.000457788 19 8 -0.001190370 -0.000491328 -0.000025294 20 8 0.000402363 -0.000102007 0.000170117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190370 RMS 0.000278493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891783 RMS 0.000208328 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19906 0.00071 0.00199 0.00251 0.00787 Eigenvalues --- 0.00849 0.01046 0.02397 0.03184 0.03667 Eigenvalues --- 0.04221 0.04387 0.04461 0.05530 0.05589 Eigenvalues --- 0.05651 0.06185 0.06883 0.06991 0.09748 Eigenvalues --- 0.11119 0.11840 0.12283 0.13168 0.13863 Eigenvalues --- 0.14547 0.14695 0.15904 0.17346 0.17664 Eigenvalues --- 0.18932 0.21085 0.23255 0.24437 0.25079 Eigenvalues --- 0.26799 0.28453 0.29232 0.30228 0.31232 Eigenvalues --- 0.31892 0.32732 0.32910 0.33094 0.33209 Eigenvalues --- 0.33428 0.33533 0.33751 0.33940 0.39081 Eigenvalues --- 0.48200 0.48781 0.65032 1.32990 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.93954 -0.15723 -0.09936 -0.08893 0.08150 A28 D25 A8 D26 D31 1 -0.07301 -0.05967 0.05906 0.05889 0.05598 RFO step: Lambda0=1.274904694D-06 Lambda=-6.44698858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02444059 RMS(Int)= 0.00038661 Iteration 2 RMS(Cart)= 0.00044852 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00002 0.00000 -0.00007 -0.00007 2.05710 R2 2.05625 0.00000 0.00000 0.00002 0.00002 2.05628 R3 2.06027 0.00001 0.00000 -0.00002 -0.00002 2.06025 R4 2.85560 0.00001 0.00000 0.00005 0.00005 2.85565 R5 2.06539 0.00002 0.00000 0.00013 0.00013 2.06552 R6 2.93699 -0.00018 0.00000 -0.00157 -0.00157 2.93542 R7 2.66803 0.00002 0.00000 0.00100 0.00100 2.66904 R8 2.07267 -0.00025 0.00000 -0.00162 -0.00162 2.07105 R9 2.85289 -0.00033 0.00000 -0.00102 -0.00102 2.85187 R10 2.68081 0.00089 0.00000 0.00391 0.00391 2.68472 R11 2.05421 0.00001 0.00000 0.00049 0.00049 2.05470 R12 2.83712 -0.00025 0.00000 -0.00055 -0.00055 2.83657 R13 2.24442 -0.00056 0.00000 0.00363 0.00363 2.24805 R14 2.06155 0.00001 0.00000 -0.00014 -0.00014 2.06141 R15 2.05685 0.00002 0.00000 0.00013 0.00013 2.05698 R16 2.06865 -0.00007 0.00000 -0.00042 -0.00042 2.06823 R17 2.62205 0.00051 0.00000 0.00083 0.00083 2.62288 R18 1.82029 -0.00030 0.00000 -0.00122 -0.00122 1.81907 R19 2.69347 -0.00059 0.00000 -0.00106 -0.00106 2.69241 A1 1.89840 -0.00003 0.00000 -0.00029 -0.00029 1.89811 A2 1.89886 0.00000 0.00000 -0.00005 -0.00005 1.89881 A3 1.91240 0.00003 0.00000 0.00040 0.00040 1.91280 A4 1.89737 0.00000 0.00000 0.00003 0.00003 1.89740 A5 1.92837 0.00002 0.00000 -0.00039 -0.00039 1.92798 A6 1.92790 -0.00001 0.00000 0.00030 0.00030 1.92820 A7 1.94496 -0.00006 0.00000 -0.00030 -0.00030 1.94466 A8 1.96870 0.00014 0.00000 0.00065 0.00065 1.96935 A9 1.87808 0.00014 0.00000 -0.00075 -0.00075 1.87733 A10 1.88533 0.00002 0.00000 0.00184 0.00184 1.88718 A11 1.90241 -0.00002 0.00000 -0.00025 -0.00024 1.90216 A12 1.88260 -0.00024 0.00000 -0.00129 -0.00129 1.88131 A13 1.88253 0.00016 0.00000 0.00173 0.00173 1.88426 A14 1.97318 -0.00052 0.00000 -0.00258 -0.00259 1.97059 A15 1.81151 0.00022 0.00000 0.00100 0.00100 1.81250 A16 1.91853 0.00007 0.00000 0.00074 0.00074 1.91928 A17 1.90619 0.00000 0.00000 0.00097 0.00097 1.90716 A18 1.96722 0.00009 0.00000 -0.00164 -0.00164 1.96558 A19 1.96284 0.00010 0.00000 -0.00090 -0.00090 1.96194 A20 2.05145 -0.00009 0.00000 0.00092 0.00092 2.05237 A21 2.01869 0.00003 0.00000 -0.00103 -0.00103 2.01767 A22 1.93842 0.00004 0.00000 0.00037 0.00037 1.93879 A23 1.94684 0.00000 0.00000 0.00021 0.00021 1.94706 A24 1.92004 -0.00022 0.00000 -0.00233 -0.00233 1.91771 A25 1.89095 0.00001 0.00000 0.00020 0.00020 1.89115 A26 1.88090 0.00006 0.00000 0.00039 0.00039 1.88129 A27 1.88459 0.00012 0.00000 0.00122 0.00122 1.88581 A28 1.88601 -0.00016 0.00000 0.00078 0.00078 1.88679 A29 1.74143 0.00029 0.00000 0.00148 0.00148 1.74291 A30 1.88295 0.00057 0.00000 -0.00036 -0.00036 1.88259 A31 1.77234 -0.00030 0.00000 -0.00391 -0.00391 1.76843 D1 -1.13937 0.00000 0.00000 0.00957 0.00957 -1.12980 D2 0.98483 0.00009 0.00000 0.01222 0.01222 0.99705 D3 3.05915 -0.00003 0.00000 0.01052 0.01052 3.06967 D4 0.95204 -0.00001 0.00000 0.00922 0.00922 0.96126 D5 3.07624 0.00008 0.00000 0.01187 0.01187 3.08811 D6 -1.13263 -0.00004 0.00000 0.01017 0.01017 -1.12246 D7 3.05213 -0.00001 0.00000 0.00919 0.00919 3.06133 D8 -1.10685 0.00008 0.00000 0.01184 0.01184 -1.09501 D9 0.96746 -0.00003 0.00000 0.01014 0.01014 0.97760 D10 0.67453 0.00010 0.00000 0.01741 0.01741 0.69194 D11 2.79951 -0.00005 0.00000 0.01789 0.01789 2.81740 D12 -1.34651 -0.00008 0.00000 0.01510 0.01509 -1.33141 D13 2.83209 0.00013 0.00000 0.01879 0.01879 2.85088 D14 -1.32612 -0.00001 0.00000 0.01927 0.01927 -1.30684 D15 0.81105 -0.00004 0.00000 0.01648 0.01648 0.82753 D16 -1.39715 -0.00001 0.00000 0.01879 0.01879 -1.37836 D17 0.72783 -0.00015 0.00000 0.01928 0.01928 0.74711 D18 2.86500 -0.00019 0.00000 0.01648 0.01648 2.88147 D19 2.92782 0.00005 0.00000 0.00198 0.00198 2.92979 D20 0.81623 0.00005 0.00000 0.00292 0.00292 0.81915 D21 -1.22667 0.00017 0.00000 0.00158 0.00158 -1.22509 D22 1.76623 -0.00007 0.00000 -0.03605 -0.03605 1.73019 D23 -2.10698 0.00000 0.00000 -0.03775 -0.03775 -2.14473 D24 -2.41234 -0.00017 0.00000 -0.03506 -0.03506 -2.44739 D25 -0.00236 -0.00010 0.00000 -0.03676 -0.03676 -0.03912 D26 -0.28146 -0.00006 0.00000 -0.03441 -0.03441 -0.31587 D27 2.12851 0.00001 0.00000 -0.03611 -0.03611 2.09240 D28 3.03652 0.00019 0.00000 0.00256 0.00256 3.03908 D29 1.03226 -0.00010 0.00000 -0.00033 -0.00033 1.03193 D30 -1.10556 -0.00025 0.00000 -0.00086 -0.00086 -1.10642 D31 0.94027 -0.00012 0.00000 -0.01386 -0.01386 0.92641 D32 3.05165 -0.00008 0.00000 -0.01320 -0.01320 3.03845 D33 -1.14064 -0.00008 0.00000 -0.01307 -0.01307 -1.15371 D34 -2.95587 -0.00002 0.00000 -0.01553 -0.01553 -2.97139 D35 -0.84448 0.00002 0.00000 -0.01487 -0.01487 -0.85935 D36 1.24641 0.00003 0.00000 -0.01474 -0.01474 1.23167 D37 0.97444 -0.00003 0.00000 -0.00507 -0.00507 0.96937 D38 -1.82507 -0.00058 0.00000 -0.06869 -0.06869 -1.89376 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.086728 0.001800 NO RMS Displacement 0.024427 0.001200 NO Predicted change in Energy=-3.216824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602773 -1.813505 0.607594 2 1 0 0.977875 -2.676521 0.384694 3 1 0 2.631814 -2.049243 0.343888 4 1 0 1.553502 -1.611202 1.677766 5 6 0 1.116157 -0.618670 -0.179254 6 1 0 1.234514 -0.773842 -1.254718 7 6 0 -0.374039 -0.279875 0.099049 8 1 0 -0.557835 -0.418990 1.170487 9 6 0 -0.743031 1.125450 -0.308899 10 1 0 -1.237329 1.159863 -1.276736 11 1 0 0.468477 1.600304 -0.598115 12 6 0 -1.316790 2.027321 0.744941 13 1 0 -0.670884 2.065141 1.623194 14 1 0 -1.450336 3.041821 0.373723 15 1 0 -2.293899 1.651755 1.064393 16 8 0 1.892243 0.494448 0.212554 17 8 0 1.652480 1.525070 -0.685660 18 1 0 -2.630758 -1.899707 0.215877 19 8 0 -1.089223 -1.266469 -0.631372 20 8 0 -2.472924 -1.119412 -0.325279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088568 0.000000 3 H 1.088135 1.769367 0.000000 4 H 1.090239 1.771521 1.770273 0.000000 5 C 1.511144 2.138203 2.148822 2.150562 0.000000 6 H 2.164421 2.524623 2.476820 3.066330 1.093027 7 C 2.553121 2.766438 3.496536 2.824924 1.553358 8 H 2.632442 2.841183 3.676255 2.477185 2.159612 9 C 3.870428 4.230552 4.679144 4.087807 2.552517 10 H 4.523029 4.731312 5.281576 4.919006 3.147465 11 H 3.794002 4.417764 4.345871 4.082975 2.349208 12 C 4.826454 5.246084 5.689525 4.727324 3.711420 13 H 4.609213 5.170652 5.428866 4.297251 3.693937 14 H 5.740241 6.212549 6.525625 5.689833 4.504649 15 H 5.234572 5.468132 6.203158 5.081891 4.281351 16 O 2.359342 3.304655 2.652278 2.587538 1.412393 17 O 3.580650 4.387952 3.846398 3.928330 2.267092 18 H 4.252489 3.695155 5.266252 4.441665 3.979517 19 O 3.013491 2.700654 3.925556 3.526323 2.342596 20 O 4.238316 3.851839 5.231704 4.523953 3.626785 6 7 8 9 10 6 H 0.000000 7 C 2.159660 0.000000 8 H 3.036454 1.095953 0.000000 9 C 2.900443 1.509144 2.146666 0.000000 10 H 3.138424 2.170460 2.990549 1.087301 0.000000 11 H 2.579634 2.175074 2.873816 1.332998 1.887932 12 C 4.284192 2.574706 2.596448 1.501049 2.201357 13 H 4.469087 2.812514 2.527573 2.149699 3.090304 14 H 4.941612 3.502503 3.661776 2.153771 2.512200 15 H 4.869445 2.889454 2.704285 2.137316 2.615183 16 O 2.047938 2.397602 2.784760 2.759483 3.529161 17 O 2.404895 2.824956 3.479963 2.457665 2.972161 18 H 4.286088 2.780338 2.720443 3.604231 3.678384 19 O 2.455809 1.420694 2.060896 2.438261 2.515058 20 O 3.837756 2.300042 2.528927 2.834115 2.761713 11 12 13 14 15 11 H 0.000000 12 C 2.274493 0.000000 13 H 2.539375 1.090850 0.000000 14 H 2.589263 1.088507 1.767096 0.000000 15 H 3.224484 1.094459 1.765595 1.766609 0.000000 16 O 1.976667 3.595974 3.320632 4.205701 4.425921 17 O 1.189617 3.333982 3.319714 3.612519 4.318870 18 H 4.745305 4.174682 4.641300 5.083012 3.666925 19 O 3.262809 3.577021 4.044465 4.438692 3.583699 20 O 4.015362 3.519083 4.145512 4.341676 3.105255 16 17 18 19 20 16 O 0.000000 17 O 1.387968 0.000000 18 H 5.117570 5.557697 0.000000 19 O 3.564012 3.913128 1.869532 0.000000 20 O 4.684922 4.913463 0.962612 1.424762 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.511517 -1.896882 0.620372 2 1 0 0.828057 -2.722807 0.431403 3 1 0 2.515655 -2.200622 0.331430 4 1 0 1.506910 -1.674332 1.687645 5 6 0 1.076377 -0.687131 -0.173803 6 1 0 1.152662 -0.867043 -1.249219 7 6 0 -0.381018 -0.251558 0.141154 8 1 0 -0.540905 -0.361308 1.219813 9 6 0 -0.674452 1.167141 -0.281581 10 1 0 -1.194429 1.216386 -1.235217 11 1 0 0.554897 1.560719 -0.614267 12 6 0 -1.159538 2.120234 0.771725 13 1 0 -0.486526 2.132145 1.630134 14 1 0 -1.241151 3.134845 0.386043 15 1 0 -2.147998 1.811621 1.126050 16 8 0 1.931188 0.381726 0.175043 17 8 0 1.728830 1.410384 -0.734556 18 1 0 -2.729069 -1.725401 0.352634 19 8 0 -1.177385 -1.203520 -0.550177 20 8 0 -2.539560 -0.965468 -0.207017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8680838 1.3772139 0.9072487 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6537367731 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.6421104714 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001383 0.002269 -0.008448 Ang= -1.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.818690016 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000000042 -0.000003454 0.000001008 2 1 -0.000007941 0.000005757 0.000000863 3 1 0.000005011 0.000003840 0.000000425 4 1 0.000004008 -0.000001108 0.000001695 5 6 0.000012673 -0.000011326 -0.000044235 6 1 0.000000553 0.000005709 0.000000812 7 6 -0.000116198 -0.000113371 -0.000188484 8 1 -0.000010699 -0.000040072 0.000026680 9 6 -0.000189413 0.000058226 -0.000041347 10 1 -0.000026331 -0.000017583 -0.000000335 11 1 -0.000173090 0.000009815 0.000044176 12 6 -0.000043689 -0.000009089 0.000017059 13 1 0.000005074 0.000009453 -0.000004463 14 1 -0.000011031 -0.000001499 0.000007723 15 1 -0.000024084 0.000021616 0.000024790 16 8 -0.000069083 0.000174319 -0.000133850 17 8 0.000434278 -0.000208628 0.000107068 18 1 -0.000061689 -0.000073470 -0.000010512 19 8 0.000322075 0.000050919 0.000099397 20 8 -0.000050469 0.000139947 0.000091530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434278 RMS 0.000099808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460081 RMS 0.000117272 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19873 0.00068 0.00199 0.00256 0.00706 Eigenvalues --- 0.00850 0.01047 0.02394 0.03184 0.03667 Eigenvalues --- 0.04221 0.04388 0.04461 0.05530 0.05589 Eigenvalues --- 0.05650 0.06186 0.06883 0.06991 0.09748 Eigenvalues --- 0.11120 0.11840 0.12283 0.13168 0.13862 Eigenvalues --- 0.14547 0.14695 0.15903 0.17350 0.17663 Eigenvalues --- 0.18932 0.21090 0.23272 0.24437 0.25080 Eigenvalues --- 0.26795 0.28454 0.29231 0.30227 0.31239 Eigenvalues --- 0.31891 0.32731 0.32909 0.33093 0.33209 Eigenvalues --- 0.33428 0.33532 0.33750 0.33938 0.39116 Eigenvalues --- 0.48203 0.48778 0.65043 1.33088 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.93976 -0.15668 -0.09921 -0.08869 0.08127 A28 D25 A8 D26 D31 1 -0.07298 -0.06012 0.05901 0.05824 0.05607 RFO step: Lambda0=1.345652978D-09 Lambda=-5.88105034D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01163344 RMS(Int)= 0.00003806 Iteration 2 RMS(Cart)= 0.00005916 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05710 0.00000 0.00000 -0.00008 -0.00008 2.05701 R2 2.05628 0.00000 0.00000 0.00001 0.00001 2.05629 R3 2.06025 0.00000 0.00000 0.00000 0.00000 2.06026 R4 2.85565 0.00000 0.00000 0.00003 0.00003 2.85567 R5 2.06552 0.00000 0.00000 0.00001 0.00001 2.06553 R6 2.93542 0.00021 0.00000 -0.00018 -0.00018 2.93524 R7 2.66904 0.00009 0.00000 0.00003 0.00003 2.66907 R8 2.07105 0.00003 0.00000 0.00002 0.00002 2.07107 R9 2.85187 0.00013 0.00000 0.00038 0.00038 2.85225 R10 2.68472 -0.00028 0.00000 -0.00122 -0.00122 2.68350 R11 2.05470 0.00001 0.00000 0.00016 0.00016 2.05486 R12 2.83657 0.00007 0.00000 -0.00002 -0.00002 2.83655 R13 2.24805 0.00018 0.00000 0.00058 0.00058 2.24863 R14 2.06141 0.00000 0.00000 -0.00002 -0.00002 2.06139 R15 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R16 2.06823 0.00002 0.00000 0.00000 0.00000 2.06823 R17 2.62288 -0.00029 0.00000 -0.00089 -0.00089 2.62199 R18 1.81907 0.00006 0.00000 0.00003 0.00003 1.81910 R19 2.69241 0.00013 0.00000 0.00143 0.00143 2.69384 A1 1.89811 0.00001 0.00000 0.00022 0.00022 1.89833 A2 1.89881 0.00000 0.00000 -0.00008 -0.00008 1.89873 A3 1.91280 -0.00001 0.00000 0.00020 0.00020 1.91300 A4 1.89740 0.00000 0.00000 -0.00008 -0.00008 1.89732 A5 1.92798 0.00000 0.00000 -0.00026 -0.00026 1.92772 A6 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A7 1.94466 0.00007 0.00000 0.00013 0.00013 1.94479 A8 1.96935 -0.00023 0.00000 -0.00009 -0.00009 1.96926 A9 1.87733 -0.00016 0.00000 -0.00003 -0.00003 1.87730 A10 1.88718 0.00003 0.00000 0.00079 0.00079 1.88797 A11 1.90216 -0.00004 0.00000 0.00006 0.00006 1.90222 A12 1.88131 0.00035 0.00000 -0.00091 -0.00091 1.88040 A13 1.88426 -0.00012 0.00000 -0.00045 -0.00045 1.88381 A14 1.97059 0.00046 0.00000 -0.00027 -0.00027 1.97033 A15 1.81250 -0.00017 0.00000 0.00050 0.00050 1.81301 A16 1.91928 -0.00009 0.00000 0.00017 0.00017 1.91944 A17 1.90716 0.00005 0.00000 0.00015 0.00015 1.90731 A18 1.96558 -0.00014 0.00000 -0.00011 -0.00011 1.96547 A19 1.96194 -0.00002 0.00000 -0.00063 -0.00063 1.96131 A20 2.05237 0.00001 0.00000 0.00090 0.00090 2.05326 A21 2.01767 0.00000 0.00000 -0.00011 -0.00011 2.01755 A22 1.93879 -0.00001 0.00000 0.00008 0.00008 1.93887 A23 1.94706 0.00000 0.00000 -0.00002 -0.00002 1.94703 A24 1.91771 0.00005 0.00000 0.00006 0.00006 1.91777 A25 1.89115 -0.00001 0.00000 -0.00007 -0.00007 1.89108 A26 1.88129 -0.00001 0.00000 -0.00002 -0.00002 1.88127 A27 1.88581 -0.00003 0.00000 -0.00003 -0.00003 1.88578 A28 1.88679 0.00031 0.00000 0.00027 0.00027 1.88705 A29 1.74291 -0.00005 0.00000 0.00049 0.00049 1.74340 A30 1.88259 -0.00021 0.00000 -0.00148 -0.00148 1.88111 A31 1.76843 0.00007 0.00000 -0.00061 -0.00061 1.76782 D1 -1.12980 -0.00002 0.00000 0.00200 0.00200 -1.12780 D2 0.99705 -0.00009 0.00000 0.00306 0.00306 1.00011 D3 3.06967 0.00010 0.00000 0.00186 0.00186 3.07153 D4 0.96126 -0.00001 0.00000 0.00223 0.00223 0.96350 D5 3.08811 -0.00009 0.00000 0.00330 0.00330 3.09141 D6 -1.12246 0.00010 0.00000 0.00210 0.00210 -1.12036 D7 3.06133 -0.00001 0.00000 0.00197 0.00197 3.06330 D8 -1.09501 -0.00009 0.00000 0.00304 0.00304 -1.09198 D9 0.97760 0.00010 0.00000 0.00184 0.00184 0.97944 D10 0.69194 -0.00006 0.00000 0.01068 0.01068 0.70262 D11 2.81740 0.00004 0.00000 0.01041 0.01041 2.82781 D12 -1.33141 0.00002 0.00000 0.01046 0.01046 -1.32096 D13 2.85088 -0.00010 0.00000 0.01136 0.01136 2.86224 D14 -1.30684 0.00000 0.00000 0.01109 0.01109 -1.29575 D15 0.82753 -0.00002 0.00000 0.01114 0.01114 0.83867 D16 -1.37836 0.00005 0.00000 0.01137 0.01137 -1.36699 D17 0.74711 0.00015 0.00000 0.01109 0.01109 0.75820 D18 2.88147 0.00013 0.00000 0.01114 0.01114 2.89262 D19 2.92979 -0.00008 0.00000 -0.00108 -0.00108 2.92872 D20 0.81915 -0.00005 0.00000 -0.00125 -0.00125 0.81790 D21 -1.22509 -0.00025 0.00000 -0.00172 -0.00172 -1.22681 D22 1.73019 -0.00002 0.00000 -0.01615 -0.01615 1.71403 D23 -2.14473 -0.00004 0.00000 -0.01605 -0.01605 -2.16078 D24 -2.44739 0.00007 0.00000 -0.01679 -0.01679 -2.46418 D25 -0.03912 0.00005 0.00000 -0.01668 -0.01668 -0.05580 D26 -0.31587 -0.00003 0.00000 -0.01654 -0.01654 -0.33241 D27 2.09240 -0.00005 0.00000 -0.01644 -0.01644 2.07596 D28 3.03908 -0.00019 0.00000 0.00400 0.00400 3.04308 D29 1.03193 0.00002 0.00000 0.00420 0.00420 1.03613 D30 -1.10642 0.00019 0.00000 0.00395 0.00395 -1.10247 D31 0.92641 0.00003 0.00000 0.00090 0.00090 0.92731 D32 3.03845 0.00001 0.00000 0.00085 0.00085 3.03931 D33 -1.15371 0.00001 0.00000 0.00084 0.00084 -1.15287 D34 -2.97139 0.00000 0.00000 0.00082 0.00082 -2.97058 D35 -0.85935 -0.00001 0.00000 0.00077 0.00077 -0.85858 D36 1.23167 -0.00001 0.00000 0.00075 0.00075 1.23243 D37 0.96937 0.00005 0.00000 -0.00176 -0.00176 0.96761 D38 -1.89376 -0.00011 0.00000 -0.02138 -0.02138 -1.91514 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.035629 0.001800 NO RMS Displacement 0.011636 0.001200 NO Predicted change in Energy=-2.949562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604054 -1.819139 0.599370 2 1 0 0.978214 -2.680148 0.371609 3 1 0 2.632790 -2.054053 0.333718 4 1 0 1.555546 -1.623358 1.670791 5 6 0 1.118413 -0.618928 -0.179889 6 1 0 1.234170 -0.768299 -1.256461 7 6 0 -0.369956 -0.277668 0.104569 8 1 0 -0.547700 -0.411373 1.177725 9 6 0 -0.739692 1.126224 -0.308348 10 1 0 -1.224493 1.157426 -1.281180 11 1 0 0.475468 1.602791 -0.588472 12 6 0 -1.326848 2.028105 0.738061 13 1 0 -0.689551 2.070248 1.622372 14 1 0 -1.460611 3.041330 0.363432 15 1 0 -2.305573 1.649598 1.048984 16 8 0 1.897631 0.490360 0.216598 17 8 0 1.659696 1.525883 -0.675719 18 1 0 -2.636156 -1.897580 0.224145 19 8 0 -1.089988 -1.266494 -0.616753 20 8 0 -2.472626 -1.111191 -0.306425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088525 0.000000 3 H 1.088141 1.769477 0.000000 4 H 1.090242 1.771437 1.770230 0.000000 5 C 1.511158 2.138325 2.148654 2.150577 0.000000 6 H 2.164530 2.524142 2.477493 3.066466 1.093032 7 C 2.552975 2.767812 3.496360 2.823383 1.553260 8 H 2.635593 2.850541 3.677807 2.477028 2.159196 9 C 3.871984 4.231077 4.679748 4.092103 2.552374 10 H 4.516314 4.723411 5.272582 4.916860 3.139663 11 H 3.793980 4.417927 4.344765 4.083978 2.348692 12 C 4.838462 5.255022 5.701425 4.744615 3.718699 13 H 4.629740 5.187688 5.450544 4.322676 3.707903 14 H 5.750826 6.219586 6.536034 5.706637 4.510438 15 H 5.245900 5.476203 6.214182 5.099718 4.287192 16 O 2.359341 3.304766 2.651078 2.588340 1.412411 17 O 3.580240 4.387711 3.844713 3.928699 2.266947 18 H 4.257503 3.701059 5.272407 4.442786 3.986851 19 O 3.007031 2.693091 3.922081 3.515546 2.342483 20 O 4.235679 3.850930 5.231065 4.516400 3.626830 6 7 8 9 10 6 H 0.000000 7 C 2.160172 0.000000 8 H 3.037716 1.095963 0.000000 9 C 2.895559 1.509343 2.146970 0.000000 10 H 3.123147 2.170260 2.994227 1.087385 0.000000 11 H 2.577578 2.175126 2.867609 1.334991 1.888931 12 C 4.284485 2.575567 2.598351 1.501038 2.201339 13 H 4.477245 2.813996 2.525128 2.149739 3.090310 14 H 4.939552 3.503182 3.663009 2.153752 2.511891 15 H 4.867348 2.890135 2.711879 2.137347 2.615460 16 O 2.048001 2.396741 2.777865 2.763217 3.526468 17 O 2.404496 2.825090 3.472868 2.460031 2.969998 18 H 4.294985 2.788203 2.734917 3.608810 3.686714 19 O 2.461531 1.420046 2.060452 2.437810 2.516932 20 O 3.841937 2.298891 2.529385 2.830033 2.766696 11 12 13 14 15 11 H 0.000000 12 C 2.277921 0.000000 13 H 2.542364 1.090839 0.000000 14 H 2.593052 1.088515 1.767050 0.000000 15 H 3.227637 1.094460 1.765572 1.766596 0.000000 16 O 1.976914 3.610243 3.341520 4.219810 4.438876 17 O 1.189925 3.342222 3.331143 3.621150 4.325883 18 H 4.753436 4.170060 4.635511 5.078793 3.656790 19 O 3.268678 3.570155 4.038301 4.433450 3.571543 20 O 4.017028 3.501277 4.125672 4.326236 3.080096 16 17 18 19 20 16 O 0.000000 17 O 1.387498 0.000000 18 H 5.124211 5.566345 0.000000 19 O 3.564671 3.919389 1.869763 0.000000 20 O 4.683767 4.915956 0.962629 1.425521 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.529987 -1.887081 0.610211 2 1 0 0.855551 -2.718294 0.412456 3 1 0 2.538166 -2.178175 0.322304 4 1 0 1.519605 -1.673126 1.679202 5 6 0 1.085511 -0.675379 -0.175803 6 1 0 1.165249 -0.846501 -1.252408 7 6 0 -0.375668 -0.254327 0.140877 8 1 0 -0.531729 -0.362763 1.220239 9 6 0 -0.684488 1.160307 -0.285218 10 1 0 -1.192453 1.201728 -1.245771 11 1 0 0.545492 1.569946 -0.603881 12 6 0 -1.197509 2.106506 0.761028 13 1 0 -0.535902 2.129216 1.628028 14 1 0 -1.289535 3.119544 0.373535 15 1 0 -2.185660 1.783169 1.102866 16 8 0 1.930089 0.398442 0.182668 17 8 0 1.721601 1.431349 -0.719987 18 1 0 -2.717136 -1.754391 0.344373 19 8 0 -1.163577 -1.215723 -0.545742 20 8 0 -2.527944 -0.985381 -0.202878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8709802 1.3775391 0.9054278 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6217920998 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.6101713348 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000602 0.001146 -0.005233 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.818692712 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000005372 0.000005877 0.000007667 2 1 0.000000204 -0.000001205 0.000001863 3 1 0.000000364 -0.000002727 -0.000004520 4 1 0.000006674 0.000002861 0.000000531 5 6 -0.000021414 -0.000016125 -0.000011118 6 1 0.000005353 -0.000006637 -0.000000716 7 6 0.000060946 0.000085050 0.000078336 8 1 -0.000010200 -0.000009724 -0.000000624 9 6 0.000145568 -0.000003261 -0.000035248 10 1 0.000010424 0.000010265 0.000002434 11 1 -0.000096707 -0.000028250 0.000014746 12 6 0.000019533 0.000000715 0.000003102 13 1 -0.000001903 -0.000002301 0.000001587 14 1 -0.000005881 0.000001573 -0.000001956 15 1 -0.000001247 0.000003333 0.000000557 16 8 0.000011180 -0.000070772 0.000061204 17 8 -0.000069796 0.000092599 -0.000056980 18 1 0.000026921 0.000009500 -0.000011288 19 8 -0.000172435 -0.000040516 -0.000024556 20 8 0.000087044 -0.000030253 -0.000025020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172435 RMS 0.000044629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293263 RMS 0.000079049 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19855 0.00070 0.00201 0.00256 0.00708 Eigenvalues --- 0.00849 0.01047 0.02391 0.03184 0.03667 Eigenvalues --- 0.04220 0.04387 0.04461 0.05530 0.05589 Eigenvalues --- 0.05650 0.06185 0.06884 0.06992 0.09748 Eigenvalues --- 0.11120 0.11840 0.12283 0.13168 0.13862 Eigenvalues --- 0.14547 0.14696 0.15901 0.17360 0.17663 Eigenvalues --- 0.18932 0.21093 0.23278 0.24441 0.25078 Eigenvalues --- 0.26811 0.28460 0.29237 0.30229 0.31241 Eigenvalues --- 0.31891 0.32727 0.32908 0.33093 0.33206 Eigenvalues --- 0.33428 0.33532 0.33749 0.33936 0.39122 Eigenvalues --- 0.48205 0.48779 0.65029 1.33206 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.94005 -0.15662 -0.09924 -0.08838 0.08064 A28 D25 A8 D31 A18 1 -0.07283 -0.06550 0.05889 0.05580 0.05509 RFO step: Lambda0=2.662466419D-07 Lambda=-9.88806468D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467062 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 0.00000 0.00000 0.00004 0.00004 2.05705 R2 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R3 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R4 2.85567 0.00001 0.00000 0.00002 0.00002 2.85570 R5 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R6 2.93524 -0.00015 0.00000 0.00004 0.00004 2.93528 R7 2.66907 -0.00009 0.00000 -0.00002 -0.00002 2.66905 R8 2.07107 0.00000 0.00000 -0.00001 -0.00001 2.07106 R9 2.85225 -0.00002 0.00000 -0.00010 -0.00010 2.85215 R10 2.68350 0.00010 0.00000 0.00040 0.00040 2.68389 R11 2.05486 -0.00001 0.00000 -0.00007 -0.00007 2.05479 R12 2.83655 0.00000 0.00000 0.00001 0.00001 2.83656 R13 2.24863 0.00009 0.00000 -0.00079 -0.00079 2.24784 R14 2.06139 0.00000 0.00000 0.00001 0.00001 2.06140 R15 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R16 2.06823 0.00000 0.00000 0.00002 0.00002 2.06825 R17 2.62199 0.00010 0.00000 0.00043 0.00043 2.62242 R18 1.81910 -0.00002 0.00000 -0.00004 -0.00004 1.81907 R19 2.69384 -0.00012 0.00000 -0.00054 -0.00054 2.69330 A1 1.89833 0.00000 0.00000 -0.00007 -0.00007 1.89826 A2 1.89873 0.00000 0.00000 0.00004 0.00004 1.89877 A3 1.91300 0.00000 0.00000 -0.00005 -0.00005 1.91294 A4 1.89732 0.00000 0.00000 0.00002 0.00002 1.89734 A5 1.92772 0.00000 0.00000 0.00013 0.00013 1.92785 A6 1.92820 0.00000 0.00000 -0.00006 -0.00006 1.92814 A7 1.94479 -0.00005 0.00000 -0.00003 -0.00003 1.94476 A8 1.96926 0.00019 0.00000 -0.00003 -0.00003 1.96923 A9 1.87730 0.00011 0.00000 -0.00011 -0.00011 1.87719 A10 1.88797 -0.00003 0.00000 -0.00021 -0.00021 1.88776 A11 1.90222 0.00004 0.00000 0.00002 0.00002 1.90225 A12 1.88040 -0.00027 0.00000 0.00037 0.00037 1.88077 A13 1.88381 0.00008 0.00000 0.00026 0.00026 1.88407 A14 1.97033 -0.00029 0.00000 0.00024 0.00024 1.97057 A15 1.81301 0.00010 0.00000 -0.00023 -0.00023 1.81278 A16 1.91944 0.00007 0.00000 0.00003 0.00003 1.91947 A17 1.90731 -0.00004 0.00000 -0.00019 -0.00019 1.90712 A18 1.96547 0.00009 0.00000 -0.00011 -0.00011 1.96537 A19 1.96131 0.00001 0.00000 0.00035 0.00035 1.96166 A20 2.05326 0.00001 0.00000 -0.00022 -0.00022 2.05305 A21 2.01755 0.00000 0.00000 0.00019 0.00019 2.01774 A22 1.93887 0.00000 0.00000 -0.00004 -0.00004 1.93883 A23 1.94703 0.00000 0.00000 0.00000 0.00000 1.94704 A24 1.91777 0.00000 0.00000 0.00010 0.00010 1.91787 A25 1.89108 0.00000 0.00000 0.00002 0.00002 1.89110 A26 1.88127 0.00000 0.00000 -0.00002 -0.00002 1.88125 A27 1.88578 0.00000 0.00000 -0.00007 -0.00007 1.88571 A28 1.88705 -0.00028 0.00000 -0.00007 -0.00007 1.88698 A29 1.74340 -0.00007 0.00000 -0.00028 -0.00028 1.74312 A30 1.88111 0.00005 0.00000 0.00023 0.00023 1.88134 A31 1.76782 -0.00004 0.00000 0.00003 0.00003 1.76785 D1 -1.12780 0.00001 0.00000 -0.00184 -0.00184 -1.12964 D2 1.00011 0.00007 0.00000 -0.00216 -0.00216 0.99795 D3 3.07153 -0.00008 0.00000 -0.00179 -0.00179 3.06974 D4 0.96350 0.00001 0.00000 -0.00188 -0.00188 0.96161 D5 3.09141 0.00007 0.00000 -0.00220 -0.00220 3.08921 D6 -1.12036 -0.00008 0.00000 -0.00183 -0.00183 -1.12219 D7 3.06330 0.00001 0.00000 -0.00182 -0.00182 3.06148 D8 -1.09198 0.00007 0.00000 -0.00214 -0.00214 -1.09411 D9 0.97944 -0.00008 0.00000 -0.00176 -0.00176 0.97768 D10 0.70262 0.00002 0.00000 -0.00442 -0.00442 0.69819 D11 2.82781 -0.00002 0.00000 -0.00405 -0.00405 2.82375 D12 -1.32096 -0.00001 0.00000 -0.00420 -0.00420 -1.32516 D13 2.86224 0.00006 0.00000 -0.00463 -0.00463 2.85761 D14 -1.29575 0.00002 0.00000 -0.00426 -0.00426 -1.30002 D15 0.83867 0.00003 0.00000 -0.00441 -0.00441 0.83425 D16 -1.36699 -0.00005 0.00000 -0.00452 -0.00452 -1.37151 D17 0.75820 -0.00009 0.00000 -0.00415 -0.00415 0.75405 D18 2.89262 -0.00008 0.00000 -0.00430 -0.00430 2.88832 D19 2.92872 0.00008 0.00000 0.00051 0.00051 2.92922 D20 0.81790 0.00005 0.00000 0.00059 0.00059 0.81849 D21 -1.22681 0.00021 0.00000 0.00062 0.00062 -1.22619 D22 1.71403 0.00001 0.00000 0.00571 0.00571 1.71975 D23 -2.16078 0.00002 0.00000 0.00620 0.00620 -2.15457 D24 -2.46418 -0.00004 0.00000 0.00622 0.00622 -2.45796 D25 -0.05580 -0.00002 0.00000 0.00671 0.00671 -0.04909 D26 -0.33241 0.00002 0.00000 0.00591 0.00591 -0.32650 D27 2.07596 0.00003 0.00000 0.00641 0.00641 2.08237 D28 3.04308 0.00012 0.00000 -0.00184 -0.00184 3.04124 D29 1.03613 -0.00001 0.00000 -0.00194 -0.00194 1.03419 D30 -1.10247 -0.00013 0.00000 -0.00176 -0.00176 -1.10423 D31 0.92731 -0.00001 0.00000 -0.00009 -0.00009 0.92722 D32 3.03931 -0.00001 0.00000 -0.00008 -0.00008 3.03923 D33 -1.15287 -0.00001 0.00000 -0.00010 -0.00010 -1.15297 D34 -2.97058 0.00001 0.00000 0.00048 0.00048 -2.97010 D35 -0.85858 0.00001 0.00000 0.00049 0.00049 -0.85809 D36 1.23243 0.00000 0.00000 0.00047 0.00047 1.23290 D37 0.96761 -0.00004 0.00000 0.00077 0.00077 0.96838 D38 -1.91514 0.00000 0.00000 0.00244 0.00244 -1.91270 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.014339 0.001800 NO RMS Displacement 0.004670 0.001200 NO Predicted change in Energy=-3.612794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603574 -1.816868 0.602686 2 1 0 0.977380 -2.678419 0.377869 3 1 0 2.632049 -2.052841 0.336969 4 1 0 1.555887 -1.617928 1.673562 5 6 0 1.117502 -0.618832 -0.179669 6 1 0 1.234121 -0.770615 -1.255810 7 6 0 -0.371483 -0.278413 0.102689 8 1 0 -0.551489 -0.414270 1.175192 9 6 0 -0.741150 1.125980 -0.308385 10 1 0 -1.229422 1.158444 -1.279395 11 1 0 0.473207 1.601928 -0.592108 12 6 0 -1.322933 2.028094 0.740827 13 1 0 -0.681963 2.069006 1.622543 14 1 0 -1.456972 3.041661 0.367218 15 1 0 -2.300878 1.650730 1.055612 16 8 0 1.895685 0.491875 0.214830 17 8 0 1.657018 1.525551 -0.679782 18 1 0 -2.634897 -1.900965 0.217694 19 8 0 -1.089799 -1.266344 -0.621977 20 8 0 -2.472650 -1.114038 -0.312437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088545 0.000000 3 H 1.088140 1.769449 0.000000 4 H 1.090242 1.771478 1.770241 0.000000 5 C 1.511170 2.138312 2.148754 2.150544 0.000000 6 H 2.164520 2.524784 2.476943 3.066381 1.093031 7 C 2.552976 2.766800 3.496381 2.824305 1.553282 8 H 2.634263 2.845968 3.677287 2.477539 2.159404 9 C 3.871451 4.230572 4.679728 4.090663 2.552553 10 H 4.518913 4.726311 5.275977 4.917941 3.142636 11 H 3.793867 4.417738 4.345240 4.083250 2.348829 12 C 4.833969 5.251138 5.697281 4.738257 3.716081 13 H 4.622100 5.180799 5.442885 4.313243 3.702772 14 H 5.746972 6.216550 6.532607 5.700493 4.508460 15 H 5.241577 5.472463 6.210206 5.093195 4.285109 16 O 2.359249 3.304637 2.651928 2.587398 1.412398 17 O 3.580411 4.387926 3.845693 3.928093 2.267062 18 H 4.256751 3.698464 5.270485 4.445485 3.985256 19 O 3.009507 2.695714 3.923047 3.520336 2.342453 20 O 4.236392 3.850522 5.230777 4.519647 3.626575 6 7 8 9 10 6 H 0.000000 7 C 2.160033 0.000000 8 H 3.037294 1.095957 0.000000 9 C 2.897651 1.509290 2.146938 0.000000 10 H 3.129036 2.170432 2.992995 1.087347 0.000000 11 H 2.578459 2.175299 2.870262 1.334799 1.888911 12 C 4.284607 2.575355 2.597873 1.501042 2.201438 13 H 4.474343 2.813669 2.526620 2.149718 3.090321 14 H 4.940612 3.503021 3.662810 2.153758 2.511896 15 H 4.868450 2.890022 2.709038 2.137429 2.615841 16 O 2.048006 2.397075 2.780657 2.762018 3.527509 17 O 2.404793 2.825130 3.475821 2.459431 2.970831 18 H 4.291644 2.787283 2.732701 3.609077 3.684647 19 O 2.459287 1.420256 2.060491 2.437850 2.516206 20 O 3.840317 2.299022 2.528552 2.831217 2.764923 11 12 13 14 15 11 H 0.000000 12 C 2.276939 0.000000 13 H 2.541114 1.090844 0.000000 14 H 2.592051 1.088516 1.767070 0.000000 15 H 3.226904 1.094473 1.765575 1.766565 0.000000 16 O 1.976566 3.605017 3.333657 4.214848 4.434074 17 O 1.189508 3.339279 3.326691 3.618250 4.323448 18 H 4.752510 4.175216 4.642007 5.083249 3.664453 19 O 3.266629 3.572802 4.040887 4.435339 3.576359 20 O 4.016560 3.507735 4.133096 4.331670 3.089500 16 17 18 19 20 16 O 0.000000 17 O 1.387724 0.000000 18 H 5.123658 5.564801 0.000000 19 O 3.564365 3.917017 1.869524 0.000000 20 O 4.683942 4.914928 0.962610 1.425233 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.522901 -1.890792 0.614226 2 1 0 0.844409 -2.719731 0.420738 3 1 0 2.529179 -2.187390 0.325288 4 1 0 1.515654 -1.673030 1.682474 5 6 0 1.082027 -0.679898 -0.175077 6 1 0 1.160522 -0.854477 -1.251217 7 6 0 -0.377699 -0.253283 0.140970 8 1 0 -0.535355 -0.362417 1.220024 9 6 0 -0.680857 1.162910 -0.283821 10 1 0 -1.193107 1.207371 -1.241916 11 1 0 0.549545 1.566492 -0.607737 12 6 0 -1.183181 2.111910 0.765082 13 1 0 -0.516946 2.130877 1.628628 14 1 0 -1.271583 3.125460 0.378083 15 1 0 -2.171351 1.794144 1.112093 16 8 0 1.930566 0.391991 0.179754 17 8 0 1.724520 1.423374 -0.725549 18 1 0 -2.722770 -1.746120 0.343533 19 8 0 -1.168815 -1.211003 -0.547532 20 8 0 -2.532189 -0.977645 -0.203957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8698295 1.3774352 0.9061084 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6305722504 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.6189510531 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000233 -0.000427 0.001993 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.818692716 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000000065 -0.000000308 -0.000000625 2 1 0.000000999 0.000001137 0.000000488 3 1 0.000000984 0.000001654 -0.000001526 4 1 0.000001005 0.000000412 -0.000000904 5 6 0.000006668 0.000002402 0.000001562 6 1 -0.000001474 0.000000499 -0.000000252 7 6 -0.000010579 -0.000006036 -0.000019552 8 1 -0.000001313 -0.000002911 0.000004178 9 6 0.000015567 0.000005648 -0.000003723 10 1 -0.000001358 -0.000000712 0.000001469 11 1 -0.000005959 -0.000005123 0.000000753 12 6 0.000002022 0.000001161 0.000001026 13 1 -0.000001264 -0.000000551 0.000000172 14 1 -0.000002437 -0.000001283 0.000000783 15 1 -0.000001398 -0.000000512 0.000001605 16 8 -0.000001688 -0.000001879 0.000000226 17 8 -0.000012339 0.000001082 0.000001166 18 1 -0.000003670 -0.000006757 -0.000000817 19 8 0.000037629 0.000003340 0.000003783 20 8 -0.000021460 0.000008736 0.000010186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037629 RMS 0.000007421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039467 RMS 0.000009081 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19902 0.00057 0.00197 0.00253 0.00689 Eigenvalues --- 0.00854 0.01048 0.02394 0.03185 0.03667 Eigenvalues --- 0.04225 0.04388 0.04462 0.05529 0.05589 Eigenvalues --- 0.05650 0.06186 0.06884 0.06993 0.09749 Eigenvalues --- 0.11120 0.11840 0.12283 0.13168 0.13861 Eigenvalues --- 0.14547 0.14695 0.15900 0.17358 0.17663 Eigenvalues --- 0.18932 0.21098 0.23297 0.24439 0.25080 Eigenvalues --- 0.26809 0.28464 0.29239 0.30227 0.31251 Eigenvalues --- 0.31892 0.32730 0.32909 0.33093 0.33209 Eigenvalues --- 0.33428 0.33532 0.33751 0.33939 0.39129 Eigenvalues --- 0.48207 0.48777 0.65027 1.33216 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.94013 -0.15701 -0.09910 -0.08813 0.08031 A28 D25 A8 D31 A18 1 -0.07269 -0.06373 0.05864 0.05678 0.05499 RFO step: Lambda0=2.499321458D-09 Lambda=-2.81168153D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085190 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R2 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R3 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R4 2.85570 0.00000 0.00000 0.00000 0.00000 2.85569 R5 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R6 2.93528 -0.00001 0.00000 0.00005 0.00005 2.93533 R7 2.66905 -0.00002 0.00000 -0.00003 -0.00003 2.66901 R8 2.07106 0.00000 0.00000 0.00001 0.00001 2.07107 R9 2.85215 0.00000 0.00000 0.00002 0.00002 2.85217 R10 2.68389 -0.00002 0.00000 -0.00010 -0.00010 2.68380 R11 2.05479 0.00000 0.00000 -0.00001 -0.00001 2.05478 R12 2.83656 0.00000 0.00000 0.00001 0.00001 2.83656 R13 2.24784 0.00000 0.00000 -0.00010 -0.00010 2.24774 R14 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05699 R16 2.06825 0.00000 0.00000 0.00000 0.00000 2.06826 R17 2.62242 0.00000 0.00000 0.00000 0.00000 2.62242 R18 1.81907 0.00000 0.00000 0.00000 0.00000 1.81907 R19 2.69330 0.00003 0.00000 0.00015 0.00015 2.69345 A1 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A2 1.89877 0.00000 0.00000 -0.00001 -0.00001 1.89876 A3 1.91294 0.00000 0.00000 -0.00001 -0.00001 1.91294 A4 1.89734 0.00000 0.00000 0.00001 0.00001 1.89734 A5 1.92785 0.00000 0.00000 0.00001 0.00001 1.92786 A6 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A7 1.94476 -0.00001 0.00000 0.00000 0.00000 1.94476 A8 1.96923 0.00002 0.00000 -0.00002 -0.00002 1.96921 A9 1.87719 0.00001 0.00000 0.00002 0.00002 1.87721 A10 1.88776 0.00000 0.00000 -0.00005 -0.00005 1.88771 A11 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A12 1.88077 -0.00003 0.00000 0.00005 0.00005 1.88082 A13 1.88407 0.00001 0.00000 0.00000 0.00000 1.88406 A14 1.97057 -0.00003 0.00000 0.00004 0.00004 1.97061 A15 1.81278 0.00001 0.00000 -0.00002 -0.00002 1.81276 A16 1.91947 0.00001 0.00000 -0.00003 -0.00003 1.91944 A17 1.90712 -0.00001 0.00000 -0.00001 -0.00001 1.90711 A18 1.96537 0.00001 0.00000 0.00003 0.00003 1.96539 A19 1.96166 0.00000 0.00000 0.00003 0.00003 1.96170 A20 2.05305 0.00000 0.00000 -0.00006 -0.00006 2.05299 A21 2.01774 0.00000 0.00000 0.00002 0.00002 2.01776 A22 1.93883 0.00000 0.00000 -0.00001 -0.00001 1.93882 A23 1.94704 0.00000 0.00000 0.00001 0.00001 1.94704 A24 1.91787 0.00000 0.00000 0.00001 0.00001 1.91787 A25 1.89110 0.00000 0.00000 0.00001 0.00001 1.89111 A26 1.88125 0.00000 0.00000 -0.00001 -0.00001 1.88124 A27 1.88571 0.00000 0.00000 0.00000 0.00000 1.88571 A28 1.88698 -0.00004 0.00000 -0.00003 -0.00003 1.88695 A29 1.74312 -0.00001 0.00000 -0.00002 -0.00002 1.74310 A30 1.88134 -0.00001 0.00000 -0.00008 -0.00008 1.88126 A31 1.76785 0.00000 0.00000 -0.00006 -0.00006 1.76780 D1 -1.12964 0.00000 0.00000 -0.00016 -0.00016 -1.12980 D2 0.99795 0.00001 0.00000 -0.00024 -0.00024 0.99771 D3 3.06974 -0.00001 0.00000 -0.00017 -0.00017 3.06957 D4 0.96161 0.00000 0.00000 -0.00016 -0.00016 0.96146 D5 3.08921 0.00001 0.00000 -0.00024 -0.00024 3.08897 D6 -1.12219 -0.00001 0.00000 -0.00017 -0.00017 -1.12236 D7 3.06148 0.00000 0.00000 -0.00014 -0.00014 3.06134 D8 -1.09411 0.00001 0.00000 -0.00022 -0.00022 -1.09433 D9 0.97768 -0.00001 0.00000 -0.00016 -0.00016 0.97752 D10 0.69819 0.00000 0.00000 -0.00059 -0.00059 0.69760 D11 2.82375 0.00000 0.00000 -0.00061 -0.00061 2.82314 D12 -1.32516 0.00000 0.00000 -0.00057 -0.00057 -1.32573 D13 2.85761 0.00001 0.00000 -0.00064 -0.00064 2.85697 D14 -1.30002 0.00000 0.00000 -0.00066 -0.00066 -1.30068 D15 0.83425 0.00000 0.00000 -0.00062 -0.00062 0.83364 D16 -1.37151 -0.00001 0.00000 -0.00064 -0.00064 -1.37215 D17 0.75405 -0.00001 0.00000 -0.00066 -0.00066 0.75339 D18 2.88832 -0.00001 0.00000 -0.00061 -0.00061 2.88771 D19 2.92922 0.00001 0.00000 0.00003 0.00003 2.92925 D20 0.81849 0.00000 0.00000 0.00002 0.00002 0.81851 D21 -1.22619 0.00002 0.00000 0.00005 0.00005 -1.22614 D22 1.71975 0.00000 0.00000 0.00107 0.00107 1.72081 D23 -2.15457 0.00000 0.00000 0.00107 0.00107 -2.15350 D24 -2.45796 0.00000 0.00000 0.00106 0.00106 -2.45690 D25 -0.04909 0.00000 0.00000 0.00106 0.00106 -0.04803 D26 -0.32650 0.00000 0.00000 0.00104 0.00104 -0.32546 D27 2.08237 0.00000 0.00000 0.00104 0.00104 2.08341 D28 3.04124 0.00001 0.00000 -0.00020 -0.00020 3.04104 D29 1.03419 0.00000 0.00000 -0.00018 -0.00018 1.03401 D30 -1.10423 -0.00001 0.00000 -0.00015 -0.00015 -1.10438 D31 0.92722 0.00000 0.00000 0.00010 0.00010 0.92732 D32 3.03923 0.00000 0.00000 0.00011 0.00011 3.03933 D33 -1.15297 0.00000 0.00000 0.00011 0.00011 -1.15286 D34 -2.97010 0.00000 0.00000 0.00011 0.00011 -2.96999 D35 -0.85809 0.00000 0.00000 0.00011 0.00011 -0.85798 D36 1.23290 0.00000 0.00000 0.00012 0.00012 1.23301 D37 0.96838 -0.00001 0.00000 0.00011 0.00011 0.96850 D38 -1.91270 -0.00001 0.00000 -0.00125 -0.00125 -1.91395 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003526 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-1.280875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603527 -1.816477 0.603253 2 1 0 0.977343 -2.678141 0.378835 3 1 0 2.631998 -2.052545 0.337605 4 1 0 1.555863 -1.617071 1.674043 5 6 0 1.117388 -0.618799 -0.179605 6 1 0 1.234114 -0.770985 -1.255677 7 6 0 -0.371716 -0.278523 0.102438 8 1 0 -0.551993 -0.414620 1.174870 9 6 0 -0.741406 1.125947 -0.308394 10 1 0 -1.230389 1.158528 -1.279038 11 1 0 0.472833 1.601722 -0.592829 12 6 0 -1.322228 2.028133 0.741294 13 1 0 -0.680526 2.068967 1.622482 14 1 0 -1.456463 3.041713 0.367797 15 1 0 -2.299957 1.650881 1.056894 16 8 0 1.895378 0.492153 0.214521 17 8 0 1.656595 1.525435 -0.680519 18 1 0 -2.635131 -1.901979 0.215829 19 8 0 -1.089738 -1.266335 -0.622582 20 8 0 -2.472705 -1.114270 -0.313087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.088140 1.769450 0.000000 4 H 1.090241 1.771473 1.770246 0.000000 5 C 1.511168 2.138307 2.148761 2.150539 0.000000 6 H 2.164518 2.524837 2.476897 3.066372 1.093031 7 C 2.552979 2.766681 3.496391 2.824396 1.553308 8 H 2.634049 2.845359 3.677174 2.477523 2.159426 9 C 3.871392 4.230540 4.679742 4.090434 2.552615 10 H 4.519375 4.726801 5.276604 4.918113 3.143199 11 H 3.793833 4.417679 4.345269 4.083172 2.348812 12 C 4.833231 5.250563 5.696560 4.737187 3.715646 13 H 4.620867 5.179790 5.441561 4.311725 3.701905 14 H 5.746389 6.216129 6.532066 5.699531 4.508182 15 H 5.240758 5.471827 6.209421 5.091928 4.284696 16 O 2.359251 3.304626 2.652027 2.587335 1.412381 17 O 3.580400 4.387900 3.845767 3.928034 2.267025 18 H 4.257186 3.698509 5.270688 4.446571 3.985513 19 O 3.009817 2.696082 3.923187 3.520895 2.342420 20 O 4.236560 3.850621 5.230846 4.520051 3.626579 6 7 8 9 10 6 H 0.000000 7 C 2.160019 0.000000 8 H 3.037224 1.095962 0.000000 9 C 2.897995 1.509301 2.146928 0.000000 10 H 3.130070 2.170463 2.992771 1.087343 0.000000 11 H 2.578499 2.175311 2.870656 1.334782 1.888986 12 C 4.284604 2.575319 2.597748 1.501045 2.201451 13 H 4.473810 2.813647 2.526873 2.149716 3.090318 14 H 4.940803 3.503007 3.662741 2.153764 2.511884 15 H 4.868580 2.889930 2.708429 2.137439 2.615906 16 O 2.047992 2.397127 2.781031 2.761841 3.527775 17 O 2.404755 2.825125 3.476226 2.459366 2.971115 18 H 4.291332 2.787744 2.733397 3.609618 3.684376 19 O 2.458956 1.420205 2.060442 2.437840 2.516084 20 O 3.840160 2.298976 2.528371 2.831252 2.764420 11 12 13 14 15 11 H 0.000000 12 C 2.276830 0.000000 13 H 2.540897 1.090844 0.000000 14 H 2.592018 1.088514 1.767072 0.000000 15 H 3.226820 1.094475 1.765571 1.766565 0.000000 16 O 1.976510 3.604124 3.332263 4.214093 4.433179 17 O 1.189454 3.338808 3.325865 3.617899 4.323036 18 H 4.752819 4.176794 4.644089 5.084530 3.666407 19 O 3.266231 3.573196 4.041288 4.435608 3.577068 20 O 4.016349 3.508562 4.134166 4.332268 3.090752 16 17 18 19 20 16 O 0.000000 17 O 1.387727 0.000000 18 H 5.124196 5.565027 0.000000 19 O 3.564259 3.916591 1.869550 0.000000 20 O 4.683921 4.914689 0.962611 1.425311 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.521867 -1.891321 0.614848 2 1 0 0.842843 -2.719955 0.421909 3 1 0 2.527910 -2.188659 0.325856 4 1 0 1.514953 -1.673026 1.682989 5 6 0 1.081536 -0.680562 -0.174961 6 1 0 1.159855 -0.855663 -1.251029 7 6 0 -0.378014 -0.253156 0.140958 8 1 0 -0.535869 -0.362351 1.219981 9 6 0 -0.680359 1.163282 -0.283636 10 1 0 -1.193410 1.208166 -1.241278 11 1 0 0.550102 1.565898 -0.608457 12 6 0 -1.180964 2.112685 0.765729 13 1 0 -0.513883 2.131162 1.628633 14 1 0 -1.268980 3.126292 0.378797 15 1 0 -2.169038 1.795670 1.113707 16 8 0 1.930605 0.391069 0.179312 17 8 0 1.724926 1.422132 -0.726443 18 1 0 -2.724084 -1.745441 0.342348 19 8 0 -1.169535 -1.210327 -0.547736 20 8 0 -2.532846 -0.976331 -0.204019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8696968 1.3774224 0.9062231 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6330405524 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.6214195812 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000068 0.000299 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.818692684 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 6 0.000001075 0.000000455 -0.000000559 2 1 0.000000952 0.000000584 -0.000000324 3 1 0.000001006 0.000001267 -0.000000994 4 1 0.000001123 0.000000468 -0.000000539 5 6 -0.000001072 -0.000001506 -0.000000264 6 1 -0.000000112 0.000000915 -0.000000418 7 6 0.000000352 0.000001943 -0.000002306 8 1 -0.000000287 -0.000001259 0.000001319 9 6 0.000001014 -0.000001357 -0.000001210 10 1 -0.000000050 0.000000152 0.000000491 11 1 0.000000244 0.000000788 0.000000806 12 6 0.000000726 -0.000000508 -0.000000053 13 1 -0.000000611 -0.000000365 0.000000512 14 1 -0.000001653 -0.000000617 0.000000540 15 1 -0.000000768 -0.000000514 0.000001242 16 8 -0.000000057 -0.000000335 0.000001179 17 8 -0.000004315 0.000003564 -0.000001850 18 1 0.000000708 -0.000002438 -0.000001172 19 8 -0.000005295 -0.000001779 0.000002373 20 8 0.000007019 0.000000541 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007019 RMS 0.000001687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006551 RMS 0.000001595 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19940 0.00076 0.00191 0.00246 0.00616 Eigenvalues --- 0.00859 0.01047 0.02398 0.03187 0.03667 Eigenvalues --- 0.04230 0.04388 0.04462 0.05529 0.05589 Eigenvalues --- 0.05650 0.06186 0.06884 0.06994 0.09750 Eigenvalues --- 0.11120 0.11840 0.12283 0.13168 0.13861 Eigenvalues --- 0.14547 0.14694 0.15898 0.17354 0.17663 Eigenvalues --- 0.18932 0.21103 0.23314 0.24436 0.25083 Eigenvalues --- 0.26800 0.28468 0.29240 0.30225 0.31261 Eigenvalues --- 0.31892 0.32734 0.32909 0.33093 0.33212 Eigenvalues --- 0.33428 0.33532 0.33753 0.33941 0.39135 Eigenvalues --- 0.48208 0.48774 0.65021 1.33279 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.94024 -0.15723 -0.09896 -0.08782 0.07980 A28 D25 A8 D31 A18 1 -0.07249 -0.06374 0.05834 0.05760 0.05478 RFO step: Lambda0=1.911457104D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019802 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00000 0.00000 0.00000 0.00000 2.05706 R2 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R3 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R4 2.85569 0.00000 0.00000 0.00000 0.00000 2.85569 R5 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R6 2.93533 0.00000 0.00000 0.00000 0.00000 2.93532 R7 2.66901 0.00000 0.00000 0.00001 0.00001 2.66902 R8 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R9 2.85217 0.00000 0.00000 0.00000 0.00000 2.85217 R10 2.68380 0.00000 0.00000 0.00000 0.00000 2.68380 R11 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R12 2.83656 0.00000 0.00000 0.00000 0.00000 2.83657 R13 2.24774 0.00000 0.00000 0.00000 0.00000 2.24775 R14 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R15 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R16 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R17 2.62242 0.00000 0.00000 0.00001 0.00001 2.62244 R18 1.81907 0.00000 0.00000 0.00000 0.00000 1.81907 R19 2.69345 -0.00001 0.00000 -0.00002 -0.00002 2.69343 A1 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A2 1.89876 0.00000 0.00000 0.00000 0.00000 1.89876 A3 1.91294 0.00000 0.00000 0.00000 0.00000 1.91293 A4 1.89734 0.00000 0.00000 0.00000 0.00000 1.89735 A5 1.92786 0.00000 0.00000 0.00000 0.00000 1.92787 A6 1.92814 0.00000 0.00000 0.00000 0.00000 1.92813 A7 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A8 1.96921 0.00000 0.00000 0.00000 0.00000 1.96921 A9 1.87721 0.00000 0.00000 0.00000 0.00000 1.87721 A10 1.88771 0.00000 0.00000 0.00000 0.00000 1.88771 A11 1.90225 0.00000 0.00000 0.00000 0.00000 1.90224 A12 1.88082 0.00000 0.00000 0.00000 0.00000 1.88083 A13 1.88406 0.00000 0.00000 0.00001 0.00001 1.88408 A14 1.97061 -0.00001 0.00000 0.00000 0.00000 1.97061 A15 1.81276 0.00000 0.00000 0.00000 0.00000 1.81276 A16 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A17 1.90711 0.00000 0.00000 -0.00002 -0.00002 1.90709 A18 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A19 1.96170 0.00000 0.00000 0.00001 0.00001 1.96171 A20 2.05299 0.00000 0.00000 -0.00001 -0.00001 2.05298 A21 2.01776 0.00000 0.00000 0.00001 0.00001 2.01777 A22 1.93882 0.00000 0.00000 0.00000 0.00000 1.93882 A23 1.94704 0.00000 0.00000 0.00000 0.00000 1.94704 A24 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A25 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A26 1.88124 0.00000 0.00000 -0.00001 -0.00001 1.88123 A27 1.88571 0.00000 0.00000 0.00000 0.00000 1.88571 A28 1.88695 0.00000 0.00000 0.00000 0.00000 1.88695 A29 1.74310 0.00000 0.00000 -0.00001 -0.00001 1.74309 A30 1.88126 0.00000 0.00000 -0.00003 -0.00003 1.88123 A31 1.76780 0.00000 0.00000 -0.00002 -0.00002 1.76777 D1 -1.12980 0.00000 0.00000 -0.00009 -0.00009 -1.12989 D2 0.99771 0.00000 0.00000 -0.00009 -0.00009 0.99762 D3 3.06957 0.00000 0.00000 -0.00009 -0.00009 3.06948 D4 0.96146 0.00000 0.00000 -0.00009 -0.00009 0.96137 D5 3.08897 0.00000 0.00000 -0.00009 -0.00009 3.08888 D6 -1.12236 0.00000 0.00000 -0.00008 -0.00008 -1.12244 D7 3.06134 0.00000 0.00000 -0.00008 -0.00008 3.06125 D8 -1.09433 0.00000 0.00000 -0.00009 -0.00009 -1.09442 D9 0.97752 0.00000 0.00000 -0.00008 -0.00008 0.97744 D10 0.69760 0.00000 0.00000 -0.00012 -0.00012 0.69748 D11 2.82314 0.00000 0.00000 -0.00010 -0.00010 2.82304 D12 -1.32573 0.00000 0.00000 -0.00011 -0.00011 -1.32583 D13 2.85697 0.00000 0.00000 -0.00011 -0.00011 2.85685 D14 -1.30068 0.00000 0.00000 -0.00010 -0.00010 -1.30078 D15 0.83364 0.00000 0.00000 -0.00010 -0.00010 0.83353 D16 -1.37215 0.00000 0.00000 -0.00012 -0.00012 -1.37227 D17 0.75339 0.00000 0.00000 -0.00010 -0.00010 0.75329 D18 2.88771 0.00000 0.00000 -0.00011 -0.00011 2.88760 D19 2.92925 0.00000 0.00000 0.00001 0.00001 2.92926 D20 0.81851 0.00000 0.00000 0.00001 0.00001 0.81852 D21 -1.22614 0.00000 0.00000 0.00001 0.00001 -1.22613 D22 1.72081 0.00000 0.00000 0.00015 0.00015 1.72096 D23 -2.15350 0.00000 0.00000 0.00016 0.00016 -2.15334 D24 -2.45690 0.00000 0.00000 0.00017 0.00017 -2.45673 D25 -0.04803 0.00000 0.00000 0.00019 0.00019 -0.04784 D26 -0.32546 0.00000 0.00000 0.00015 0.00015 -0.32531 D27 2.08341 0.00000 0.00000 0.00017 0.00017 2.08358 D28 3.04104 0.00000 0.00000 -0.00008 -0.00008 3.04096 D29 1.03401 0.00000 0.00000 -0.00009 -0.00009 1.03391 D30 -1.10438 0.00000 0.00000 -0.00009 -0.00009 -1.10447 D31 0.92732 0.00000 0.00000 0.00008 0.00008 0.92740 D32 3.03933 0.00000 0.00000 0.00008 0.00008 3.03941 D33 -1.15286 0.00000 0.00000 0.00008 0.00008 -1.15278 D34 -2.96999 0.00000 0.00000 0.00010 0.00010 -2.96989 D35 -0.85798 0.00000 0.00000 0.00010 0.00010 -0.85788 D36 1.23301 0.00000 0.00000 0.00010 0.00010 1.23312 D37 0.96850 0.00000 0.00000 0.00003 0.00003 0.96853 D38 -1.91395 0.00000 0.00000 -0.00067 -0.00067 -1.91463 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.587029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R5 R(5,6) 1.093 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4124 -DE/DX = 0.0 ! ! R8 R(7,8) 1.096 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5093 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4202 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0873 -DE/DX = 0.0 ! ! R12 R(9,12) 1.501 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1895 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3877 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7909 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6032 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7098 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4583 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.474 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4264 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.8274 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.5562 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1579 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.9907 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.7633 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9488 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.9074 -DE/DX = 0.0 ! ! A15 A(5,7,19) 103.8638 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9757 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.2692 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.6087 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.3969 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.6274 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.6093 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.0864 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5573 -DE/DX = 0.0 ! ! A24 A(9,12,15) 109.886 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.3527 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.787 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0434 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1145 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.8721 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.7881 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.2873 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.733 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 57.1647 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 175.8733 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.0874 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 176.9851 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -64.3064 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.4016 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -62.7006 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 56.0079 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 39.9696 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 161.754 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -75.9587 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 163.6921 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -74.5234 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 47.7639 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -78.6183 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 43.1662 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 165.4535 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 167.8339 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.8974 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.2528 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 98.5953 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -123.3867 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -140.7698 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -2.7519 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -18.6472 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 119.3708 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 174.2387 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 59.2443 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -63.2765 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 53.1316 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 174.141 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -66.0539 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -170.1679 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -49.1586 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 70.6465 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 55.4908 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -109.6613 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603527 -1.816477 0.603253 2 1 0 0.977343 -2.678141 0.378835 3 1 0 2.631998 -2.052545 0.337605 4 1 0 1.555863 -1.617071 1.674043 5 6 0 1.117388 -0.618799 -0.179605 6 1 0 1.234114 -0.770985 -1.255677 7 6 0 -0.371716 -0.278523 0.102438 8 1 0 -0.551993 -0.414620 1.174870 9 6 0 -0.741406 1.125947 -0.308394 10 1 0 -1.230389 1.158528 -1.279038 11 1 0 0.472833 1.601722 -0.592829 12 6 0 -1.322228 2.028133 0.741294 13 1 0 -0.680526 2.068967 1.622482 14 1 0 -1.456463 3.041713 0.367797 15 1 0 -2.299957 1.650881 1.056894 16 8 0 1.895378 0.492153 0.214521 17 8 0 1.656595 1.525435 -0.680519 18 1 0 -2.635131 -1.901979 0.215829 19 8 0 -1.089738 -1.266335 -0.622582 20 8 0 -2.472705 -1.114270 -0.313087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.088140 1.769450 0.000000 4 H 1.090241 1.771473 1.770246 0.000000 5 C 1.511168 2.138307 2.148761 2.150539 0.000000 6 H 2.164518 2.524837 2.476897 3.066372 1.093031 7 C 2.552979 2.766681 3.496391 2.824396 1.553308 8 H 2.634049 2.845359 3.677174 2.477523 2.159426 9 C 3.871392 4.230540 4.679742 4.090434 2.552615 10 H 4.519375 4.726801 5.276604 4.918113 3.143199 11 H 3.793833 4.417679 4.345269 4.083172 2.348812 12 C 4.833231 5.250563 5.696560 4.737187 3.715646 13 H 4.620867 5.179790 5.441561 4.311725 3.701905 14 H 5.746389 6.216129 6.532066 5.699531 4.508182 15 H 5.240758 5.471827 6.209421 5.091928 4.284696 16 O 2.359251 3.304626 2.652027 2.587335 1.412381 17 O 3.580400 4.387900 3.845767 3.928034 2.267025 18 H 4.257186 3.698509 5.270688 4.446571 3.985513 19 O 3.009817 2.696082 3.923187 3.520895 2.342420 20 O 4.236560 3.850621 5.230846 4.520051 3.626579 6 7 8 9 10 6 H 0.000000 7 C 2.160019 0.000000 8 H 3.037224 1.095962 0.000000 9 C 2.897995 1.509301 2.146928 0.000000 10 H 3.130070 2.170463 2.992771 1.087343 0.000000 11 H 2.578499 2.175311 2.870656 1.334782 1.888986 12 C 4.284604 2.575319 2.597748 1.501045 2.201451 13 H 4.473810 2.813647 2.526873 2.149716 3.090318 14 H 4.940803 3.503007 3.662741 2.153764 2.511884 15 H 4.868580 2.889930 2.708429 2.137439 2.615906 16 O 2.047992 2.397127 2.781031 2.761841 3.527775 17 O 2.404755 2.825125 3.476226 2.459366 2.971115 18 H 4.291332 2.787744 2.733397 3.609618 3.684376 19 O 2.458956 1.420205 2.060442 2.437840 2.516084 20 O 3.840160 2.298976 2.528371 2.831252 2.764420 11 12 13 14 15 11 H 0.000000 12 C 2.276830 0.000000 13 H 2.540897 1.090844 0.000000 14 H 2.592018 1.088514 1.767072 0.000000 15 H 3.226820 1.094475 1.765571 1.766565 0.000000 16 O 1.976510 3.604124 3.332263 4.214093 4.433179 17 O 1.189454 3.338808 3.325865 3.617899 4.323036 18 H 4.752819 4.176794 4.644089 5.084530 3.666407 19 O 3.266231 3.573196 4.041288 4.435608 3.577068 20 O 4.016349 3.508562 4.134166 4.332268 3.090752 16 17 18 19 20 16 O 0.000000 17 O 1.387727 0.000000 18 H 5.124196 5.565027 0.000000 19 O 3.564259 3.916591 1.869550 0.000000 20 O 4.683921 4.914689 0.962611 1.425311 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.521867 -1.891321 0.614848 2 1 0 0.842843 -2.719955 0.421909 3 1 0 2.527910 -2.188659 0.325856 4 1 0 1.514953 -1.673026 1.682989 5 6 0 1.081536 -0.680562 -0.174961 6 1 0 1.159855 -0.855663 -1.251029 7 6 0 -0.378014 -0.253156 0.140958 8 1 0 -0.535869 -0.362351 1.219981 9 6 0 -0.680359 1.163282 -0.283636 10 1 0 -1.193410 1.208166 -1.241278 11 1 0 0.550102 1.565898 -0.608457 12 6 0 -1.180964 2.112685 0.765729 13 1 0 -0.513883 2.131162 1.628633 14 1 0 -1.268980 3.126292 0.378797 15 1 0 -2.169038 1.795670 1.113707 16 8 0 1.930605 0.391069 0.179312 17 8 0 1.724926 1.422132 -0.726443 18 1 0 -2.724084 -1.745441 0.342348 19 8 0 -1.169535 -1.210327 -0.547736 20 8 0 -2.532846 -0.976331 -0.204019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8696968 1.3774224 0.9062231 ********************************************************************** 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) (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) 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) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32967 -19.32502 -19.32456 -19.31026 -10.35804 Alpha occ. eigenvalues -- -10.35706 -10.31276 -10.28941 -10.28931 -1.25520 Alpha occ. eigenvalues -- -1.25042 -1.04023 -0.99816 -0.90586 -0.85402 Alpha occ. eigenvalues -- -0.79419 -0.71771 -0.70581 -0.64521 -0.62995 Alpha occ. eigenvalues -- -0.59375 -0.58144 -0.56317 -0.54344 -0.53460 Alpha occ. eigenvalues -- -0.50778 -0.50260 -0.48854 -0.48535 -0.46106 Alpha occ. eigenvalues -- -0.45368 -0.44367 -0.41903 -0.40728 -0.37394 Alpha occ. eigenvalues -- -0.35541 -0.30708 Alpha virt. eigenvalues -- 0.02527 0.03476 0.03929 0.04024 0.05363 Alpha virt. eigenvalues -- 0.05628 0.05736 0.06160 0.06863 0.07785 Alpha virt. eigenvalues -- 0.07998 0.09255 0.10183 0.10299 0.11195 Alpha virt. eigenvalues -- 0.11482 0.11836 0.12534 0.12682 0.13018 Alpha virt. eigenvalues -- 0.13436 0.13851 0.14309 0.14935 0.15059 Alpha virt. eigenvalues -- 0.15339 0.15907 0.16201 0.16865 0.17832 Alpha virt. eigenvalues -- 0.18357 0.18957 0.19556 0.20217 0.20359 Alpha virt. eigenvalues -- 0.21143 0.22068 0.22435 0.22756 0.23129 Alpha virt. eigenvalues -- 0.23941 0.24447 0.24750 0.25146 0.25243 Alpha virt. eigenvalues -- 0.25600 0.26574 0.26944 0.27814 0.28067 Alpha virt. eigenvalues -- 0.28358 0.28696 0.29076 0.29746 0.31004 Alpha virt. eigenvalues -- 0.31418 0.31784 0.32043 0.32749 0.33016 Alpha virt. eigenvalues -- 0.34323 0.34633 0.35170 0.35529 0.35788 Alpha virt. eigenvalues -- 0.36816 0.36952 0.37411 0.38125 0.38417 Alpha virt. eigenvalues -- 0.38902 0.39086 0.39571 0.40031 0.40138 Alpha virt. eigenvalues -- 0.40529 0.41259 0.41917 0.42329 0.42639 Alpha virt. eigenvalues -- 0.43034 0.43265 0.43831 0.44495 0.44757 Alpha virt. eigenvalues -- 0.44944 0.45583 0.45881 0.45978 0.47246 Alpha virt. eigenvalues -- 0.47486 0.48645 0.49492 0.49824 0.50462 Alpha virt. eigenvalues -- 0.51069 0.51317 0.51961 0.53058 0.53328 Alpha virt. eigenvalues -- 0.53484 0.53702 0.53992 0.54488 0.55170 Alpha virt. eigenvalues -- 0.56679 0.57017 0.57051 0.58378 0.58680 Alpha virt. eigenvalues -- 0.59028 0.59495 0.59702 0.60542 0.61610 Alpha virt. eigenvalues -- 0.62533 0.62774 0.63297 0.64752 0.65372 Alpha virt. eigenvalues -- 0.65493 0.66943 0.67429 0.67891 0.68573 Alpha virt. eigenvalues -- 0.70625 0.71525 0.71763 0.73161 0.73673 Alpha virt. eigenvalues -- 0.74245 0.74481 0.75763 0.76618 0.77434 Alpha virt. eigenvalues -- 0.78074 0.78554 0.78962 0.79817 0.80220 Alpha virt. eigenvalues -- 0.81182 0.81257 0.81983 0.82136 0.82904 Alpha virt. eigenvalues -- 0.83900 0.84162 0.84995 0.86061 0.86354 Alpha virt. eigenvalues -- 0.87330 0.87651 0.88097 0.88451 0.89726 Alpha virt. eigenvalues -- 0.90120 0.90932 0.91459 0.92322 0.92929 Alpha virt. eigenvalues -- 0.93219 0.94111 0.94481 0.94944 0.95308 Alpha virt. eigenvalues -- 0.95961 0.97421 0.97763 0.98181 0.98909 Alpha virt. eigenvalues -- 0.99419 1.00076 1.00789 1.00894 1.01579 Alpha virt. eigenvalues -- 1.01964 1.02368 1.03111 1.04677 1.05051 Alpha virt. eigenvalues -- 1.05611 1.06295 1.07404 1.07975 1.08097 Alpha virt. eigenvalues -- 1.08807 1.09932 1.10770 1.11818 1.12423 Alpha virt. eigenvalues -- 1.13064 1.13373 1.13608 1.14634 1.15082 Alpha virt. eigenvalues -- 1.16619 1.17112 1.17262 1.18102 1.19311 Alpha virt. eigenvalues -- 1.19870 1.20133 1.21879 1.22107 1.22862 Alpha virt. eigenvalues -- 1.24575 1.25311 1.25549 1.26603 1.27312 Alpha virt. eigenvalues -- 1.27739 1.28121 1.28881 1.29879 1.30529 Alpha virt. eigenvalues -- 1.31564 1.31970 1.32647 1.33644 1.35078 Alpha virt. eigenvalues -- 1.35460 1.35626 1.36426 1.36781 1.37700 Alpha virt. eigenvalues -- 1.39706 1.41371 1.41946 1.42346 1.43266 Alpha virt. eigenvalues -- 1.43817 1.44364 1.45373 1.45689 1.47787 Alpha virt. eigenvalues -- 1.48582 1.49443 1.49990 1.50817 1.51070 Alpha virt. eigenvalues -- 1.51485 1.52241 1.53578 1.54411 1.54955 Alpha virt. eigenvalues -- 1.55619 1.56043 1.56400 1.57139 1.57681 Alpha virt. eigenvalues -- 1.58646 1.58976 1.60218 1.60465 1.61313 Alpha virt. eigenvalues -- 1.61599 1.62919 1.63075 1.63583 1.63911 Alpha virt. eigenvalues -- 1.64771 1.66069 1.66523 1.68140 1.68820 Alpha virt. eigenvalues -- 1.69478 1.70363 1.70971 1.72067 1.72522 Alpha virt. eigenvalues -- 1.73030 1.74544 1.75154 1.76039 1.76784 Alpha virt. eigenvalues -- 1.77459 1.77790 1.78534 1.79814 1.80953 Alpha virt. eigenvalues -- 1.82872 1.83631 1.84358 1.84914 1.85138 Alpha virt. eigenvalues -- 1.86280 1.86934 1.87935 1.89712 1.90203 Alpha virt. eigenvalues -- 1.91205 1.91841 1.91924 1.92556 1.95165 Alpha virt. eigenvalues -- 1.95929 1.97640 1.98754 1.99243 2.00090 Alpha virt. eigenvalues -- 2.02536 2.04123 2.04494 2.06244 2.07474 Alpha virt. eigenvalues -- 2.07984 2.08535 2.08943 2.10022 2.10859 Alpha virt. eigenvalues -- 2.12512 2.13308 2.13799 2.15164 2.16161 Alpha virt. eigenvalues -- 2.17161 2.17775 2.18318 2.20189 2.22055 Alpha virt. eigenvalues -- 2.22366 2.23510 2.24027 2.25487 2.27256 Alpha virt. eigenvalues -- 2.29336 2.30940 2.31663 2.32127 2.32374 Alpha virt. eigenvalues -- 2.34817 2.35894 2.38112 2.38794 2.39084 Alpha virt. eigenvalues -- 2.41062 2.42005 2.43020 2.43954 2.46029 Alpha virt. eigenvalues -- 2.46559 2.47072 2.50988 2.51221 2.53464 Alpha virt. eigenvalues -- 2.54224 2.55601 2.58273 2.59536 2.61420 Alpha virt. eigenvalues -- 2.62660 2.63357 2.64769 2.68594 2.69273 Alpha virt. eigenvalues -- 2.70295 2.73264 2.74046 2.78081 2.78826 Alpha virt. eigenvalues -- 2.80365 2.80955 2.82392 2.82901 2.84297 Alpha virt. eigenvalues -- 2.85672 2.89011 2.90463 2.92214 2.92757 Alpha virt. eigenvalues -- 2.94412 2.96373 2.99147 3.01168 3.01433 Alpha virt. eigenvalues -- 3.03856 3.07461 3.08036 3.11151 3.11730 Alpha virt. eigenvalues -- 3.15990 3.17042 3.17927 3.21150 3.21778 Alpha virt. eigenvalues -- 3.23769 3.24623 3.25223 3.26533 3.29021 Alpha virt. eigenvalues -- 3.30376 3.31785 3.32866 3.34057 3.35964 Alpha virt. eigenvalues -- 3.38847 3.39649 3.40558 3.41491 3.41918 Alpha virt. eigenvalues -- 3.44587 3.44855 3.46458 3.48748 3.49590 Alpha virt. eigenvalues -- 3.50850 3.51139 3.52100 3.53779 3.55855 Alpha virt. eigenvalues -- 3.56555 3.58833 3.60174 3.60653 3.61837 Alpha virt. eigenvalues -- 3.62581 3.64645 3.65113 3.66995 3.68323 Alpha virt. eigenvalues -- 3.69657 3.71378 3.72195 3.72318 3.72942 Alpha virt. eigenvalues -- 3.75025 3.76142 3.76618 3.77850 3.80181 Alpha virt. eigenvalues -- 3.81630 3.83478 3.83979 3.86488 3.88856 Alpha virt. eigenvalues -- 3.90500 3.91382 3.92961 3.94663 3.95726 Alpha virt. eigenvalues -- 3.97057 3.98669 3.99866 4.00480 4.01361 Alpha virt. eigenvalues -- 4.02864 4.03665 4.04917 4.06457 4.07367 Alpha virt. eigenvalues -- 4.09136 4.10507 4.11365 4.12512 4.13181 Alpha virt. eigenvalues -- 4.14565 4.16136 4.17815 4.19760 4.20038 Alpha virt. eigenvalues -- 4.21046 4.23607 4.24105 4.25808 4.27388 Alpha virt. eigenvalues -- 4.28761 4.30015 4.31163 4.32957 4.33109 Alpha virt. eigenvalues -- 4.36570 4.38220 4.39088 4.39550 4.42082 Alpha virt. eigenvalues -- 4.42360 4.44641 4.45282 4.46457 4.49498 Alpha virt. eigenvalues -- 4.52292 4.53879 4.55066 4.56783 4.56932 Alpha virt. eigenvalues -- 4.57858 4.58941 4.60656 4.61954 4.63102 Alpha virt. eigenvalues -- 4.64018 4.64938 4.66696 4.69414 4.71977 Alpha virt. eigenvalues -- 4.73774 4.74402 4.75183 4.77971 4.81347 Alpha virt. eigenvalues -- 4.82103 4.82535 4.86588 4.87301 4.88744 Alpha virt. eigenvalues -- 4.91502 4.92981 4.94816 4.96429 4.98047 Alpha virt. eigenvalues -- 4.99463 5.00134 5.02662 5.03528 5.04218 Alpha virt. eigenvalues -- 5.06330 5.07620 5.08320 5.09764 5.10788 Alpha virt. eigenvalues -- 5.12668 5.13598 5.14566 5.15319 5.18474 Alpha virt. eigenvalues -- 5.19349 5.21830 5.23187 5.24638 5.26437 Alpha virt. eigenvalues -- 5.27084 5.29928 5.30031 5.33891 5.35076 Alpha virt. eigenvalues -- 5.37086 5.41235 5.42656 5.43823 5.46296 Alpha virt. eigenvalues -- 5.49107 5.51449 5.54023 5.56382 5.57530 Alpha virt. eigenvalues -- 5.63112 5.65124 5.67664 5.69570 5.71466 Alpha virt. eigenvalues -- 5.74574 5.78084 5.82655 5.84834 5.86103 Alpha virt. eigenvalues -- 5.89351 5.92965 5.94959 5.95842 5.98647 Alpha virt. eigenvalues -- 6.02416 6.03733 6.06128 6.15959 6.16408 Alpha virt. eigenvalues -- 6.22562 6.26554 6.28201 6.33282 6.34990 Alpha virt. eigenvalues -- 6.37503 6.42686 6.45619 6.47614 6.49602 Alpha virt. eigenvalues -- 6.51241 6.52988 6.56073 6.57290 6.58577 Alpha virt. eigenvalues -- 6.61503 6.65511 6.67636 6.69554 6.73037 Alpha virt. eigenvalues -- 6.74743 6.75767 6.81352 6.82906 6.85704 Alpha virt. eigenvalues -- 6.89645 6.91775 6.94846 6.97146 6.99108 Alpha virt. eigenvalues -- 7.02063 7.03366 7.06553 7.08034 7.10166 Alpha virt. eigenvalues -- 7.12594 7.13687 7.17081 7.20381 7.23505 Alpha virt. eigenvalues -- 7.25850 7.34062 7.36273 7.42892 7.48978 Alpha virt. eigenvalues -- 7.52531 7.59693 7.62953 7.72128 7.82844 Alpha virt. eigenvalues -- 7.83549 7.98448 8.04805 8.24032 8.36918 Alpha virt. eigenvalues -- 8.45706 14.34887 14.87886 15.20939 15.71643 Alpha virt. eigenvalues -- 17.24694 17.69016 18.22181 18.71111 19.05553 Beta occ. eigenvalues -- -19.32898 -19.32453 -19.32326 -19.29931 -10.35819 Beta occ. eigenvalues -- -10.35667 -10.30546 -10.28943 -10.28942 -1.25236 Beta occ. eigenvalues -- -1.23940 -1.03806 -0.98064 -0.89349 -0.84830 Beta occ. eigenvalues -- -0.79204 -0.70974 -0.69753 -0.63907 -0.61943 Beta occ. eigenvalues -- -0.58730 -0.57461 -0.55756 -0.53542 -0.52414 Beta occ. eigenvalues -- -0.49942 -0.49536 -0.48684 -0.48136 -0.45551 Beta occ. eigenvalues -- -0.44550 -0.43070 -0.40546 -0.39948 -0.36997 Beta occ. eigenvalues -- -0.33820 Beta virt. eigenvalues -- -0.04645 0.02583 0.03569 0.03973 0.04084 Beta virt. eigenvalues -- 0.05484 0.05678 0.05827 0.06249 0.06964 Beta virt. eigenvalues -- 0.07840 0.08166 0.09379 0.10234 0.10428 Beta virt. eigenvalues -- 0.11266 0.11608 0.11914 0.12629 0.12774 Beta virt. eigenvalues -- 0.13166 0.13630 0.14062 0.14426 0.15028 Beta virt. eigenvalues -- 0.15223 0.15398 0.16009 0.16250 0.17001 Beta virt. eigenvalues -- 0.18040 0.18445 0.19159 0.19677 0.20342 Beta virt. eigenvalues -- 0.20479 0.21380 0.22270 0.22523 0.22952 Beta virt. eigenvalues -- 0.23229 0.24112 0.24558 0.24916 0.25234 Beta virt. eigenvalues -- 0.25357 0.25774 0.26744 0.27141 0.27946 Beta virt. eigenvalues -- 0.28211 0.28458 0.28814 0.29405 0.30076 Beta virt. eigenvalues -- 0.31160 0.31478 0.31873 0.32185 0.32917 Beta virt. eigenvalues -- 0.33138 0.34444 0.34724 0.35250 0.35605 Beta virt. eigenvalues -- 0.35894 0.36868 0.37180 0.37579 0.38179 Beta virt. eigenvalues -- 0.38552 0.39048 0.39213 0.39772 0.40099 Beta virt. eigenvalues -- 0.40199 0.40644 0.41382 0.42083 0.42671 Beta virt. eigenvalues -- 0.42770 0.43184 0.43392 0.43929 0.44611 Beta virt. eigenvalues -- 0.44971 0.45191 0.45871 0.46025 0.46162 Beta virt. eigenvalues -- 0.47361 0.47722 0.48843 0.49617 0.50005 Beta virt. eigenvalues -- 0.50572 0.51178 0.51389 0.52055 0.53145 Beta virt. eigenvalues -- 0.53404 0.53639 0.53787 0.54239 0.54585 Beta virt. eigenvalues -- 0.55280 0.56854 0.57100 0.57437 0.58463 Beta virt. eigenvalues -- 0.58766 0.59097 0.59552 0.59966 0.60616 Beta virt. eigenvalues -- 0.61741 0.62708 0.63075 0.63403 0.64813 Beta virt. eigenvalues -- 0.65444 0.65591 0.67065 0.67561 0.67926 Beta virt. eigenvalues -- 0.68680 0.70835 0.71617 0.71830 0.73236 Beta virt. eigenvalues -- 0.73707 0.74325 0.74624 0.75811 0.76654 Beta virt. eigenvalues -- 0.77544 0.78153 0.78628 0.79180 0.79871 Beta virt. eigenvalues -- 0.80343 0.81286 0.81310 0.82083 0.82221 Beta virt. eigenvalues -- 0.83113 0.83960 0.84278 0.85106 0.86130 Beta virt. eigenvalues -- 0.86465 0.87380 0.87716 0.88146 0.88520 Beta virt. eigenvalues -- 0.89791 0.90221 0.91025 0.91516 0.92432 Beta virt. eigenvalues -- 0.93161 0.93414 0.94171 0.94597 0.95053 Beta virt. eigenvalues -- 0.95442 0.96118 0.97504 0.97895 0.98286 Beta virt. eigenvalues -- 0.98958 0.99456 1.00156 1.00827 1.00950 Beta virt. eigenvalues -- 1.01690 1.02088 1.02540 1.03250 1.04746 Beta virt. eigenvalues -- 1.05089 1.05683 1.06412 1.07538 1.08082 Beta virt. eigenvalues -- 1.08203 1.08878 1.10110 1.10839 1.11926 Beta virt. eigenvalues -- 1.12498 1.13151 1.13498 1.13680 1.14693 Beta virt. eigenvalues -- 1.15190 1.16698 1.17227 1.17344 1.18183 Beta virt. eigenvalues -- 1.19383 1.19976 1.20228 1.21916 1.22208 Beta virt. eigenvalues -- 1.23062 1.24620 1.25385 1.25606 1.26720 Beta virt. eigenvalues -- 1.27329 1.27789 1.28150 1.28937 1.29920 Beta virt. eigenvalues -- 1.30546 1.31721 1.32113 1.32727 1.33723 Beta virt. eigenvalues -- 1.35106 1.35564 1.35802 1.36470 1.36872 Beta virt. eigenvalues -- 1.37786 1.39817 1.41444 1.41983 1.42411 Beta virt. eigenvalues -- 1.43402 1.43889 1.44456 1.45445 1.45806 Beta virt. eigenvalues -- 1.47886 1.48722 1.49681 1.50089 1.50993 Beta virt. eigenvalues -- 1.51202 1.51623 1.52323 1.53727 1.54525 Beta virt. eigenvalues -- 1.55055 1.55693 1.56156 1.56460 1.57256 Beta virt. eigenvalues -- 1.57810 1.58733 1.59042 1.60300 1.60644 Beta virt. eigenvalues -- 1.61410 1.61700 1.62997 1.63153 1.63738 Beta virt. eigenvalues -- 1.63959 1.64859 1.66333 1.66777 1.68351 Beta virt. eigenvalues -- 1.68973 1.69632 1.70494 1.71264 1.72227 Beta virt. eigenvalues -- 1.72701 1.73123 1.74741 1.75333 1.76097 Beta virt. eigenvalues -- 1.76932 1.77595 1.78154 1.78764 1.80007 Beta virt. eigenvalues -- 1.81056 1.83022 1.83747 1.84475 1.85051 Beta virt. eigenvalues -- 1.85328 1.86362 1.87068 1.88077 1.89937 Beta virt. eigenvalues -- 1.90460 1.91494 1.91942 1.92146 1.92719 Beta virt. eigenvalues -- 1.95356 1.96082 1.97802 1.98949 1.99386 Beta virt. eigenvalues -- 2.00374 2.02714 2.04374 2.04807 2.06339 Beta virt. eigenvalues -- 2.07581 2.08099 2.08678 2.09092 2.10210 Beta virt. eigenvalues -- 2.10946 2.12649 2.13473 2.13946 2.15303 Beta virt. eigenvalues -- 2.16452 2.17449 2.18122 2.18481 2.20395 Beta virt. eigenvalues -- 2.22171 2.22570 2.23697 2.24131 2.25643 Beta virt. eigenvalues -- 2.27619 2.29627 2.31202 2.31816 2.32368 Beta virt. eigenvalues -- 2.32795 2.35027 2.36191 2.38321 2.39030 Beta virt. eigenvalues -- 2.39292 2.41335 2.42174 2.43220 2.44210 Beta virt. eigenvalues -- 2.46189 2.46763 2.47258 2.51424 2.51692 Beta virt. eigenvalues -- 2.53702 2.54389 2.55993 2.58703 2.59729 Beta virt. eigenvalues -- 2.61768 2.62960 2.63650 2.64977 2.68839 Beta virt. eigenvalues -- 2.69424 2.70526 2.73525 2.74163 2.78292 Beta virt. eigenvalues -- 2.78961 2.80867 2.81150 2.82630 2.83221 Beta virt. eigenvalues -- 2.84541 2.85897 2.89465 2.90740 2.92429 Beta virt. eigenvalues -- 2.92895 2.94878 2.96715 2.99289 3.01547 Beta virt. eigenvalues -- 3.02016 3.04103 3.07770 3.08193 3.11290 Beta virt. eigenvalues -- 3.11910 3.16194 3.17423 3.18069 3.21306 Beta virt. eigenvalues -- 3.22023 3.23978 3.24842 3.25539 3.26787 Beta virt. eigenvalues -- 3.29278 3.30637 3.32022 3.33195 3.34264 Beta virt. eigenvalues -- 3.36373 3.39050 3.40002 3.40795 3.41887 Beta virt. eigenvalues -- 3.42186 3.44743 3.45227 3.46666 3.49001 Beta virt. eigenvalues -- 3.49818 3.51123 3.51342 3.52746 3.53966 Beta virt. eigenvalues -- 3.56041 3.56772 3.59114 3.60406 3.61159 Beta virt. eigenvalues -- 3.62322 3.62840 3.64955 3.65461 3.67137 Beta virt. eigenvalues -- 3.68879 3.69887 3.71655 3.72406 3.72510 Beta virt. eigenvalues -- 3.73193 3.75310 3.76367 3.76916 3.78503 Beta virt. eigenvalues -- 3.80513 3.81914 3.83675 3.84386 3.86960 Beta virt. eigenvalues -- 3.89050 3.90823 3.91631 3.93201 3.95053 Beta virt. eigenvalues -- 3.96129 3.97658 3.98849 4.00027 4.00744 Beta virt. eigenvalues -- 4.01613 4.03436 4.03928 4.05161 4.06670 Beta virt. eigenvalues -- 4.07517 4.09362 4.10673 4.11681 4.12814 Beta virt. eigenvalues -- 4.13458 4.14815 4.16282 4.18078 4.20154 Beta virt. eigenvalues -- 4.20680 4.21282 4.23920 4.24391 4.26223 Beta virt. eigenvalues -- 4.27723 4.29486 4.30179 4.31478 4.33119 Beta virt. eigenvalues -- 4.33302 4.36833 4.38449 4.39314 4.39709 Beta virt. eigenvalues -- 4.42303 4.42637 4.44865 4.45434 4.46593 Beta virt. eigenvalues -- 4.49658 4.52623 4.54130 4.55388 4.57044 Beta virt. eigenvalues -- 4.57106 4.58086 4.59395 4.60814 4.62345 Beta virt. eigenvalues -- 4.63315 4.64174 4.65294 4.66957 4.69638 Beta virt. eigenvalues -- 4.72142 4.74122 4.74736 4.75378 4.78304 Beta virt. eigenvalues -- 4.81608 4.82337 4.82765 4.86788 4.87568 Beta virt. eigenvalues -- 4.88837 4.91796 4.93375 4.94943 4.96707 Beta virt. eigenvalues -- 4.98272 4.99696 5.00285 5.02860 5.03703 Beta virt. eigenvalues -- 5.04327 5.06479 5.07785 5.08753 5.10012 Beta virt. eigenvalues -- 5.11010 5.12930 5.14023 5.14757 5.15330 Beta virt. eigenvalues -- 5.18626 5.19686 5.21943 5.23432 5.24760 Beta virt. eigenvalues -- 5.26689 5.27327 5.30180 5.30443 5.34097 Beta virt. eigenvalues -- 5.35253 5.37340 5.41408 5.42983 5.44002 Beta virt. eigenvalues -- 5.46573 5.49612 5.51599 5.54186 5.56718 Beta virt. eigenvalues -- 5.57777 5.63169 5.65504 5.67813 5.69921 Beta virt. eigenvalues -- 5.71891 5.75359 5.78540 5.82859 5.85344 Beta virt. eigenvalues -- 5.86641 5.89555 5.93277 5.95099 5.96073 Beta virt. eigenvalues -- 5.98858 6.02705 6.04042 6.06251 6.16258 Beta virt. eigenvalues -- 6.16558 6.23003 6.26892 6.28420 6.33723 Beta virt. eigenvalues -- 6.35394 6.38218 6.42747 6.46732 6.48068 Beta virt. eigenvalues -- 6.49780 6.51378 6.53062 6.56431 6.57482 Beta virt. eigenvalues -- 6.58937 6.62547 6.65729 6.68182 6.69802 Beta virt. eigenvalues -- 6.74765 6.75208 6.75944 6.81461 6.83411 Beta virt. eigenvalues -- 6.86413 6.90536 6.92241 6.95058 6.97282 Beta virt. eigenvalues -- 6.99571 7.02508 7.04066 7.07759 7.08468 Beta virt. eigenvalues -- 7.10453 7.13601 7.14815 7.18020 7.21405 Beta virt. eigenvalues -- 7.25316 7.26107 7.34447 7.37171 7.44199 Beta virt. eigenvalues -- 7.49267 7.53951 7.60910 7.63830 7.72271 Beta virt. eigenvalues -- 7.83281 7.84545 8.00737 8.06247 8.24097 Beta virt. eigenvalues -- 8.36987 8.46239 14.36293 14.87991 15.21163 Beta virt. eigenvalues -- 15.71686 17.25148 17.69061 18.22221 18.71598 Beta virt. eigenvalues -- 19.05730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.271462 0.409559 0.441154 0.397817 -0.378589 -0.154985 2 H 0.409559 0.349150 -0.004932 -0.000783 -0.011911 -0.010125 3 H 0.441154 -0.004932 0.380755 -0.003808 -0.045100 -0.011772 4 H 0.397817 -0.000783 -0.003808 0.433078 -0.024397 -0.012129 5 C -0.378589 -0.011911 -0.045100 -0.024397 5.890033 0.450922 6 H -0.154985 -0.010125 -0.011772 -0.012129 0.450922 0.584355 7 C 0.117067 0.007121 -0.005396 -0.026423 -0.505384 -0.073538 8 H -0.062448 -0.005705 0.000712 -0.043381 -0.059435 0.015698 9 C -0.002610 0.003318 -0.002392 0.014604 0.175340 -0.017202 10 H 0.009011 0.000694 -0.000686 0.002124 -0.012684 -0.028489 11 H 0.006357 -0.000249 0.001300 0.001048 -0.024899 0.002631 12 C -0.001793 0.000988 -0.000891 0.000874 -0.009698 0.003351 13 H 0.000666 0.000269 -0.000069 -0.000107 0.011326 -0.000752 14 H -0.000336 0.000024 -0.000040 -0.000251 -0.003931 0.000398 15 H 0.001239 0.000118 -0.000023 0.000385 -0.003571 -0.000262 16 O 0.071388 -0.005218 0.012481 0.014365 -0.129002 -0.096080 17 O -0.012787 0.001734 -0.001460 -0.002403 -0.059987 -0.003530 18 H 0.001152 -0.000552 -0.000011 -0.000032 -0.004042 -0.000683 19 O -0.016268 -0.003085 0.005116 -0.011323 0.163901 0.002817 20 O -0.002247 -0.001936 0.000346 0.000317 0.004255 -0.001487 7 8 9 10 11 12 1 C 0.117067 -0.062448 -0.002610 0.009011 0.006357 -0.001793 2 H 0.007121 -0.005705 0.003318 0.000694 -0.000249 0.000988 3 H -0.005396 0.000712 -0.002392 -0.000686 0.001300 -0.000891 4 H -0.026423 -0.043381 0.014604 0.002124 0.001048 0.000874 5 C -0.505384 -0.059435 0.175340 -0.012684 -0.024899 -0.009698 6 H -0.073538 0.015698 -0.017202 -0.028489 0.002631 0.003351 7 C 6.470139 0.366967 -0.422144 -0.208532 0.040169 0.024977 8 H 0.366967 0.669608 -0.185889 -0.009377 -0.025744 0.006119 9 C -0.422144 -0.185889 6.431715 0.433930 0.183119 -0.067075 10 H -0.208532 -0.009377 0.433930 0.691154 -0.069997 -0.072379 11 H 0.040169 -0.025744 0.183119 -0.069997 0.464862 -0.016631 12 C 0.024977 0.006119 -0.067075 -0.072379 -0.016631 5.880758 13 H -0.020646 0.003220 0.021776 0.005572 -0.027879 0.328027 14 H 0.014077 0.005268 -0.032404 -0.027071 -0.001360 0.463510 15 H -0.011115 -0.016760 0.013048 -0.003420 0.010666 0.363974 16 O 0.035186 0.046589 0.024858 0.021848 -0.024831 -0.003448 17 O 0.097741 -0.012498 -0.253323 -0.032227 0.059090 0.011649 18 H 0.022201 0.019997 -0.002503 0.003118 -0.000838 -0.002296 19 O -0.396132 -0.062317 0.082661 0.044235 -0.002211 0.001390 20 O -0.136165 0.012138 0.034435 -0.042618 0.012487 -0.010584 13 14 15 16 17 18 1 C 0.000666 -0.000336 0.001239 0.071388 -0.012787 0.001152 2 H 0.000269 0.000024 0.000118 -0.005218 0.001734 -0.000552 3 H -0.000069 -0.000040 -0.000023 0.012481 -0.001460 -0.000011 4 H -0.000107 -0.000251 0.000385 0.014365 -0.002403 -0.000032 5 C 0.011326 -0.003931 -0.003571 -0.129002 -0.059987 -0.004042 6 H -0.000752 0.000398 -0.000262 -0.096080 -0.003530 -0.000683 7 C -0.020646 0.014077 -0.011115 0.035186 0.097741 0.022201 8 H 0.003220 0.005268 -0.016760 0.046589 -0.012498 0.019997 9 C 0.021776 -0.032404 0.013048 0.024858 -0.253323 -0.002503 10 H 0.005572 -0.027071 -0.003420 0.021848 -0.032227 0.003118 11 H -0.027879 -0.001360 0.010666 -0.024831 0.059090 -0.000838 12 C 0.328027 0.463510 0.363974 -0.003448 0.011649 -0.002296 13 H 0.375394 -0.004465 -0.007035 0.007923 0.001774 -0.000246 14 H -0.004465 0.395986 -0.001993 0.001309 0.000043 -0.000054 15 H -0.007035 -0.001993 0.354668 -0.002183 0.001595 -0.002845 16 O 0.007923 0.001309 -0.002183 8.753322 -0.253613 0.000178 17 O 0.001774 0.000043 0.001595 -0.253613 8.991643 -0.000178 18 H -0.000246 -0.000054 -0.002845 0.000178 -0.000178 0.638163 19 O 0.004310 -0.003875 -0.000723 -0.003265 0.004911 0.016429 20 O -0.003528 0.001189 0.014849 -0.001869 0.000155 0.160409 19 20 1 C -0.016268 -0.002247 2 H -0.003085 -0.001936 3 H 0.005116 0.000346 4 H -0.011323 0.000317 5 C 0.163901 0.004255 6 H 0.002817 -0.001487 7 C -0.396132 -0.136165 8 H -0.062317 0.012138 9 C 0.082661 0.034435 10 H 0.044235 -0.042618 11 H -0.002211 0.012487 12 C 0.001390 -0.010584 13 H 0.004310 -0.003528 14 H -0.003875 0.001189 15 H -0.000723 0.014849 16 O -0.003265 -0.001869 17 O 0.004911 0.000155 18 H 0.016429 0.160409 19 O 8.910299 -0.186126 20 O -0.186126 8.448674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011091 -0.002851 0.003258 -0.000049 -0.027467 0.002439 2 H -0.002851 0.000678 -0.000490 -0.000622 0.007539 -0.001312 3 H 0.003258 -0.000490 0.000058 0.000676 -0.008383 0.001345 4 H -0.000049 -0.000622 0.000676 0.000306 -0.005069 0.000480 5 C -0.027467 0.007539 -0.008383 -0.005069 0.149945 -0.027183 6 H 0.002439 -0.001312 0.001345 0.000480 -0.027183 0.007990 7 C 0.020047 -0.003237 0.002313 0.004470 -0.079712 0.031716 8 H -0.001067 0.000240 -0.000142 -0.000318 0.001437 0.000078 9 C -0.012023 0.000747 -0.000554 -0.002389 0.061908 -0.022775 10 H -0.001718 0.000045 -0.000026 -0.000224 0.008043 -0.002625 11 H -0.000284 -0.000086 -0.000131 -0.000077 -0.002477 -0.000757 12 C -0.000330 -0.000110 0.000072 0.000193 -0.001780 0.000427 13 H -0.000302 0.000015 -0.000002 -0.000104 0.001127 -0.000214 14 H 0.000131 0.000001 0.000003 0.000038 -0.000376 -0.000010 15 H -0.000080 -0.000018 0.000002 0.000008 -0.000074 0.000089 16 O 0.003489 -0.000835 0.002360 0.000181 -0.018782 -0.000287 17 O 0.007809 -0.000133 0.000029 0.001336 -0.022604 0.010900 18 H 0.000224 -0.000023 0.000017 0.000017 -0.000706 0.000097 19 O -0.001021 0.000418 -0.000198 -0.000247 0.004631 -0.003580 20 O 0.000470 -0.000090 0.000036 0.000057 -0.001603 0.000362 7 8 9 10 11 12 1 C 0.020047 -0.001067 -0.012023 -0.001718 -0.000284 -0.000330 2 H -0.003237 0.000240 0.000747 0.000045 -0.000086 -0.000110 3 H 0.002313 -0.000142 -0.000554 -0.000026 -0.000131 0.000072 4 H 0.004470 -0.000318 -0.002389 -0.000224 -0.000077 0.000193 5 C -0.079712 0.001437 0.061908 0.008043 -0.002477 -0.001780 6 H 0.031716 0.000078 -0.022775 -0.002625 -0.000757 0.000427 7 C 0.113531 -0.004997 -0.127798 -0.026647 0.003510 0.008660 8 H -0.004997 0.006880 0.004140 -0.000776 0.000995 -0.000780 9 C -0.127798 0.004140 0.769157 0.055339 -0.006373 -0.017088 10 H -0.026647 -0.000776 0.055339 -0.024257 0.001276 0.004082 11 H 0.003510 0.000995 -0.006373 0.001276 -0.095269 0.001313 12 C 0.008660 -0.000780 -0.017088 0.004082 0.001313 0.000667 13 H -0.002173 0.000109 0.006929 0.000194 0.001211 -0.000124 14 H 0.001791 -0.000172 -0.005847 -0.002406 0.002490 0.000552 15 H 0.002291 0.000023 -0.006924 0.001108 -0.000971 0.011600 16 O -0.013750 0.001194 0.036631 0.001842 0.001466 -0.003593 17 O 0.059801 -0.000554 -0.154941 -0.014003 -0.030172 0.003566 18 H 0.000574 -0.000117 0.000205 -0.000221 0.000084 -0.000198 19 O -0.028345 0.003870 0.005908 0.007019 -0.002753 0.000125 20 O 0.006094 -0.001551 -0.001823 -0.001052 0.000420 0.000752 13 14 15 16 17 18 1 C -0.000302 0.000131 -0.000080 0.003489 0.007809 0.000224 2 H 0.000015 0.000001 -0.000018 -0.000835 -0.000133 -0.000023 3 H -0.000002 0.000003 0.000002 0.002360 0.000029 0.000017 4 H -0.000104 0.000038 0.000008 0.000181 0.001336 0.000017 5 C 0.001127 -0.000376 -0.000074 -0.018782 -0.022604 -0.000706 6 H -0.000214 -0.000010 0.000089 -0.000287 0.010900 0.000097 7 C -0.002173 0.001791 0.002291 -0.013750 0.059801 0.000574 8 H 0.000109 -0.000172 0.000023 0.001194 -0.000554 -0.000117 9 C 0.006929 -0.005847 -0.006924 0.036631 -0.154941 0.000205 10 H 0.000194 -0.002406 0.001108 0.001842 -0.014003 -0.000221 11 H 0.001211 0.002490 -0.000971 0.001466 -0.030172 0.000084 12 C -0.000124 0.000552 0.011600 -0.003593 0.003566 -0.000198 13 H 0.001358 0.000550 0.001464 -0.000071 -0.002146 -0.000024 14 H 0.000550 0.004782 -0.000921 -0.000686 0.002361 0.000013 15 H 0.001464 -0.000921 0.011991 -0.000363 0.001166 -0.000049 16 O -0.000071 -0.000686 -0.000363 0.090489 -0.041634 -0.000019 17 O -0.002146 0.002361 0.001166 -0.041634 0.586614 0.000109 18 H -0.000024 0.000013 -0.000049 -0.000019 0.000109 -0.000086 19 O 0.000480 -0.000265 -0.000047 0.001809 -0.003661 0.000375 20 O -0.000085 0.000130 -0.000227 -0.000227 0.000519 0.000035 19 20 1 C -0.001021 0.000470 2 H 0.000418 -0.000090 3 H -0.000198 0.000036 4 H -0.000247 0.000057 5 C 0.004631 -0.001603 6 H -0.003580 0.000362 7 C -0.028345 0.006094 8 H 0.003870 -0.001551 9 C 0.005908 -0.001823 10 H 0.007019 -0.001052 11 H -0.002753 0.000420 12 C 0.000125 0.000752 13 H 0.000480 -0.000085 14 H -0.000265 0.000130 15 H -0.000047 -0.000227 16 O 0.001809 -0.000227 17 O -0.003661 0.000519 18 H 0.000375 0.000035 19 O 0.039439 -0.001862 20 O -0.001862 0.001629 Mulliken charges and spin densities: 1 2 1 C -1.094810 0.001765 2 H 0.271521 -0.000126 3 H 0.234716 0.000243 4 H 0.260424 -0.001337 5 C 0.576852 0.038414 6 H 0.350862 -0.002819 7 C 0.609829 -0.031861 8 H 0.337236 0.008493 9 C -0.433263 0.582428 10 H 0.295794 0.004995 11 H 0.412910 -0.126585 12 C -0.900823 0.008005 13 H 0.304468 0.008193 14 H 0.193974 0.002158 15 H 0.289388 0.020069 16 O -0.469941 0.059216 17 O -0.538330 0.404360 18 H 0.152634 0.000310 19 O -0.550746 0.022094 20 O -0.302695 0.001984 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.328149 0.000545 5 C 0.927714 0.035596 7 C 0.947065 -0.023368 9 C -0.137469 0.587423 12 C -0.112992 0.038425 16 O -0.469941 0.059216 17 O -0.125420 0.277774 19 O -0.550746 0.022094 20 O -0.150061 0.002294 Electronic spatial extent (au): = 1330.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1024 Y= -1.7254 Z= 1.7354 Tot= 3.2263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7895 YY= -51.1024 ZZ= -54.7940 XY= -3.5397 XZ= -2.7237 YZ= -2.0529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8942 YY= 3.7929 ZZ= 0.1013 XY= -3.5397 XZ= -2.7237 YZ= -2.0529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3728 YYY= -8.7276 ZZZ= -2.5236 XYY= -13.6190 XXY= -20.3495 XXZ= 7.6549 XZZ= -1.5354 YZZ= -1.1174 YYZ= 2.9715 XYZ= 7.7769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.7259 YYYY= -656.6670 ZZZZ= -169.3947 XXXY= 37.0367 XXXZ= -23.7987 YYYX= 32.3624 YYYZ= -8.0216 ZZZX= 3.2615 ZZZY= -2.0818 XXYY= -222.7366 XXZZ= -165.6571 YYZZ= -143.7248 XXYZ= -10.7289 YYXZ= -5.4711 ZZXY= 5.1844 N-N= 5.106214195812D+02 E-N=-2.188237635567D+03 KE= 4.949837375503D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00077 -0.86959 -0.31029 -0.29006 2 H(1) -0.00013 -0.57072 -0.20365 -0.19037 3 H(1) 0.00026 1.14672 0.40918 0.38250 4 H(1) -0.00005 -0.22318 -0.07964 -0.07445 5 C(13) -0.00041 -0.46053 -0.16433 -0.15362 6 H(1) 0.00137 6.14575 2.19296 2.05000 7 C(13) 0.01133 12.73248 4.54326 4.24710 8 H(1) 0.00326 14.57659 5.20129 4.86223 9 C(13) 0.06897 77.53680 27.66706 25.86349 10 H(1) -0.00462 -20.64108 -7.36525 -6.88512 11 H(1) -0.02236 -99.94924 -35.66437 -33.33948 12 C(13) -0.00599 -6.73450 -2.40304 -2.24639 13 H(1) 0.00415 18.54186 6.61620 6.18490 14 H(1) 0.00169 7.56083 2.69789 2.52202 15 H(1) 0.01768 79.02853 28.19934 26.36108 16 O(17) 0.02333 -14.14150 -5.04604 -4.71710 17 O(17) 0.03881 -23.52918 -8.39579 -7.84849 18 H(1) -0.00007 -0.31740 -0.11326 -0.10587 19 O(17) 0.02436 -14.76921 -5.27002 -4.92648 20 O(17) -0.00030 0.18130 0.06469 0.06047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001665 0.002946 -0.001281 2 Atom -0.001581 0.003558 -0.001978 3 Atom -0.001001 0.003027 -0.002025 4 Atom -0.001515 0.001540 -0.000026 5 Atom 0.044982 -0.013707 -0.031274 6 Atom -0.003394 0.005901 -0.002507 7 Atom -0.000840 -0.000150 0.000990 8 Atom -0.003618 0.002121 0.001497 9 Atom 0.508087 -0.215111 -0.292976 10 Atom 0.005120 -0.037644 0.032524 11 Atom 0.210068 -0.105182 -0.104886 12 Atom 0.014620 -0.012335 -0.002286 13 Atom -0.005698 -0.004803 0.010501 14 Atom -0.002084 0.007983 -0.005899 15 Atom 0.004134 -0.003174 -0.000960 16 Atom 0.264222 -0.110084 -0.154138 17 Atom 1.703334 -0.921988 -0.781346 18 Atom 0.000809 0.001275 -0.002084 19 Atom -0.044465 0.104640 -0.060174 20 Atom 0.010939 -0.002465 -0.008474 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001592 0.001463 -0.003270 2 Atom -0.000416 -0.000003 -0.001409 3 Atom -0.002127 0.000509 -0.001238 4 Atom -0.001056 0.000695 -0.003325 5 Atom -0.003919 -0.008404 -0.003083 6 Atom -0.000929 -0.000344 0.005733 7 Atom -0.000223 -0.013678 -0.006962 8 Atom 0.001785 -0.001192 -0.008468 9 Atom 0.329345 -0.201660 -0.080914 10 Atom 0.009926 0.023697 -0.009586 11 Atom 0.025391 -0.053116 -0.011392 12 Atom -0.008055 -0.019730 0.009443 13 Atom -0.000139 -0.001018 0.006906 14 Atom -0.006676 -0.002496 0.004715 15 Atom -0.000263 -0.007186 0.003035 16 Atom -0.179304 -0.171234 0.101653 17 Atom -0.250418 -0.628127 0.054553 18 Atom 0.002656 -0.001050 -0.001084 19 Atom 0.024982 0.009752 0.034576 20 Atom 0.007534 0.005595 -0.002229 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.444 -0.159 -0.148 -0.4279 0.3307 0.8412 1 C(13) Bbb -0.0020 -0.274 -0.098 -0.092 0.8569 0.4445 0.2611 Bcc 0.0054 0.719 0.256 0.240 -0.2875 0.8325 -0.4735 Baa -0.0023 -1.243 -0.444 -0.415 0.1373 0.2397 0.9611 2 H(1) Bbb -0.0016 -0.852 -0.304 -0.284 0.9878 0.0385 -0.1507 Bcc 0.0039 2.095 0.747 0.699 -0.0731 0.9701 -0.2315 Baa -0.0023 -1.234 -0.440 -0.412 -0.0328 0.2133 0.9764 3 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 0.9220 0.3836 -0.0529 Bcc 0.0042 2.256 0.805 0.753 -0.3859 0.8985 -0.2093 Baa -0.0027 -1.425 -0.509 -0.475 0.1186 0.6334 0.7647 4 H(1) Bbb -0.0018 -0.943 -0.337 -0.315 0.9711 0.0866 -0.2223 Bcc 0.0044 2.369 0.845 0.790 -0.2070 0.7690 -0.6048 Baa -0.0328 -4.406 -1.572 -1.470 0.1146 0.1810 0.9768 5 C(13) Bbb -0.0133 -1.782 -0.636 -0.594 0.0391 0.9817 -0.1865 Bcc 0.0461 6.187 2.208 2.064 0.9926 -0.0596 -0.1054 Baa -0.0054 -2.891 -1.032 -0.964 -0.0575 -0.4548 0.8887 6 H(1) Bbb -0.0035 -1.850 -0.660 -0.617 0.9951 0.0451 0.0875 Bcc 0.0089 4.741 1.692 1.581 -0.0799 0.8894 0.4500 Baa -0.0153 -2.056 -0.734 -0.686 0.6522 0.3240 0.6853 7 C(13) Bbb -0.0001 -0.015 -0.005 -0.005 -0.4530 0.8915 0.0096 Bcc 0.0154 2.071 0.739 0.691 -0.6078 -0.3167 0.7282 Baa -0.0067 -3.583 -1.279 -1.195 -0.1331 0.6996 0.7020 8 H(1) Bbb -0.0039 -2.071 -0.739 -0.691 0.9801 -0.0122 0.1980 Bcc 0.0106 5.654 2.017 1.886 0.1471 0.7144 -0.6841 Baa -0.3446 -46.246 -16.502 -15.426 -0.1611 0.7841 0.5993 9 C(13) Bbb -0.3393 -45.529 -16.246 -15.187 0.3818 -0.5105 0.7705 Bcc 0.6839 91.775 32.748 30.613 0.9101 0.3529 -0.2171 Baa -0.0430 -22.930 -8.182 -7.649 -0.2963 0.9314 0.2113 10 H(1) Bbb -0.0034 -1.791 -0.639 -0.597 0.8195 0.3616 -0.4446 Bcc 0.0463 24.721 8.821 8.246 0.4905 -0.0414 0.8704 Baa -0.1183 -63.095 -22.514 -21.046 0.0925 0.5460 0.8327 11 H(1) Bbb -0.1027 -54.822 -19.562 -18.287 -0.1575 0.8338 -0.5292 Bcc 0.2210 117.917 42.076 39.333 0.9832 0.0822 -0.1631 Baa -0.0188 -2.522 -0.900 -0.841 -0.2300 0.7006 -0.6755 12 C(13) Bbb -0.0121 -1.629 -0.581 -0.543 0.5637 0.6617 0.4944 Bcc 0.0309 4.151 1.481 1.385 0.7934 -0.2671 -0.5471 Baa -0.0075 -3.996 -1.426 -1.333 -0.1341 0.9226 -0.3617 13 H(1) Bbb -0.0057 -3.051 -1.089 -1.018 0.9896 0.1441 0.0007 Bcc 0.0132 7.048 2.515 2.351 -0.0528 0.3578 0.9323 Baa -0.0074 -3.962 -1.414 -1.322 0.1777 -0.2168 0.9599 14 H(1) Bbb -0.0054 -2.883 -1.029 -0.962 0.8848 0.4622 -0.0594 Bcc 0.0128 6.845 2.443 2.283 -0.4308 0.8599 0.2739 Baa -0.0074 -3.945 -1.408 -1.316 0.4489 -0.5031 0.7385 15 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.4124 0.8498 0.3283 Bcc 0.0095 5.081 1.813 1.695 0.7928 -0.1572 -0.5889 Baa -0.2382 17.232 6.149 5.748 0.0968 -0.5322 0.8411 16 O(17) Bbb -0.1675 12.119 4.324 4.042 0.4860 0.7627 0.4267 Bcc 0.4056 -29.351 -10.473 -9.790 0.8686 -0.3675 -0.3324 Baa -0.9470 68.526 24.452 22.858 0.1540 0.9501 0.2711 17 O(17) Bbb -0.9295 67.261 24.000 22.436 0.1946 -0.2982 0.9345 Bcc 1.8766 -135.787 -48.452 -45.294 0.9687 -0.0912 -0.2308 Baa -0.0025 -1.310 -0.467 -0.437 0.1968 0.1417 0.9702 18 H(1) Bbb -0.0016 -0.866 -0.309 -0.289 0.7274 -0.6846 -0.0475 Bcc 0.0041 2.176 0.776 0.726 0.6574 0.7150 -0.2378 Baa -0.0682 4.936 1.761 1.646 -0.2268 -0.1594 0.9608 19 O(17) Bbb -0.0477 3.454 1.233 1.152 0.9603 -0.2013 0.1933 Bcc 0.1160 -8.390 -2.994 -2.799 0.1626 0.9665 0.1987 Baa -0.0121 0.877 0.313 0.293 -0.3485 0.4605 0.8164 20 O(17) Bbb -0.0030 0.215 0.077 0.072 -0.2169 0.8077 -0.5482 Bcc 0.0151 -1.092 -0.390 -0.364 0.9118 0.3682 0.1816 --------------------------------------------------------------------------------- 1\1\GINC-NODE218\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.6035268071,-1.8164774015,0.6032528449\H,0.9773433429,- 2.6781408661,0.3788352828\H,2.631997884,-2.0525446828,0.3376045528\H,1 .5558630754,-1.6170711526,1.6740427139\C,1.1173875638,-0.618799384,-0. 1796047538\H,1.23411358,-0.7709853397,-1.2556766991\C,-0.371715796,-0. 2785226816,0.1024377176\H,-0.5519929398,-0.4146203326,1.1748698558\C,- 0.7414064451,1.1259470717,-0.3083944162\H,-1.2303887759,1.1585277706,- 1.2790379521\H,0.4728331797,1.6017219932,-0.5928291149\C,-1.3222278883 ,2.0281327843,0.7412935819\H,-0.6805263611,2.0689673375,1.6224818511\H ,-1.4564626528,3.0417128129,0.3677970319\H,-2.2999566341,1.6508807547, 1.0568938945\O,1.8953781387,0.4921534631,0.2145214413\O,1.6565951256,1 .5254353514,-0.6805189455\H,-2.6351313566,-1.9019787621,0.2158285046\O ,-1.0897375781,-1.2663350954,-0.6225821615\O,-2.4727052696,-1.11426964 11,-0.3130872298\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8186927\S 2=0.758384\S2-1=0.\S2A=0.75004\RMSD=5.128e-09\RMSF=1.687e-06\Dipole=-0 .8057906,-0.7352176,0.6490749\Quadrupole=-2.4777788,2.5653262,-0.08754 74,-2.8554067,-2.0534253,-1.6710029\PG=C01 [X(C5H11O4)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 6 days 6 hours 19 minutes 39.8 seconds. File lengths (MBytes): RWF= 1343 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 17:26:56 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6035268071,-1.8164774015,0.6032528449 H,0,0.9773433429,-2.6781408661,0.3788352828 H,0,2.631997884,-2.0525446828,0.3376045528 H,0,1.5558630754,-1.6170711526,1.6740427139 C,0,1.1173875638,-0.618799384,-0.1796047538 H,0,1.23411358,-0.7709853397,-1.2556766991 C,0,-0.371715796,-0.2785226816,0.1024377176 H,0,-0.5519929398,-0.4146203326,1.1748698558 C,0,-0.7414064451,1.1259470717,-0.3083944162 H,0,-1.2303887759,1.1585277706,-1.2790379521 H,0,0.4728331797,1.6017219932,-0.5928291149 C,0,-1.3222278883,2.0281327843,0.7412935819 H,0,-0.6805263611,2.0689673375,1.6224818511 H,0,-1.4564626528,3.0417128129,0.3677970319 H,0,-2.2999566341,1.6508807547,1.0568938945 O,0,1.8953781387,0.4921534631,0.2145214413 O,0,1.6565951256,1.5254353514,-0.6805189455 H,0,-2.6351313566,-1.9019787621,0.2158285046 O,0,-1.0897375781,-1.2663350954,-0.6225821615 O,0,-2.4727052696,-1.1142696411,-0.3130872298 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5112 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.093 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.096 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5093 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4202 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.501 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1895 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3877 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9626 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4253 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7624 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7909 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6032 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7098 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4583 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.474 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4264 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.8274 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.5562 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1579 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.9907 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.7633 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9488 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.9074 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 103.8638 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9757 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.2692 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.6087 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.3969 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.6274 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.6093 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.0864 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5573 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 109.886 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.3527 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.787 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.0434 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.1145 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.8721 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.7881 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.2873 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.733 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 57.1647 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 175.8733 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.0874 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 176.9851 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -64.3064 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.4016 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -62.7006 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 56.0079 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 39.9696 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 161.754 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -75.9587 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 163.6921 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -74.5234 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 47.7639 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -78.6183 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 43.1662 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 165.4535 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 167.8339 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.8974 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -70.2528 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 98.5953 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -123.3867 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -140.7698 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -2.7519 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -18.6472 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 119.3708 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 174.2387 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 59.2443 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -63.2765 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 53.1316 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 174.141 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -66.0539 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -170.1679 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -49.1586 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 70.6465 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 55.4908 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -109.6613 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603527 -1.816477 0.603253 2 1 0 0.977343 -2.678141 0.378835 3 1 0 2.631998 -2.052545 0.337605 4 1 0 1.555863 -1.617071 1.674043 5 6 0 1.117388 -0.618799 -0.179605 6 1 0 1.234114 -0.770985 -1.255677 7 6 0 -0.371716 -0.278523 0.102438 8 1 0 -0.551993 -0.414620 1.174870 9 6 0 -0.741406 1.125947 -0.308394 10 1 0 -1.230389 1.158528 -1.279038 11 1 0 0.472833 1.601722 -0.592829 12 6 0 -1.322228 2.028133 0.741294 13 1 0 -0.680526 2.068967 1.622482 14 1 0 -1.456463 3.041713 0.367797 15 1 0 -2.299957 1.650881 1.056894 16 8 0 1.895378 0.492153 0.214521 17 8 0 1.656595 1.525435 -0.680519 18 1 0 -2.635131 -1.901979 0.215829 19 8 0 -1.089738 -1.266335 -0.622582 20 8 0 -2.472705 -1.114270 -0.313087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.088140 1.769450 0.000000 4 H 1.090241 1.771473 1.770246 0.000000 5 C 1.511168 2.138307 2.148761 2.150539 0.000000 6 H 2.164518 2.524837 2.476897 3.066372 1.093031 7 C 2.552979 2.766681 3.496391 2.824396 1.553308 8 H 2.634049 2.845359 3.677174 2.477523 2.159426 9 C 3.871392 4.230540 4.679742 4.090434 2.552615 10 H 4.519375 4.726801 5.276604 4.918113 3.143199 11 H 3.793833 4.417679 4.345269 4.083172 2.348812 12 C 4.833231 5.250563 5.696560 4.737187 3.715646 13 H 4.620867 5.179790 5.441561 4.311725 3.701905 14 H 5.746389 6.216129 6.532066 5.699531 4.508182 15 H 5.240758 5.471827 6.209421 5.091928 4.284696 16 O 2.359251 3.304626 2.652027 2.587335 1.412381 17 O 3.580400 4.387900 3.845767 3.928034 2.267025 18 H 4.257186 3.698509 5.270688 4.446571 3.985513 19 O 3.009817 2.696082 3.923187 3.520895 2.342420 20 O 4.236560 3.850621 5.230846 4.520051 3.626579 6 7 8 9 10 6 H 0.000000 7 C 2.160019 0.000000 8 H 3.037224 1.095962 0.000000 9 C 2.897995 1.509301 2.146928 0.000000 10 H 3.130070 2.170463 2.992771 1.087343 0.000000 11 H 2.578499 2.175311 2.870656 1.334782 1.888986 12 C 4.284604 2.575319 2.597748 1.501045 2.201451 13 H 4.473810 2.813647 2.526873 2.149716 3.090318 14 H 4.940803 3.503007 3.662741 2.153764 2.511884 15 H 4.868580 2.889930 2.708429 2.137439 2.615906 16 O 2.047992 2.397127 2.781031 2.761841 3.527775 17 O 2.404755 2.825125 3.476226 2.459366 2.971115 18 H 4.291332 2.787744 2.733397 3.609618 3.684376 19 O 2.458956 1.420205 2.060442 2.437840 2.516084 20 O 3.840160 2.298976 2.528371 2.831252 2.764420 11 12 13 14 15 11 H 0.000000 12 C 2.276830 0.000000 13 H 2.540897 1.090844 0.000000 14 H 2.592018 1.088514 1.767072 0.000000 15 H 3.226820 1.094475 1.765571 1.766565 0.000000 16 O 1.976510 3.604124 3.332263 4.214093 4.433179 17 O 1.189454 3.338808 3.325865 3.617899 4.323036 18 H 4.752819 4.176794 4.644089 5.084530 3.666407 19 O 3.266231 3.573196 4.041288 4.435608 3.577068 20 O 4.016349 3.508562 4.134166 4.332268 3.090752 16 17 18 19 20 16 O 0.000000 17 O 1.387727 0.000000 18 H 5.124196 5.565027 0.000000 19 O 3.564259 3.916591 1.869550 0.000000 20 O 4.683921 4.914689 0.962611 1.425311 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 1.521867 -1.891321 0.614848 2 1 0 0.842843 -2.719955 0.421909 3 1 0 2.527910 -2.188659 0.325856 4 1 0 1.514953 -1.673026 1.682989 5 6 0 1.081536 -0.680562 -0.174961 6 1 0 1.159855 -0.855663 -1.251029 7 6 0 -0.378014 -0.253156 0.140958 8 1 0 -0.535869 -0.362351 1.219981 9 6 0 -0.680359 1.163282 -0.283636 10 1 0 -1.193410 1.208166 -1.241278 11 1 0 0.550102 1.565898 -0.608457 12 6 0 -1.180964 2.112685 0.765729 13 1 0 -0.513883 2.131162 1.628633 14 1 0 -1.268980 3.126292 0.378797 15 1 0 -2.169038 1.795670 1.113707 16 8 0 1.930605 0.391069 0.179312 17 8 0 1.724926 1.422132 -0.726443 18 1 0 -2.724084 -1.745441 0.342348 19 8 0 -1.169535 -1.210327 -0.547736 20 8 0 -2.532846 -0.976331 -0.204019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8696968 1.3774224 0.9062231 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6330405524 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 510.6214195812 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts18.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 = 0.7584 S= 0.5042 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) = -497.818692684 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.96488750D+02 **** Warning!!: The largest beta MO coefficient is 0.96434147D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.88D+01 3.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D+01 4.62D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.61D-01 1.34D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-02 1.49D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.94D-04 1.29D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.40D-06 1.16D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.60D-08 1.16D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.54D-10 1.14D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.61D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.93D-14 1.16D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.05D-15 2.81D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.71D-15 6.05D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-15 4.27D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-15 3.20D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.81D-15 5.36D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-15 3.39D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 5.48D-15 4.85D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 3.95D-15 3.94D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 7.24D-15 5.58D-09. 2 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 63 vectors. Isotropic polarizability for W= 0.000000 89.62 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) (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) 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) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32967 -19.32502 -19.32456 -19.31026 -10.35804 Alpha occ. eigenvalues -- -10.35706 -10.31276 -10.28941 -10.28931 -1.25520 Alpha occ. eigenvalues -- -1.25042 -1.04023 -0.99816 -0.90586 -0.85402 Alpha occ. eigenvalues -- -0.79419 -0.71771 -0.70581 -0.64521 -0.62995 Alpha occ. eigenvalues -- -0.59375 -0.58144 -0.56317 -0.54344 -0.53460 Alpha occ. eigenvalues -- -0.50778 -0.50260 -0.48854 -0.48535 -0.46106 Alpha occ. eigenvalues -- -0.45368 -0.44367 -0.41903 -0.40728 -0.37394 Alpha occ. eigenvalues -- -0.35541 -0.30708 Alpha virt. eigenvalues -- 0.02527 0.03476 0.03929 0.04024 0.05363 Alpha virt. eigenvalues -- 0.05628 0.05736 0.06160 0.06863 0.07785 Alpha virt. eigenvalues -- 0.07998 0.09255 0.10183 0.10299 0.11195 Alpha virt. eigenvalues -- 0.11482 0.11836 0.12534 0.12682 0.13018 Alpha virt. eigenvalues -- 0.13436 0.13851 0.14309 0.14935 0.15059 Alpha virt. eigenvalues -- 0.15339 0.15907 0.16201 0.16865 0.17832 Alpha virt. eigenvalues -- 0.18357 0.18957 0.19556 0.20217 0.20359 Alpha virt. eigenvalues -- 0.21143 0.22068 0.22435 0.22756 0.23129 Alpha virt. eigenvalues -- 0.23941 0.24447 0.24750 0.25146 0.25243 Alpha virt. eigenvalues -- 0.25600 0.26574 0.26944 0.27814 0.28067 Alpha virt. eigenvalues -- 0.28358 0.28696 0.29076 0.29746 0.31004 Alpha virt. eigenvalues -- 0.31418 0.31784 0.32043 0.32749 0.33016 Alpha virt. eigenvalues -- 0.34323 0.34633 0.35170 0.35529 0.35788 Alpha virt. eigenvalues -- 0.36816 0.36952 0.37411 0.38125 0.38417 Alpha virt. eigenvalues -- 0.38902 0.39086 0.39571 0.40031 0.40138 Alpha virt. eigenvalues -- 0.40529 0.41259 0.41917 0.42329 0.42639 Alpha virt. eigenvalues -- 0.43034 0.43265 0.43831 0.44495 0.44757 Alpha virt. eigenvalues -- 0.44944 0.45583 0.45881 0.45978 0.47246 Alpha virt. eigenvalues -- 0.47486 0.48645 0.49492 0.49824 0.50462 Alpha virt. eigenvalues -- 0.51069 0.51317 0.51961 0.53058 0.53328 Alpha virt. eigenvalues -- 0.53484 0.53702 0.53992 0.54488 0.55170 Alpha virt. eigenvalues -- 0.56679 0.57017 0.57051 0.58378 0.58680 Alpha virt. eigenvalues -- 0.59028 0.59495 0.59702 0.60542 0.61610 Alpha virt. eigenvalues -- 0.62533 0.62774 0.63297 0.64752 0.65372 Alpha virt. eigenvalues -- 0.65493 0.66943 0.67429 0.67891 0.68573 Alpha virt. eigenvalues -- 0.70625 0.71525 0.71763 0.73161 0.73673 Alpha virt. eigenvalues -- 0.74245 0.74481 0.75763 0.76618 0.77434 Alpha virt. eigenvalues -- 0.78074 0.78554 0.78962 0.79817 0.80220 Alpha virt. eigenvalues -- 0.81182 0.81257 0.81983 0.82136 0.82904 Alpha virt. eigenvalues -- 0.83900 0.84162 0.84995 0.86061 0.86354 Alpha virt. eigenvalues -- 0.87330 0.87651 0.88097 0.88451 0.89726 Alpha virt. eigenvalues -- 0.90120 0.90932 0.91459 0.92322 0.92929 Alpha virt. eigenvalues -- 0.93219 0.94111 0.94481 0.94944 0.95308 Alpha virt. eigenvalues -- 0.95961 0.97421 0.97763 0.98181 0.98909 Alpha virt. eigenvalues -- 0.99419 1.00076 1.00789 1.00894 1.01579 Alpha virt. eigenvalues -- 1.01964 1.02368 1.03111 1.04677 1.05051 Alpha virt. eigenvalues -- 1.05611 1.06295 1.07404 1.07975 1.08097 Alpha virt. eigenvalues -- 1.08807 1.09932 1.10770 1.11818 1.12423 Alpha virt. eigenvalues -- 1.13064 1.13373 1.13608 1.14634 1.15082 Alpha virt. eigenvalues -- 1.16619 1.17112 1.17262 1.18102 1.19311 Alpha virt. eigenvalues -- 1.19870 1.20133 1.21879 1.22107 1.22862 Alpha virt. eigenvalues -- 1.24575 1.25311 1.25549 1.26603 1.27312 Alpha virt. eigenvalues -- 1.27739 1.28121 1.28881 1.29879 1.30529 Alpha virt. eigenvalues -- 1.31564 1.31970 1.32647 1.33644 1.35078 Alpha virt. eigenvalues -- 1.35460 1.35626 1.36426 1.36781 1.37700 Alpha virt. eigenvalues -- 1.39706 1.41371 1.41946 1.42346 1.43266 Alpha virt. eigenvalues -- 1.43817 1.44364 1.45373 1.45689 1.47787 Alpha virt. eigenvalues -- 1.48582 1.49443 1.49990 1.50817 1.51070 Alpha virt. eigenvalues -- 1.51485 1.52241 1.53578 1.54411 1.54955 Alpha virt. eigenvalues -- 1.55619 1.56043 1.56400 1.57139 1.57681 Alpha virt. eigenvalues -- 1.58646 1.58976 1.60218 1.60465 1.61313 Alpha virt. eigenvalues -- 1.61599 1.62919 1.63075 1.63583 1.63911 Alpha virt. eigenvalues -- 1.64771 1.66069 1.66523 1.68140 1.68820 Alpha virt. eigenvalues -- 1.69478 1.70363 1.70971 1.72067 1.72522 Alpha virt. eigenvalues -- 1.73030 1.74544 1.75154 1.76039 1.76784 Alpha virt. eigenvalues -- 1.77459 1.77790 1.78534 1.79814 1.80953 Alpha virt. eigenvalues -- 1.82872 1.83631 1.84358 1.84914 1.85138 Alpha virt. eigenvalues -- 1.86280 1.86934 1.87935 1.89712 1.90203 Alpha virt. eigenvalues -- 1.91205 1.91841 1.91924 1.92556 1.95165 Alpha virt. eigenvalues -- 1.95929 1.97640 1.98754 1.99243 2.00090 Alpha virt. eigenvalues -- 2.02536 2.04123 2.04494 2.06244 2.07474 Alpha virt. eigenvalues -- 2.07984 2.08535 2.08943 2.10022 2.10859 Alpha virt. eigenvalues -- 2.12512 2.13308 2.13799 2.15164 2.16161 Alpha virt. eigenvalues -- 2.17161 2.17775 2.18318 2.20189 2.22055 Alpha virt. eigenvalues -- 2.22366 2.23510 2.24027 2.25487 2.27256 Alpha virt. eigenvalues -- 2.29336 2.30940 2.31663 2.32127 2.32374 Alpha virt. eigenvalues -- 2.34817 2.35894 2.38112 2.38794 2.39084 Alpha virt. eigenvalues -- 2.41062 2.42005 2.43020 2.43954 2.46029 Alpha virt. eigenvalues -- 2.46559 2.47072 2.50988 2.51221 2.53464 Alpha virt. eigenvalues -- 2.54224 2.55601 2.58273 2.59536 2.61420 Alpha virt. eigenvalues -- 2.62660 2.63357 2.64769 2.68594 2.69273 Alpha virt. eigenvalues -- 2.70295 2.73264 2.74046 2.78081 2.78826 Alpha virt. eigenvalues -- 2.80365 2.80955 2.82392 2.82901 2.84297 Alpha virt. eigenvalues -- 2.85672 2.89011 2.90463 2.92214 2.92757 Alpha virt. eigenvalues -- 2.94412 2.96373 2.99147 3.01168 3.01433 Alpha virt. eigenvalues -- 3.03856 3.07461 3.08036 3.11151 3.11730 Alpha virt. eigenvalues -- 3.15990 3.17042 3.17927 3.21150 3.21778 Alpha virt. eigenvalues -- 3.23769 3.24623 3.25223 3.26533 3.29021 Alpha virt. eigenvalues -- 3.30376 3.31785 3.32866 3.34057 3.35964 Alpha virt. eigenvalues -- 3.38847 3.39649 3.40558 3.41491 3.41918 Alpha virt. eigenvalues -- 3.44587 3.44855 3.46458 3.48748 3.49590 Alpha virt. eigenvalues -- 3.50850 3.51139 3.52100 3.53779 3.55855 Alpha virt. eigenvalues -- 3.56555 3.58833 3.60174 3.60653 3.61837 Alpha virt. eigenvalues -- 3.62581 3.64645 3.65113 3.66995 3.68323 Alpha virt. eigenvalues -- 3.69657 3.71378 3.72195 3.72318 3.72942 Alpha virt. eigenvalues -- 3.75025 3.76142 3.76618 3.77850 3.80181 Alpha virt. eigenvalues -- 3.81630 3.83478 3.83979 3.86488 3.88856 Alpha virt. eigenvalues -- 3.90500 3.91382 3.92961 3.94663 3.95726 Alpha virt. eigenvalues -- 3.97057 3.98669 3.99866 4.00480 4.01361 Alpha virt. eigenvalues -- 4.02864 4.03665 4.04917 4.06457 4.07367 Alpha virt. eigenvalues -- 4.09136 4.10507 4.11365 4.12512 4.13181 Alpha virt. eigenvalues -- 4.14565 4.16136 4.17815 4.19760 4.20038 Alpha virt. eigenvalues -- 4.21046 4.23607 4.24105 4.25808 4.27388 Alpha virt. eigenvalues -- 4.28761 4.30015 4.31163 4.32957 4.33109 Alpha virt. eigenvalues -- 4.36570 4.38220 4.39088 4.39550 4.42082 Alpha virt. eigenvalues -- 4.42360 4.44641 4.45282 4.46457 4.49498 Alpha virt. eigenvalues -- 4.52292 4.53879 4.55066 4.56783 4.56932 Alpha virt. eigenvalues -- 4.57858 4.58941 4.60656 4.61954 4.63102 Alpha virt. eigenvalues -- 4.64018 4.64938 4.66696 4.69414 4.71977 Alpha virt. eigenvalues -- 4.73774 4.74402 4.75183 4.77971 4.81347 Alpha virt. eigenvalues -- 4.82103 4.82535 4.86588 4.87301 4.88744 Alpha virt. eigenvalues -- 4.91502 4.92981 4.94816 4.96429 4.98047 Alpha virt. eigenvalues -- 4.99463 5.00134 5.02662 5.03528 5.04218 Alpha virt. eigenvalues -- 5.06330 5.07620 5.08320 5.09764 5.10788 Alpha virt. eigenvalues -- 5.12668 5.13598 5.14566 5.15319 5.18474 Alpha virt. eigenvalues -- 5.19349 5.21830 5.23187 5.24638 5.26437 Alpha virt. eigenvalues -- 5.27084 5.29928 5.30031 5.33891 5.35076 Alpha virt. eigenvalues -- 5.37086 5.41235 5.42656 5.43823 5.46296 Alpha virt. eigenvalues -- 5.49107 5.51449 5.54023 5.56382 5.57530 Alpha virt. eigenvalues -- 5.63112 5.65124 5.67664 5.69570 5.71466 Alpha virt. eigenvalues -- 5.74574 5.78084 5.82655 5.84834 5.86103 Alpha virt. eigenvalues -- 5.89351 5.92965 5.94959 5.95842 5.98647 Alpha virt. eigenvalues -- 6.02416 6.03733 6.06128 6.15959 6.16408 Alpha virt. eigenvalues -- 6.22562 6.26554 6.28201 6.33282 6.34990 Alpha virt. eigenvalues -- 6.37503 6.42686 6.45619 6.47614 6.49602 Alpha virt. eigenvalues -- 6.51241 6.52988 6.56073 6.57290 6.58577 Alpha virt. eigenvalues -- 6.61503 6.65511 6.67636 6.69554 6.73037 Alpha virt. eigenvalues -- 6.74744 6.75767 6.81352 6.82906 6.85704 Alpha virt. eigenvalues -- 6.89645 6.91775 6.94846 6.97146 6.99108 Alpha virt. eigenvalues -- 7.02063 7.03366 7.06553 7.08034 7.10166 Alpha virt. eigenvalues -- 7.12594 7.13687 7.17081 7.20381 7.23505 Alpha virt. eigenvalues -- 7.25850 7.34062 7.36273 7.42892 7.48978 Alpha virt. eigenvalues -- 7.52531 7.59693 7.62953 7.72128 7.82844 Alpha virt. eigenvalues -- 7.83549 7.98448 8.04805 8.24032 8.36918 Alpha virt. eigenvalues -- 8.45706 14.34887 14.87886 15.20939 15.71643 Alpha virt. eigenvalues -- 17.24694 17.69016 18.22181 18.71111 19.05553 Beta occ. eigenvalues -- -19.32898 -19.32453 -19.32326 -19.29931 -10.35819 Beta occ. eigenvalues -- -10.35667 -10.30546 -10.28943 -10.28942 -1.25236 Beta occ. eigenvalues -- -1.23940 -1.03806 -0.98064 -0.89349 -0.84830 Beta occ. eigenvalues -- -0.79204 -0.70974 -0.69753 -0.63907 -0.61943 Beta occ. eigenvalues -- -0.58730 -0.57461 -0.55756 -0.53542 -0.52414 Beta occ. eigenvalues -- -0.49942 -0.49536 -0.48684 -0.48136 -0.45551 Beta occ. eigenvalues -- -0.44550 -0.43070 -0.40546 -0.39948 -0.36997 Beta occ. eigenvalues -- -0.33820 Beta virt. eigenvalues -- -0.04645 0.02583 0.03569 0.03973 0.04084 Beta virt. eigenvalues -- 0.05484 0.05678 0.05827 0.06249 0.06964 Beta virt. eigenvalues -- 0.07840 0.08166 0.09379 0.10234 0.10428 Beta virt. eigenvalues -- 0.11266 0.11608 0.11914 0.12629 0.12774 Beta virt. eigenvalues -- 0.13166 0.13630 0.14062 0.14426 0.15028 Beta virt. eigenvalues -- 0.15223 0.15398 0.16009 0.16250 0.17001 Beta virt. eigenvalues -- 0.18040 0.18445 0.19159 0.19677 0.20342 Beta virt. eigenvalues -- 0.20479 0.21380 0.22270 0.22523 0.22952 Beta virt. eigenvalues -- 0.23229 0.24112 0.24558 0.24916 0.25234 Beta virt. eigenvalues -- 0.25357 0.25774 0.26744 0.27141 0.27946 Beta virt. eigenvalues -- 0.28211 0.28458 0.28814 0.29405 0.30076 Beta virt. eigenvalues -- 0.31160 0.31478 0.31873 0.32185 0.32917 Beta virt. eigenvalues -- 0.33138 0.34444 0.34724 0.35250 0.35605 Beta virt. eigenvalues -- 0.35894 0.36868 0.37180 0.37579 0.38179 Beta virt. eigenvalues -- 0.38552 0.39048 0.39213 0.39772 0.40099 Beta virt. eigenvalues -- 0.40199 0.40644 0.41382 0.42083 0.42671 Beta virt. eigenvalues -- 0.42770 0.43184 0.43392 0.43929 0.44611 Beta virt. eigenvalues -- 0.44971 0.45191 0.45871 0.46025 0.46162 Beta virt. eigenvalues -- 0.47361 0.47722 0.48843 0.49617 0.50005 Beta virt. eigenvalues -- 0.50572 0.51178 0.51389 0.52055 0.53145 Beta virt. eigenvalues -- 0.53404 0.53639 0.53787 0.54239 0.54585 Beta virt. eigenvalues -- 0.55280 0.56854 0.57100 0.57437 0.58463 Beta virt. eigenvalues -- 0.58766 0.59097 0.59552 0.59966 0.60616 Beta virt. eigenvalues -- 0.61741 0.62708 0.63075 0.63403 0.64813 Beta virt. eigenvalues -- 0.65444 0.65591 0.67065 0.67561 0.67926 Beta virt. eigenvalues -- 0.68680 0.70835 0.71617 0.71830 0.73236 Beta virt. eigenvalues -- 0.73707 0.74325 0.74624 0.75811 0.76654 Beta virt. eigenvalues -- 0.77544 0.78153 0.78628 0.79180 0.79871 Beta virt. eigenvalues -- 0.80343 0.81286 0.81310 0.82083 0.82221 Beta virt. eigenvalues -- 0.83113 0.83960 0.84278 0.85106 0.86130 Beta virt. eigenvalues -- 0.86465 0.87380 0.87716 0.88146 0.88520 Beta virt. eigenvalues -- 0.89791 0.90221 0.91025 0.91516 0.92432 Beta virt. eigenvalues -- 0.93161 0.93414 0.94171 0.94597 0.95053 Beta virt. eigenvalues -- 0.95442 0.96118 0.97504 0.97895 0.98286 Beta virt. eigenvalues -- 0.98958 0.99456 1.00156 1.00827 1.00950 Beta virt. eigenvalues -- 1.01690 1.02088 1.02540 1.03250 1.04746 Beta virt. eigenvalues -- 1.05089 1.05683 1.06412 1.07538 1.08082 Beta virt. eigenvalues -- 1.08203 1.08878 1.10110 1.10839 1.11926 Beta virt. eigenvalues -- 1.12498 1.13151 1.13498 1.13680 1.14693 Beta virt. eigenvalues -- 1.15190 1.16698 1.17227 1.17344 1.18183 Beta virt. eigenvalues -- 1.19383 1.19976 1.20228 1.21916 1.22208 Beta virt. eigenvalues -- 1.23062 1.24620 1.25385 1.25606 1.26720 Beta virt. eigenvalues -- 1.27329 1.27789 1.28150 1.28937 1.29920 Beta virt. eigenvalues -- 1.30546 1.31721 1.32113 1.32727 1.33723 Beta virt. eigenvalues -- 1.35106 1.35564 1.35802 1.36470 1.36872 Beta virt. eigenvalues -- 1.37786 1.39817 1.41444 1.41983 1.42411 Beta virt. eigenvalues -- 1.43402 1.43889 1.44456 1.45445 1.45806 Beta virt. eigenvalues -- 1.47886 1.48722 1.49681 1.50089 1.50993 Beta virt. eigenvalues -- 1.51202 1.51623 1.52323 1.53727 1.54525 Beta virt. eigenvalues -- 1.55055 1.55693 1.56156 1.56460 1.57256 Beta virt. eigenvalues -- 1.57810 1.58733 1.59042 1.60300 1.60644 Beta virt. eigenvalues -- 1.61410 1.61700 1.62997 1.63153 1.63738 Beta virt. eigenvalues -- 1.63959 1.64859 1.66333 1.66777 1.68351 Beta virt. eigenvalues -- 1.68973 1.69632 1.70494 1.71264 1.72227 Beta virt. eigenvalues -- 1.72701 1.73123 1.74741 1.75333 1.76097 Beta virt. eigenvalues -- 1.76932 1.77595 1.78154 1.78764 1.80007 Beta virt. eigenvalues -- 1.81056 1.83022 1.83747 1.84475 1.85051 Beta virt. eigenvalues -- 1.85328 1.86362 1.87068 1.88077 1.89937 Beta virt. eigenvalues -- 1.90460 1.91494 1.91942 1.92146 1.92719 Beta virt. eigenvalues -- 1.95356 1.96082 1.97802 1.98949 1.99386 Beta virt. eigenvalues -- 2.00374 2.02714 2.04374 2.04807 2.06339 Beta virt. eigenvalues -- 2.07581 2.08099 2.08678 2.09092 2.10210 Beta virt. eigenvalues -- 2.10946 2.12649 2.13473 2.13946 2.15303 Beta virt. eigenvalues -- 2.16452 2.17449 2.18122 2.18481 2.20395 Beta virt. eigenvalues -- 2.22171 2.22570 2.23697 2.24131 2.25643 Beta virt. eigenvalues -- 2.27619 2.29627 2.31202 2.31816 2.32368 Beta virt. eigenvalues -- 2.32795 2.35027 2.36191 2.38321 2.39030 Beta virt. eigenvalues -- 2.39292 2.41335 2.42174 2.43220 2.44210 Beta virt. eigenvalues -- 2.46189 2.46763 2.47258 2.51424 2.51692 Beta virt. eigenvalues -- 2.53702 2.54389 2.55993 2.58703 2.59729 Beta virt. eigenvalues -- 2.61768 2.62960 2.63650 2.64977 2.68839 Beta virt. eigenvalues -- 2.69424 2.70526 2.73525 2.74163 2.78292 Beta virt. eigenvalues -- 2.78961 2.80867 2.81150 2.82630 2.83221 Beta virt. eigenvalues -- 2.84541 2.85897 2.89465 2.90740 2.92429 Beta virt. eigenvalues -- 2.92895 2.94878 2.96715 2.99289 3.01547 Beta virt. eigenvalues -- 3.02016 3.04103 3.07770 3.08193 3.11290 Beta virt. eigenvalues -- 3.11910 3.16194 3.17423 3.18069 3.21306 Beta virt. eigenvalues -- 3.22023 3.23978 3.24842 3.25539 3.26787 Beta virt. eigenvalues -- 3.29278 3.30637 3.32022 3.33195 3.34264 Beta virt. eigenvalues -- 3.36373 3.39050 3.40002 3.40795 3.41887 Beta virt. eigenvalues -- 3.42186 3.44743 3.45227 3.46666 3.49001 Beta virt. eigenvalues -- 3.49818 3.51123 3.51342 3.52746 3.53966 Beta virt. eigenvalues -- 3.56041 3.56772 3.59114 3.60406 3.61159 Beta virt. eigenvalues -- 3.62322 3.62840 3.64955 3.65461 3.67137 Beta virt. eigenvalues -- 3.68879 3.69887 3.71655 3.72406 3.72510 Beta virt. eigenvalues -- 3.73193 3.75310 3.76367 3.76916 3.78503 Beta virt. eigenvalues -- 3.80513 3.81914 3.83675 3.84386 3.86960 Beta virt. eigenvalues -- 3.89050 3.90823 3.91631 3.93201 3.95053 Beta virt. eigenvalues -- 3.96129 3.97658 3.98849 4.00027 4.00744 Beta virt. eigenvalues -- 4.01613 4.03436 4.03928 4.05161 4.06670 Beta virt. eigenvalues -- 4.07517 4.09362 4.10673 4.11681 4.12814 Beta virt. eigenvalues -- 4.13458 4.14815 4.16282 4.18078 4.20154 Beta virt. eigenvalues -- 4.20680 4.21282 4.23920 4.24391 4.26223 Beta virt. eigenvalues -- 4.27723 4.29486 4.30179 4.31478 4.33119 Beta virt. eigenvalues -- 4.33302 4.36833 4.38449 4.39314 4.39709 Beta virt. eigenvalues -- 4.42303 4.42637 4.44865 4.45434 4.46593 Beta virt. eigenvalues -- 4.49658 4.52623 4.54130 4.55388 4.57044 Beta virt. eigenvalues -- 4.57106 4.58086 4.59395 4.60814 4.62345 Beta virt. eigenvalues -- 4.63315 4.64174 4.65294 4.66957 4.69638 Beta virt. eigenvalues -- 4.72142 4.74122 4.74736 4.75378 4.78304 Beta virt. eigenvalues -- 4.81608 4.82337 4.82765 4.86788 4.87568 Beta virt. eigenvalues -- 4.88837 4.91796 4.93375 4.94943 4.96707 Beta virt. eigenvalues -- 4.98272 4.99696 5.00285 5.02860 5.03703 Beta virt. eigenvalues -- 5.04327 5.06479 5.07785 5.08753 5.10012 Beta virt. eigenvalues -- 5.11010 5.12930 5.14023 5.14757 5.15330 Beta virt. eigenvalues -- 5.18626 5.19686 5.21943 5.23432 5.24760 Beta virt. eigenvalues -- 5.26689 5.27327 5.30180 5.30443 5.34097 Beta virt. eigenvalues -- 5.35253 5.37340 5.41408 5.42983 5.44002 Beta virt. eigenvalues -- 5.46573 5.49612 5.51599 5.54186 5.56718 Beta virt. eigenvalues -- 5.57777 5.63169 5.65504 5.67813 5.69921 Beta virt. eigenvalues -- 5.71891 5.75359 5.78540 5.82859 5.85344 Beta virt. eigenvalues -- 5.86641 5.89555 5.93277 5.95099 5.96073 Beta virt. eigenvalues -- 5.98858 6.02705 6.04042 6.06251 6.16258 Beta virt. eigenvalues -- 6.16558 6.23003 6.26892 6.28420 6.33723 Beta virt. eigenvalues -- 6.35394 6.38218 6.42747 6.46732 6.48068 Beta virt. eigenvalues -- 6.49780 6.51378 6.53062 6.56431 6.57482 Beta virt. eigenvalues -- 6.58937 6.62547 6.65729 6.68182 6.69803 Beta virt. eigenvalues -- 6.74765 6.75208 6.75944 6.81461 6.83411 Beta virt. eigenvalues -- 6.86413 6.90536 6.92241 6.95058 6.97282 Beta virt. eigenvalues -- 6.99571 7.02508 7.04066 7.07759 7.08468 Beta virt. eigenvalues -- 7.10453 7.13601 7.14815 7.18020 7.21405 Beta virt. eigenvalues -- 7.25316 7.26107 7.34447 7.37171 7.44199 Beta virt. eigenvalues -- 7.49267 7.53951 7.60910 7.63830 7.72271 Beta virt. eigenvalues -- 7.83281 7.84545 8.00737 8.06247 8.24097 Beta virt. eigenvalues -- 8.36987 8.46239 14.36293 14.87991 15.21163 Beta virt. eigenvalues -- 15.71686 17.25148 17.69061 18.22221 18.71598 Beta virt. eigenvalues -- 19.05730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.271462 0.409559 0.441154 0.397817 -0.378589 -0.154985 2 H 0.409559 0.349150 -0.004932 -0.000783 -0.011911 -0.010125 3 H 0.441154 -0.004932 0.380755 -0.003808 -0.045100 -0.011772 4 H 0.397817 -0.000783 -0.003808 0.433078 -0.024397 -0.012129 5 C -0.378589 -0.011911 -0.045100 -0.024397 5.890032 0.450922 6 H -0.154985 -0.010125 -0.011772 -0.012129 0.450922 0.584355 7 C 0.117067 0.007121 -0.005396 -0.026423 -0.505384 -0.073538 8 H -0.062448 -0.005705 0.000712 -0.043381 -0.059435 0.015698 9 C -0.002610 0.003318 -0.002392 0.014604 0.175340 -0.017202 10 H 0.009011 0.000694 -0.000686 0.002124 -0.012684 -0.028489 11 H 0.006357 -0.000249 0.001300 0.001048 -0.024899 0.002631 12 C -0.001793 0.000988 -0.000891 0.000874 -0.009698 0.003351 13 H 0.000666 0.000269 -0.000069 -0.000107 0.011326 -0.000752 14 H -0.000336 0.000024 -0.000040 -0.000251 -0.003931 0.000398 15 H 0.001239 0.000118 -0.000023 0.000385 -0.003571 -0.000262 16 O 0.071388 -0.005218 0.012481 0.014365 -0.129001 -0.096080 17 O -0.012787 0.001734 -0.001460 -0.002403 -0.059987 -0.003530 18 H 0.001152 -0.000552 -0.000011 -0.000032 -0.004042 -0.000683 19 O -0.016268 -0.003085 0.005116 -0.011323 0.163901 0.002817 20 O -0.002247 -0.001936 0.000346 0.000317 0.004255 -0.001487 7 8 9 10 11 12 1 C 0.117067 -0.062448 -0.002610 0.009011 0.006357 -0.001793 2 H 0.007121 -0.005705 0.003318 0.000694 -0.000249 0.000988 3 H -0.005396 0.000712 -0.002392 -0.000686 0.001300 -0.000891 4 H -0.026423 -0.043381 0.014604 0.002124 0.001048 0.000874 5 C -0.505384 -0.059435 0.175340 -0.012684 -0.024899 -0.009698 6 H -0.073538 0.015698 -0.017202 -0.028489 0.002631 0.003351 7 C 6.470139 0.366967 -0.422144 -0.208532 0.040169 0.024977 8 H 0.366967 0.669609 -0.185889 -0.009377 -0.025744 0.006119 9 C -0.422144 -0.185889 6.431715 0.433930 0.183119 -0.067074 10 H -0.208532 -0.009377 0.433930 0.691154 -0.069997 -0.072379 11 H 0.040169 -0.025744 0.183119 -0.069997 0.464862 -0.016631 12 C 0.024977 0.006119 -0.067074 -0.072379 -0.016631 5.880758 13 H -0.020646 0.003220 0.021776 0.005572 -0.027879 0.328027 14 H 0.014077 0.005268 -0.032404 -0.027071 -0.001360 0.463510 15 H -0.011115 -0.016760 0.013048 -0.003420 0.010666 0.363974 16 O 0.035186 0.046589 0.024858 0.021848 -0.024831 -0.003448 17 O 0.097741 -0.012498 -0.253323 -0.032227 0.059090 0.011649 18 H 0.022201 0.019997 -0.002503 0.003118 -0.000838 -0.002296 19 O -0.396132 -0.062317 0.082661 0.044235 -0.002211 0.001390 20 O -0.136165 0.012138 0.034434 -0.042618 0.012487 -0.010584 13 14 15 16 17 18 1 C 0.000666 -0.000336 0.001239 0.071388 -0.012787 0.001152 2 H 0.000269 0.000024 0.000118 -0.005218 0.001734 -0.000552 3 H -0.000069 -0.000040 -0.000023 0.012481 -0.001460 -0.000011 4 H -0.000107 -0.000251 0.000385 0.014365 -0.002403 -0.000032 5 C 0.011326 -0.003931 -0.003571 -0.129001 -0.059987 -0.004042 6 H -0.000752 0.000398 -0.000262 -0.096080 -0.003530 -0.000683 7 C -0.020646 0.014077 -0.011115 0.035186 0.097741 0.022201 8 H 0.003220 0.005268 -0.016760 0.046589 -0.012498 0.019997 9 C 0.021776 -0.032404 0.013048 0.024858 -0.253323 -0.002503 10 H 0.005572 -0.027071 -0.003420 0.021848 -0.032227 0.003118 11 H -0.027879 -0.001360 0.010666 -0.024831 0.059090 -0.000838 12 C 0.328027 0.463510 0.363974 -0.003448 0.011649 -0.002296 13 H 0.375394 -0.004465 -0.007035 0.007923 0.001774 -0.000246 14 H -0.004465 0.395986 -0.001993 0.001309 0.000043 -0.000054 15 H -0.007035 -0.001993 0.354668 -0.002183 0.001595 -0.002845 16 O 0.007923 0.001309 -0.002183 8.753322 -0.253613 0.000178 17 O 0.001774 0.000043 0.001595 -0.253613 8.991644 -0.000178 18 H -0.000246 -0.000054 -0.002845 0.000178 -0.000178 0.638163 19 O 0.004310 -0.003875 -0.000723 -0.003265 0.004911 0.016429 20 O -0.003528 0.001189 0.014849 -0.001869 0.000155 0.160409 19 20 1 C -0.016268 -0.002247 2 H -0.003085 -0.001936 3 H 0.005116 0.000346 4 H -0.011323 0.000317 5 C 0.163901 0.004255 6 H 0.002817 -0.001487 7 C -0.396132 -0.136165 8 H -0.062317 0.012138 9 C 0.082661 0.034434 10 H 0.044235 -0.042618 11 H -0.002211 0.012487 12 C 0.001390 -0.010584 13 H 0.004310 -0.003528 14 H -0.003875 0.001189 15 H -0.000723 0.014849 16 O -0.003265 -0.001869 17 O 0.004911 0.000155 18 H 0.016429 0.160409 19 O 8.910299 -0.186126 20 O -0.186126 8.448674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011091 -0.002851 0.003258 -0.000049 -0.027467 0.002439 2 H -0.002851 0.000678 -0.000490 -0.000622 0.007539 -0.001312 3 H 0.003258 -0.000490 0.000058 0.000676 -0.008383 0.001345 4 H -0.000049 -0.000622 0.000676 0.000306 -0.005069 0.000480 5 C -0.027467 0.007539 -0.008383 -0.005069 0.149945 -0.027183 6 H 0.002439 -0.001312 0.001345 0.000480 -0.027183 0.007990 7 C 0.020047 -0.003237 0.002313 0.004470 -0.079712 0.031716 8 H -0.001067 0.000240 -0.000142 -0.000318 0.001437 0.000078 9 C -0.012023 0.000747 -0.000554 -0.002389 0.061908 -0.022775 10 H -0.001718 0.000045 -0.000026 -0.000224 0.008043 -0.002625 11 H -0.000284 -0.000086 -0.000131 -0.000077 -0.002477 -0.000757 12 C -0.000330 -0.000110 0.000072 0.000193 -0.001780 0.000427 13 H -0.000302 0.000015 -0.000002 -0.000104 0.001127 -0.000214 14 H 0.000131 0.000001 0.000003 0.000038 -0.000376 -0.000010 15 H -0.000080 -0.000018 0.000002 0.000008 -0.000074 0.000089 16 O 0.003489 -0.000835 0.002360 0.000181 -0.018782 -0.000287 17 O 0.007809 -0.000133 0.000029 0.001336 -0.022604 0.010900 18 H 0.000224 -0.000023 0.000017 0.000017 -0.000706 0.000097 19 O -0.001021 0.000418 -0.000198 -0.000247 0.004631 -0.003580 20 O 0.000470 -0.000090 0.000036 0.000057 -0.001603 0.000362 7 8 9 10 11 12 1 C 0.020047 -0.001067 -0.012023 -0.001718 -0.000284 -0.000330 2 H -0.003237 0.000240 0.000747 0.000045 -0.000086 -0.000110 3 H 0.002313 -0.000142 -0.000554 -0.000026 -0.000131 0.000072 4 H 0.004470 -0.000318 -0.002389 -0.000224 -0.000077 0.000193 5 C -0.079712 0.001437 0.061908 0.008043 -0.002477 -0.001780 6 H 0.031716 0.000078 -0.022775 -0.002625 -0.000757 0.000427 7 C 0.113532 -0.004997 -0.127798 -0.026647 0.003510 0.008660 8 H -0.004997 0.006880 0.004139 -0.000776 0.000995 -0.000780 9 C -0.127798 0.004139 0.769158 0.055339 -0.006373 -0.017088 10 H -0.026647 -0.000776 0.055339 -0.024257 0.001276 0.004082 11 H 0.003510 0.000995 -0.006373 0.001276 -0.095269 0.001313 12 C 0.008660 -0.000780 -0.017088 0.004082 0.001313 0.000667 13 H -0.002173 0.000109 0.006929 0.000194 0.001211 -0.000124 14 H 0.001791 -0.000172 -0.005847 -0.002406 0.002490 0.000552 15 H 0.002291 0.000023 -0.006924 0.001108 -0.000971 0.011600 16 O -0.013751 0.001194 0.036631 0.001842 0.001466 -0.003593 17 O 0.059801 -0.000554 -0.154941 -0.014003 -0.030172 0.003566 18 H 0.000574 -0.000117 0.000205 -0.000221 0.000084 -0.000198 19 O -0.028345 0.003870 0.005908 0.007019 -0.002753 0.000125 20 O 0.006094 -0.001551 -0.001823 -0.001052 0.000420 0.000752 13 14 15 16 17 18 1 C -0.000302 0.000131 -0.000080 0.003489 0.007809 0.000224 2 H 0.000015 0.000001 -0.000018 -0.000835 -0.000133 -0.000023 3 H -0.000002 0.000003 0.000002 0.002360 0.000029 0.000017 4 H -0.000104 0.000038 0.000008 0.000181 0.001336 0.000017 5 C 0.001127 -0.000376 -0.000074 -0.018782 -0.022604 -0.000706 6 H -0.000214 -0.000010 0.000089 -0.000287 0.010900 0.000097 7 C -0.002173 0.001791 0.002291 -0.013751 0.059801 0.000574 8 H 0.000109 -0.000172 0.000023 0.001194 -0.000554 -0.000117 9 C 0.006929 -0.005847 -0.006924 0.036631 -0.154941 0.000205 10 H 0.000194 -0.002406 0.001108 0.001842 -0.014003 -0.000221 11 H 0.001211 0.002490 -0.000971 0.001466 -0.030172 0.000084 12 C -0.000124 0.000552 0.011600 -0.003593 0.003566 -0.000198 13 H 0.001358 0.000550 0.001464 -0.000071 -0.002146 -0.000024 14 H 0.000550 0.004782 -0.000921 -0.000686 0.002361 0.000013 15 H 0.001464 -0.000921 0.011991 -0.000363 0.001166 -0.000049 16 O -0.000071 -0.000686 -0.000363 0.090488 -0.041634 -0.000019 17 O -0.002146 0.002361 0.001166 -0.041634 0.586613 0.000109 18 H -0.000024 0.000013 -0.000049 -0.000019 0.000109 -0.000086 19 O 0.000480 -0.000265 -0.000047 0.001809 -0.003661 0.000375 20 O -0.000085 0.000130 -0.000227 -0.000227 0.000519 0.000035 19 20 1 C -0.001021 0.000470 2 H 0.000418 -0.000090 3 H -0.000198 0.000036 4 H -0.000247 0.000057 5 C 0.004631 -0.001603 6 H -0.003580 0.000362 7 C -0.028345 0.006094 8 H 0.003870 -0.001551 9 C 0.005908 -0.001823 10 H 0.007019 -0.001052 11 H -0.002753 0.000420 12 C 0.000125 0.000752 13 H 0.000480 -0.000085 14 H -0.000265 0.000130 15 H -0.000047 -0.000227 16 O 0.001809 -0.000227 17 O -0.003661 0.000519 18 H 0.000375 0.000035 19 O 0.039439 -0.001862 20 O -0.001862 0.001629 Mulliken charges and spin densities: 1 2 1 C -1.094810 0.001765 2 H 0.271521 -0.000126 3 H 0.234716 0.000243 4 H 0.260424 -0.001337 5 C 0.576853 0.038415 6 H 0.350862 -0.002818 7 C 0.609829 -0.031861 8 H 0.337236 0.008493 9 C -0.433263 0.582429 10 H 0.295794 0.004995 11 H 0.412910 -0.126585 12 C -0.900822 0.008005 13 H 0.304468 0.008193 14 H 0.193974 0.002158 15 H 0.289388 0.020069 16 O -0.469941 0.059215 17 O -0.538331 0.404359 18 H 0.152634 0.000310 19 O -0.550746 0.022094 20 O -0.302695 0.001985 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.328149 0.000545 5 C 0.927714 0.035596 7 C 0.947065 -0.023368 9 C -0.137469 0.587423 12 C -0.112992 0.038425 16 O -0.469941 0.059215 17 O -0.125421 0.277774 19 O -0.550746 0.022094 20 O -0.150062 0.002294 APT charges: 1 1 C 0.025141 2 H 0.016326 3 H 0.003243 4 H 0.003149 5 C 0.437491 6 H -0.030380 7 C 0.216385 8 H -0.039258 9 C 0.303374 10 H -0.020061 11 H -0.193349 12 C -0.036794 13 H 0.007791 14 H 0.005067 15 H -0.008998 16 O -0.401050 17 O 0.035404 18 H 0.247849 19 O -0.280264 20 O -0.291067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047860 5 C 0.407111 7 C 0.177127 9 C 0.283313 12 C -0.032934 16 O -0.401050 17 O -0.157945 19 O -0.280264 20 O -0.043218 Electronic spatial extent (au): = 1330.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1024 Y= -1.7254 Z= 1.7354 Tot= 3.2263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7895 YY= -51.1024 ZZ= -54.7940 XY= -3.5397 XZ= -2.7237 YZ= -2.0529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8943 YY= 3.7929 ZZ= 0.1013 XY= -3.5397 XZ= -2.7237 YZ= -2.0529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3728 YYY= -8.7276 ZZZ= -2.5236 XYY= -13.6190 XXY= -20.3495 XXZ= 7.6549 XZZ= -1.5354 YZZ= -1.1174 YYZ= 2.9715 XYZ= 7.7769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.7260 YYYY= -656.6670 ZZZZ= -169.3947 XXXY= 37.0367 XXXZ= -23.7987 YYYX= 32.3624 YYYZ= -8.0216 ZZZX= 3.2615 ZZZY= -2.0818 XXYY= -222.7366 XXZZ= -165.6571 YYZZ= -143.7248 XXYZ= -10.7289 YYXZ= -5.4711 ZZXY= 5.1844 N-N= 5.106214195812D+02 E-N=-2.188237632887D+03 KE= 4.949837375975D+02 Exact polarizability: 106.129 -5.890 90.409 -4.331 -1.701 72.329 Approx polarizability: 107.637 -1.130 90.435 -3.160 -3.752 84.154 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00077 -0.86959 -0.31029 -0.29006 2 H(1) -0.00013 -0.57071 -0.20364 -0.19037 3 H(1) 0.00026 1.14672 0.40918 0.38250 4 H(1) -0.00005 -0.22318 -0.07964 -0.07445 5 C(13) -0.00041 -0.46053 -0.16433 -0.15362 6 H(1) 0.00137 6.14572 2.19295 2.04999 7 C(13) 0.01133 12.73247 4.54326 4.24709 8 H(1) 0.00326 14.57674 5.20134 4.86228 9 C(13) 0.06897 77.53677 27.66705 25.86348 10 H(1) -0.00462 -20.64128 -7.36532 -6.88519 11 H(1) -0.02236 -99.94899 -35.66428 -33.33939 12 C(13) -0.00599 -6.73446 -2.40302 -2.24637 13 H(1) 0.00415 18.54174 6.61615 6.18486 14 H(1) 0.00169 7.56082 2.69789 2.52202 15 H(1) 0.01768 79.02869 28.19940 26.36113 16 O(17) 0.02333 -14.14147 -5.04603 -4.71709 17 O(17) 0.03881 -23.52916 -8.39579 -7.84848 18 H(1) -0.00007 -0.31742 -0.11326 -0.10588 19 O(17) 0.02436 -14.76925 -5.27003 -4.92649 20 O(17) -0.00030 0.18137 0.06472 0.06050 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001665 0.002946 -0.001281 2 Atom -0.001581 0.003558 -0.001978 3 Atom -0.001001 0.003027 -0.002025 4 Atom -0.001515 0.001540 -0.000026 5 Atom 0.044982 -0.013707 -0.031274 6 Atom -0.003394 0.005901 -0.002507 7 Atom -0.000840 -0.000150 0.000990 8 Atom -0.003618 0.002121 0.001497 9 Atom 0.508088 -0.215111 -0.292976 10 Atom 0.005120 -0.037644 0.032524 11 Atom 0.210068 -0.105182 -0.104886 12 Atom 0.014620 -0.012335 -0.002286 13 Atom -0.005698 -0.004803 0.010501 14 Atom -0.002084 0.007983 -0.005899 15 Atom 0.004134 -0.003174 -0.000960 16 Atom 0.264222 -0.110084 -0.154138 17 Atom 1.703335 -0.921989 -0.781347 18 Atom 0.000809 0.001275 -0.002084 19 Atom -0.044466 0.104640 -0.060174 20 Atom 0.010939 -0.002465 -0.008474 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001592 0.001463 -0.003270 2 Atom -0.000416 -0.000003 -0.001409 3 Atom -0.002127 0.000509 -0.001238 4 Atom -0.001056 0.000695 -0.003325 5 Atom -0.003919 -0.008404 -0.003083 6 Atom -0.000929 -0.000344 0.005733 7 Atom -0.000222 -0.013678 -0.006962 8 Atom 0.001785 -0.001192 -0.008468 9 Atom 0.329345 -0.201661 -0.080915 10 Atom 0.009926 0.023697 -0.009586 11 Atom 0.025391 -0.053116 -0.011392 12 Atom -0.008056 -0.019730 0.009443 13 Atom -0.000139 -0.001018 0.006906 14 Atom -0.006676 -0.002496 0.004715 15 Atom -0.000263 -0.007186 0.003035 16 Atom -0.179304 -0.171232 0.101652 17 Atom -0.250414 -0.628123 0.054552 18 Atom 0.002656 -0.001050 -0.001084 19 Atom 0.024982 0.009752 0.034576 20 Atom 0.007534 0.005595 -0.002229 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.444 -0.159 -0.148 -0.4279 0.3307 0.8412 1 C(13) Bbb -0.0020 -0.274 -0.098 -0.092 0.8569 0.4445 0.2611 Bcc 0.0054 0.719 0.256 0.240 -0.2875 0.8325 -0.4735 Baa -0.0023 -1.243 -0.444 -0.415 0.1373 0.2397 0.9611 2 H(1) Bbb -0.0016 -0.852 -0.304 -0.284 0.9878 0.0385 -0.1507 Bcc 0.0039 2.095 0.747 0.699 -0.0731 0.9701 -0.2315 Baa -0.0023 -1.234 -0.440 -0.412 -0.0328 0.2133 0.9764 3 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 0.9220 0.3836 -0.0529 Bcc 0.0042 2.256 0.805 0.753 -0.3859 0.8985 -0.2093 Baa -0.0027 -1.425 -0.509 -0.475 0.1186 0.6334 0.7647 4 H(1) Bbb -0.0018 -0.943 -0.337 -0.315 0.9711 0.0866 -0.2223 Bcc 0.0044 2.369 0.845 0.790 -0.2070 0.7690 -0.6048 Baa -0.0328 -4.406 -1.572 -1.470 0.1146 0.1810 0.9768 5 C(13) Bbb -0.0133 -1.782 -0.636 -0.594 0.0391 0.9817 -0.1865 Bcc 0.0461 6.187 2.208 2.064 0.9926 -0.0596 -0.1054 Baa -0.0054 -2.891 -1.032 -0.964 -0.0575 -0.4548 0.8887 6 H(1) Bbb -0.0035 -1.850 -0.660 -0.617 0.9951 0.0451 0.0875 Bcc 0.0089 4.741 1.692 1.581 -0.0799 0.8894 0.4500 Baa -0.0153 -2.056 -0.734 -0.686 0.6522 0.3240 0.6853 7 C(13) Bbb -0.0001 -0.015 -0.005 -0.005 -0.4530 0.8915 0.0096 Bcc 0.0154 2.071 0.739 0.691 -0.6078 -0.3167 0.7282 Baa -0.0067 -3.583 -1.279 -1.195 -0.1331 0.6996 0.7020 8 H(1) Bbb -0.0039 -2.071 -0.739 -0.691 0.9801 -0.0122 0.1980 Bcc 0.0106 5.654 2.017 1.886 0.1471 0.7144 -0.6841 Baa -0.3446 -46.246 -16.502 -15.426 -0.1611 0.7841 0.5993 9 C(13) Bbb -0.3393 -45.529 -16.246 -15.187 0.3818 -0.5104 0.7705 Bcc 0.6839 91.775 32.748 30.613 0.9101 0.3529 -0.2171 Baa -0.0430 -22.930 -8.182 -7.649 -0.2963 0.9314 0.2113 10 H(1) Bbb -0.0034 -1.791 -0.639 -0.597 0.8195 0.3616 -0.4446 Bcc 0.0463 24.721 8.821 8.246 0.4905 -0.0414 0.8704 Baa -0.1183 -63.095 -22.514 -21.046 0.0925 0.5460 0.8327 11 H(1) Bbb -0.1027 -54.822 -19.562 -18.287 -0.1575 0.8338 -0.5292 Bcc 0.2210 117.917 42.076 39.333 0.9832 0.0822 -0.1631 Baa -0.0188 -2.522 -0.900 -0.841 -0.2300 0.7006 -0.6755 12 C(13) Bbb -0.0121 -1.629 -0.581 -0.543 0.5637 0.6617 0.4944 Bcc 0.0309 4.151 1.481 1.385 0.7933 -0.2671 -0.5471 Baa -0.0075 -3.996 -1.426 -1.333 -0.1341 0.9226 -0.3617 13 H(1) Bbb -0.0057 -3.051 -1.089 -1.018 0.9896 0.1441 0.0007 Bcc 0.0132 7.048 2.515 2.351 -0.0528 0.3578 0.9323 Baa -0.0074 -3.962 -1.414 -1.322 0.1777 -0.2168 0.9599 14 H(1) Bbb -0.0054 -2.883 -1.029 -0.962 0.8848 0.4622 -0.0594 Bcc 0.0128 6.845 2.443 2.283 -0.4308 0.8599 0.2739 Baa -0.0074 -3.945 -1.408 -1.316 0.4489 -0.5031 0.7385 15 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.4124 0.8498 0.3283 Bcc 0.0095 5.081 1.813 1.695 0.7928 -0.1572 -0.5889 Baa -0.2381 17.232 6.149 5.748 0.0968 -0.5322 0.8411 16 O(17) Bbb -0.1675 12.119 4.324 4.042 0.4860 0.7627 0.4267 Bcc 0.4056 -29.351 -10.473 -9.790 0.8686 -0.3675 -0.3324 Baa -0.9470 68.525 24.452 22.858 0.1540 0.9502 0.2711 17 O(17) Bbb -0.9295 67.261 24.000 22.436 0.1946 -0.2982 0.9345 Bcc 1.8766 -135.786 -48.452 -45.293 0.9687 -0.0912 -0.2308 Baa -0.0025 -1.310 -0.467 -0.437 0.1968 0.1417 0.9702 18 H(1) Bbb -0.0016 -0.866 -0.309 -0.289 0.7274 -0.6846 -0.0475 Bcc 0.0041 2.176 0.776 0.726 0.6574 0.7150 -0.2378 Baa -0.0682 4.936 1.761 1.646 -0.2269 -0.1594 0.9608 19 O(17) Bbb -0.0477 3.454 1.233 1.152 0.9603 -0.2013 0.1933 Bcc 0.1160 -8.390 -2.994 -2.799 0.1626 0.9665 0.1987 Baa -0.0121 0.877 0.313 0.293 -0.3485 0.4605 0.8164 20 O(17) Bbb -0.0030 0.215 0.077 0.072 -0.2169 0.8077 -0.5482 Bcc 0.0151 -1.092 -0.390 -0.364 0.9119 0.3681 0.1816 --------------------------------------------------------------------------------- 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 ----1866.9346 -9.2950 -5.4879 -0.0009 -0.0007 -0.0004 Low frequencies --- 1.4286 29.1834 106.1155 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.0429688 34.4179059 70.3042739 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 -- -1866.9345 29.1688 106.1151 Red. masses -- 1.1079 3.4098 4.9411 Frc consts -- 2.2751 0.0017 0.0328 IR Inten -- 966.8304 1.2121 3.9901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.08 0.18 -0.13 -0.01 -0.05 2 1 0.00 0.00 0.00 0.00 0.06 0.27 -0.12 0.01 -0.17 3 1 0.00 0.01 0.00 0.00 0.06 0.20 -0.11 -0.02 0.02 4 1 0.00 0.00 0.00 0.01 0.19 0.16 -0.22 -0.08 -0.04 5 6 0.00 0.01 0.00 -0.02 0.00 0.06 -0.03 0.04 -0.02 6 1 0.00 -0.01 0.00 -0.01 -0.11 0.08 0.06 0.09 -0.02 7 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.05 0.04 -0.10 8 1 0.00 0.01 0.00 -0.11 -0.08 -0.02 -0.10 0.02 -0.12 9 6 -0.06 -0.02 0.02 -0.04 0.00 0.06 0.01 0.06 -0.09 10 1 0.10 0.05 -0.05 -0.20 0.05 0.15 -0.04 0.10 -0.06 11 1 0.98 0.04 -0.14 -0.07 -0.04 -0.12 0.03 0.01 -0.08 12 6 0.01 0.00 -0.01 0.21 0.00 0.18 0.17 0.12 -0.06 13 1 0.00 -0.01 0.00 0.38 -0.05 0.05 0.26 0.08 -0.13 14 1 -0.01 0.00 0.00 0.19 0.02 0.21 0.21 0.12 -0.07 15 1 0.00 -0.01 -0.01 0.26 0.05 0.36 0.18 0.20 0.05 16 8 0.00 -0.02 0.02 -0.05 0.05 -0.04 -0.06 0.02 0.10 17 8 -0.04 0.03 -0.01 -0.07 -0.05 -0.14 0.06 0.04 0.10 18 1 0.00 0.00 0.00 -0.01 -0.12 -0.22 0.30 -0.46 0.09 19 8 0.00 0.00 0.00 0.01 0.01 -0.11 -0.02 0.05 -0.15 20 8 0.00 0.00 0.00 -0.01 -0.06 -0.14 0.01 -0.30 0.23 4 5 6 A A A Frequencies -- 133.9813 191.5205 205.3741 Red. masses -- 3.1357 2.2714 1.1270 Frc consts -- 0.0332 0.0491 0.0280 IR Inten -- 0.7265 5.6837 3.4767 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.13 -0.03 -0.03 -0.06 0.03 0.02 0.02 2 1 0.19 -0.08 -0.28 -0.18 0.06 0.08 0.20 -0.08 -0.17 3 1 0.13 0.13 -0.12 -0.13 -0.17 -0.28 0.14 0.20 0.21 4 1 0.00 -0.19 -0.10 0.23 -0.03 -0.06 -0.22 -0.05 0.03 5 6 -0.01 0.02 0.01 -0.04 0.02 0.02 0.01 0.00 -0.01 6 1 0.01 0.13 -0.01 -0.15 0.04 0.01 0.05 -0.01 0.00 7 6 -0.02 -0.05 0.03 -0.03 0.04 0.11 0.00 -0.02 -0.04 8 1 0.03 0.03 0.05 -0.01 0.03 0.11 0.00 -0.02 -0.03 9 6 -0.05 -0.08 -0.06 -0.01 0.04 0.08 0.00 -0.01 -0.02 10 1 -0.18 -0.14 0.01 0.02 0.01 0.06 0.00 0.02 -0.01 11 1 -0.09 -0.09 -0.14 -0.01 0.00 0.07 -0.01 0.00 -0.02 12 6 0.19 0.06 -0.07 -0.01 0.14 -0.01 0.03 -0.03 0.01 13 1 0.40 0.16 -0.23 -0.23 -0.08 0.17 -0.20 -0.41 0.20 14 1 0.13 0.01 -0.19 0.42 0.18 0.00 0.47 0.07 0.17 15 1 0.27 0.13 0.21 -0.20 0.45 -0.29 -0.18 0.23 -0.33 16 8 -0.09 0.06 0.10 0.04 -0.02 -0.04 -0.02 0.02 0.01 17 8 -0.04 0.05 0.07 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 18 1 -0.15 0.22 0.10 0.06 -0.02 0.06 0.03 0.13 0.19 19 8 -0.01 -0.12 0.13 0.06 -0.02 0.08 -0.03 -0.01 -0.02 20 8 -0.04 0.05 -0.09 0.00 -0.13 -0.12 -0.01 0.02 0.02 7 8 9 A A A Frequencies -- 213.7894 215.7845 265.8840 Red. masses -- 1.1766 1.2991 2.7948 Frc consts -- 0.0317 0.0356 0.1164 IR Inten -- 87.6637 0.8076 19.4665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 0.03 0.03 0.02 0.24 -0.01 -0.01 2 1 -0.07 0.02 -0.02 -0.26 0.16 0.47 0.36 -0.13 0.06 3 1 -0.05 -0.02 0.07 -0.16 -0.29 -0.31 0.25 0.18 -0.16 4 1 -0.12 0.01 0.01 0.51 0.27 -0.03 0.36 -0.04 0.00 5 6 0.00 0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.05 0.06 6 1 0.01 -0.01 -0.01 0.04 0.00 -0.02 -0.03 -0.03 0.05 7 6 0.01 0.02 -0.02 0.00 -0.03 -0.05 -0.03 -0.04 0.04 8 1 0.03 0.04 -0.02 0.01 -0.03 -0.04 -0.12 -0.15 0.01 9 6 0.00 0.02 -0.01 0.00 -0.03 -0.04 0.02 0.00 0.08 10 1 0.00 0.04 -0.01 -0.01 -0.01 -0.03 0.06 -0.03 0.06 11 1 0.02 0.02 0.00 -0.01 -0.01 -0.02 0.01 -0.02 0.05 12 6 -0.01 -0.03 0.03 0.04 -0.05 -0.01 -0.05 0.10 -0.04 13 1 0.07 0.04 -0.03 -0.01 -0.18 0.03 -0.05 0.31 -0.04 14 1 -0.15 -0.03 0.04 0.17 -0.01 0.06 -0.13 0.03 -0.22 15 1 0.06 -0.13 0.12 -0.02 0.04 -0.09 -0.03 0.09 0.00 16 8 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.03 -0.03 0.05 17 8 0.01 0.01 0.00 0.00 0.04 0.05 -0.01 -0.08 -0.01 18 1 0.25 0.48 0.77 0.01 0.11 0.14 0.18 0.19 0.40 19 8 0.01 -0.01 0.01 -0.04 -0.02 -0.02 -0.08 0.11 -0.15 20 8 0.01 -0.04 -0.05 -0.02 0.03 0.02 -0.06 -0.02 0.01 10 11 12 A A A Frequencies -- 291.2233 326.7366 427.7828 Red. masses -- 4.6459 4.0013 4.5873 Frc consts -- 0.2322 0.2517 0.4946 IR Inten -- 0.1142 1.7853 2.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 -0.11 0.09 0.09 -0.04 -0.10 -0.04 0.00 2 1 -0.29 0.07 -0.14 0.18 0.00 0.02 -0.31 0.17 -0.20 3 1 -0.19 -0.31 -0.34 0.10 0.23 -0.14 -0.15 -0.30 0.10 4 1 0.17 -0.31 -0.06 0.18 0.08 -0.04 -0.21 -0.20 0.04 5 6 0.03 0.06 0.12 -0.06 0.06 0.02 0.11 0.08 0.07 6 1 0.14 0.21 0.11 -0.06 0.10 0.01 0.09 0.10 0.07 7 6 0.04 0.03 0.01 -0.07 0.09 0.00 0.01 -0.14 0.11 8 1 -0.04 0.03 0.00 -0.06 0.23 0.01 -0.03 -0.28 0.09 9 6 0.01 0.01 -0.02 0.11 0.11 -0.09 0.13 -0.17 0.13 10 1 -0.06 -0.03 0.01 0.19 0.21 -0.13 0.17 -0.25 0.10 11 1 0.02 0.00 -0.18 0.22 0.09 -0.06 0.02 -0.02 0.02 12 6 -0.04 -0.08 0.02 0.00 -0.12 0.06 0.03 -0.05 -0.06 13 1 -0.12 -0.19 0.08 -0.01 -0.23 0.07 -0.06 0.14 0.01 14 1 -0.02 -0.03 0.14 -0.16 -0.04 0.30 0.04 -0.13 -0.27 15 1 -0.07 -0.12 -0.10 0.05 -0.37 -0.01 0.00 -0.01 -0.12 16 8 -0.13 0.17 0.21 -0.01 0.02 0.05 0.13 0.17 -0.02 17 8 -0.01 -0.18 -0.22 0.21 -0.05 -0.07 0.07 0.15 -0.09 18 1 0.13 0.09 0.09 -0.19 -0.17 -0.14 -0.09 -0.02 0.06 19 8 0.08 0.05 -0.03 -0.10 -0.02 0.13 -0.14 0.01 -0.07 20 8 0.11 0.06 0.04 -0.18 -0.13 -0.07 -0.17 -0.04 -0.01 13 14 15 A A A Frequencies -- 470.1150 499.1065 517.3375 Red. masses -- 3.4816 4.3192 4.7934 Frc consts -- 0.4533 0.6339 0.7559 IR Inten -- 3.7701 1.6721 7.8680 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.02 0.07 -0.14 0.05 0.04 -0.18 0.07 2 1 0.06 -0.09 -0.12 -0.08 0.00 -0.02 0.00 -0.16 0.09 3 1 0.02 -0.03 -0.19 0.02 -0.34 0.08 0.04 -0.25 0.13 4 1 0.18 -0.40 0.08 0.06 -0.20 0.06 0.00 -0.12 0.06 5 6 -0.03 0.01 0.20 0.25 -0.04 0.00 0.04 -0.17 -0.06 6 1 -0.20 -0.08 0.19 0.47 -0.05 0.02 0.12 -0.25 -0.04 7 6 -0.06 0.11 0.08 0.05 0.05 -0.19 0.14 0.04 -0.01 8 1 -0.24 0.21 0.07 0.16 0.12 -0.17 0.27 0.14 0.02 9 6 -0.09 -0.01 -0.17 -0.16 0.13 -0.05 0.25 0.09 -0.01 10 1 -0.15 -0.12 -0.13 -0.24 0.23 -0.01 0.44 0.15 -0.10 11 1 -0.11 -0.08 -0.08 -0.08 -0.01 0.02 0.01 0.26 0.14 12 6 0.05 -0.13 -0.06 -0.07 0.13 0.08 0.05 -0.02 -0.03 13 1 0.16 -0.37 -0.14 0.01 0.06 0.02 -0.05 0.02 0.05 14 1 0.08 -0.04 0.19 -0.03 0.15 0.13 -0.06 -0.01 0.02 15 1 0.08 -0.15 0.01 -0.06 0.19 0.16 0.06 -0.19 -0.17 16 8 0.15 -0.02 -0.08 0.16 0.05 0.06 -0.20 0.05 -0.03 17 8 -0.09 0.07 0.04 -0.06 -0.05 -0.01 -0.20 0.11 0.01 18 1 0.10 -0.02 0.03 -0.17 -0.05 -0.05 0.01 -0.09 -0.05 19 8 0.01 0.15 -0.01 -0.08 -0.08 0.03 0.01 0.11 0.10 20 8 -0.01 -0.01 0.00 -0.13 -0.03 -0.01 -0.06 -0.07 -0.05 16 17 18 A A A Frequencies -- 567.0595 611.8650 830.5341 Red. masses -- 3.7521 3.2033 1.2709 Frc consts -- 0.7109 0.7066 0.5165 IR Inten -- 6.5078 11.4285 7.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.05 0.03 -0.13 0.06 0.02 -0.03 0.01 2 1 0.05 -0.12 -0.06 0.04 -0.15 0.08 0.00 -0.03 0.05 3 1 -0.01 -0.03 -0.17 0.04 -0.14 0.10 0.03 -0.09 0.09 4 1 0.16 -0.37 0.10 0.01 -0.09 0.05 -0.04 0.04 -0.01 5 6 -0.11 -0.02 0.15 -0.01 -0.10 -0.05 0.02 -0.01 -0.04 6 1 -0.16 -0.16 0.16 -0.02 -0.18 -0.04 0.00 0.04 -0.04 7 6 -0.13 -0.06 -0.08 0.03 0.00 0.03 -0.04 -0.01 0.03 8 1 -0.40 -0.03 -0.11 0.13 -0.01 0.05 -0.01 -0.01 0.03 9 6 0.08 0.11 0.00 -0.14 -0.02 -0.01 -0.07 -0.04 0.00 10 1 0.27 0.36 -0.10 -0.61 -0.27 0.23 0.54 0.09 -0.33 11 1 0.08 0.16 0.10 0.05 -0.06 -0.43 -0.03 0.11 0.34 12 6 -0.02 0.08 0.05 -0.06 0.03 0.03 -0.06 -0.01 0.00 13 1 -0.05 0.12 0.08 -0.05 -0.01 0.03 0.26 -0.16 -0.23 14 1 -0.10 0.08 0.07 -0.02 0.03 0.04 0.19 0.02 0.04 15 1 0.00 -0.03 0.01 -0.08 0.08 0.03 -0.01 0.29 0.38 16 8 -0.03 0.04 -0.08 -0.13 0.02 -0.04 -0.02 0.03 -0.01 17 8 0.06 0.14 -0.04 0.23 0.13 -0.03 0.05 0.00 -0.02 18 1 -0.08 0.09 0.03 0.05 -0.02 -0.01 0.03 0.00 0.00 19 8 0.00 -0.23 -0.06 0.02 0.08 0.02 0.01 0.03 0.01 20 8 0.09 0.06 0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 890.0073 911.1624 939.8457 Red. masses -- 1.7213 1.9581 2.3002 Frc consts -- 0.8033 0.9578 1.1971 IR Inten -- 4.9133 5.2053 2.9910 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.04 0.06 0.10 0.00 -0.10 0.01 -0.01 2 1 0.03 -0.16 0.29 -0.28 0.46 -0.38 0.18 -0.23 0.12 3 1 0.10 -0.16 0.35 -0.05 -0.29 0.02 -0.05 0.41 -0.24 4 1 -0.17 0.40 -0.13 -0.12 -0.22 0.06 0.15 0.05 -0.02 5 6 0.01 -0.03 -0.08 0.10 0.03 0.04 -0.10 -0.04 0.04 6 1 -0.11 0.30 -0.13 0.00 -0.16 0.05 -0.05 -0.07 0.05 7 6 -0.08 -0.05 0.13 0.03 -0.05 0.10 0.23 -0.04 0.04 8 1 -0.19 -0.11 0.10 -0.03 -0.11 0.08 0.28 -0.08 0.04 9 6 0.02 0.06 -0.06 0.01 0.04 -0.07 0.02 0.01 -0.06 10 1 -0.04 -0.08 -0.04 0.06 -0.16 -0.10 0.06 -0.35 -0.10 11 1 0.01 -0.06 -0.11 0.06 0.00 -0.09 -0.01 0.10 0.00 12 6 0.01 0.06 -0.02 -0.03 0.08 0.00 -0.07 0.08 0.02 13 1 -0.03 -0.16 0.02 0.04 -0.19 -0.04 0.15 -0.21 -0.14 14 1 -0.17 0.17 0.32 -0.11 0.21 0.36 0.01 0.20 0.32 15 1 0.07 -0.24 -0.10 0.05 -0.11 0.05 0.01 0.09 0.24 16 8 0.06 0.03 0.05 -0.10 -0.05 -0.07 0.04 0.01 0.04 17 8 -0.03 0.01 -0.02 0.01 -0.03 0.05 -0.01 0.03 -0.03 18 1 -0.01 0.02 0.01 -0.02 0.01 0.02 -0.03 0.00 0.01 19 8 -0.01 -0.02 -0.02 0.01 -0.03 -0.04 0.01 -0.05 -0.06 20 8 0.03 0.00 0.00 -0.02 0.01 0.01 -0.07 0.00 0.01 22 23 24 A A A Frequencies -- 998.2425 1048.4504 1068.1743 Red. masses -- 5.5646 3.9670 2.1759 Frc consts -- 3.2671 2.5693 1.4628 IR Inten -- 26.5765 16.1988 3.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 -0.06 0.06 -0.01 -0.06 -0.04 0.08 2 1 -0.01 -0.09 0.19 0.06 -0.01 -0.10 0.18 -0.23 0.02 3 1 0.10 -0.22 0.30 -0.07 0.24 -0.24 -0.06 0.24 -0.22 4 1 -0.11 0.17 -0.05 0.12 -0.06 0.02 0.25 -0.24 0.12 5 6 0.01 0.09 -0.01 0.05 -0.07 -0.02 0.02 0.05 -0.08 6 1 -0.31 0.34 -0.07 0.34 -0.26 0.03 0.16 -0.04 -0.05 7 6 0.05 0.18 0.07 -0.18 -0.16 -0.06 -0.04 0.02 0.01 8 1 -0.16 0.15 0.02 -0.06 -0.20 -0.03 0.25 -0.19 0.03 9 6 -0.02 0.03 0.05 -0.02 -0.05 -0.02 -0.08 -0.01 0.09 10 1 -0.06 0.05 0.08 0.22 0.23 -0.14 0.15 0.03 -0.03 11 1 0.06 0.11 0.07 -0.20 -0.24 -0.04 0.03 -0.09 0.07 12 6 0.02 -0.09 -0.02 0.02 0.07 0.01 0.07 0.04 -0.08 13 1 0.01 0.09 -0.02 -0.11 -0.01 0.11 -0.07 -0.22 0.02 14 1 0.12 -0.18 -0.27 -0.17 0.11 0.16 -0.21 0.14 0.26 15 1 -0.03 0.08 -0.03 0.06 -0.20 -0.13 0.15 -0.39 -0.22 16 8 -0.07 0.01 -0.07 0.03 -0.09 0.09 -0.01 0.12 -0.09 17 8 0.01 -0.05 0.04 -0.01 0.11 -0.09 0.03 -0.10 0.09 18 1 -0.01 0.00 0.10 0.17 -0.04 0.04 -0.01 0.01 0.00 19 8 0.30 -0.14 -0.15 0.24 0.09 0.06 0.00 -0.01 -0.01 20 8 -0.30 0.07 0.08 -0.15 0.03 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1090.5104 1105.1972 1130.9034 Red. masses -- 3.1403 2.9232 2.0184 Frc consts -- 2.2003 2.1037 1.5210 IR Inten -- 14.5744 7.7480 14.5331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 0.03 -0.08 0.08 0.03 -0.03 0.01 2 1 0.02 -0.08 0.10 0.07 -0.11 0.07 -0.03 0.00 0.07 3 1 0.02 0.03 0.05 0.03 -0.06 0.05 0.04 -0.10 0.12 4 1 -0.05 0.15 -0.07 0.11 -0.19 0.11 -0.04 0.00 0.01 5 6 -0.02 -0.03 0.04 0.01 0.22 -0.04 -0.05 0.11 0.05 6 1 -0.10 0.03 0.02 0.03 0.40 -0.08 -0.21 0.29 0.01 7 6 -0.03 -0.05 -0.07 -0.03 0.12 -0.09 0.13 -0.12 0.01 8 1 -0.19 0.18 -0.07 0.10 0.10 -0.08 0.29 -0.02 0.05 9 6 0.09 -0.15 -0.15 0.08 -0.15 0.02 -0.12 -0.03 -0.09 10 1 0.19 -0.17 -0.22 0.25 -0.56 -0.09 0.10 0.46 -0.19 11 1 0.15 -0.29 -0.43 -0.12 -0.19 -0.18 -0.12 0.10 0.29 12 6 -0.04 0.08 0.18 -0.03 0.09 0.05 0.08 0.03 0.05 13 1 -0.16 0.35 0.26 -0.03 -0.05 0.06 -0.21 0.20 0.26 14 1 -0.04 0.01 -0.01 -0.07 0.14 0.22 -0.18 -0.04 -0.08 15 1 -0.12 0.21 0.08 0.03 -0.07 0.05 0.01 -0.13 -0.28 16 8 0.01 0.15 -0.11 -0.04 -0.15 0.03 -0.02 -0.04 -0.01 17 8 0.00 -0.10 0.12 -0.02 0.06 -0.05 0.02 0.01 -0.02 18 1 0.09 -0.03 0.00 -0.02 0.00 -0.01 0.05 -0.02 -0.01 19 8 0.04 0.06 0.04 -0.03 -0.02 0.00 -0.02 0.03 0.00 20 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 1139.1962 1158.8658 1174.6471 Red. masses -- 1.6876 1.4940 2.4038 Frc consts -- 1.2904 1.1821 1.9542 IR Inten -- 4.8383 7.4718 5.7188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.01 0.03 -0.03 -0.06 0.00 0.11 2 1 -0.01 0.00 0.03 -0.02 0.04 -0.03 0.16 -0.13 -0.11 3 1 0.01 -0.10 0.06 -0.01 0.03 -0.03 -0.09 0.17 -0.25 4 1 -0.02 -0.07 0.03 -0.03 0.08 -0.04 0.27 -0.34 0.17 5 6 -0.06 0.07 0.01 0.03 -0.08 0.00 0.07 0.06 -0.16 6 1 -0.01 0.21 -0.01 0.02 -0.20 0.02 0.17 0.10 -0.16 7 6 -0.04 -0.12 -0.10 -0.02 0.10 0.01 -0.06 -0.03 0.17 8 1 -0.04 -0.22 -0.11 -0.17 0.21 0.00 0.00 -0.06 0.17 9 6 0.06 0.03 -0.01 -0.04 -0.10 -0.04 0.05 0.06 -0.16 10 1 -0.43 -0.29 0.23 -0.06 -0.37 -0.03 -0.19 0.00 -0.04 11 1 0.20 0.45 0.43 0.05 0.39 0.63 0.12 0.20 0.09 12 6 -0.03 0.01 -0.03 0.06 0.05 0.04 -0.01 -0.06 0.09 13 1 0.09 -0.11 -0.12 -0.14 0.09 0.19 -0.03 0.32 0.09 14 1 0.05 0.07 0.09 -0.15 0.03 0.05 0.11 -0.16 -0.25 15 1 0.01 0.04 0.11 0.03 -0.15 -0.19 -0.13 0.27 0.03 16 8 0.01 0.02 -0.03 0.00 0.01 0.02 0.00 -0.02 0.02 17 8 0.00 -0.04 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.01 18 1 0.07 -0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 0.01 19 8 0.05 0.05 0.06 -0.01 -0.02 -0.02 -0.01 -0.02 -0.04 20 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1186.1474 1291.0417 1319.5428 Red. masses -- 2.5198 1.3201 1.2870 Frc consts -- 2.0888 1.2964 1.3204 IR Inten -- 14.7267 0.4482 3.8650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 -0.09 0.02 -0.01 -0.06 0.00 0.00 0.00 2 1 0.15 -0.32 0.27 -0.06 0.01 0.12 0.00 0.00 0.01 3 1 0.06 0.42 0.02 0.06 -0.06 0.15 0.00 0.00 0.01 4 1 0.13 0.42 -0.18 -0.08 0.11 -0.07 0.00 0.00 0.00 5 6 0.22 0.07 0.15 -0.05 0.02 0.07 0.01 -0.01 0.01 6 1 0.33 0.11 0.16 0.41 -0.18 0.14 0.01 0.05 0.00 7 6 0.01 -0.03 0.01 -0.10 0.03 0.02 -0.05 -0.01 0.03 8 1 -0.29 0.01 -0.02 0.72 -0.24 0.11 0.41 0.57 0.16 9 6 0.00 0.02 0.00 0.01 0.04 -0.03 0.07 -0.10 -0.01 10 1 -0.09 0.07 0.06 0.06 -0.24 -0.08 -0.27 0.47 0.21 11 1 0.01 0.12 0.05 0.04 0.02 0.01 0.05 0.00 0.10 12 6 -0.01 -0.01 -0.02 0.01 -0.02 0.03 -0.04 0.03 -0.04 13 1 0.03 -0.02 -0.04 0.00 0.09 0.03 -0.01 -0.06 -0.05 14 1 0.03 -0.01 -0.01 0.02 -0.07 -0.09 0.03 0.12 0.20 15 1 0.00 0.02 0.03 -0.03 0.03 -0.06 0.04 0.01 0.19 16 8 -0.10 -0.07 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.00 -0.05 0.02 0.00 0.07 -0.02 -0.01 19 8 -0.03 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.04 20 8 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1352.2976 1375.2438 1396.4389 Red. masses -- 1.2138 1.3717 1.1705 Frc consts -- 1.3078 1.5285 1.3449 IR Inten -- 2.8836 6.0904 21.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.02 0.00 0.05 -0.01 0.01 0.00 2 1 -0.05 0.10 -0.06 -0.06 0.12 -0.23 0.04 -0.04 0.00 3 1 -0.03 0.00 -0.12 -0.03 0.19 -0.19 -0.02 -0.02 0.01 4 1 -0.09 -0.03 0.03 0.03 0.14 0.01 0.03 -0.02 0.01 5 6 -0.08 -0.08 0.01 0.08 -0.12 0.06 0.03 0.00 0.00 6 1 0.69 0.60 -0.03 -0.47 0.60 -0.10 -0.14 0.01 -0.01 7 6 0.03 -0.01 0.02 -0.05 0.04 -0.04 -0.02 -0.05 -0.01 8 1 -0.17 0.24 0.02 0.36 -0.25 -0.01 0.10 0.32 0.06 9 6 -0.02 0.01 0.02 0.00 0.01 -0.01 -0.02 0.06 0.03 10 1 0.06 -0.06 -0.03 0.01 -0.06 -0.02 0.09 -0.25 -0.05 11 1 -0.01 0.00 -0.03 0.03 0.00 0.01 0.00 -0.01 -0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 13 1 0.00 -0.01 0.01 0.03 0.00 -0.01 0.14 -0.06 -0.08 14 1 -0.03 -0.01 -0.01 0.03 -0.02 -0.05 0.07 -0.07 -0.17 15 1 0.00 -0.01 -0.03 -0.01 -0.03 -0.03 -0.03 -0.13 -0.18 16 8 0.00 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.00 -0.10 0.03 0.01 0.77 -0.21 -0.11 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 -0.02 37 38 39 A A A Frequencies -- 1410.6977 1421.0363 1423.5920 Red. masses -- 1.2094 1.3513 1.4088 Frc consts -- 1.4181 1.6077 1.6822 IR Inten -- 17.1734 17.4529 41.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.04 -0.12 0.06 0.01 -0.05 0.03 2 1 -0.04 0.04 -0.05 -0.35 0.29 -0.32 -0.12 0.10 -0.14 3 1 0.01 0.05 -0.04 0.10 0.39 -0.24 0.04 0.18 -0.10 4 1 -0.01 0.07 -0.01 -0.10 0.48 -0.07 -0.01 0.20 -0.03 5 6 0.00 -0.01 0.00 -0.04 0.05 -0.03 0.01 0.04 -0.02 6 1 0.01 0.02 0.00 0.13 -0.19 0.02 -0.15 -0.12 -0.01 7 6 0.00 0.03 0.00 0.01 0.02 0.02 -0.02 -0.11 -0.02 8 1 0.00 -0.19 -0.03 -0.08 -0.14 -0.01 0.09 0.61 0.07 9 6 0.00 0.01 0.00 0.02 -0.03 -0.02 -0.03 0.09 0.05 10 1 0.01 -0.02 0.00 -0.06 0.15 0.03 0.13 -0.37 -0.07 11 1 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.02 -0.02 -0.03 12 6 0.05 -0.07 -0.08 -0.02 0.03 0.02 0.04 -0.05 -0.03 13 1 -0.36 0.23 0.24 0.09 -0.06 -0.07 -0.08 0.10 0.07 14 1 -0.25 0.09 0.37 0.10 -0.01 -0.08 -0.13 -0.01 0.10 15 1 0.02 0.41 0.33 0.01 -0.13 -0.06 -0.03 0.18 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 0.43 -0.12 -0.06 0.18 -0.05 -0.02 -0.39 0.11 0.06 19 8 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.02 0.02 -0.02 20 8 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 40 41 42 A A A Frequencies -- 1489.9687 1494.3401 1494.6396 Red. masses -- 1.0431 1.0449 1.0529 Frc consts -- 1.3643 1.3747 1.3858 IR Inten -- 3.8028 5.1736 6.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.01 2 1 -0.05 0.02 0.08 -0.34 0.16 0.52 0.17 -0.09 -0.20 3 1 0.02 0.05 -0.01 0.12 0.40 -0.07 -0.07 -0.19 -0.03 4 1 -0.05 -0.06 0.01 -0.28 -0.40 0.06 0.05 0.17 -0.02 5 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 6 1 -0.01 0.01 0.00 -0.07 0.03 -0.03 0.02 -0.01 0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 -0.04 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 9 6 0.01 -0.03 0.01 -0.01 0.01 0.00 -0.02 0.00 0.01 10 1 -0.03 0.09 0.04 0.01 -0.04 -0.02 0.02 -0.03 -0.02 11 1 0.01 -0.05 0.04 0.00 -0.02 0.02 0.00 -0.03 0.03 12 6 0.01 -0.03 0.03 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 13 1 0.42 0.15 -0.31 -0.04 0.22 0.01 0.06 0.59 -0.09 14 1 -0.35 0.06 0.31 0.25 0.05 0.10 0.49 0.16 0.36 15 1 -0.29 0.34 -0.50 0.05 -0.16 0.03 0.03 -0.26 -0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 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 0.00 0.00 43 44 45 A A A Frequencies -- 1504.7282 1587.1727 3020.6729 Red. masses -- 1.0509 1.0591 1.0820 Frc consts -- 1.4019 1.5719 5.8170 IR Inten -- 7.1482 19.0680 16.5052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.24 0.20 -0.16 -0.01 0.01 0.00 0.01 0.01 0.00 3 1 0.22 0.21 0.60 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.63 -0.12 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.04 0.06 -0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.13 7 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 -0.08 8 1 -0.03 0.01 -0.01 0.04 0.01 0.01 -0.14 -0.10 0.94 9 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.11 0.08 -0.04 -0.01 0.00 -0.03 11 1 0.00 -0.01 0.00 -0.16 0.81 -0.53 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.01 0.06 -0.01 0.02 0.03 -0.02 -0.07 0.00 -0.08 14 1 0.04 0.02 0.04 0.00 0.02 0.04 0.00 -0.07 0.03 15 1 0.00 -0.03 -0.01 -0.01 -0.02 -0.06 0.17 0.06 -0.06 16 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 46 47 48 A A A Frequencies -- 3027.8772 3061.5673 3063.9277 Red. masses -- 1.0438 1.0493 1.0707 Frc consts -- 5.6384 5.7951 5.9220 IR Inten -- 17.6029 11.2255 19.9366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.04 -0.01 0.02 -0.01 2 1 0.00 0.00 0.00 -0.27 -0.32 -0.08 -0.19 -0.23 -0.06 3 1 0.00 0.00 0.00 0.39 -0.11 -0.12 0.29 -0.08 -0.09 4 1 0.00 0.00 0.01 -0.01 0.14 0.62 0.00 0.05 0.27 5 6 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 -0.07 6 1 0.00 0.01 0.03 0.04 -0.08 -0.48 -0.07 0.13 0.83 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.03 0.03 -0.21 0.01 0.01 -0.05 -0.02 -0.01 0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.28 -0.01 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.33 0.13 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.72 0.24 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 0.00 0.00 49 50 51 A A A Frequencies -- 3097.0423 3130.4449 3141.2432 Red. masses -- 1.0940 1.0933 1.1015 Frc consts -- 6.1827 6.3126 6.4041 IR Inten -- 9.7279 7.9827 15.8222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.07 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.35 0.07 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.12 0.12 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.14 0.70 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.01 -0.03 0.00 -0.05 0.00 0.00 0.01 10 1 -0.05 0.01 -0.09 0.32 -0.03 0.58 -0.05 0.00 -0.09 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.07 -0.04 -0.03 0.01 -0.05 0.04 0.00 -0.01 0.01 13 1 0.46 0.00 0.61 -0.18 -0.01 -0.22 -0.03 0.00 -0.04 14 1 -0.04 0.29 -0.12 -0.05 0.63 -0.24 -0.01 0.08 -0.03 15 1 0.48 0.16 -0.18 0.13 0.03 -0.03 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 0.00 0.00 52 53 54 A A A Frequencies -- 3143.4311 3152.9300 3830.2839 Red. masses -- 1.0934 1.1029 1.0685 Frc consts -- 6.3658 6.4598 9.2357 IR Inten -- 17.1690 9.2718 42.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.09 -0.03 0.00 0.00 0.00 0.00 2 1 0.04 0.05 0.01 0.44 0.55 0.13 0.00 0.00 0.00 3 1 -0.06 0.02 0.02 0.64 -0.20 -0.19 0.00 0.00 0.00 4 1 0.00 0.02 0.10 -0.02 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 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.35 -0.03 0.65 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.22 0.01 0.28 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.52 0.20 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.80 -0.56 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 -0.01 -0.05 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 965.258771310.230741991.49758 X 0.98615 -0.16572 -0.00669 Y 0.16571 0.98617 -0.00169 Z 0.00688 0.00055 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08973 0.06611 0.04349 Rotational constants (GHZ): 1.86970 1.37742 0.90622 1 imaginary frequencies ignored. Zero-point vibrational energy 418542.8 (Joules/Mol) 100.03412 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.97 152.68 192.77 275.55 295.49 (Kelvin) 307.59 310.47 382.55 419.00 470.10 615.48 676.39 718.10 744.33 815.87 880.34 1194.95 1280.52 1310.96 1352.23 1436.25 1508.48 1536.86 1569.00 1590.13 1627.12 1639.05 1667.35 1690.05 1706.60 1857.52 1898.53 1945.65 1978.67 2009.16 2029.68 2044.55 2048.23 2143.73 2150.02 2150.45 2164.97 2283.58 4346.07 4356.43 4404.91 4408.30 4455.95 4504.01 4519.54 4522.69 4536.36 5510.92 Zero-point correction= 0.159415 (Hartree/Particle) Thermal correction to Energy= 0.169867 Thermal correction to Enthalpy= 0.170811 Thermal correction to Gibbs Free Energy= 0.122671 Sum of electronic and zero-point Energies= -497.659278 Sum of electronic and thermal Energies= -497.648826 Sum of electronic and thermal Enthalpies= -497.647881 Sum of electronic and thermal Free Energies= -497.696021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.593 37.572 101.319 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.311 Vibrational 104.816 31.610 30.016 Vibration 1 0.593 1.984 5.885 Vibration 2 0.605 1.944 3.339 Vibration 3 0.613 1.919 2.888 Vibration 4 0.634 1.852 2.213 Vibration 5 0.640 1.832 2.084 Vibration 6 0.644 1.820 2.011 Vibration 7 0.645 1.817 1.994 Vibration 8 0.672 1.736 1.623 Vibration 9 0.687 1.690 1.467 Vibration 10 0.710 1.622 1.276 Vibration 11 0.789 1.410 0.866 Vibration 12 0.827 1.316 0.737 Vibration 13 0.855 1.252 0.660 Vibration 14 0.872 1.212 0.616 Vibration 15 0.923 1.103 0.510 Vibration 16 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.376014D-56 -56.424796 -129.922894 Total V=0 0.795499D+17 16.900639 38.915160 Vib (Bot) 0.536375D-70 -70.270531 -161.803878 Vib (Bot) 1 0.709848D+01 0.851165 1.959880 Vib (Bot) 2 0.193166D+01 0.285930 0.658378 Vib (Bot) 3 0.152006D+01 0.181859 0.418747 Vib (Bot) 4 0.104443D+01 0.018878 0.043469 Vib (Bot) 5 0.968870D+00 -0.013734 -0.031625 Vib (Bot) 6 0.927606D+00 -0.032637 -0.075148 Vib (Bot) 7 0.918279D+00 -0.037026 -0.085254 Vib (Bot) 8 0.728380D+00 -0.137642 -0.316933 Vib (Bot) 9 0.656217D+00 -0.182953 -0.421264 Vib (Bot) 10 0.572999D+00 -0.241846 -0.556871 Vib (Bot) 11 0.408010D+00 -0.389329 -0.896463 Vib (Bot) 12 0.358759D+00 -0.445197 -1.025105 Vib (Bot) 13 0.329556D+00 -0.482071 -1.110010 Vib (Bot) 14 0.312770D+00 -0.504775 -1.162288 Vib (Bot) 15 0.272197D+00 -0.565116 -1.301227 Vib (Bot) 16 0.241058D+00 -0.617879 -1.422719 Vib (V=0) 0.113476D+04 3.054904 7.034177 Vib (V=0) 1 0.761606D+01 0.881731 2.030260 Vib (V=0) 2 0.249532D+01 0.397126 0.914417 Vib (V=0) 3 0.210018D+01 0.322256 0.742022 Vib (V=0) 4 0.165794D+01 0.219569 0.505577 Vib (V=0) 5 0.159028D+01 0.201473 0.463910 Vib (V=0) 6 0.155378D+01 0.191390 0.440691 Vib (V=0) 7 0.154558D+01 0.189091 0.435399 Vib (V=0) 8 0.138348D+01 0.140973 0.324602 Vib (V=0) 9 0.132500D+01 0.122215 0.281410 Vib (V=0) 10 0.126048D+01 0.100536 0.231492 Vib (V=0) 11 0.114535D+01 0.058937 0.135707 Vib (V=0) 12 0.111539D+01 0.047428 0.109206 Vib (V=0) 13 0.109884D+01 0.040934 0.094253 Vib (V=0) 14 0.108977D+01 0.037334 0.085964 Vib (V=0) 15 0.106929D+01 0.029096 0.066995 Vib (V=0) 16 0.105508D+01 0.023284 0.053612 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.568110D+06 5.754432 13.250070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001056 0.000000451 -0.000000549 2 1 0.000000986 0.000000624 -0.000000321 3 1 0.000000969 0.000001279 -0.000000986 4 1 0.000001130 0.000000468 -0.000000590 5 6 -0.000001075 -0.000001489 -0.000000345 6 1 -0.000000116 0.000000928 -0.000000381 7 6 0.000000375 0.000001869 -0.000002173 8 1 -0.000000277 -0.000001213 0.000001303 9 6 0.000000914 -0.000001415 -0.000001289 10 1 -0.000000047 0.000000141 0.000000530 11 1 0.000000381 0.000000864 0.000000795 12 6 0.000000754 -0.000000512 -0.000000061 13 1 -0.000000614 -0.000000359 0.000000535 14 1 -0.000001653 -0.000000598 0.000000537 15 1 -0.000000745 -0.000000516 0.000001210 16 8 -0.000000040 -0.000000471 0.000001225 17 8 -0.000004500 0.000003591 -0.000001825 18 1 0.000000683 -0.000002430 -0.000001163 19 8 -0.000005276 -0.000001792 0.000002302 20 8 0.000007097 0.000000580 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007097 RMS 0.000001697 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006590 RMS 0.000001605 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17478 0.00059 0.00215 0.00291 0.00539 Eigenvalues --- 0.00967 0.01097 0.02650 0.03477 0.03850 Eigenvalues --- 0.04392 0.04504 0.04540 0.05636 0.05712 Eigenvalues --- 0.05751 0.06408 0.07019 0.07070 0.09821 Eigenvalues --- 0.11588 0.12146 0.12538 0.13539 0.14286 Eigenvalues --- 0.14869 0.15106 0.16403 0.18587 0.18928 Eigenvalues --- 0.19548 0.22548 0.25173 0.26059 0.27750 Eigenvalues --- 0.29543 0.30570 0.31450 0.31914 0.32584 Eigenvalues --- 0.33168 0.34057 0.34196 0.34288 0.34593 Eigenvalues --- 0.34699 0.34878 0.35021 0.35253 0.42633 Eigenvalues --- 0.52603 0.55894 0.74461 1.69380 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D25 D31 1 0.94913 -0.17361 -0.07166 -0.06148 0.06141 A14 D26 D35 A20 D21 1 -0.06061 0.06051 -0.06051 -0.05716 0.05453 Angle between quadratic step and forces= 74.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013301 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R2 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R3 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R4 2.85569 0.00000 0.00000 0.00000 0.00000 2.85569 R5 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R6 2.93533 0.00000 0.00000 -0.00001 -0.00001 2.93532 R7 2.66901 0.00000 0.00000 0.00001 0.00001 2.66902 R8 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 R9 2.85217 0.00000 0.00000 0.00000 0.00000 2.85217 R10 2.68380 0.00000 0.00000 -0.00001 -0.00001 2.68379 R11 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R12 2.83656 0.00000 0.00000 0.00000 0.00000 2.83657 R13 2.24774 0.00000 0.00000 0.00001 0.00001 2.24775 R14 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R15 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R16 2.06826 0.00000 0.00000 0.00000 0.00000 2.06826 R17 2.62242 0.00000 0.00000 0.00001 0.00001 2.62243 R18 1.81907 0.00000 0.00000 0.00000 0.00000 1.81907 R19 2.69345 -0.00001 0.00000 0.00000 0.00000 2.69344 A1 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A2 1.89876 0.00000 0.00000 0.00000 0.00000 1.89876 A3 1.91294 0.00000 0.00000 0.00000 0.00000 1.91294 A4 1.89734 0.00000 0.00000 0.00000 0.00000 1.89735 A5 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A6 1.92814 0.00000 0.00000 0.00000 0.00000 1.92813 A7 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A8 1.96921 0.00000 0.00000 0.00000 0.00000 1.96921 A9 1.87721 0.00000 0.00000 0.00000 0.00000 1.87721 A10 1.88771 0.00000 0.00000 0.00000 0.00000 1.88771 A11 1.90225 0.00000 0.00000 0.00000 0.00000 1.90224 A12 1.88082 0.00000 0.00000 0.00000 0.00000 1.88082 A13 1.88406 0.00000 0.00000 0.00001 0.00001 1.88407 A14 1.97061 -0.00001 0.00000 0.00000 0.00000 1.97060 A15 1.81276 0.00000 0.00000 0.00000 0.00000 1.81277 A16 1.91944 0.00000 0.00000 0.00000 0.00000 1.91944 A17 1.90711 0.00000 0.00000 -0.00001 -0.00001 1.90710 A18 1.96539 0.00000 0.00000 0.00000 0.00000 1.96539 A19 1.96170 0.00000 0.00000 0.00001 0.00001 1.96170 A20 2.05299 0.00000 0.00000 0.00000 0.00000 2.05298 A21 2.01776 0.00000 0.00000 0.00000 0.00000 2.01777 A22 1.93882 0.00000 0.00000 0.00000 0.00000 1.93882 A23 1.94704 0.00000 0.00000 0.00000 0.00000 1.94704 A24 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A25 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A26 1.88124 0.00000 0.00000 -0.00001 -0.00001 1.88123 A27 1.88571 0.00000 0.00000 0.00000 0.00000 1.88571 A28 1.88695 0.00000 0.00000 0.00000 0.00000 1.88696 A29 1.74310 0.00000 0.00000 0.00000 0.00000 1.74309 A30 1.88126 0.00000 0.00000 -0.00003 -0.00003 1.88123 A31 1.76780 0.00000 0.00000 -0.00002 -0.00002 1.76777 D1 -1.12980 0.00000 0.00000 -0.00005 -0.00005 -1.12985 D2 0.99771 0.00000 0.00000 -0.00004 -0.00004 0.99767 D3 3.06957 0.00000 0.00000 -0.00004 -0.00004 3.06952 D4 0.96146 0.00000 0.00000 -0.00004 -0.00004 0.96141 D5 3.08897 0.00000 0.00000 -0.00004 -0.00004 3.08893 D6 -1.12236 0.00000 0.00000 -0.00004 -0.00004 -1.12240 D7 3.06134 0.00000 0.00000 -0.00004 -0.00004 3.06129 D8 -1.09433 0.00000 0.00000 -0.00004 -0.00004 -1.09437 D9 0.97752 0.00000 0.00000 -0.00004 -0.00004 0.97748 D10 0.69760 0.00000 0.00000 -0.00005 -0.00005 0.69756 D11 2.82314 0.00000 0.00000 -0.00003 -0.00003 2.82311 D12 -1.32573 0.00000 0.00000 -0.00004 -0.00004 -1.32577 D13 2.85697 0.00000 0.00000 -0.00004 -0.00004 2.85693 D14 -1.30068 0.00000 0.00000 -0.00003 -0.00003 -1.30071 D15 0.83364 0.00000 0.00000 -0.00003 -0.00003 0.83360 D16 -1.37215 0.00000 0.00000 -0.00004 -0.00004 -1.37219 D17 0.75339 0.00000 0.00000 -0.00003 -0.00003 0.75336 D18 2.88771 0.00000 0.00000 -0.00004 -0.00004 2.88767 D19 2.92925 0.00000 0.00000 0.00000 0.00000 2.92926 D20 0.81851 0.00000 0.00000 0.00000 0.00000 0.81852 D21 -1.22614 0.00000 0.00000 0.00000 0.00000 -1.22614 D22 1.72081 0.00000 0.00000 0.00004 0.00004 1.72086 D23 -2.15350 0.00000 0.00000 0.00006 0.00006 -2.15345 D24 -2.45690 0.00000 0.00000 0.00006 0.00006 -2.45684 D25 -0.04803 0.00000 0.00000 0.00007 0.00007 -0.04796 D26 -0.32546 0.00000 0.00000 0.00005 0.00005 -0.32541 D27 2.08341 0.00000 0.00000 0.00006 0.00006 2.08347 D28 3.04104 0.00000 0.00000 -0.00005 -0.00005 3.04099 D29 1.03401 0.00000 0.00000 -0.00006 -0.00006 1.03394 D30 -1.10438 0.00000 0.00000 -0.00006 -0.00006 -1.10444 D31 0.92732 0.00000 0.00000 0.00004 0.00004 0.92736 D32 3.03933 0.00000 0.00000 0.00004 0.00004 3.03937 D33 -1.15286 0.00000 0.00000 0.00004 0.00004 -1.15282 D34 -2.96999 0.00000 0.00000 0.00005 0.00005 -2.96994 D35 -0.85798 0.00000 0.00000 0.00005 0.00005 -0.85793 D36 1.23301 0.00000 0.00000 0.00006 0.00006 1.23307 D37 0.96850 0.00000 0.00000 0.00001 0.00001 0.96851 D38 -1.91395 0.00000 0.00000 -0.00068 -0.00068 -1.91463 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.468425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R5 R(5,6) 1.093 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4124 -DE/DX = 0.0 ! ! R8 R(7,8) 1.096 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5093 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4202 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0873 -DE/DX = 0.0 ! ! R12 R(9,12) 1.501 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1895 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3877 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7909 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6032 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7098 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4583 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.474 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4264 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.8274 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.5562 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1579 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.9907 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.7633 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9488 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.9074 -DE/DX = 0.0 ! ! A15 A(5,7,19) 103.8638 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9757 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.2692 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.6087 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.3969 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.6274 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.6093 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.0864 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5573 -DE/DX = 0.0 ! ! A24 A(9,12,15) 109.886 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.3527 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.787 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0434 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1145 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.8721 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.7881 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.2873 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.733 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 57.1647 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 175.8733 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.0874 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 176.9851 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -64.3064 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.4016 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -62.7006 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 56.0079 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 39.9696 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 161.754 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -75.9587 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 163.6921 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -74.5234 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 47.7639 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -78.6183 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 43.1662 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 165.4535 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 167.8339 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.8974 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.2528 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 98.5953 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -123.3867 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -140.7698 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -2.7519 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -18.6472 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 119.3708 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 174.2387 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 59.2443 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -63.2765 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 53.1316 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 174.141 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -66.0539 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -170.1679 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -49.1586 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 70.6465 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 55.4908 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1343 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 20:20:22 2017.