Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182056/Gau-11477.inp" -scrdir="/scratch/8182056/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 11482. 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 24-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-ts17.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 1.65199 -1.37816 -1.1119 1 1.20182 -2.35956 -0.93326 1 1.42903 -1.06961 -2.13904 1 2.7378 -1.46587 -1.00479 6 1.10241 -0.36327 -0.10901 6 -0.46275 -0.23494 -0.24739 1 -0.70004 -0.26802 -1.31879 6 -1.02888 1.03127 0.36758 1 0.13528 1.77603 0.41232 1 -1.25246 0.92178 1.43231 6 -2.03363 1.83197 -0.42302 1 -2.97636 1.26988 -0.51143 1 -2.25836 2.7871 0.06393 1 -1.67489 2.03957 -1.43833 6 1.55664 -0.6736 1.31944 1 1.14791 0.03346 2.04401 1 1.24072 -1.68168 1.60329 1 2.64941 -0.61696 1.36588 8 1.62358 0.8986 -0.57889 8 1.29554 1.9296 0.34406 8 -0.98488 -1.42091 0.37554 8 -2.42269 -1.45111 0.11191 1 -2.48692 -2.29512 -0.3713 Add virtual bond connecting atoms O20 and H9 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) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.529 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5765 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5307 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4438 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5172 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4378 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5085 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1724 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1011 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0966 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4221 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4621 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9747 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.78 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6754 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.896 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4351 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7877 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2151 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6896 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.7688 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.7042 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1422 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.9906 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.9482 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3244 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.7536 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 104.7953 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8802 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.6312 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.1658 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.793 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 118.6241 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.2955 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 109.9599 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.4985 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.5809 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.7667 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.5997 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2771 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.1435 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.077 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 108.9748 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.451 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1736 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.9546 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.8242 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 99.8516 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 107.2194 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 99.9084 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.89 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 67.2081 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -172.0186 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.3484 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -172.5534 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -51.7802 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.6358 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.5377 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 68.2356 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -39.6496 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -161.4162 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 75.7243 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -165.9867 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 72.2467 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -50.6128 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 71.6528 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -50.1138 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -172.9733 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.6174 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -57.7844 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 61.6466 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.8563 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 67.9767 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.5923 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 65.5363 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.6308 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.1997 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -174.3194 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 69.4639 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -53.6673 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -86.8299 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 133.9388 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 152.8324 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 13.6011 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 31.8919 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -107.3394 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -172.1575 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -57.6966 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 63.9616 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 68.4817 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -172.0485 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -50.8321 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -69.7701 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 49.6998 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 170.9161 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -53.7023 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 120.1425 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. 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 1.651985 -1.378164 -1.111903 2 1 0 1.201816 -2.359564 -0.933258 3 1 0 1.429032 -1.069611 -2.139035 4 1 0 2.737798 -1.465873 -1.004786 5 6 0 1.102414 -0.363265 -0.109013 6 6 0 -0.462754 -0.234943 -0.247386 7 1 0 -0.700036 -0.268022 -1.318790 8 6 0 -1.028883 1.031271 0.367582 9 1 0 0.135284 1.776026 0.412315 10 1 0 -1.252462 0.921776 1.432307 11 6 0 -2.033628 1.831969 -0.423024 12 1 0 -2.976362 1.269880 -0.511434 13 1 0 -2.258361 2.787104 0.063926 14 1 0 -1.674887 2.039572 -1.438329 15 6 0 1.556637 -0.673604 1.319442 16 1 0 1.147910 0.033459 2.044009 17 1 0 1.240716 -1.681681 1.603286 18 1 0 2.649407 -0.616961 1.365876 19 8 0 1.623580 0.898596 -0.578889 20 8 0 1.295542 1.929604 0.344063 21 8 0 -0.984876 -1.420914 0.375539 22 8 0 -2.422691 -1.451107 0.111914 23 1 0 -2.486917 -2.295118 -0.371295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094400 0.000000 3 H 1.095405 1.780310 0.000000 4 H 1.094603 1.778494 1.776630 0.000000 5 C 1.528999 2.162052 2.174073 2.166249 0.000000 6 C 2.554695 2.784821 2.802474 3.511748 1.576504 7 H 2.609065 2.853108 2.418321 3.654059 2.172892 8 C 3.896320 4.262155 4.091232 4.723030 2.591197 9 H 3.817399 4.477852 4.034950 4.392171 2.404930 10 H 4.494279 4.731445 4.889838 5.249997 3.093936 11 C 4.935914 5.319529 4.832585 5.829298 3.840887 12 H 5.366032 5.550493 5.246885 6.354476 4.411974 13 H 5.832910 6.281353 5.772708 6.647674 4.609722 14 H 4.780748 5.280427 4.448856 5.652247 3.905651 15 C 2.533167 2.836021 3.483413 2.724861 1.530723 16 H 3.493788 3.820155 4.335164 3.751119 2.189741 17 H 2.762882 2.625851 3.796717 3.014941 2.165483 18 H 2.777349 3.227724 3.738798 2.519624 2.152405 19 O 2.338492 3.304401 2.519076 2.648317 1.443846 20 O 3.631559 4.476304 3.896009 3.927946 2.345170 21 O 3.027763 2.715812 3.503348 3.970594 2.389601 22 O 4.255118 3.880042 4.477508 5.279951 3.695751 23 H 4.303465 3.731850 4.467821 5.327908 4.084623 6 7 8 9 10 6 C 0.000000 7 H 1.097863 0.000000 8 C 1.517230 2.154101 0.000000 9 H 2.199284 2.805818 1.382731 0.000000 10 H 2.187008 3.047840 1.093442 1.922489 0.000000 11 C 2.602041 2.644017 1.508538 2.324887 2.209281 12 H 2.941503 2.863324 2.149948 3.285093 2.621285 13 H 3.529007 3.697847 2.164896 2.621677 2.522647 14 H 2.839195 2.507910 2.166866 2.602126 3.109415 15 C 2.593321 3.495331 3.239992 2.973855 3.232493 16 H 2.813675 3.848924 2.923092 2.593140 2.631553 17 H 2.901697 3.781994 3.746752 3.820488 3.608761 18 H 3.526202 4.306734 4.152478 3.599511 4.194843 19 O 2.397414 2.703265 2.819392 1.991832 3.509568 20 O 2.850733 3.402495 2.492089 1.172366 2.948274 21 O 1.437767 2.069069 2.452593 3.387704 2.583904 22 O 2.334417 2.532616 2.858368 4.128906 2.956932 23 H 2.890832 2.863531 3.706301 4.905527 3.889122 11 12 13 14 15 11 C 0.000000 12 H 1.101139 0.000000 13 H 1.095403 1.774411 0.000000 14 H 1.096649 1.773527 1.776518 0.000000 15 C 4.712121 5.260924 5.301606 5.040771 0.000000 16 H 4.409430 5.006860 4.806867 4.911146 1.091784 17 H 5.212773 5.564845 5.880749 5.621378 1.093889 18 H 5.579269 6.223644 6.113012 5.798297 1.095222 19 O 3.777651 4.615395 4.364532 3.594489 2.465756 20 O 3.417796 4.406390 3.666607 3.465900 2.792172 21 O 3.509819 3.463107 4.407526 3.967518 2.812243 22 O 3.349047 2.845854 4.241667 3.891954 4.230566 23 H 4.152228 3.601167 5.105941 4.537344 4.673139 16 17 18 19 20 16 H 0.000000 17 H 1.773289 0.000000 18 H 1.771272 1.781685 0.000000 19 O 2.802556 3.400927 2.670458 0.000000 20 O 2.550878 3.824922 3.059746 1.422121 0.000000 21 O 3.073722 2.555117 3.851639 3.618716 4.053057 22 O 4.322744 3.962058 5.290973 4.729759 5.030741 23 H 4.946507 4.262690 5.675896 5.209519 5.715506 21 22 23 21 O 0.000000 22 O 1.462095 0.000000 23 H 1.891592 0.974664 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.651985 -1.378164 -1.111903 2 1 0 1.201815 -2.359564 -0.933258 3 1 0 1.429032 -1.069611 -2.139035 4 1 0 2.737798 -1.465874 -1.004786 5 6 0 1.102414 -0.363265 -0.109013 6 6 0 -0.462754 -0.234943 -0.247386 7 1 0 -0.700036 -0.268022 -1.318790 8 6 0 -1.028883 1.031271 0.367582 9 1 0 0.135284 1.776026 0.412315 10 1 0 -1.252462 0.921776 1.432307 11 6 0 -2.033628 1.831969 -0.423024 12 1 0 -2.976362 1.269881 -0.511434 13 1 0 -2.258360 2.787104 0.063926 14 1 0 -1.674887 2.039572 -1.438329 15 6 0 1.556637 -0.673604 1.319442 16 1 0 1.147910 0.033459 2.044009 17 1 0 1.240716 -1.681681 1.603286 18 1 0 2.649407 -0.616962 1.365876 19 8 0 1.623580 0.898596 -0.578889 20 8 0 1.295542 1.929604 0.344063 21 8 0 -0.984876 -1.420914 0.375539 22 8 0 -2.422691 -1.451107 0.111914 23 1 0 -2.486918 -2.295117 -0.371295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5542567 1.1450010 0.8108872 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.5171339389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 613.5016852124 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.135539226 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11743116D+03 **** Warning!!: The largest beta MO coefficient is 0.12666648D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.17D-01 8.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 7.86D-03 2.03D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.85D-04 4.70D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.61D-06 5.65D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.77D-07 4.59D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.14D-09 4.62D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.78D-11 5.01D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.16D-13 3.59D-08. 20 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-14 6.08D-09. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.55D-15 2.45D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.02D-15 2.27D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 9.21D-15 8.51D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 3.41D-15 3.12D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 3.55D-15 3.96D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 2.67D-15 3.21D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 6.62D-15 5.28D-09. 3 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 1.73D-15 2.27D-09. 3 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 6.21D-15 5.10D-09. 3 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 5.95D-15 5.20D-09. 3 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 7.82D-15 6.47D-09. 2 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.93D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 572 with 72 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32992 -19.32497 -19.31502 -19.30518 -10.36770 Alpha occ. eigenvalues -- -10.36026 -10.32029 -10.29297 -10.28803 -10.27972 Alpha occ. eigenvalues -- -1.23441 -1.22455 -1.03767 -0.99522 -0.90393 Alpha occ. eigenvalues -- -0.86537 -0.79832 -0.78985 -0.70857 -0.67640 Alpha occ. eigenvalues -- -0.63162 -0.60683 -0.58404 -0.57214 -0.55817 Alpha occ. eigenvalues -- -0.54161 -0.53710 -0.50718 -0.50129 -0.48994 Alpha occ. eigenvalues -- -0.47862 -0.47560 -0.46352 -0.45693 -0.44359 Alpha occ. eigenvalues -- -0.43160 -0.41829 -0.40757 -0.36813 -0.34937 Alpha occ. eigenvalues -- -0.30738 Alpha virt. eigenvalues -- 0.02496 0.03424 0.03775 0.03953 0.05170 Alpha virt. eigenvalues -- 0.05321 0.05495 0.05836 0.06409 0.07491 Alpha virt. eigenvalues -- 0.07682 0.07857 0.08123 0.08278 0.09686 Alpha virt. eigenvalues -- 0.10698 0.11036 0.11518 0.12202 0.12326 Alpha virt. eigenvalues -- 0.12501 0.12993 0.13161 0.13686 0.13998 Alpha virt. eigenvalues -- 0.14593 0.14723 0.15237 0.15316 0.15593 Alpha virt. eigenvalues -- 0.16306 0.16611 0.17702 0.18007 0.18252 Alpha virt. eigenvalues -- 0.18464 0.18785 0.19688 0.20326 0.21114 Alpha virt. eigenvalues -- 0.21385 0.21993 0.22690 0.22849 0.23239 Alpha virt. eigenvalues -- 0.23499 0.23735 0.24583 0.24751 0.24959 Alpha virt. eigenvalues -- 0.25638 0.26429 0.26811 0.27443 0.27687 Alpha virt. eigenvalues -- 0.28278 0.28673 0.28865 0.29523 0.29980 Alpha virt. eigenvalues -- 0.30645 0.30921 0.31612 0.31842 0.32288 Alpha virt. eigenvalues -- 0.32742 0.33322 0.33903 0.34304 0.34582 Alpha virt. eigenvalues -- 0.35147 0.35467 0.36097 0.36470 0.36865 Alpha virt. eigenvalues -- 0.37131 0.37655 0.38037 0.38556 0.39039 Alpha virt. eigenvalues -- 0.39141 0.39681 0.39811 0.40202 0.40645 Alpha virt. eigenvalues -- 0.41415 0.41476 0.41886 0.42380 0.42787 Alpha virt. eigenvalues -- 0.43014 0.43064 0.44134 0.44865 0.45279 Alpha virt. eigenvalues -- 0.45498 0.46042 0.46245 0.46491 0.46691 Alpha virt. eigenvalues -- 0.47316 0.47649 0.48232 0.48640 0.49193 Alpha virt. eigenvalues -- 0.49613 0.50659 0.51011 0.51200 0.51827 Alpha virt. eigenvalues -- 0.52030 0.52730 0.53372 0.53662 0.54099 Alpha virt. eigenvalues -- 0.54135 0.55049 0.55375 0.55892 0.56067 Alpha virt. eigenvalues -- 0.56911 0.57175 0.57614 0.57846 0.59194 Alpha virt. eigenvalues -- 0.59713 0.59827 0.60074 0.60696 0.61670 Alpha virt. eigenvalues -- 0.62025 0.62843 0.63291 0.63901 0.64293 Alpha virt. eigenvalues -- 0.65540 0.65959 0.66856 0.67458 0.67882 Alpha virt. eigenvalues -- 0.68469 0.69612 0.70240 0.71133 0.71377 Alpha virt. eigenvalues -- 0.72293 0.73013 0.73796 0.74021 0.74652 Alpha virt. eigenvalues -- 0.75498 0.75975 0.76938 0.77195 0.77635 Alpha virt. eigenvalues -- 0.78374 0.78940 0.79634 0.79912 0.80145 Alpha virt. eigenvalues -- 0.81241 0.81999 0.82158 0.82837 0.83308 Alpha virt. eigenvalues -- 0.83815 0.84557 0.85010 0.85908 0.86608 Alpha virt. eigenvalues -- 0.87314 0.87919 0.88054 0.88500 0.89151 Alpha virt. eigenvalues -- 0.89559 0.90496 0.90953 0.91658 0.92052 Alpha virt. eigenvalues -- 0.92141 0.92939 0.93312 0.93459 0.94441 Alpha virt. eigenvalues -- 0.94841 0.94921 0.95913 0.96643 0.96888 Alpha virt. eigenvalues -- 0.97277 0.97714 0.97943 0.98908 0.99482 Alpha virt. eigenvalues -- 1.00532 1.00772 1.01629 1.01979 1.02558 Alpha virt. eigenvalues -- 1.02953 1.03200 1.04281 1.04829 1.05346 Alpha virt. eigenvalues -- 1.05663 1.06691 1.07604 1.07997 1.08759 Alpha virt. eigenvalues -- 1.09022 1.09733 1.10438 1.11167 1.11973 Alpha virt. eigenvalues -- 1.12531 1.13347 1.13552 1.13983 1.14846 Alpha virt. eigenvalues -- 1.14987 1.16173 1.16912 1.17557 1.17853 Alpha virt. eigenvalues -- 1.18315 1.19071 1.19974 1.20511 1.21334 Alpha virt. eigenvalues -- 1.21509 1.21886 1.22154 1.23175 1.24803 Alpha virt. eigenvalues -- 1.25862 1.26614 1.27498 1.27647 1.28458 Alpha virt. eigenvalues -- 1.29022 1.30125 1.30705 1.31727 1.32222 Alpha virt. eigenvalues -- 1.32470 1.33433 1.34416 1.34531 1.35424 Alpha virt. eigenvalues -- 1.36290 1.36684 1.36954 1.38098 1.39034 Alpha virt. eigenvalues -- 1.40145 1.40512 1.41331 1.41660 1.42687 Alpha virt. eigenvalues -- 1.42975 1.43446 1.44600 1.45243 1.45787 Alpha virt. eigenvalues -- 1.46638 1.47133 1.47884 1.48674 1.49327 Alpha virt. eigenvalues -- 1.50052 1.50371 1.50891 1.51180 1.52106 Alpha virt. eigenvalues -- 1.52616 1.54128 1.54786 1.55298 1.56157 Alpha virt. eigenvalues -- 1.56816 1.57312 1.57440 1.58152 1.59097 Alpha virt. eigenvalues -- 1.59307 1.59827 1.60055 1.60891 1.61671 Alpha virt. eigenvalues -- 1.63063 1.63482 1.64112 1.64461 1.64639 Alpha virt. eigenvalues -- 1.65451 1.66292 1.66397 1.67100 1.67810 Alpha virt. eigenvalues -- 1.68946 1.69273 1.70349 1.70722 1.71239 Alpha virt. eigenvalues -- 1.72207 1.72800 1.73455 1.73931 1.74889 Alpha virt. eigenvalues -- 1.76091 1.76700 1.77121 1.77342 1.78122 Alpha virt. eigenvalues -- 1.78301 1.79431 1.80104 1.80962 1.81471 Alpha virt. eigenvalues -- 1.82587 1.83768 1.84003 1.84847 1.85798 Alpha virt. eigenvalues -- 1.87573 1.88250 1.88809 1.89083 1.89878 Alpha virt. eigenvalues -- 1.90572 1.91072 1.92461 1.92753 1.93197 Alpha virt. eigenvalues -- 1.93712 1.94926 1.95818 1.97863 1.98171 Alpha virt. eigenvalues -- 1.99273 1.99913 2.00897 2.01594 2.03556 Alpha virt. eigenvalues -- 2.04626 2.05020 2.05981 2.06903 2.07915 Alpha virt. eigenvalues -- 2.09160 2.09943 2.10483 2.10683 2.11259 Alpha virt. eigenvalues -- 2.12908 2.14083 2.14564 2.14589 2.16507 Alpha virt. eigenvalues -- 2.17599 2.18130 2.19113 2.20403 2.20728 Alpha virt. eigenvalues -- 2.20969 2.22264 2.23014 2.24814 2.25093 Alpha virt. eigenvalues -- 2.26110 2.26478 2.27439 2.28274 2.30064 Alpha virt. eigenvalues -- 2.31202 2.32099 2.32892 2.34507 2.35463 Alpha virt. eigenvalues -- 2.36570 2.37658 2.38842 2.40034 2.41008 Alpha virt. eigenvalues -- 2.42593 2.44098 2.44792 2.45723 2.45953 Alpha virt. eigenvalues -- 2.46897 2.49061 2.49847 2.51042 2.52995 Alpha virt. eigenvalues -- 2.54338 2.56276 2.57590 2.58147 2.61614 Alpha virt. eigenvalues -- 2.61751 2.64130 2.64911 2.65980 2.68104 Alpha virt. eigenvalues -- 2.69393 2.70623 2.72331 2.73125 2.75129 Alpha virt. eigenvalues -- 2.76286 2.78114 2.79100 2.82341 2.83574 Alpha virt. eigenvalues -- 2.84021 2.86885 2.88586 2.89411 2.91717 Alpha virt. eigenvalues -- 2.92806 2.93936 2.95481 2.97019 2.98346 Alpha virt. eigenvalues -- 3.00106 3.00604 3.03510 3.06393 3.06804 Alpha virt. eigenvalues -- 3.09912 3.11910 3.13382 3.16789 3.17074 Alpha virt. eigenvalues -- 3.18145 3.20606 3.21089 3.23999 3.24968 Alpha virt. eigenvalues -- 3.26036 3.26380 3.28878 3.30134 3.31678 Alpha virt. eigenvalues -- 3.33268 3.34564 3.37085 3.37981 3.38786 Alpha virt. eigenvalues -- 3.39659 3.41664 3.43076 3.43900 3.44323 Alpha virt. eigenvalues -- 3.44816 3.46024 3.46828 3.47967 3.49119 Alpha virt. eigenvalues -- 3.50623 3.51906 3.52165 3.52869 3.53655 Alpha virt. eigenvalues -- 3.55861 3.57077 3.57608 3.60051 3.60463 Alpha virt. eigenvalues -- 3.60887 3.61759 3.62933 3.64149 3.65394 Alpha virt. eigenvalues -- 3.66197 3.66819 3.67696 3.69250 3.69899 Alpha virt. eigenvalues -- 3.70394 3.72161 3.72708 3.73133 3.74499 Alpha virt. eigenvalues -- 3.75261 3.75685 3.77214 3.78656 3.79876 Alpha virt. eigenvalues -- 3.80621 3.81643 3.82606 3.83724 3.84865 Alpha virt. eigenvalues -- 3.88117 3.88321 3.89422 3.90573 3.91628 Alpha virt. eigenvalues -- 3.92503 3.93570 3.94854 3.95480 3.96232 Alpha virt. eigenvalues -- 3.98221 3.99239 4.00431 4.01005 4.01896 Alpha virt. eigenvalues -- 4.02588 4.04478 4.05233 4.06301 4.07360 Alpha virt. eigenvalues -- 4.08300 4.09375 4.11284 4.12508 4.12818 Alpha virt. eigenvalues -- 4.13584 4.14322 4.15604 4.17865 4.18372 Alpha virt. eigenvalues -- 4.19500 4.20992 4.21323 4.22714 4.23971 Alpha virt. eigenvalues -- 4.25203 4.25799 4.27034 4.28698 4.29208 Alpha virt. eigenvalues -- 4.30059 4.33690 4.34404 4.34614 4.35581 Alpha virt. eigenvalues -- 4.39197 4.39525 4.40720 4.42042 4.44039 Alpha virt. eigenvalues -- 4.44410 4.46282 4.47523 4.49443 4.50594 Alpha virt. eigenvalues -- 4.51594 4.52820 4.54873 4.56070 4.56924 Alpha virt. eigenvalues -- 4.57249 4.58950 4.59204 4.60798 4.61467 Alpha virt. eigenvalues -- 4.62896 4.62989 4.64370 4.66906 4.67396 Alpha virt. eigenvalues -- 4.68310 4.70375 4.70723 4.71681 4.74680 Alpha virt. eigenvalues -- 4.75848 4.77545 4.80037 4.80288 4.83099 Alpha virt. eigenvalues -- 4.83346 4.86310 4.86807 4.88324 4.90442 Alpha virt. eigenvalues -- 4.90871 4.92364 4.94012 4.96375 4.97529 Alpha virt. eigenvalues -- 4.99353 5.00828 5.01999 5.03068 5.03971 Alpha virt. eigenvalues -- 5.04747 5.06517 5.06938 5.07706 5.10004 Alpha virt. eigenvalues -- 5.10751 5.11902 5.12504 5.14311 5.14410 Alpha virt. eigenvalues -- 5.16724 5.17569 5.19390 5.21655 5.22473 Alpha virt. eigenvalues -- 5.22806 5.25584 5.26099 5.28255 5.29295 Alpha virt. eigenvalues -- 5.30631 5.32217 5.34792 5.35364 5.37588 Alpha virt. eigenvalues -- 5.38618 5.39171 5.39977 5.42725 5.43616 Alpha virt. eigenvalues -- 5.47540 5.48095 5.50571 5.52307 5.54473 Alpha virt. eigenvalues -- 5.56687 5.58307 5.60282 5.63273 5.64087 Alpha virt. eigenvalues -- 5.65265 5.71807 5.74144 5.75313 5.81053 Alpha virt. eigenvalues -- 5.81984 5.83110 5.85358 5.87669 5.91036 Alpha virt. eigenvalues -- 5.91512 5.94720 5.95940 5.99057 6.01505 Alpha virt. eigenvalues -- 6.03988 6.04565 6.08723 6.10883 6.14855 Alpha virt. eigenvalues -- 6.16639 6.29389 6.31353 6.32932 6.36178 Alpha virt. eigenvalues -- 6.39724 6.42831 6.44059 6.49576 6.51529 Alpha virt. eigenvalues -- 6.54241 6.57468 6.59087 6.59827 6.60802 Alpha virt. eigenvalues -- 6.63487 6.66588 6.67258 6.68578 6.72126 Alpha virt. eigenvalues -- 6.74501 6.75400 6.77612 6.78391 6.82260 Alpha virt. eigenvalues -- 6.84207 6.87703 6.89421 6.94314 6.95300 Alpha virt. eigenvalues -- 6.97773 7.00564 7.02428 7.03356 7.06692 Alpha virt. eigenvalues -- 7.08663 7.12195 7.12905 7.14236 7.17284 Alpha virt. eigenvalues -- 7.21574 7.23692 7.26477 7.33865 7.40946 Alpha virt. eigenvalues -- 7.46920 7.48203 7.53645 7.59102 7.61630 Alpha virt. eigenvalues -- 7.69926 7.83120 7.86249 7.98179 8.03910 Alpha virt. eigenvalues -- 8.14641 8.33031 8.46033 14.43789 14.89258 Alpha virt. eigenvalues -- 15.64191 15.77641 17.07228 17.47405 17.89605 Alpha virt. eigenvalues -- 18.29494 18.54951 19.43756 Beta occ. eigenvalues -- -19.32885 -19.32498 -19.31400 -19.29524 -10.36733 Beta occ. eigenvalues -- -10.36053 -10.31238 -10.29312 -10.28805 -10.27969 Beta occ. eigenvalues -- -1.23260 -1.21364 -1.03528 -0.97982 -0.89096 Beta occ. eigenvalues -- -0.85928 -0.79795 -0.78731 -0.69633 -0.66785 Beta occ. eigenvalues -- -0.62884 -0.59817 -0.57976 -0.56268 -0.55549 Beta occ. eigenvalues -- -0.53733 -0.52143 -0.49793 -0.49429 -0.48822 Beta occ. eigenvalues -- -0.47605 -0.47385 -0.46117 -0.45270 -0.43392 Beta occ. eigenvalues -- -0.42265 -0.41178 -0.39482 -0.36440 -0.33465 Beta virt. eigenvalues -- -0.04652 0.02539 0.03525 0.03823 0.03984 Beta virt. eigenvalues -- 0.05252 0.05375 0.05556 0.05945 0.06484 Beta virt. eigenvalues -- 0.07563 0.07752 0.07973 0.08230 0.08376 Beta virt. eigenvalues -- 0.09816 0.10784 0.11212 0.11598 0.12260 Beta virt. eigenvalues -- 0.12397 0.12640 0.13203 0.13246 0.13784 Beta virt. eigenvalues -- 0.14075 0.14657 0.14849 0.15333 0.15381 Beta virt. eigenvalues -- 0.15696 0.16401 0.16712 0.17791 0.18050 Beta virt. eigenvalues -- 0.18326 0.18574 0.18902 0.19925 0.20482 Beta virt. eigenvalues -- 0.21243 0.21547 0.22123 0.22828 0.22992 Beta virt. eigenvalues -- 0.23388 0.23617 0.23886 0.24712 0.24880 Beta virt. eigenvalues -- 0.25103 0.25850 0.26573 0.26918 0.27515 Beta virt. eigenvalues -- 0.27873 0.28383 0.28785 0.29067 0.29663 Beta virt. eigenvalues -- 0.30202 0.30914 0.31046 0.31716 0.31974 Beta virt. eigenvalues -- 0.32345 0.32864 0.33418 0.33964 0.34411 Beta virt. eigenvalues -- 0.34781 0.35178 0.35719 0.36253 0.36624 Beta virt. eigenvalues -- 0.36987 0.37177 0.37719 0.38215 0.38700 Beta virt. eigenvalues -- 0.39195 0.39273 0.39791 0.39862 0.40381 Beta virt. eigenvalues -- 0.40843 0.41498 0.41564 0.42124 0.42631 Beta virt. eigenvalues -- 0.42914 0.43113 0.43449 0.44273 0.44918 Beta virt. eigenvalues -- 0.45353 0.45591 0.46162 0.46382 0.46613 Beta virt. eigenvalues -- 0.46806 0.47393 0.47751 0.48526 0.48712 Beta virt. eigenvalues -- 0.49293 0.49839 0.50802 0.51152 0.51390 Beta virt. eigenvalues -- 0.51939 0.52177 0.52812 0.53471 0.53769 Beta virt. eigenvalues -- 0.54131 0.54230 0.55307 0.55453 0.55989 Beta virt. eigenvalues -- 0.56180 0.57025 0.57418 0.57685 0.58104 Beta virt. eigenvalues -- 0.59237 0.59754 0.59954 0.60194 0.60721 Beta virt. eigenvalues -- 0.61827 0.62162 0.63078 0.63449 0.63952 Beta virt. eigenvalues -- 0.64415 0.65632 0.66034 0.66895 0.67519 Beta virt. eigenvalues -- 0.67967 0.68559 0.69799 0.70310 0.71198 Beta virt. eigenvalues -- 0.71451 0.72388 0.73073 0.73827 0.74085 Beta virt. eigenvalues -- 0.74699 0.75565 0.76027 0.77012 0.77241 Beta virt. eigenvalues -- 0.77696 0.78571 0.79027 0.79707 0.79952 Beta virt. eigenvalues -- 0.80213 0.81271 0.82126 0.82243 0.82918 Beta virt. eigenvalues -- 0.83432 0.83899 0.84621 0.85087 0.86023 Beta virt. eigenvalues -- 0.86691 0.87442 0.88060 0.88196 0.88544 Beta virt. eigenvalues -- 0.89226 0.89653 0.90573 0.91077 0.91741 Beta virt. eigenvalues -- 0.92108 0.92245 0.92972 0.93410 0.93496 Beta virt. eigenvalues -- 0.94562 0.94947 0.95043 0.96037 0.96708 Beta virt. eigenvalues -- 0.96946 0.97350 0.97819 0.98042 0.98970 Beta virt. eigenvalues -- 0.99577 1.00683 1.00826 1.01743 1.02050 Beta virt. eigenvalues -- 1.02642 1.03060 1.03337 1.04406 1.04892 Beta virt. eigenvalues -- 1.05414 1.05754 1.06786 1.07717 1.08172 Beta virt. eigenvalues -- 1.08838 1.09128 1.09836 1.10490 1.11249 Beta virt. eigenvalues -- 1.12057 1.12604 1.13420 1.13684 1.14139 Beta virt. eigenvalues -- 1.14887 1.15100 1.16224 1.16970 1.17618 Beta virt. eigenvalues -- 1.17889 1.18452 1.19136 1.20037 1.20645 Beta virt. eigenvalues -- 1.21454 1.21600 1.21952 1.22180 1.23283 Beta virt. eigenvalues -- 1.24882 1.25894 1.26673 1.27569 1.27704 Beta virt. eigenvalues -- 1.28492 1.29110 1.30164 1.30765 1.31789 Beta virt. eigenvalues -- 1.32295 1.32541 1.33511 1.34521 1.34718 Beta virt. eigenvalues -- 1.35532 1.36392 1.36749 1.37001 1.38137 Beta virt. eigenvalues -- 1.39123 1.40224 1.40603 1.41432 1.41698 Beta virt. eigenvalues -- 1.42749 1.43014 1.43501 1.44643 1.45297 Beta virt. eigenvalues -- 1.45834 1.46688 1.47272 1.47963 1.48850 Beta virt. eigenvalues -- 1.49396 1.50132 1.50575 1.51039 1.51378 Beta virt. eigenvalues -- 1.52327 1.52764 1.54223 1.54921 1.55370 Beta virt. eigenvalues -- 1.56306 1.56894 1.57431 1.57580 1.58249 Beta virt. eigenvalues -- 1.59238 1.59457 1.59920 1.60193 1.61014 Beta virt. eigenvalues -- 1.61788 1.63126 1.63552 1.64163 1.64569 Beta virt. eigenvalues -- 1.64743 1.65549 1.66346 1.66583 1.67257 Beta virt. eigenvalues -- 1.67980 1.69050 1.69401 1.70427 1.70789 Beta virt. eigenvalues -- 1.71364 1.72397 1.73023 1.73543 1.73991 Beta virt. eigenvalues -- 1.75053 1.76466 1.76780 1.77300 1.77458 Beta virt. eigenvalues -- 1.78204 1.78617 1.79498 1.80240 1.81131 Beta virt. eigenvalues -- 1.81666 1.82679 1.83884 1.84171 1.84977 Beta virt. eigenvalues -- 1.86012 1.87645 1.88412 1.88959 1.89317 Beta virt. eigenvalues -- 1.89962 1.90750 1.91272 1.92596 1.92925 Beta virt. eigenvalues -- 1.93379 1.93949 1.95129 1.95902 1.98055 Beta virt. eigenvalues -- 1.98450 1.99410 2.00138 2.01060 2.01875 Beta virt. eigenvalues -- 2.03761 2.04837 2.05303 2.06107 2.07037 Beta virt. eigenvalues -- 2.08068 2.09306 2.10020 2.10651 2.10780 Beta virt. eigenvalues -- 2.11364 2.13070 2.14254 2.14667 2.14718 Beta virt. eigenvalues -- 2.16687 2.17719 2.18432 2.19229 2.20533 Beta virt. eigenvalues -- 2.20933 2.21129 2.22456 2.23187 2.25090 Beta virt. eigenvalues -- 2.25254 2.26305 2.26620 2.27548 2.28379 Beta virt. eigenvalues -- 2.30231 2.31429 2.32666 2.33162 2.34743 Beta virt. eigenvalues -- 2.35567 2.36802 2.37820 2.39070 2.40178 Beta virt. eigenvalues -- 2.41285 2.42834 2.44296 2.44943 2.45901 Beta virt. eigenvalues -- 2.46204 2.47032 2.49277 2.50140 2.51242 Beta virt. eigenvalues -- 2.53238 2.54635 2.56435 2.57891 2.58440 Beta virt. eigenvalues -- 2.61864 2.62313 2.64296 2.65268 2.66318 Beta virt. eigenvalues -- 2.68312 2.69555 2.70802 2.72503 2.73319 Beta virt. eigenvalues -- 2.75338 2.76530 2.78291 2.79391 2.82535 Beta virt. eigenvalues -- 2.83771 2.84273 2.87173 2.88877 2.89584 Beta virt. eigenvalues -- 2.92019 2.93093 2.94119 2.95666 2.97399 Beta virt. eigenvalues -- 2.98792 3.00187 3.00928 3.03745 3.06734 Beta virt. eigenvalues -- 3.07195 3.10265 3.12121 3.13542 3.16937 Beta virt. eigenvalues -- 3.17259 3.18342 3.20961 3.21215 3.24187 Beta virt. eigenvalues -- 3.25348 3.26203 3.26587 3.29119 3.30280 Beta virt. eigenvalues -- 3.31920 3.33578 3.34773 3.37397 3.38301 Beta virt. eigenvalues -- 3.39240 3.40045 3.41898 3.43236 3.44071 Beta virt. eigenvalues -- 3.44560 3.45112 3.46280 3.47086 3.48306 Beta virt. eigenvalues -- 3.49396 3.50828 3.52168 3.52233 3.53041 Beta virt. eigenvalues -- 3.53854 3.56237 3.57239 3.57780 3.60403 Beta virt. eigenvalues -- 3.60660 3.61189 3.61968 3.63345 3.64541 Beta virt. eigenvalues -- 3.65725 3.66355 3.67207 3.67918 3.69480 Beta virt. eigenvalues -- 3.70100 3.70575 3.72579 3.72927 3.73264 Beta virt. eigenvalues -- 3.74738 3.75510 3.75983 3.77371 3.78831 Beta virt. eigenvalues -- 3.79996 3.80877 3.82394 3.82972 3.84111 Beta virt. eigenvalues -- 3.85199 3.88381 3.88649 3.89642 3.90738 Beta virt. eigenvalues -- 3.92022 3.92777 3.93820 3.94965 3.95708 Beta virt. eigenvalues -- 3.96883 3.98460 3.99473 4.00559 4.01250 Beta virt. eigenvalues -- 4.02129 4.03154 4.04607 4.05363 4.06509 Beta virt. eigenvalues -- 4.07809 4.08520 4.09655 4.11439 4.12644 Beta virt. eigenvalues -- 4.13054 4.13734 4.14645 4.15746 4.17998 Beta virt. eigenvalues -- 4.18725 4.19657 4.21582 4.21821 4.22940 Beta virt. eigenvalues -- 4.24248 4.25593 4.25964 4.27340 4.28930 Beta virt. eigenvalues -- 4.29476 4.30675 4.33857 4.34752 4.34873 Beta virt. eigenvalues -- 4.35737 4.39508 4.39750 4.41166 4.42224 Beta virt. eigenvalues -- 4.44144 4.44507 4.46422 4.47813 4.49618 Beta virt. eigenvalues -- 4.50732 4.51737 4.53072 4.55146 4.56299 Beta virt. eigenvalues -- 4.57198 4.57431 4.59267 4.59387 4.60969 Beta virt. eigenvalues -- 4.61694 4.63158 4.63181 4.64588 4.67105 Beta virt. eigenvalues -- 4.67554 4.68378 4.70617 4.70896 4.71796 Beta virt. eigenvalues -- 4.74983 4.76023 4.77688 4.80230 4.80519 Beta virt. eigenvalues -- 4.83332 4.83628 4.86483 4.87140 4.88723 Beta virt. eigenvalues -- 4.90758 4.90979 4.92574 4.94283 4.96514 Beta virt. eigenvalues -- 4.97759 4.99700 5.01056 5.02179 5.03368 Beta virt. eigenvalues -- 5.04089 5.04965 5.06754 5.07096 5.08060 Beta virt. eigenvalues -- 5.10070 5.10919 5.12114 5.12822 5.14522 Beta virt. eigenvalues -- 5.14625 5.16902 5.17687 5.19575 5.21747 Beta virt. eigenvalues -- 5.22751 5.22999 5.25760 5.26228 5.28620 Beta virt. eigenvalues -- 5.29510 5.30813 5.32325 5.34955 5.35572 Beta virt. eigenvalues -- 5.37738 5.38935 5.39346 5.40178 5.42864 Beta virt. eigenvalues -- 5.43777 5.47662 5.48537 5.50826 5.52427 Beta virt. eigenvalues -- 5.54741 5.56741 5.58608 5.60568 5.63361 Beta virt. eigenvalues -- 5.64524 5.65542 5.72242 5.74714 5.75844 Beta virt. eigenvalues -- 5.81437 5.82285 5.83305 5.85726 5.88286 Beta virt. eigenvalues -- 5.91139 5.91681 5.94884 5.96136 5.99283 Beta virt. eigenvalues -- 6.01573 6.04115 6.04773 6.08829 6.11047 Beta virt. eigenvalues -- 6.15121 6.16763 6.29630 6.31896 6.33092 Beta virt. eigenvalues -- 6.36893 6.40221 6.43248 6.44510 6.50018 Beta virt. eigenvalues -- 6.51896 6.54696 6.57764 6.59224 6.59894 Beta virt. eigenvalues -- 6.60970 6.63782 6.66931 6.67882 6.69257 Beta virt. eigenvalues -- 6.72783 6.75254 6.75616 6.78115 6.78588 Beta virt. eigenvalues -- 6.82393 6.84433 6.87837 6.89576 6.94665 Beta virt. eigenvalues -- 6.96617 6.97915 7.00924 7.02583 7.03708 Beta virt. eigenvalues -- 7.08216 7.08957 7.13342 7.13363 7.14925 Beta virt. eigenvalues -- 7.17935 7.21916 7.24178 7.28699 7.34301 Beta virt. eigenvalues -- 7.42080 7.47688 7.48681 7.54433 7.59885 Beta virt. eigenvalues -- 7.62945 7.70200 7.83399 7.87239 8.00355 Beta virt. eigenvalues -- 8.05260 8.14736 8.33119 8.46492 14.45072 Beta virt. eigenvalues -- 14.89337 15.64262 15.77789 17.07757 17.47477 Beta virt. eigenvalues -- 17.89639 18.29606 18.55518 19.43785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.217676 0.457148 0.508055 0.416277 -0.887743 0.030665 2 H 0.457148 0.400860 -0.003184 -0.015476 -0.092890 0.008984 3 H 0.508055 -0.003184 0.441598 -0.007299 -0.097064 -0.061380 4 H 0.416277 -0.015476 -0.007299 0.394215 -0.052750 0.003879 5 C -0.887743 -0.092890 -0.097064 -0.052750 7.310892 -0.922175 6 C 0.030665 0.008984 -0.061380 0.003879 -0.922175 6.848848 7 H -0.122577 -0.017257 -0.045758 0.003355 -0.179820 0.551172 8 C -0.052821 0.007540 0.008795 -0.005537 0.288488 -0.419741 9 H 0.006808 0.000993 0.000234 0.000144 -0.031267 0.017613 10 H -0.004006 0.000257 0.002276 -0.000798 0.060101 -0.370489 11 C 0.001705 0.000504 0.000233 -0.000171 -0.042744 0.016495 12 H 0.000846 0.000191 0.000126 -0.000025 -0.002523 -0.013595 13 H 0.001983 0.000081 -0.000216 0.000050 -0.018145 0.039951 14 H -0.001838 -0.000038 0.000030 0.000075 0.027320 -0.037876 15 C -0.155845 -0.025735 -0.001322 -0.020324 -0.577922 -0.002753 16 H 0.032024 -0.000350 0.004065 0.000585 -0.093747 -0.012860 17 H -0.030329 -0.000385 -0.003594 -0.001486 0.078646 0.010622 18 H -0.044516 -0.002573 -0.004511 -0.005770 -0.113158 0.007542 19 O 0.046170 0.001379 0.014989 0.007265 -0.718011 0.239738 20 O 0.007310 0.002499 -0.002982 -0.001607 -0.078379 0.125028 21 O 0.007081 0.001636 -0.009591 0.005851 0.033733 -0.364340 22 O -0.013403 -0.005486 -0.002639 0.000681 0.010808 -0.175403 23 H 0.000811 -0.000418 -0.000795 0.000242 -0.006199 0.024529 7 8 9 10 11 12 1 C -0.122577 -0.052821 0.006808 -0.004006 0.001705 0.000846 2 H -0.017257 0.007540 0.000993 0.000257 0.000504 0.000191 3 H -0.045758 0.008795 0.000234 0.002276 0.000233 0.000126 4 H 0.003355 -0.005537 0.000144 -0.000798 -0.000171 -0.000025 5 C -0.179820 0.288488 -0.031267 0.060101 -0.042744 -0.002523 6 C 0.551172 -0.419741 0.017613 -0.370489 0.016495 -0.013595 7 H 0.788427 -0.286747 -0.012876 -0.009888 0.019969 -0.014497 8 C -0.286747 6.704205 0.091623 0.445439 -0.169022 -0.008635 9 H -0.012876 0.091623 0.434208 -0.064476 -0.006825 0.007449 10 H -0.009888 0.445439 -0.064476 0.765214 -0.118592 -0.007848 11 C 0.019969 -0.169022 -0.006825 -0.118592 6.072973 0.390555 12 H -0.014497 -0.008635 0.007449 -0.007848 0.390555 0.349733 13 H 0.007407 -0.083878 -0.007037 -0.035818 0.483688 -0.004309 14 H -0.007636 0.035118 -0.009817 0.006233 0.349887 0.001465 15 C 0.039787 -0.086944 -0.008287 -0.005008 -0.003597 -0.000434 16 H -0.001467 -0.003524 -0.006790 -0.001586 -0.002758 -0.000330 17 H 0.003622 -0.004244 0.000108 -0.008568 -0.000046 -0.000192 18 H 0.003505 0.002119 -0.000926 -0.001420 -0.000241 -0.000064 19 O 0.036029 0.044546 0.043457 0.010205 0.006980 -0.000267 20 O 0.000004 -0.272170 0.078432 -0.050279 0.008139 0.001410 21 O -0.095639 0.099767 0.005571 0.063498 0.012217 0.000506 22 O 0.033056 0.010625 0.010303 -0.026000 -0.013639 0.007412 23 H 0.030208 -0.013850 -0.001313 0.001223 -0.000453 -0.002220 13 14 15 16 17 18 1 C 0.001983 -0.001838 -0.155845 0.032024 -0.030329 -0.044516 2 H 0.000081 -0.000038 -0.025735 -0.000350 -0.000385 -0.002573 3 H -0.000216 0.000030 -0.001322 0.004065 -0.003594 -0.004511 4 H 0.000050 0.000075 -0.020324 0.000585 -0.001486 -0.005770 5 C -0.018145 0.027320 -0.577922 -0.093747 0.078646 -0.113158 6 C 0.039951 -0.037876 -0.002753 -0.012860 0.010622 0.007542 7 H 0.007407 -0.007636 0.039787 -0.001467 0.003622 0.003505 8 C -0.083878 0.035118 -0.086944 -0.003524 -0.004244 0.002119 9 H -0.007037 -0.009817 -0.008287 -0.006790 0.000108 -0.000926 10 H -0.035818 0.006233 -0.005008 -0.001586 -0.008568 -0.001420 11 C 0.483688 0.349887 -0.003597 -0.002758 -0.000046 -0.000241 12 H -0.004309 0.001465 -0.000434 -0.000330 -0.000192 -0.000064 13 H 0.416254 -0.009058 0.001052 0.000595 0.000050 -0.000094 14 H -0.009058 0.367925 -0.002646 -0.000759 -0.000105 -0.000127 15 C 0.001052 -0.002646 6.822405 0.439353 0.332687 0.493988 16 H 0.000595 -0.000759 0.439353 0.367540 -0.011890 -0.001112 17 H 0.000050 -0.000105 0.332687 -0.011890 0.386841 -0.000347 18 H -0.000094 -0.000127 0.493988 -0.001112 -0.000347 0.399679 19 O 0.003240 -0.001188 0.105039 0.001964 -0.013748 0.001279 20 O -0.001449 -0.003166 -0.033328 0.008433 -0.001637 0.007922 21 O -0.004356 0.003943 0.036818 -0.000611 0.008989 0.002461 22 O -0.002353 -0.001407 -0.003859 -0.005298 -0.002406 -0.000061 23 H 0.000061 -0.000338 0.000268 0.000118 -0.000353 -0.000122 19 20 21 22 23 1 C 0.046170 0.007310 0.007081 -0.013403 0.000811 2 H 0.001379 0.002499 0.001636 -0.005486 -0.000418 3 H 0.014989 -0.002982 -0.009591 -0.002639 -0.000795 4 H 0.007265 -0.001607 0.005851 0.000681 0.000242 5 C -0.718011 -0.078379 0.033733 0.010808 -0.006199 6 C 0.239738 0.125028 -0.364340 -0.175403 0.024529 7 H 0.036029 0.000004 -0.095639 0.033056 0.030208 8 C 0.044546 -0.272170 0.099767 0.010625 -0.013850 9 H 0.043457 0.078432 0.005571 0.010303 -0.001313 10 H 0.010205 -0.050279 0.063498 -0.026000 0.001223 11 C 0.006980 0.008139 0.012217 -0.013639 -0.000453 12 H -0.000267 0.001410 0.000506 0.007412 -0.002220 13 H 0.003240 -0.001449 -0.004356 -0.002353 0.000061 14 H -0.001188 -0.003166 0.003943 -0.001407 -0.000338 15 C 0.105039 -0.033328 0.036818 -0.003859 0.000268 16 H 0.001964 0.008433 -0.000611 -0.005298 0.000118 17 H -0.013748 -0.001637 0.008989 -0.002406 -0.000353 18 H 0.001279 0.007922 0.002461 -0.000061 -0.000122 19 O 9.030787 -0.236872 0.011600 -0.003536 -0.000264 20 O -0.236872 9.026342 0.003270 0.000563 -0.000156 21 O 0.011600 0.003270 8.886834 -0.142663 0.014865 22 O -0.003536 0.000563 -0.142663 8.475928 0.159301 23 H -0.000264 -0.000156 0.014865 0.159301 0.638757 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018731 -0.005198 0.000472 0.003943 -0.031733 0.016479 2 H -0.005198 0.002088 0.000975 -0.002409 0.010819 -0.005906 3 H 0.000472 0.000975 -0.000486 -0.000817 -0.001044 0.001093 4 H 0.003943 -0.002409 -0.000817 0.003882 -0.012248 0.005809 5 C -0.031733 0.010819 -0.001044 -0.012248 0.108197 -0.052985 6 C 0.016479 -0.005906 0.001093 0.005809 -0.052985 0.071452 7 H 0.002343 -0.000714 -0.000309 0.000621 -0.017963 0.027214 8 C -0.015726 0.002020 -0.000756 -0.002337 0.053427 -0.129829 9 H 0.000648 -0.000263 -0.000220 0.000166 -0.009668 0.012729 10 H -0.002061 0.000227 -0.000091 -0.000233 0.005165 -0.022349 11 C 0.000409 -0.000036 0.000265 0.000032 0.001268 0.003501 12 H -0.000097 -0.000003 0.000008 -0.000007 -0.000034 0.000307 13 H 0.000259 -0.000008 0.000034 0.000020 0.000491 0.002182 14 H -0.000167 0.000033 -0.000018 -0.000042 0.000780 0.000243 15 C 0.002046 -0.000261 -0.000331 0.000479 -0.010459 0.027569 16 H 0.000390 -0.000120 0.000060 0.000211 -0.002802 0.000313 17 H 0.000743 -0.000226 0.000047 0.000106 -0.001039 -0.000498 18 H -0.001322 0.000198 -0.000045 -0.000441 0.003599 -0.000568 19 O 0.003860 -0.000937 -0.000234 0.003308 -0.005530 -0.013598 20 O 0.007085 -0.000604 0.000417 0.000661 -0.009394 0.044760 21 O -0.001104 0.000187 0.000033 -0.000303 0.003155 -0.027618 22 O 0.000754 -0.000093 0.000002 0.000066 -0.002377 0.006231 23 H 0.000401 -0.000054 -0.000008 0.000043 -0.001080 0.000517 7 8 9 10 11 12 1 C 0.002343 -0.015726 0.000648 -0.002061 0.000409 -0.000097 2 H -0.000714 0.002020 -0.000263 0.000227 -0.000036 -0.000003 3 H -0.000309 -0.000756 -0.000220 -0.000091 0.000265 0.000008 4 H 0.000621 -0.002337 0.000166 -0.000233 0.000032 -0.000007 5 C -0.017963 0.053427 -0.009668 0.005165 0.001268 -0.000034 6 C 0.027214 -0.129829 0.012729 -0.022349 0.003501 0.000307 7 H 0.005269 -0.014239 0.002375 -0.004487 -0.000926 -0.000246 8 C -0.014239 0.896056 -0.023345 0.047792 -0.004472 -0.006006 9 H 0.002375 -0.023345 -0.092627 -0.004098 0.004903 -0.000887 10 H -0.004487 0.047792 -0.004098 -0.019216 0.008687 0.002020 11 C -0.000926 -0.004472 0.004903 0.008687 -0.018927 0.015722 12 H -0.000246 -0.006006 -0.000887 0.002020 0.015722 0.018971 13 H 0.000705 -0.006580 0.003694 -0.001892 -0.004165 -0.002485 14 H -0.000469 -0.001210 0.001155 -0.000545 0.001256 0.000153 15 C 0.001907 -0.026337 0.000306 -0.002407 0.001114 -0.000039 16 H -0.000050 0.002120 -0.000479 -0.000218 -0.000002 -0.000058 17 H 0.000039 -0.000952 0.000452 -0.000063 0.000052 0.000004 18 H -0.000032 0.001779 -0.000660 0.000184 0.000025 0.000004 19 O -0.002256 0.040731 -0.003668 0.001787 -0.002220 -0.000151 20 O 0.008212 -0.171660 -0.015470 -0.010949 0.002840 0.000521 21 O -0.003418 0.005911 -0.003804 0.006252 0.001221 0.000335 22 O 0.000071 -0.001043 0.000673 -0.000993 0.000517 -0.000654 23 H 0.000458 -0.000125 0.000131 -0.000239 -0.000296 -0.000078 13 14 15 16 17 18 1 C 0.000259 -0.000167 0.002046 0.000390 0.000743 -0.001322 2 H -0.000008 0.000033 -0.000261 -0.000120 -0.000226 0.000198 3 H 0.000034 -0.000018 -0.000331 0.000060 0.000047 -0.000045 4 H 0.000020 -0.000042 0.000479 0.000211 0.000106 -0.000441 5 C 0.000491 0.000780 -0.010459 -0.002802 -0.001039 0.003599 6 C 0.002182 0.000243 0.027569 0.000313 -0.000498 -0.000568 7 H 0.000705 -0.000469 0.001907 -0.000050 0.000039 -0.000032 8 C -0.006580 -0.001210 -0.026337 0.002120 -0.000952 0.001779 9 H 0.003694 0.001155 0.000306 -0.000479 0.000452 -0.000660 10 H -0.001892 -0.000545 -0.002407 -0.000218 -0.000063 0.000184 11 C -0.004165 0.001256 0.001114 -0.000002 0.000052 0.000025 12 H -0.002485 0.000153 -0.000039 -0.000058 0.000004 0.000004 13 H 0.005660 0.002089 0.000212 0.000115 -0.000015 -0.000014 14 H 0.002089 0.003224 -0.000007 -0.000020 0.000016 0.000007 15 C 0.000212 -0.000007 0.000236 0.001420 0.001798 -0.001964 16 H 0.000115 -0.000020 0.001420 0.003014 -0.000315 -0.001046 17 H -0.000015 0.000016 0.001798 -0.000315 -0.001178 0.000554 18 H -0.000014 0.000007 -0.001964 -0.001046 0.000554 0.001057 19 O -0.000733 -0.000413 -0.003854 0.001141 -0.000225 -0.001731 20 O 0.002668 -0.000038 0.008999 -0.002740 0.000429 0.000372 21 O -0.000466 0.000106 -0.003112 -0.000379 0.000249 0.000137 22 O 0.000210 0.000076 0.000438 0.000020 0.000111 -0.000049 23 H 0.000033 -0.000022 0.000202 0.000043 0.000015 -0.000019 19 20 21 22 23 1 C 0.003860 0.007085 -0.001104 0.000754 0.000401 2 H -0.000937 -0.000604 0.000187 -0.000093 -0.000054 3 H -0.000234 0.000417 0.000033 0.000002 -0.000008 4 H 0.003308 0.000661 -0.000303 0.000066 0.000043 5 C -0.005530 -0.009394 0.003155 -0.002377 -0.001080 6 C -0.013598 0.044760 -0.027618 0.006231 0.000517 7 H -0.002256 0.008212 -0.003418 0.000071 0.000458 8 C 0.040731 -0.171660 0.005911 -0.001043 -0.000125 9 H -0.003668 -0.015470 -0.003804 0.000673 0.000131 10 H 0.001787 -0.010949 0.006252 -0.000993 -0.000239 11 C -0.002220 0.002840 0.001221 0.000517 -0.000296 12 H -0.000151 0.000521 0.000335 -0.000654 -0.000078 13 H -0.000733 0.002668 -0.000466 0.000210 0.000033 14 H -0.000413 -0.000038 0.000106 0.000076 -0.000022 15 C -0.003854 0.008999 -0.003112 0.000438 0.000202 16 H 0.001141 -0.002740 -0.000379 0.000020 0.000043 17 H -0.000225 0.000429 0.000249 0.000111 0.000015 18 H -0.001731 0.000372 0.000137 -0.000049 -0.000019 19 O 0.050124 -0.032240 0.001968 -0.000275 -0.000027 20 O -0.032240 0.533723 -0.003454 0.000687 0.000131 21 O 0.001968 -0.003454 0.058832 -0.002342 0.000517 22 O -0.000275 0.000687 -0.002342 0.000257 -0.000067 23 H -0.000027 0.000131 0.000517 -0.000067 0.000003 Mulliken charges and spin densities: 1 2 1 C -1.421480 0.001155 2 H 0.281719 -0.000288 3 H 0.259933 -0.000954 4 H 0.278624 0.000511 5 C 2.104549 0.028543 6 C 0.455546 -0.032953 7 H 0.277620 0.004103 8 C -0.331151 0.645220 9 H 0.452670 -0.127958 10 H 0.350327 0.002272 11 C -1.005257 0.010764 12 H 0.295245 0.027299 13 H 0.212303 0.002015 14 H 0.284002 0.006185 15 C -1.343391 -0.002045 16 H 0.288406 0.000616 17 H 0.257765 0.000100 18 H 0.256547 0.000025 19 O -0.630783 0.034828 20 O -0.587329 0.364956 21 O -0.581439 0.032904 22 O -0.310525 0.002222 23 H 0.156098 0.000479 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.601204 0.000424 5 C 2.104549 0.028543 6 C 0.733166 -0.028850 8 C 0.019175 0.647492 11 C -0.213706 0.046263 15 C -0.540674 -0.001304 19 O -0.630783 0.034828 20 O -0.134659 0.236998 21 O -0.581439 0.032904 22 O -0.154427 0.002701 APT charges: 1 1 C -2.658927 2 H 0.539476 3 H 0.551591 4 H 0.845573 5 C 1.697732 6 C -0.560031 7 H 0.593655 8 C -0.024355 9 H 0.528367 10 H 0.666285 11 C -2.458206 12 H 0.641666 13 H 0.831762 14 H 0.532342 15 C -2.143018 16 H 0.410101 17 H 0.579076 18 H 0.862381 19 O -0.368842 20 O -0.621914 21 O -0.349358 22 O -0.860660 23 H 0.765305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.722288 5 C 1.697732 6 C 0.033624 8 C 0.641930 11 C -0.452436 15 C -0.291460 19 O -0.368842 20 O -0.093547 21 O -0.349358 22 O -0.095354 Electronic spatial extent (au): = 1558.5387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9444 Y= -2.2542 Z= -0.8770 Tot= 3.1035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3268 YY= -60.2628 ZZ= -60.7066 XY= -4.8001 XZ= 3.0808 YZ= 3.6289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2281 YY= 0.8360 ZZ= 0.3921 XY= -4.8001 XZ= 3.0808 YZ= 3.6289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3722 YYY= -21.3230 ZZZ= -0.0666 XYY= -23.5698 XXY= -15.5281 XXZ= -4.4576 XZZ= -2.3521 YZZ= -0.5489 YYZ= -4.6873 XYZ= -5.7868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -964.5518 YYYY= -674.1252 ZZZZ= -275.2464 XXXY= 38.2482 XXXZ= 15.9735 YYYX= 50.2329 YYYZ= 12.6220 ZZZX= -4.4971 ZZZY= 1.5719 XXYY= -255.2717 XXZZ= -214.3620 YYZZ= -164.9630 XXYZ= 16.4281 YYXZ= 9.4384 ZZXY= 7.7752 N-N= 6.135016852124D+02 E-N=-2.484852866073D+03 KE= 5.336591334141D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.676 3.544 106.727 -0.855 3.912 97.244 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00096 -1.08111 -0.38577 -0.36062 2 H(1) -0.00011 -0.49651 -0.17717 -0.16562 3 H(1) -0.00003 -0.14632 -0.05221 -0.04881 4 H(1) 0.00022 1.00521 0.35869 0.33530 5 C(13) 0.00014 0.15793 0.05635 0.05268 6 C(13) 0.00980 11.02197 3.93291 3.67653 7 H(1) 0.00156 6.96462 2.48515 2.32315 8 C(13) 0.07129 80.13802 28.59524 26.73117 9 H(1) -0.02426 -108.44214 -38.69485 -36.17240 10 H(1) -0.00578 -25.82285 -9.21424 -8.61358 11 C(13) -0.00804 -9.04112 -3.22610 -3.01579 12 H(1) 0.02034 90.91062 32.43917 30.32452 13 H(1) 0.00263 11.77784 4.20263 3.92867 14 H(1) 0.00377 16.84478 6.01064 5.61881 15 C(13) 0.00039 0.44002 0.15701 0.14678 16 H(1) -0.00009 -0.40549 -0.14469 -0.13526 17 H(1) -0.00001 -0.04326 -0.01544 -0.01443 18 H(1) 0.00070 3.11399 1.11115 1.03871 19 O(17) 0.01901 -11.52518 -4.11247 -3.84438 20 O(17) 0.03015 -18.27819 -6.52211 -6.09695 21 O(17) 0.03071 -18.61328 -6.64168 -6.20872 22 O(17) 0.00081 -0.48864 -0.17436 -0.16299 23 H(1) -0.00008 -0.34199 -0.12203 -0.11408 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000782 0.001045 -0.000263 2 Atom -0.000970 0.002459 -0.001488 3 Atom -0.001064 0.000506 0.000558 4 Atom 0.000023 0.001354 -0.001376 5 Atom 0.040529 -0.012418 -0.028111 6 Atom -0.002643 -0.001192 0.003834 7 Atom -0.004834 0.001743 0.003091 8 Atom 0.344528 0.027603 -0.372131 9 Atom 0.182564 -0.069136 -0.113428 10 Atom -0.015958 -0.030574 0.046532 11 Atom 0.028285 -0.015313 -0.012972 12 Atom 0.008091 -0.002873 -0.005218 13 Atom 0.003005 0.004681 -0.007687 14 Atom -0.003566 -0.004625 0.008190 15 Atom -0.001922 0.000586 0.001336 16 Atom -0.001353 -0.000317 0.001670 17 Atom -0.001041 0.002339 -0.001298 18 Atom 0.000923 0.000863 -0.001787 19 Atom 0.270064 -0.119624 -0.150441 20 Atom 1.599007 -0.768295 -0.830712 21 Atom -0.071308 0.167985 -0.096677 22 Atom -0.002321 0.006743 -0.004422 23 Atom 0.000083 0.002104 -0.002187 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001435 -0.001879 0.002217 2 Atom -0.001368 -0.000632 0.001772 3 Atom -0.001112 -0.001445 0.002966 4 Atom -0.002222 -0.001145 0.001374 5 Atom 0.007492 -0.003113 0.003198 6 Atom -0.004439 0.007425 0.009557 7 Atom 0.001145 -0.000852 0.009372 8 Atom 0.539214 0.013186 0.012651 9 Atom 0.102982 -0.008660 0.002226 10 Atom 0.021533 -0.013270 -0.004019 11 Atom 0.000433 0.015858 -0.002986 12 Atom 0.001498 0.005489 -0.001857 13 Atom -0.009867 0.000916 -0.001357 14 Atom -0.002146 0.006843 -0.006615 15 Atom -0.002548 0.005036 -0.002954 16 Atom -0.002225 0.003738 -0.006240 17 Atom -0.001741 0.001124 -0.002856 18 Atom -0.003129 0.001746 -0.002234 19 Atom -0.046398 0.063395 -0.044799 20 Atom 0.448569 0.125514 0.037352 21 Atom -0.022966 -0.005518 -0.021096 22 Atom 0.016137 -0.006490 0.001088 23 Atom 0.002319 0.000807 0.001250 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -0.335 -0.120 -0.112 0.6400 -0.2044 0.7407 1 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 0.6253 0.6988 -0.3474 Bcc 0.0038 0.515 0.184 0.172 -0.4466 0.6855 0.5750 Baa -0.0022 -1.163 -0.415 -0.388 0.1276 -0.3208 0.9385 2 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 0.9419 0.3357 -0.0133 Bcc 0.0036 1.936 0.691 0.646 -0.3108 0.8857 0.3450 Baa -0.0025 -1.330 -0.474 -0.444 0.2490 -0.6328 0.7332 3 H(1) Bbb -0.0016 -0.873 -0.312 -0.291 0.9108 0.4104 0.0449 Bcc 0.0041 2.203 0.786 0.735 -0.3294 0.6566 0.6785 Baa -0.0020 -1.085 -0.387 -0.362 0.3742 -0.1271 0.9186 4 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 0.7334 0.6468 -0.2093 Bcc 0.0036 1.944 0.694 0.648 -0.5676 0.7520 0.3353 Baa -0.0290 -3.897 -1.390 -1.300 0.0670 -0.2176 0.9737 5 C(13) Bbb -0.0126 -1.695 -0.605 -0.565 -0.1231 0.9667 0.2244 Bcc 0.0417 5.592 1.995 1.865 0.9901 0.1349 -0.0380 Baa -0.0143 -1.920 -0.685 -0.640 0.5796 0.5988 -0.5527 6 C(13) Bbb 0.0022 0.300 0.107 0.100 0.7713 -0.6219 0.1351 Bcc 0.0121 1.620 0.578 0.540 0.2628 0.5046 0.8224 Baa -0.0077 -4.101 -1.463 -1.368 -0.4455 0.6578 -0.6073 7 H(1) Bbb -0.0041 -2.203 -0.786 -0.735 0.8952 0.3201 -0.3099 Bcc 0.0118 6.304 2.249 2.103 0.0094 0.6818 0.7315 Baa -0.3770 -50.594 -18.053 -16.876 -0.5337 0.7249 -0.4355 8 C(13) Bbb -0.3713 -49.831 -17.781 -16.622 -0.2726 0.3400 0.9000 Bcc 0.7484 100.425 35.834 33.498 0.8005 0.5991 0.0162 Baa -0.1161 -61.924 -22.096 -20.656 0.1673 -0.4097 0.8968 9 H(1) Bbb -0.1034 -55.187 -19.692 -18.408 -0.2920 0.8482 0.4420 Bcc 0.2195 117.111 41.788 39.064 0.9417 0.3358 -0.0222 Baa -0.0462 -24.666 -8.801 -8.228 -0.5934 0.8033 -0.0501 10 H(1) Bbb -0.0039 -2.087 -0.745 -0.696 0.7714 0.5854 0.2496 Bcc 0.0501 26.752 9.546 8.924 -0.2298 -0.1095 0.9671 Baa -0.0202 -2.707 -0.966 -0.903 -0.2696 0.5213 0.8097 11 C(13) Bbb -0.0135 -1.812 -0.647 -0.605 0.1772 0.8533 -0.4904 Bcc 0.0337 4.520 1.613 1.508 0.9465 -0.0113 0.3225 Baa -0.0082 -4.352 -1.553 -1.452 -0.3265 0.3944 0.8590 12 H(1) Bbb -0.0020 -1.043 -0.372 -0.348 0.0773 0.9169 -0.3916 Bcc 0.0101 5.395 1.925 1.800 0.9420 0.0615 0.3299 Baa -0.0078 -4.184 -1.493 -1.396 0.0493 0.1459 0.9881 13 H(1) Bbb -0.0060 -3.215 -1.147 -1.072 0.7371 0.6622 -0.1346 Bcc 0.0139 7.399 2.640 2.468 -0.6740 0.7350 -0.0749 Baa -0.0078 -4.137 -1.476 -1.380 -0.4208 0.7597 0.4958 14 H(1) Bbb -0.0062 -3.286 -1.172 -1.096 0.8244 0.5483 -0.1404 Bcc 0.0139 7.423 2.649 2.476 0.3785 -0.3497 0.8570 Baa -0.0056 -0.752 -0.269 -0.251 0.8211 0.0675 -0.5668 15 C(13) Bbb -0.0017 -0.222 -0.079 -0.074 0.2387 0.8614 0.4484 Bcc 0.0073 0.975 0.348 0.325 0.5185 -0.5035 0.6912 Baa -0.0058 -3.105 -1.108 -1.036 -0.2345 0.6861 0.6887 16 H(1) Bbb -0.0030 -1.596 -0.569 -0.532 0.8905 0.4357 -0.1308 Bcc 0.0088 4.701 1.677 1.568 0.3898 -0.5826 0.7132 Baa -0.0029 -1.538 -0.549 -0.513 -0.1209 0.4450 0.8873 17 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.9322 0.3582 -0.0526 Bcc 0.0047 2.485 0.887 0.829 -0.3413 0.8208 -0.4581 Baa -0.0031 -1.632 -0.582 -0.544 0.0209 0.5072 0.8615 18 H(1) Bbb -0.0021 -1.123 -0.401 -0.374 0.7635 0.5482 -0.3413 Bcc 0.0052 2.755 0.983 0.919 -0.6455 0.6649 -0.3758 Baa -0.1839 13.310 4.749 4.440 -0.0620 0.5399 0.8394 19 O(17) Bbb -0.1023 7.402 2.641 2.469 0.1923 0.8317 -0.5208 Bcc 0.2862 -20.712 -7.391 -6.909 0.9794 -0.1291 0.1554 Baa -0.8595 62.191 22.191 20.745 -0.1245 0.8333 -0.5386 20 O(17) Bbb -0.8284 59.943 21.389 19.995 -0.1401 0.5226 0.8410 Bcc 1.6879 -122.134 -43.580 -40.740 0.9823 0.1802 0.0516 Baa -0.1003 7.259 2.590 2.421 0.2601 0.0978 0.9606 21 O(17) Bbb -0.0714 5.167 1.844 1.724 0.9612 0.0687 -0.2673 Bcc 0.1717 -12.427 -4.434 -4.145 -0.0921 0.9928 -0.0761 Baa -0.0173 1.248 0.445 0.416 0.7440 -0.5194 0.4204 22 O(17) Bbb -0.0021 0.154 0.055 0.051 -0.2573 0.3579 0.8976 Bcc 0.0194 -1.402 -0.500 -0.468 0.6167 0.7760 -0.1327 Baa -0.0025 -1.358 -0.485 -0.453 -0.1210 -0.2010 0.9721 23 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 0.8379 -0.5458 -0.0085 Bcc 0.0040 2.125 0.758 0.709 0.5323 0.8135 0.2345 --------------------------------------------------------------------------------- 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 -0.000934689 0.000473419 0.000931185 2 1 0.001226351 0.003478766 -0.000193505 3 1 0.000366369 -0.000559887 0.003859472 4 1 -0.003821347 0.000639745 0.000183065 5 6 0.000772399 0.006545613 -0.002271273 6 6 -0.000076196 -0.004999523 0.002932006 7 1 0.000817036 0.000552999 0.002889860 8 6 -0.002818567 -0.003360148 -0.000985662 9 1 0.012153590 0.001190491 -0.000519256 10 1 0.001245424 0.000353882 -0.003721749 11 6 0.000339733 0.000068640 -0.000058728 12 1 0.004103351 0.001505187 0.000670838 13 1 0.001216323 -0.003801401 -0.001561378 14 1 -0.000618456 -0.001170352 0.003883055 15 6 -0.000494541 -0.000051063 -0.001083239 16 1 0.000803894 -0.001803934 -0.002834898 17 1 0.000892159 0.003267897 -0.001502183 18 1 -0.003868938 -0.000110428 -0.000693528 19 8 -0.006844799 0.002652240 0.012677373 20 8 -0.008731656 -0.013379479 -0.009331312 21 8 -0.013337015 0.007022032 -0.006148226 22 8 0.016443361 -0.009097071 -0.002739226 23 1 0.001166212 0.010582377 0.005617308 ------------------------------------------------------------------- Cartesian Forces: Max 0.016443361 RMS 0.005032552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017867319 RMS 0.003817837 Search for a saddle point. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20085 0.00139 0.00229 0.00240 0.00286 Eigenvalues --- 0.00340 0.00819 0.01332 0.02445 0.03054 Eigenvalues --- 0.03774 0.04308 0.04400 0.04471 0.04578 Eigenvalues --- 0.04687 0.05569 0.05662 0.06026 0.06796 Eigenvalues --- 0.07468 0.07920 0.09777 0.10670 0.11858 Eigenvalues --- 0.12077 0.12419 0.13333 0.14049 0.14153 Eigenvalues --- 0.14596 0.14675 0.15336 0.15855 0.17156 Eigenvalues --- 0.18165 0.19255 0.22004 0.22433 0.22999 Eigenvalues --- 0.24329 0.25795 0.26680 0.27795 0.29103 Eigenvalues --- 0.30895 0.31371 0.31935 0.32748 0.32904 Eigenvalues --- 0.33158 0.33252 0.33380 0.33502 0.33664 Eigenvalues --- 0.33717 0.33874 0.34309 0.38493 0.48195 Eigenvalues --- 0.48643 0.63448 1.18330 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.93414 0.16310 0.09874 0.09031 0.07774 D29 A18 D34 D35 D42 1 0.06832 -0.06810 -0.06357 0.05704 0.05464 RFO step: Lambda0=3.594331277D-04 Lambda=-4.77535909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03396351 RMS(Int)= 0.00156716 Iteration 2 RMS(Cart)= 0.00144949 RMS(Int)= 0.00002470 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00002446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06812 -0.00366 0.00000 -0.01092 -0.01092 2.05720 R2 2.07002 -0.00385 0.00000 -0.01098 -0.01098 2.05904 R3 2.06850 -0.00382 0.00000 -0.01082 -0.01082 2.05768 R4 2.88939 -0.00695 0.00000 -0.02056 -0.02056 2.86883 R5 2.97916 -0.00868 0.00000 -0.02680 -0.02680 2.95236 R6 2.89265 -0.00676 0.00000 -0.01743 -0.01743 2.87522 R7 2.72847 -0.01049 0.00000 -0.03051 -0.03051 2.69796 R8 2.07466 -0.00301 0.00000 -0.00633 -0.00633 2.06833 R9 2.86715 -0.00736 0.00000 -0.01664 -0.01664 2.85050 R10 2.71699 -0.00999 0.00000 -0.02948 -0.02948 2.68751 R11 2.06631 -0.00391 0.00000 -0.01048 -0.01048 2.05582 R12 2.85072 -0.00670 0.00000 -0.01450 -0.01450 2.83622 R13 2.21545 -0.01221 0.00000 0.02505 0.02505 2.24050 R14 2.08085 -0.00433 0.00000 -0.01363 -0.01363 2.06723 R15 2.07001 -0.00426 0.00000 -0.01259 -0.01259 2.05743 R16 2.07237 -0.00402 0.00000 -0.01134 -0.01134 2.06102 R17 2.06317 -0.00335 0.00000 -0.00983 -0.00983 2.05334 R18 2.06715 -0.00366 0.00000 -0.01122 -0.01122 2.05593 R19 2.06967 -0.00390 0.00000 -0.01106 -0.01106 2.05861 R20 2.68742 -0.01602 0.00000 -0.06909 -0.06909 2.61833 R21 2.76296 -0.01787 0.00000 -0.07364 -0.07364 2.68931 R22 1.84185 -0.01202 0.00000 -0.02427 -0.02427 1.81758 A1 1.89857 0.00061 0.00000 0.00248 0.00247 1.90104 A2 1.89674 0.00056 0.00000 0.00151 0.00151 1.89825 A3 1.91805 -0.00049 0.00000 -0.00242 -0.00242 1.91563 A4 1.89255 0.00077 0.00000 0.00367 0.00367 1.89622 A5 1.93361 -0.00075 0.00000 -0.00405 -0.00405 1.92956 A6 1.92362 -0.00064 0.00000 -0.00097 -0.00097 1.92264 A7 1.93190 -0.00027 0.00000 -0.00196 -0.00200 1.92990 A8 1.95073 0.00036 0.00000 -0.00172 -0.00177 1.94897 A9 1.80998 0.00019 0.00000 0.01008 0.01008 1.82006 A10 1.97470 -0.00045 0.00000 -0.00838 -0.00840 1.96631 A11 1.83243 0.00017 0.00000 0.00030 0.00031 1.83274 A12 1.95386 0.00004 0.00000 0.00344 0.00343 1.95729 A13 1.87316 0.00017 0.00000 -0.00292 -0.00301 1.87016 A14 1.98538 -0.00153 0.00000 -0.01269 -0.01273 1.97265 A15 1.82902 0.00118 0.00000 0.00897 0.00900 1.83802 A16 1.91777 0.00054 0.00000 -0.00360 -0.00368 1.91409 A17 1.89597 0.00006 0.00000 0.00537 0.00537 1.90135 A18 1.95766 -0.00034 0.00000 0.00567 0.00572 1.96338 A19 1.96861 0.00023 0.00000 -0.00474 -0.00481 1.96380 A20 2.07038 -0.00124 0.00000 -0.01109 -0.01117 2.05921 A21 2.01229 0.00097 0.00000 0.00131 0.00120 2.01348 A22 1.91916 -0.00096 0.00000 -0.00200 -0.00201 1.91716 A23 1.94602 -0.00024 0.00000 0.00039 0.00038 1.94640 A24 1.94745 -0.00093 0.00000 -0.00872 -0.00874 1.93872 A25 1.88088 0.00076 0.00000 0.00556 0.00556 1.88644 A26 1.87797 0.00080 0.00000 0.00371 0.00369 1.88166 A27 1.88979 0.00068 0.00000 0.00171 0.00170 1.89150 A28 1.95727 -0.00096 0.00000 -0.00249 -0.00249 1.95478 A29 1.92121 -0.00053 0.00000 -0.00401 -0.00401 1.91719 A30 1.90197 -0.00046 0.00000 -0.00071 -0.00071 1.90126 A31 1.89283 0.00076 0.00000 0.00243 0.00242 1.89524 A32 1.88799 0.00074 0.00000 0.00336 0.00336 1.89135 A33 1.90162 0.00052 0.00000 0.00166 0.00166 1.90327 A34 1.91679 -0.00260 0.00000 0.00328 0.00328 1.92007 A35 1.74274 -0.00042 0.00000 0.00936 0.00936 1.75210 A36 1.87133 -0.00296 0.00000 0.00764 0.00764 1.87897 A37 1.74373 -0.00058 0.00000 0.02136 0.02136 1.76509 D1 -1.04528 0.00025 0.00000 0.00899 0.00899 -1.03629 D2 1.17300 -0.00028 0.00000 -0.00501 -0.00501 1.16799 D3 -3.00229 0.00007 0.00000 0.00436 0.00435 -2.99794 D4 1.05328 0.00021 0.00000 0.00792 0.00792 1.06120 D5 -3.01163 -0.00032 0.00000 -0.00608 -0.00608 -3.01771 D6 -0.90373 0.00003 0.00000 0.00328 0.00329 -0.90045 D7 -3.13524 0.00027 0.00000 0.00925 0.00926 -3.12598 D8 -0.91696 -0.00026 0.00000 -0.00474 -0.00475 -0.92170 D9 1.19094 0.00009 0.00000 0.00462 0.00462 1.19556 D10 -0.69202 -0.00052 0.00000 -0.02152 -0.02149 -0.71351 D11 -2.81724 -0.00035 0.00000 -0.00678 -0.00680 -2.82404 D12 1.32164 0.00018 0.00000 -0.01248 -0.01246 1.30917 D13 -2.89701 -0.00043 0.00000 -0.01107 -0.01106 -2.90807 D14 1.26094 -0.00026 0.00000 0.00367 0.00364 1.26459 D15 -0.88336 0.00026 0.00000 -0.00203 -0.00203 -0.88539 D16 1.25058 -0.00034 0.00000 -0.01059 -0.01058 1.24000 D17 -0.87465 -0.00017 0.00000 0.00415 0.00412 -0.87053 D18 -3.01895 0.00036 0.00000 -0.00155 -0.00155 -3.02050 D19 -3.11746 0.00035 0.00000 0.01578 0.01577 -3.10170 D20 -1.00853 0.00031 0.00000 0.01442 0.01441 -0.99412 D21 1.07594 0.00034 0.00000 0.01361 0.01360 1.08954 D22 -0.92252 -0.00008 0.00000 0.00503 0.00503 -0.91748 D23 1.18642 -0.00012 0.00000 0.00367 0.00368 1.19010 D24 -3.01230 -0.00009 0.00000 0.00286 0.00287 -3.00944 D25 1.14382 -0.00014 0.00000 0.00205 0.00205 1.14587 D26 -3.03043 -0.00018 0.00000 0.00069 0.00069 -3.02974 D27 -0.94596 -0.00015 0.00000 -0.00012 -0.00012 -0.94608 D28 -3.04245 -0.00011 0.00000 0.00881 0.00880 -3.03365 D29 1.21237 0.00005 0.00000 0.00666 0.00665 1.21903 D30 -0.93667 0.00046 0.00000 0.01473 0.01475 -0.92192 D31 -1.51547 -0.00019 0.00000 -0.03446 -0.03441 -1.54987 D32 2.33767 -0.00058 0.00000 -0.01629 -0.01629 2.32138 D33 2.66743 0.00023 0.00000 -0.01953 -0.01952 2.64790 D34 0.23738 -0.00016 0.00000 -0.00136 -0.00141 0.23598 D35 0.55662 0.00001 0.00000 -0.02763 -0.02761 0.52901 D36 -1.87343 -0.00038 0.00000 -0.00946 -0.00949 -1.88292 D37 -3.00472 -0.00084 0.00000 -0.01925 -0.01924 -3.02396 D38 -1.00699 -0.00004 0.00000 -0.01581 -0.01580 -1.02280 D39 1.11634 0.00046 0.00000 -0.01298 -0.01299 1.10335 D40 1.19523 -0.00013 0.00000 -0.01988 -0.01988 1.17535 D41 -3.00281 0.00005 0.00000 -0.01399 -0.01400 -3.01682 D42 -0.88719 0.00010 0.00000 -0.01763 -0.01764 -0.90483 D43 -1.21772 -0.00021 0.00000 0.00126 0.00128 -1.21644 D44 0.86743 -0.00004 0.00000 0.00715 0.00715 0.87458 D45 2.98305 0.00002 0.00000 0.00351 0.00351 2.98656 D46 -0.93728 0.00091 0.00000 0.01580 0.01580 -0.92149 D47 2.09688 -0.00079 0.00000 -0.12250 -0.12250 1.97439 Item Value Threshold Converged? Maximum Force 0.017867 0.000450 NO RMS Force 0.003818 0.000300 NO Maximum Displacement 0.159662 0.001800 NO RMS Displacement 0.034070 0.001200 NO Predicted change in Energy=-2.298866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633744 -1.370822 -1.103113 2 1 0 1.186882 -2.345204 -0.913387 3 1 0 1.404097 -1.069678 -2.124775 4 1 0 2.714412 -1.454981 -0.999563 5 6 0 1.090794 -0.355759 -0.113397 6 6 0 -0.462510 -0.243796 -0.238167 7 1 0 -0.703267 -0.269339 -1.305565 8 6 0 -1.014333 1.018245 0.376714 9 1 0 0.109049 1.735173 0.426395 10 1 0 -1.252139 0.898316 1.431504 11 6 0 -2.006865 1.814002 -0.419680 12 1 0 -2.937295 1.248431 -0.525081 13 1 0 -2.239952 2.760968 0.064352 14 1 0 -1.628617 2.023605 -1.420932 15 6 0 1.544519 -0.657912 1.307095 16 1 0 1.126653 0.042084 2.025462 17 1 0 1.239783 -1.664393 1.585979 18 1 0 2.630767 -0.589670 1.353266 19 8 0 1.590642 0.896365 -0.583145 20 8 0 1.278221 1.900281 0.319257 21 8 0 -0.974447 -1.418500 0.378720 22 8 0 -2.379562 -1.446357 0.154757 23 1 0 -2.460312 -2.210628 -0.423580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088624 0.000000 3 H 1.089595 1.772458 0.000000 4 H 1.088875 1.770105 1.769600 0.000000 5 C 1.518119 2.146417 2.157193 2.151677 0.000000 6 C 2.532311 2.755418 2.779495 3.484183 1.562324 7 H 2.591500 2.834728 2.398464 3.630416 2.155780 8 C 3.861327 4.221670 4.057792 4.681296 2.561183 9 H 3.783027 4.427890 4.006596 4.358710 2.372171 10 H 4.461120 4.686978 4.855483 5.213600 3.073884 11 C 4.885101 5.267139 4.780965 5.771739 3.794359 12 H 5.299906 5.483961 5.174972 6.282942 4.355274 13 H 5.782749 6.226729 5.722344 6.591803 4.565025 14 H 4.718701 5.222176 4.388753 5.580324 3.842684 15 C 2.515016 2.811654 3.459335 2.706407 1.521499 16 H 3.470076 3.786767 4.305514 3.730008 2.175840 17 H 2.733607 2.590972 3.761699 2.983859 2.150023 18 H 2.763703 3.210050 3.719126 2.508299 2.139470 19 O 2.326448 3.283269 2.505344 2.639146 1.427700 20 O 3.584640 4.421752 3.848350 3.880685 2.304785 21 O 3.000128 2.683219 3.470826 3.938106 2.374199 22 O 4.206491 3.829932 4.433309 5.223131 3.647558 23 H 4.234186 3.682396 4.373727 5.261229 4.018346 6 7 8 9 10 6 C 0.000000 7 H 1.094511 0.000000 8 C 1.508421 2.141191 0.000000 9 H 2.164403 2.770850 1.333583 0.000000 10 H 2.171574 3.025926 1.087895 1.887699 0.000000 11 C 2.579246 2.612368 1.500863 2.280165 2.198857 12 H 2.904070 2.811345 2.136352 3.228380 2.605869 13 H 3.504201 3.663445 2.153321 2.588656 2.512837 14 H 2.810666 2.475313 2.149331 2.552508 3.089401 15 C 2.566611 3.468360 3.197317 2.926271 3.202908 16 H 2.780500 3.813310 2.873166 2.541473 2.597032 17 H 2.871134 3.752686 3.706738 3.765666 3.577851 18 H 3.495805 4.276421 4.101927 3.552892 4.158989 19 O 2.373691 2.672597 2.778863 1.979365 3.484281 20 O 2.817434 3.357617 2.457050 1.185623 2.940025 21 O 1.422167 2.056922 2.437073 3.334950 2.559903 22 O 2.296874 2.515527 2.826195 4.048346 2.898044 23 H 2.809630 2.762917 3.627251 4.784707 3.816615 11 12 13 14 15 11 C 0.000000 12 H 1.093929 0.000000 13 H 1.088743 1.766772 0.000000 14 H 1.090647 1.765243 1.767344 0.000000 15 C 4.658802 5.203620 5.249321 4.970056 0.000000 16 H 4.351706 4.947344 4.751033 4.836897 1.086581 17 H 5.163586 5.512631 5.831614 5.556128 1.087953 18 H 5.516213 6.157119 6.050783 5.715569 1.089369 19 O 3.716293 4.541975 4.309228 3.512291 2.447634 20 O 3.368273 4.348378 3.630882 3.390159 2.755193 21 O 3.486029 3.432514 4.378160 3.938880 2.790262 22 O 3.331490 2.834631 4.210611 3.884244 4.165085 23 H 4.050096 3.493266 5.000340 4.428901 4.630856 16 17 18 19 20 16 H 0.000000 17 H 1.765787 0.000000 18 H 1.764460 1.773139 0.000000 19 O 2.783866 3.374268 2.653271 0.000000 20 O 2.527252 3.783247 3.016357 1.385562 0.000000 21 O 3.042973 2.533921 3.825477 3.586568 4.011528 22 O 4.243646 3.898153 5.222426 4.668550 4.960486 23 H 4.892732 4.245869 5.630610 5.107749 5.606069 21 22 23 21 O 0.000000 22 O 1.423124 0.000000 23 H 1.865193 0.961823 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.642610 -1.358831 -1.103386 2 1 0 1.195194 -2.334909 -0.923959 3 1 0 1.420137 -1.050486 -2.124486 4 1 0 2.722567 -1.442893 -0.992595 5 6 0 1.091640 -0.351379 -0.110332 6 6 0 -0.460809 -0.239729 -0.245575 7 1 0 -0.693787 -0.257739 -1.314852 8 6 0 -1.018136 1.017400 0.374384 9 1 0 0.104259 1.734827 0.437408 10 1 0 -1.263495 0.889659 1.426523 11 6 0 -2.005521 1.818120 -0.423431 12 1 0 -2.934689 1.252599 -0.539675 13 1 0 -2.242907 2.761377 0.065726 14 1 0 -1.620187 2.035255 -1.420367 15 6 0 1.535290 -0.663443 1.311199 16 1 0 1.111635 0.031012 2.031550 17 1 0 1.229376 -1.672152 1.580581 18 1 0 2.621117 -0.594687 1.365756 19 8 0 1.593842 0.904501 -0.567373 20 8 0 1.274039 1.901619 0.339966 21 8 0 -0.976233 -1.419265 0.359069 22 8 0 -2.379660 -1.446599 0.124705 23 1 0 -2.455571 -2.206730 -0.459711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5827336 1.1743937 0.8306906 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4628816063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.4472499991 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001496 0.000985 -0.001243 Ang= -0.25 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) = -537.137707432 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000001411 -0.000201262 0.000001548 2 1 -0.000014339 0.000010084 -0.000013668 3 1 0.000000902 0.000009768 -0.000009064 4 1 0.000011689 -0.000026973 0.000015178 5 6 0.000111474 -0.000288463 -0.000103628 6 6 -0.000040259 -0.000056970 -0.000048907 7 1 -0.000025271 0.000018541 -0.000055403 8 6 -0.000110873 -0.000031936 0.000076372 9 1 -0.000178661 0.000186140 0.000077061 10 1 -0.000221798 -0.000106649 -0.000057062 11 6 -0.000179861 -0.000073674 -0.000026247 12 1 -0.000034241 0.000008483 -0.000057888 13 1 -0.000007307 0.000021970 0.000013229 14 1 0.000033802 0.000040838 -0.000000153 15 6 -0.000014303 0.000050036 0.000118423 16 1 -0.000061704 -0.000025914 -0.000006684 17 1 0.000040500 -0.000012070 -0.000035180 18 1 0.000015785 0.000028476 0.000009017 19 8 0.000271866 -0.000493213 -0.000902437 20 8 0.000619519 0.001160226 0.000779479 21 8 0.001687413 0.000018041 0.000477500 22 8 -0.001741508 -0.000031025 0.000310067 23 1 -0.000161414 -0.000204454 -0.000561552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741508 RMS 0.000389079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922851 RMS 0.000403359 Search for a saddle point. Step number 2 out of a maximum of 116 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 --- -0.19968 -0.00027 0.00154 0.00230 0.00241 Eigenvalues --- 0.00290 0.00805 0.01306 0.02424 0.03052 Eigenvalues --- 0.03763 0.04308 0.04400 0.04471 0.04578 Eigenvalues --- 0.04688 0.05568 0.05661 0.06025 0.06796 Eigenvalues --- 0.07467 0.07922 0.09775 0.10670 0.11858 Eigenvalues --- 0.12077 0.12418 0.13333 0.14050 0.14153 Eigenvalues --- 0.14595 0.14677 0.15338 0.15874 0.17342 Eigenvalues --- 0.18176 0.19259 0.22075 0.22530 0.22999 Eigenvalues --- 0.24332 0.25936 0.26984 0.27822 0.29123 Eigenvalues --- 0.30887 0.31397 0.31944 0.32743 0.32905 Eigenvalues --- 0.33157 0.33252 0.33382 0.33501 0.33664 Eigenvalues --- 0.33726 0.33875 0.34308 0.38946 0.48220 Eigenvalues --- 0.48716 0.63450 1.18961 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93555 -0.15828 -0.09757 -0.08954 -0.07748 A18 D29 D34 D35 D42 1 0.06810 -0.06778 0.06344 -0.05625 -0.05426 RFO step: Lambda0=2.860642620D-06 Lambda=-8.09347752D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07513374 RMS(Int)= 0.06764346 Iteration 2 RMS(Cart)= 0.03278352 RMS(Int)= 0.04795645 Iteration 3 RMS(Cart)= 0.03282790 RMS(Int)= 0.02859734 Iteration 4 RMS(Cart)= 0.03305929 RMS(Int)= 0.00959440 Iteration 5 RMS(Cart)= 0.01576742 RMS(Int)= 0.00075986 Iteration 6 RMS(Cart)= 0.00073168 RMS(Int)= 0.00002692 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00002691 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00001 0.00000 -0.00036 -0.00036 2.05684 R2 2.05904 0.00001 0.00000 0.00026 0.00026 2.05929 R3 2.05768 0.00002 0.00000 -0.00039 -0.00039 2.05729 R4 2.86883 0.00014 0.00000 -0.00031 -0.00031 2.86852 R5 2.95236 0.00076 0.00000 0.00544 0.00544 2.95780 R6 2.87522 0.00007 0.00000 0.00124 0.00124 2.87646 R7 2.69796 0.00101 0.00000 0.00003 0.00003 2.69799 R8 2.06833 0.00006 0.00000 0.00414 0.00414 2.07246 R9 2.85050 0.00005 0.00000 -0.00102 -0.00102 2.84949 R10 2.68751 0.00036 0.00000 0.00770 0.00770 2.69521 R11 2.05582 0.00000 0.00000 -0.00112 -0.00112 2.05470 R12 2.83622 0.00016 0.00000 0.00165 0.00165 2.83788 R13 2.24050 0.00016 0.00000 0.00403 0.00403 2.24454 R14 2.06723 0.00003 0.00000 0.00017 0.00017 2.06740 R15 2.05743 0.00003 0.00000 -0.00088 -0.00088 2.05655 R16 2.06102 0.00002 0.00000 0.00057 0.00057 2.06160 R17 2.05334 0.00000 0.00000 -0.00088 -0.00088 2.05246 R18 2.05593 -0.00001 0.00000 -0.00082 -0.00082 2.05512 R19 2.05861 0.00002 0.00000 -0.00043 -0.00043 2.05818 R20 2.61833 0.00143 0.00000 0.01415 0.01415 2.63248 R21 2.68931 0.00192 0.00000 -0.00231 -0.00231 2.68700 R22 1.81758 0.00051 0.00000 0.00738 0.00738 1.82496 A1 1.90104 0.00000 0.00000 0.00175 0.00175 1.90279 A2 1.89825 -0.00001 0.00000 -0.00067 -0.00067 1.89758 A3 1.91563 -0.00001 0.00000 -0.00246 -0.00246 1.91317 A4 1.89622 0.00000 0.00000 0.00014 0.00014 1.89636 A5 1.92956 -0.00001 0.00000 -0.00077 -0.00077 1.92878 A6 1.92264 0.00001 0.00000 0.00204 0.00204 1.92468 A7 1.92990 -0.00045 0.00000 0.00130 0.00128 1.93118 A8 1.94897 0.00027 0.00000 -0.00104 -0.00107 1.94790 A9 1.82006 -0.00022 0.00000 0.00958 0.00958 1.82964 A10 1.96631 -0.00005 0.00000 -0.00913 -0.00914 1.95717 A11 1.83274 0.00069 0.00000 -0.00166 -0.00168 1.83106 A12 1.95729 -0.00024 0.00000 0.00240 0.00238 1.95967 A13 1.87016 -0.00028 0.00000 -0.00802 -0.00804 1.86212 A14 1.97265 0.00108 0.00000 -0.00035 -0.00037 1.97228 A15 1.83802 -0.00040 0.00000 -0.00290 -0.00290 1.83512 A16 1.91409 -0.00024 0.00000 -0.00611 -0.00616 1.90792 A17 1.90135 0.00016 0.00000 0.00932 0.00931 1.91066 A18 1.96338 -0.00033 0.00000 0.00796 0.00796 1.97134 A19 1.96380 -0.00001 0.00000 -0.00309 -0.00324 1.96055 A20 2.05921 -0.00007 0.00000 -0.01124 -0.01136 2.04784 A21 2.01348 -0.00002 0.00000 -0.00445 -0.00459 2.00889 A22 1.91716 0.00009 0.00000 -0.00274 -0.00274 1.91442 A23 1.94640 -0.00001 0.00000 0.00133 0.00133 1.94772 A24 1.93872 -0.00003 0.00000 -0.00198 -0.00198 1.93674 A25 1.88644 -0.00001 0.00000 0.00240 0.00240 1.88884 A26 1.88166 -0.00002 0.00000 0.00330 0.00329 1.88496 A27 1.89150 -0.00001 0.00000 -0.00210 -0.00210 1.88940 A28 1.95478 -0.00003 0.00000 0.00488 0.00489 1.95967 A29 1.91719 -0.00002 0.00000 -0.00377 -0.00378 1.91342 A30 1.90126 0.00001 0.00000 -0.00230 -0.00230 1.89896 A31 1.89524 0.00002 0.00000 -0.00174 -0.00173 1.89351 A32 1.89135 0.00002 0.00000 0.00184 0.00184 1.89319 A33 1.90327 0.00000 0.00000 0.00113 0.00112 1.90439 A34 1.92007 0.00187 0.00000 -0.00414 -0.00414 1.91594 A35 1.75210 0.00045 0.00000 -0.00609 -0.00609 1.74601 A36 1.87897 0.00032 0.00000 0.03749 0.03749 1.91646 A37 1.76509 0.00028 0.00000 0.03532 0.03532 1.80041 D1 -1.03629 0.00025 0.00000 0.04474 0.04475 -0.99154 D2 1.16799 0.00004 0.00000 0.03293 0.03293 1.20092 D3 -2.99794 -0.00024 0.00000 0.04120 0.04120 -2.95674 D4 1.06120 0.00024 0.00000 0.04485 0.04486 1.10606 D5 -3.01771 0.00003 0.00000 0.03304 0.03303 -2.98467 D6 -0.90045 -0.00025 0.00000 0.04131 0.04130 -0.85914 D7 -3.12598 0.00025 0.00000 0.04585 0.04586 -3.08012 D8 -0.92170 0.00004 0.00000 0.03404 0.03403 -0.88767 D9 1.19556 -0.00024 0.00000 0.04231 0.04230 1.23786 D10 -0.71351 0.00004 0.00000 -0.00823 -0.00822 -0.72173 D11 -2.82404 -0.00013 0.00000 0.00507 0.00507 -2.81897 D12 1.30917 -0.00010 0.00000 -0.00262 -0.00262 1.30656 D13 -2.90807 0.00007 0.00000 -0.00090 -0.00089 -2.90896 D14 1.26459 -0.00010 0.00000 0.01240 0.01240 1.27699 D15 -0.88539 -0.00006 0.00000 0.00470 0.00471 -0.88067 D16 1.24000 -0.00006 0.00000 0.00256 0.00255 1.24256 D17 -0.87053 -0.00024 0.00000 0.01586 0.01585 -0.85468 D18 -3.02050 -0.00020 0.00000 0.00817 0.00816 -3.01234 D19 -3.10170 0.00010 0.00000 0.10688 0.10687 -2.99482 D20 -0.99412 0.00009 0.00000 0.10532 0.10531 -0.88881 D21 1.08954 0.00008 0.00000 0.10304 0.10303 1.19257 D22 -0.91748 -0.00033 0.00000 0.10067 0.10068 -0.81681 D23 1.19010 -0.00034 0.00000 0.09911 0.09911 1.28921 D24 -3.00944 -0.00035 0.00000 0.09683 0.09684 -2.91259 D25 1.14587 0.00036 0.00000 0.09393 0.09393 1.23980 D26 -3.02974 0.00034 0.00000 0.09237 0.09237 -2.93737 D27 -0.94608 0.00034 0.00000 0.09009 0.09009 -0.85599 D28 -3.03365 0.00043 0.00000 0.03747 0.03746 -2.99619 D29 1.21903 0.00074 0.00000 0.03264 0.03264 1.25167 D30 -0.92192 0.00049 0.00000 0.04353 0.04355 -0.87838 D31 -1.54987 -0.00007 0.00000 -0.11298 -0.11296 -1.66283 D32 2.32138 0.00005 0.00000 -0.08803 -0.08804 2.23334 D33 2.64790 -0.00025 0.00000 -0.09837 -0.09837 2.54954 D34 0.23598 -0.00013 0.00000 -0.07342 -0.07345 0.16253 D35 0.52901 -0.00006 0.00000 -0.11128 -0.11126 0.41775 D36 -1.88292 0.00006 0.00000 -0.08634 -0.08634 -1.96926 D37 -3.02396 0.00036 0.00000 -0.07191 -0.07190 -3.09586 D38 -1.02280 -0.00009 0.00000 -0.07834 -0.07838 -1.10118 D39 1.10335 -0.00050 0.00000 -0.07431 -0.07428 1.02907 D40 1.17535 -0.00009 0.00000 -0.07425 -0.07423 1.10112 D41 -3.01682 -0.00006 0.00000 -0.07220 -0.07218 -3.08900 D42 -0.90483 -0.00011 0.00000 -0.07534 -0.07532 -0.98015 D43 -1.21644 0.00003 0.00000 -0.04905 -0.04907 -1.26551 D44 0.87458 0.00006 0.00000 -0.04700 -0.04702 0.82755 D45 2.98656 0.00001 0.00000 -0.05014 -0.05016 2.93640 D46 -0.92149 -0.00019 0.00000 0.00124 0.00124 -0.92024 D47 1.97439 -0.00055 0.00000 -0.89253 -0.89253 1.08186 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 1.162837 0.001800 NO RMS Displacement 0.144642 0.001200 NO Predicted change in Energy=-7.993992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631899 -1.383330 -1.107761 2 1 0 1.182263 -2.355496 -0.914349 3 1 0 1.404744 -1.084124 -2.130693 4 1 0 2.711917 -1.470584 -1.002174 5 6 0 1.087590 -0.364992 -0.122419 6 6 0 -0.473972 -0.297234 -0.204788 7 1 0 -0.735498 -0.341740 -1.268920 8 6 0 -1.041563 0.963960 0.395998 9 1 0 0.094837 1.698225 0.483113 10 1 0 -1.349143 0.826991 1.429854 11 6 0 -1.989416 1.764746 -0.449896 12 1 0 -2.883396 1.171596 -0.664023 13 1 0 -2.299818 2.678977 0.052284 14 1 0 -1.529410 2.036596 -1.401035 15 6 0 1.576005 -0.638130 1.293141 16 1 0 1.081299 -0.009617 2.027909 17 1 0 1.391084 -1.678821 1.549013 18 1 0 2.646852 -0.444584 1.338478 19 8 0 1.536652 0.897232 -0.615880 20 8 0 1.254061 1.894656 0.314642 21 8 0 -0.933170 -1.479522 0.447515 22 8 0 -2.351580 -1.549091 0.376281 23 1 0 -2.521973 -1.595282 -0.573173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088433 0.000000 3 H 1.089731 1.773521 0.000000 4 H 1.088670 1.769357 1.769635 0.000000 5 C 1.517953 2.144346 2.156594 2.152845 0.000000 6 C 2.535677 2.735514 2.803191 3.487473 1.565201 7 H 2.591419 2.803345 2.423721 3.637323 2.153754 8 C 3.862441 4.204901 4.069794 4.687269 2.562842 9 H 3.793339 4.423579 4.036001 4.369958 2.368352 10 H 4.495733 4.693776 4.890168 5.261732 3.125387 11 C 4.843252 5.220312 4.739352 5.733664 3.756460 12 H 5.206961 5.388193 5.062365 6.197015 4.292222 13 H 5.771173 6.197192 5.714026 6.591527 4.557500 14 H 4.666452 5.184641 4.345175 5.517994 3.775072 15 C 2.514513 2.824427 3.457004 2.692906 1.522157 16 H 3.467373 3.764336 4.307337 3.738281 2.179505 17 H 2.683981 2.563132 3.727477 2.880367 2.147543 18 H 2.809886 3.297246 3.739918 2.556474 2.138189 19 O 2.334948 3.285562 2.497564 2.671521 1.427715 20 O 3.593213 4.424857 3.856876 3.896689 2.307540 21 O 3.001286 2.664032 3.502761 3.922798 2.377072 22 O 4.254170 3.847605 4.539943 5.248362 3.671332 23 H 4.193490 3.796800 4.255144 5.252922 3.840017 6 7 8 9 10 6 C 0.000000 7 H 1.096701 0.000000 8 C 1.507883 2.137867 0.000000 9 H 2.186002 2.814344 1.355779 0.000000 10 H 2.168377 3.004309 1.087302 1.934023 0.000000 11 C 2.570682 2.584646 1.501739 2.284521 2.196086 12 H 2.858965 2.696210 2.135207 3.234676 2.618589 13 H 3.501089 3.649302 2.154676 2.623330 2.496264 14 H 2.826962 2.510823 2.148923 2.510515 3.083760 15 C 2.561720 3.463386 3.197376 2.882457 3.274410 16 H 2.736153 3.778907 2.849128 2.505241 2.639059 17 H 2.909130 3.775034 3.772466 3.771053 3.715123 18 H 3.484671 4.271931 4.059146 3.440358 4.194429 19 O 2.374522 2.669116 2.770476 1.981971 3.538047 20 O 2.839064 3.386366 2.478447 1.187758 3.026595 21 O 1.426242 2.068760 2.446426 3.340081 2.541264 22 O 2.330278 2.603094 2.834070 4.067115 2.785796 23 H 2.452538 2.290616 3.111370 4.337121 3.354855 11 12 13 14 15 11 C 0.000000 12 H 1.094020 0.000000 13 H 1.088279 1.768009 0.000000 14 H 1.090951 1.767680 1.765876 0.000000 15 C 4.639419 5.195369 5.250231 4.904726 0.000000 16 H 4.326335 4.935643 4.750115 4.770791 1.086116 17 H 5.223176 5.594067 5.903673 5.571031 1.087522 18 H 5.438235 6.099647 5.990032 5.576948 1.089142 19 O 3.635008 4.428817 4.282471 3.363830 2.450152 20 O 3.334896 4.312674 3.648842 3.272828 2.734248 21 O 3.527928 3.473805 4.395116 4.016929 2.778306 22 O 3.434421 2.960945 4.240779 4.085580 4.134780 23 H 3.404204 2.791862 4.325487 3.855006 4.603551 16 17 18 19 20 16 H 0.000000 17 H 1.763958 0.000000 18 H 1.765069 1.773308 0.000000 19 O 2.831845 3.368086 2.617734 0.000000 20 O 2.567370 3.783145 2.908634 1.393048 0.000000 21 O 2.952347 2.579762 3.831641 3.588842 4.023271 22 O 4.108834 3.924240 5.208655 4.699705 4.986365 23 H 4.718425 4.452265 5.629855 4.763075 5.217883 21 22 23 21 O 0.000000 22 O 1.421900 0.000000 23 H 1.891956 0.965728 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.645853 -1.333946 -1.138201 2 1 0 1.171793 -2.304913 -1.007140 3 1 0 1.460634 -0.982328 -2.152880 4 1 0 2.719660 -1.447781 -0.999704 5 6 0 1.085859 -0.352467 -0.124649 6 6 0 -0.470290 -0.249514 -0.257518 7 1 0 -0.694734 -0.238523 -1.330950 8 6 0 -1.035446 0.993104 0.382960 9 1 0 0.110505 1.699445 0.544256 10 1 0 -1.381930 0.813747 1.397852 11 6 0 -1.937808 1.851785 -0.455866 12 1 0 -2.834431 1.287487 -0.728839 13 1 0 -2.248888 2.747374 0.078456 14 1 0 -1.439462 2.158879 -1.376474 15 6 0 1.518703 -0.701818 1.292235 16 1 0 1.009958 -0.098833 2.038716 17 1 0 1.305670 -1.749488 1.491505 18 1 0 2.590660 -0.532197 1.383702 19 8 0 1.575325 0.922338 -0.541383 20 8 0 1.278395 1.880253 0.425475 21 8 0 -0.974036 -1.451774 0.321255 22 8 0 -2.390074 -1.489371 0.197873 23 1 0 -2.527550 -1.487303 -0.758017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5710997 1.1773363 0.8345897 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4385471004 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.4225842129 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.45D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011300 0.003632 0.003448 Ang= -1.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 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) = -537.134861989 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 0.000105850 0.000632503 -0.000392845 2 1 -0.000155904 -0.000013730 -0.000083325 3 1 -0.000044797 -0.000137901 -0.000104804 4 1 0.000155224 0.000236381 0.000004794 5 6 -0.000484345 -0.000404316 0.000385454 6 6 -0.000014677 -0.000077835 0.005003293 7 1 -0.000470500 -0.001272495 -0.001044529 8 6 0.000242105 0.000299596 0.000603924 9 1 0.001124349 -0.000628110 -0.000843614 10 1 0.001177266 0.000703084 0.000313761 11 6 0.001551771 0.000304363 0.000103949 12 1 -0.000916372 0.000585587 -0.000040424 13 1 -0.000359608 -0.000135117 -0.000003506 14 1 -0.000318771 -0.000252065 -0.000271781 15 6 0.000147676 -0.000060331 -0.000340451 16 1 0.000086315 0.000269204 0.000176745 17 1 -0.000161872 -0.000148345 0.000183645 18 1 0.000076802 -0.000110898 -0.000051682 19 8 -0.000391897 0.001429263 0.002282853 20 8 -0.003495722 -0.003275795 -0.001486789 21 8 0.001536618 0.000565630 -0.003891693 22 8 0.000401732 0.005258230 -0.000561825 23 1 0.000208757 -0.003766904 0.000058846 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258230 RMS 0.001379375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275313 RMS 0.001608157 Search for a saddle point. Step number 3 out of a maximum of 116 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 --- -0.19955 0.00083 0.00228 0.00239 0.00290 Eigenvalues --- 0.00744 0.00861 0.01311 0.02436 0.03053 Eigenvalues --- 0.03764 0.04308 0.04400 0.04471 0.04578 Eigenvalues --- 0.04688 0.05568 0.05662 0.06026 0.06797 Eigenvalues --- 0.07467 0.07921 0.09770 0.10669 0.11862 Eigenvalues --- 0.12077 0.12418 0.13334 0.14052 0.14154 Eigenvalues --- 0.14595 0.14677 0.15338 0.15874 0.17343 Eigenvalues --- 0.18175 0.19257 0.22086 0.22556 0.23002 Eigenvalues --- 0.24334 0.25943 0.26986 0.27822 0.29142 Eigenvalues --- 0.30889 0.31398 0.31945 0.32744 0.32905 Eigenvalues --- 0.33157 0.33252 0.33382 0.33502 0.33664 Eigenvalues --- 0.33726 0.33876 0.34308 0.38994 0.48241 Eigenvalues --- 0.48716 0.63458 1.19408 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93565 -0.15777 -0.09756 -0.08939 -0.07758 A18 D29 D34 D35 D42 1 0.06806 -0.06707 0.06249 -0.05760 -0.05499 RFO step: Lambda0=2.807955294D-05 Lambda=-4.32864692D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04482665 RMS(Int)= 0.03453144 Iteration 2 RMS(Cart)= 0.03360659 RMS(Int)= 0.01502330 Iteration 3 RMS(Cart)= 0.02484911 RMS(Int)= 0.00191005 Iteration 4 RMS(Cart)= 0.00182698 RMS(Int)= 0.00001671 Iteration 5 RMS(Cart)= 0.00000574 RMS(Int)= 0.00001634 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00006 0.00000 0.00036 0.00036 2.05720 R2 2.05929 0.00007 0.00000 -0.00004 -0.00004 2.05925 R3 2.05729 0.00014 0.00000 0.00046 0.00046 2.05775 R4 2.86852 -0.00009 0.00000 0.00010 0.00010 2.86862 R5 2.95780 -0.00295 0.00000 -0.00266 -0.00266 2.95514 R6 2.87646 0.00003 0.00000 -0.00004 -0.00004 2.87642 R7 2.69799 -0.00304 0.00000 -0.00069 -0.00069 2.69730 R8 2.07246 0.00118 0.00000 -0.00044 -0.00044 2.07202 R9 2.84949 0.00102 0.00000 0.00244 0.00244 2.85193 R10 2.69521 -0.00441 0.00000 -0.01154 -0.01154 2.68367 R11 2.05470 -0.00012 0.00000 0.00024 0.00024 2.05495 R12 2.83788 0.00041 0.00000 -0.00021 -0.00021 2.83766 R13 2.24454 -0.00111 0.00000 -0.00599 -0.00599 2.23855 R14 2.06740 0.00044 0.00000 0.00080 0.00080 2.06820 R15 2.05655 -0.00001 0.00000 0.00057 0.00057 2.05712 R16 2.06160 0.00004 0.00000 -0.00019 -0.00019 2.06141 R17 2.05246 0.00024 0.00000 0.00079 0.00079 2.05325 R18 2.05512 0.00021 0.00000 0.00077 0.00077 2.05589 R19 2.05818 0.00005 0.00000 0.00033 0.00033 2.05851 R20 2.63248 -0.00387 0.00000 -0.01066 -0.01066 2.62182 R21 2.68700 -0.00066 0.00000 0.00624 0.00624 2.69324 R22 1.82496 0.00009 0.00000 -0.00357 -0.00357 1.82139 A1 1.90279 -0.00014 0.00000 -0.00152 -0.00152 1.90127 A2 1.89758 0.00019 0.00000 0.00109 0.00109 1.89868 A3 1.91317 0.00000 0.00000 0.00137 0.00137 1.91453 A4 1.89636 0.00000 0.00000 0.00013 0.00013 1.89649 A5 1.92878 0.00019 0.00000 -0.00013 -0.00013 1.92866 A6 1.92468 -0.00024 0.00000 -0.00095 -0.00095 1.92373 A7 1.93118 0.00204 0.00000 -0.00011 -0.00012 1.93105 A8 1.94790 -0.00091 0.00000 0.00166 0.00165 1.94954 A9 1.82964 0.00084 0.00000 -0.00541 -0.00541 1.82422 A10 1.95717 -0.00004 0.00000 0.00464 0.00464 1.96181 A11 1.83106 -0.00284 0.00000 0.00135 0.00135 1.83242 A12 1.95967 0.00093 0.00000 -0.00286 -0.00286 1.95680 A13 1.86212 0.00106 0.00000 0.00417 0.00416 1.86627 A14 1.97228 -0.00456 0.00000 0.00114 0.00113 1.97341 A15 1.83512 0.00176 0.00000 0.00162 0.00163 1.83675 A16 1.90792 0.00141 0.00000 0.00466 0.00464 1.91256 A17 1.91066 -0.00136 0.00000 -0.00852 -0.00852 1.90214 A18 1.97134 0.00164 0.00000 -0.00320 -0.00320 1.96814 A19 1.96055 0.00003 0.00000 0.00437 0.00427 1.96483 A20 2.04784 0.00091 0.00000 0.00714 0.00706 2.05490 A21 2.00889 -0.00019 0.00000 0.00420 0.00411 2.01300 A22 1.91442 0.00100 0.00000 0.00589 0.00589 1.92031 A23 1.94772 -0.00004 0.00000 -0.00140 -0.00140 1.94633 A24 1.93674 0.00024 0.00000 0.00167 0.00167 1.93840 A25 1.88884 -0.00083 0.00000 -0.00493 -0.00493 1.88392 A26 1.88496 -0.00047 0.00000 -0.00317 -0.00318 1.88178 A27 1.88940 0.00004 0.00000 0.00164 0.00164 1.89104 A28 1.95967 0.00007 0.00000 -0.00087 -0.00087 1.95880 A29 1.91342 0.00012 0.00000 0.00234 0.00234 1.91575 A30 1.89896 -0.00007 0.00000 -0.00024 -0.00024 1.89872 A31 1.89351 -0.00006 0.00000 0.00020 0.00020 1.89371 A32 1.89319 -0.00004 0.00000 -0.00082 -0.00083 1.89236 A33 1.90439 -0.00002 0.00000 -0.00065 -0.00065 1.90374 A34 1.91594 -0.00728 0.00000 0.00018 0.00018 1.91612 A35 1.74601 -0.00239 0.00000 0.00184 0.00184 1.74785 A36 1.91646 -0.00277 0.00000 -0.02668 -0.02668 1.88978 A37 1.80041 -0.00009 0.00000 -0.02126 -0.02126 1.77915 D1 -0.99154 -0.00090 0.00000 -0.00451 -0.00450 -0.99604 D2 1.20092 -0.00009 0.00000 0.00273 0.00273 1.20364 D3 -2.95674 0.00105 0.00000 -0.00322 -0.00322 -2.95996 D4 1.10606 -0.00095 0.00000 -0.00560 -0.00559 1.10047 D5 -2.98467 -0.00014 0.00000 0.00164 0.00164 -2.98304 D6 -0.85914 0.00100 0.00000 -0.00431 -0.00431 -0.86345 D7 -3.08012 -0.00099 0.00000 -0.00613 -0.00613 -3.08625 D8 -0.88767 -0.00018 0.00000 0.00111 0.00111 -0.88656 D9 1.23786 0.00096 0.00000 -0.00484 -0.00484 1.23302 D10 -0.72173 0.00034 0.00000 0.02202 0.02203 -0.69971 D11 -2.81897 0.00059 0.00000 0.01280 0.01280 -2.80617 D12 1.30656 0.00010 0.00000 0.01497 0.01497 1.32153 D13 -2.90896 0.00001 0.00000 0.01645 0.01645 -2.89251 D14 1.27699 0.00026 0.00000 0.00722 0.00722 1.28421 D15 -0.88067 -0.00023 0.00000 0.00939 0.00940 -0.87128 D16 1.24256 0.00074 0.00000 0.01641 0.01641 1.25897 D17 -0.85468 0.00099 0.00000 0.00719 0.00718 -0.84750 D18 -3.01234 0.00050 0.00000 0.00936 0.00936 -3.00298 D19 -2.99482 -0.00045 0.00000 -0.01930 -0.01930 -3.01413 D20 -0.88881 -0.00040 0.00000 -0.01801 -0.01801 -0.90682 D21 1.19257 -0.00039 0.00000 -0.01756 -0.01757 1.17501 D22 -0.81681 0.00151 0.00000 -0.01462 -0.01461 -0.83142 D23 1.28921 0.00156 0.00000 -0.01333 -0.01332 1.27589 D24 -2.91259 0.00157 0.00000 -0.01288 -0.01288 -2.92547 D25 1.23980 -0.00151 0.00000 -0.01168 -0.01168 1.22812 D26 -2.93737 -0.00146 0.00000 -0.01039 -0.01039 -2.94776 D27 -0.85599 -0.00145 0.00000 -0.00994 -0.00994 -0.86593 D28 -2.99619 -0.00219 0.00000 -0.01997 -0.01998 -3.01617 D29 1.25167 -0.00361 0.00000 -0.01810 -0.01809 1.23357 D30 -0.87838 -0.00225 0.00000 -0.02302 -0.02301 -0.90138 D31 -1.66283 0.00046 0.00000 0.04311 0.04313 -1.61970 D32 2.23334 -0.00032 0.00000 0.02294 0.02293 2.25628 D33 2.54954 0.00105 0.00000 0.03400 0.03401 2.58354 D34 0.16253 0.00027 0.00000 0.01383 0.01381 0.17634 D35 0.41775 0.00065 0.00000 0.04374 0.04375 0.46150 D36 -1.96926 -0.00013 0.00000 0.02357 0.02356 -1.94570 D37 -3.09586 -0.00087 0.00000 0.04853 0.04853 -3.04733 D38 -1.10118 0.00063 0.00000 0.05028 0.05026 -1.05091 D39 1.02907 0.00259 0.00000 0.04793 0.04794 1.07702 D40 1.10112 0.00087 0.00000 0.03218 0.03219 1.13332 D41 -3.08900 0.00047 0.00000 0.02902 0.02903 -3.05997 D42 -0.98015 0.00067 0.00000 0.03130 0.03131 -0.94884 D43 -1.26551 -0.00004 0.00000 0.01134 0.01133 -1.25418 D44 0.82755 -0.00044 0.00000 0.00818 0.00816 0.83572 D45 2.93640 -0.00024 0.00000 0.01046 0.01045 2.94685 D46 -0.92024 0.00003 0.00000 -0.00921 -0.00921 -0.92945 D47 1.08186 0.00670 0.00000 0.54379 0.54379 1.62565 Item Value Threshold Converged? Maximum Force 0.007275 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.808620 0.001800 NO RMS Displacement 0.088897 0.001200 NO Predicted change in Energy=-2.840897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621509 -1.371367 -1.111680 2 1 0 1.161303 -2.341707 -0.933492 3 1 0 1.401091 -1.057419 -2.131638 4 1 0 2.700503 -1.469710 -1.002885 5 6 0 1.083800 -0.359555 -0.115961 6 6 0 -0.474627 -0.269367 -0.208774 7 1 0 -0.734455 -0.318049 -1.272899 8 6 0 -1.030217 0.999645 0.390009 9 1 0 0.097793 1.715911 0.461069 10 1 0 -1.308727 0.881356 1.434493 11 6 0 -1.985544 1.805358 -0.442491 12 1 0 -2.903134 1.235078 -0.617462 13 1 0 -2.258358 2.736295 0.051404 14 1 0 -1.551919 2.046319 -1.414019 15 6 0 1.564799 -0.651391 1.298384 16 1 0 1.086388 -0.012237 2.035377 17 1 0 1.354322 -1.688211 1.551956 18 1 0 2.640321 -0.484866 1.344562 19 8 0 1.555644 0.899506 -0.594978 20 8 0 1.261408 1.893150 0.327514 21 8 0 -0.955364 -1.438634 0.438133 22 8 0 -2.371041 -1.486491 0.280761 23 1 0 -2.465230 -2.023185 -0.514267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088624 0.000000 3 H 1.089707 1.772696 0.000000 4 H 1.088915 1.770405 1.769898 0.000000 5 C 1.518009 2.145528 2.156535 2.152396 0.000000 6 C 2.534448 2.737896 2.799420 3.486099 1.563791 7 H 2.585737 2.793615 2.417573 3.632929 2.155522 8 C 3.861142 4.209400 4.062201 4.685738 2.563688 9 H 3.785041 4.420420 4.013985 4.366399 2.369121 10 H 4.488212 4.700696 4.880498 5.248072 3.109334 11 C 4.852857 5.228946 4.745314 5.744489 3.770191 12 H 5.245016 5.423367 5.106332 6.234194 4.323193 13 H 5.768797 6.200823 5.705218 6.587284 4.558763 14 H 4.673610 5.181434 4.343782 5.533045 3.797394 15 C 2.515947 2.828648 3.457848 2.693568 1.522137 16 H 3.469518 3.774418 4.307605 3.736393 2.179195 17 H 2.695688 2.577162 3.737506 2.896059 2.149525 18 H 2.803032 3.290120 3.734632 2.546380 2.138128 19 O 2.329847 3.282615 2.492944 2.662758 1.427351 20 O 3.585809 4.419748 3.843540 3.892273 2.302802 21 O 3.007777 2.679025 3.507411 3.929741 2.372682 22 O 4.229965 3.831874 4.498084 5.231500 3.655585 23 H 4.181292 3.664553 4.300818 5.218226 3.939787 6 7 8 9 10 6 C 0.000000 7 H 1.096467 0.000000 8 C 1.509176 2.142208 0.000000 9 H 2.172023 2.799334 1.338093 0.000000 10 H 2.172606 3.016344 1.087432 1.903244 0.000000 11 C 2.577203 2.600703 1.501626 2.272600 2.198848 12 H 2.885832 2.746810 2.139683 3.224901 2.622550 13 H 3.504767 3.661294 2.153820 2.600088 2.501106 14 H 2.824106 2.505673 2.149934 2.519260 3.087119 15 C 2.564513 3.465426 3.207050 2.908148 3.259600 16 H 2.745742 3.788625 2.865511 2.538161 2.626051 17 H 2.908324 3.770960 3.776337 3.789057 3.702473 18 H 3.487434 4.274113 4.072811 3.476842 4.179669 19 O 2.374325 2.680778 2.768917 1.976633 3.510513 20 O 2.824518 3.381448 2.460447 1.184588 2.975689 21 O 1.420135 2.057217 2.439902 3.325781 2.549500 22 O 2.305954 2.541167 2.826768 4.047596 2.840125 23 H 2.670525 2.545308 3.466191 4.636939 3.683955 11 12 13 14 15 11 C 0.000000 12 H 1.094443 0.000000 13 H 1.088579 1.765437 0.000000 14 H 1.090852 1.765898 1.767084 0.000000 15 C 4.655233 5.214562 5.258128 4.934440 0.000000 16 H 4.345140 4.950720 4.762132 4.805897 1.086533 17 H 5.228533 5.601600 5.905876 5.584798 1.087931 18 H 5.462354 6.126797 6.003765 5.620636 1.089317 19 O 3.658392 4.471444 4.282314 3.412178 2.447486 20 O 3.338159 4.320815 3.629860 3.312281 2.740315 21 O 3.515715 3.472294 4.390602 3.991396 2.776869 22 O 3.392340 2.914938 4.230511 4.002998 4.150155 23 H 3.859144 3.289177 4.797440 4.266680 4.626949 16 17 18 19 20 16 H 0.000000 17 H 1.764759 0.000000 18 H 1.765025 1.773372 0.000000 19 O 2.823162 3.368403 2.618172 0.000000 20 O 2.564747 3.786033 2.930998 1.387406 0.000000 21 O 2.958808 2.576343 3.828869 3.583208 4.003386 22 O 4.148002 3.941442 5.220027 4.677474 4.961738 23 H 4.812337 4.355510 5.646975 4.971526 5.471207 21 22 23 21 O 0.000000 22 O 1.425201 0.000000 23 H 1.878420 0.963837 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.639177 -1.338089 -1.133512 2 1 0 1.168396 -2.309782 -0.994667 3 1 0 1.443862 -0.992302 -2.148276 4 1 0 2.714755 -1.447794 -1.003768 5 6 0 1.086279 -0.352276 -0.120187 6 6 0 -0.469014 -0.247564 -0.244852 7 1 0 -0.705244 -0.262625 -1.315463 8 6 0 -1.029108 1.007262 0.379102 9 1 0 0.101948 1.712533 0.496569 10 1 0 -1.331782 0.860094 1.413141 11 6 0 -1.959935 1.844579 -0.449959 12 1 0 -2.877290 1.286720 -0.662230 13 1 0 -2.237316 2.762464 0.065355 14 1 0 -1.502978 2.111018 -1.403982 15 6 0 1.533413 -0.689657 1.295138 16 1 0 1.043024 -0.069085 2.040096 17 1 0 1.310143 -1.731932 1.512874 18 1 0 2.608755 -0.532731 1.370147 19 8 0 1.577437 0.916857 -0.550766 20 8 0 1.269462 1.884843 0.394247 21 8 0 -0.972206 -1.431866 0.355987 22 8 0 -2.384295 -1.464298 0.165854 23 1 0 -2.464338 -1.976395 -0.646754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5732194 1.1787508 0.8344935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.6166751711 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.6009256819 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004898 -0.002059 -0.001919 Ang= 0.65 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) = -537.137476468 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000082861 0.000185888 -0.000101861 2 1 0.000068478 -0.000064515 0.000068046 3 1 -0.000028173 0.000004231 -0.000013097 4 1 -0.000005338 0.000000586 -0.000048311 5 6 -0.000249522 -0.000072035 0.000184945 6 6 0.000374168 0.001309328 -0.000376332 7 1 0.000137299 0.000211874 0.000175541 8 6 -0.000583194 -0.000269989 -0.000342226 9 1 0.000170703 0.000106863 0.000116035 10 1 0.000223032 -0.000018058 0.000087954 11 6 -0.000167528 -0.000077475 0.000013092 12 1 0.000161941 -0.000106435 0.000199709 13 1 0.000151850 0.000103938 -0.000035656 14 1 0.000012766 -0.000060269 -0.000045110 15 6 0.000085084 -0.000116297 -0.000034094 16 1 0.000111239 0.000139058 -0.000034489 17 1 -0.000149451 0.000023999 0.000080757 18 1 0.000027415 -0.000145772 -0.000013000 19 8 0.000190300 -0.000133015 -0.000076675 20 8 -0.000121921 0.000171023 0.000102877 21 8 -0.002046470 -0.001373236 -0.000229347 22 8 0.001386041 0.000972849 -0.000288878 23 1 0.000168421 -0.000792540 0.000610121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046470 RMS 0.000440396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001767912 RMS 0.000298149 Search for a saddle point. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19952 0.00155 0.00230 0.00240 0.00290 Eigenvalues --- 0.00772 0.00922 0.01309 0.02440 0.03053 Eigenvalues --- 0.03764 0.04308 0.04400 0.04471 0.04578 Eigenvalues --- 0.04690 0.05568 0.05663 0.06027 0.06799 Eigenvalues --- 0.07468 0.07921 0.09775 0.10670 0.11868 Eigenvalues --- 0.12077 0.12418 0.13336 0.14057 0.14156 Eigenvalues --- 0.14596 0.14678 0.15339 0.15881 0.17360 Eigenvalues --- 0.18177 0.19260 0.22095 0.22573 0.23004 Eigenvalues --- 0.24335 0.25943 0.27046 0.27830 0.29206 Eigenvalues --- 0.30898 0.31401 0.31948 0.32745 0.32905 Eigenvalues --- 0.33157 0.33252 0.33382 0.33502 0.33664 Eigenvalues --- 0.33726 0.33876 0.34308 0.38994 0.48254 Eigenvalues --- 0.48716 0.63463 1.19444 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93561 -0.15764 -0.09743 -0.08938 -0.07751 A18 D29 D34 D35 D42 1 0.06808 -0.06701 0.06312 -0.05758 -0.05510 RFO step: Lambda0=1.316829367D-06 Lambda=-4.73866183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03955740 RMS(Int)= 0.00291211 Iteration 2 RMS(Cart)= 0.00283958 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 0.00004 0.00000 0.00012 0.00012 2.05732 R2 2.05925 0.00002 0.00000 -0.00005 -0.00005 2.05919 R3 2.05775 -0.00001 0.00000 -0.00006 -0.00006 2.05770 R4 2.86862 0.00002 0.00000 0.00045 0.00045 2.86908 R5 2.95514 0.00019 0.00000 -0.00180 -0.00180 2.95333 R6 2.87642 0.00004 0.00000 -0.00055 -0.00055 2.87588 R7 2.69730 0.00016 0.00000 0.00149 0.00149 2.69879 R8 2.07202 -0.00021 0.00000 -0.00285 -0.00285 2.06917 R9 2.85193 -0.00034 0.00000 -0.00218 -0.00218 2.84975 R10 2.68367 0.00119 0.00000 0.00838 0.00838 2.69205 R11 2.05495 0.00003 0.00000 0.00068 0.00068 2.05562 R12 2.83766 -0.00025 0.00000 -0.00109 -0.00109 2.83658 R13 2.23855 -0.00017 0.00000 0.00637 0.00637 2.24491 R14 2.06820 -0.00011 0.00000 -0.00099 -0.00099 2.06721 R15 2.05712 0.00003 0.00000 0.00026 0.00026 2.05737 R16 2.06141 0.00003 0.00000 -0.00013 -0.00013 2.06128 R17 2.05325 0.00001 0.00000 0.00008 0.00008 2.05333 R18 2.05589 0.00002 0.00000 0.00004 0.00004 2.05593 R19 2.05851 0.00000 0.00000 0.00006 0.00006 2.05857 R20 2.62182 0.00033 0.00000 0.00113 0.00113 2.62295 R21 2.69324 -0.00159 0.00000 -0.00587 -0.00587 2.68737 R22 1.82139 -0.00008 0.00000 -0.00174 -0.00174 1.81965 A1 1.90127 0.00003 0.00000 0.00037 0.00037 1.90165 A2 1.89868 -0.00004 0.00000 -0.00086 -0.00086 1.89781 A3 1.91453 0.00001 0.00000 0.00047 0.00047 1.91500 A4 1.89649 -0.00001 0.00000 -0.00020 -0.00020 1.89629 A5 1.92866 -0.00002 0.00000 0.00057 0.00057 1.92923 A6 1.92373 0.00004 0.00000 -0.00038 -0.00038 1.92336 A7 1.93105 -0.00020 0.00000 -0.00072 -0.00072 1.93034 A8 1.94954 0.00009 0.00000 -0.00026 -0.00026 1.94928 A9 1.82422 -0.00009 0.00000 -0.00251 -0.00251 1.82171 A10 1.96181 0.00007 0.00000 0.00271 0.00271 1.96451 A11 1.83242 0.00023 0.00000 0.00009 0.00009 1.83251 A12 1.95680 -0.00011 0.00000 0.00033 0.00033 1.95713 A13 1.86627 -0.00008 0.00000 0.00263 0.00263 1.86891 A14 1.97341 0.00045 0.00000 0.00029 0.00028 1.97369 A15 1.83675 -0.00020 0.00000 -0.00012 -0.00012 1.83663 A16 1.91256 -0.00016 0.00000 0.00087 0.00087 1.91343 A17 1.90214 0.00018 0.00000 0.00041 0.00041 1.90255 A18 1.96814 -0.00019 0.00000 -0.00379 -0.00379 1.96435 A19 1.96483 0.00005 0.00000 -0.00151 -0.00151 1.96332 A20 2.05490 -0.00010 0.00000 0.00134 0.00134 2.05624 A21 2.01300 0.00006 0.00000 -0.00058 -0.00058 2.01242 A22 1.92031 -0.00034 0.00000 -0.00475 -0.00475 1.91556 A23 1.94633 0.00002 0.00000 0.00038 0.00038 1.94671 A24 1.93840 0.00001 0.00000 0.00005 0.00005 1.93846 A25 1.88392 0.00019 0.00000 0.00338 0.00338 1.88730 A26 1.88178 0.00014 0.00000 0.00113 0.00112 1.88290 A27 1.89104 0.00000 0.00000 0.00000 0.00000 1.89103 A28 1.95880 -0.00006 0.00000 -0.00311 -0.00311 1.95569 A29 1.91575 0.00003 0.00000 0.00087 0.00087 1.91662 A30 1.89872 0.00004 0.00000 0.00190 0.00190 1.90062 A31 1.89371 0.00001 0.00000 0.00096 0.00096 1.89467 A32 1.89236 -0.00001 0.00000 -0.00053 -0.00053 1.89183 A33 1.90374 -0.00002 0.00000 -0.00005 -0.00006 1.90368 A34 1.91612 0.00039 0.00000 0.00229 0.00229 1.91841 A35 1.74785 0.00034 0.00000 0.00214 0.00214 1.74998 A36 1.88978 0.00031 0.00000 -0.00380 -0.00380 1.88598 A37 1.77915 -0.00036 0.00000 -0.00766 -0.00766 1.77149 D1 -0.99604 -0.00001 0.00000 -0.02476 -0.02476 -1.02080 D2 1.20364 0.00000 0.00000 -0.02194 -0.02194 1.18170 D3 -2.95996 -0.00015 0.00000 -0.02326 -0.02326 -2.98322 D4 1.10047 0.00002 0.00000 -0.02363 -0.02363 1.07683 D5 -2.98304 0.00003 0.00000 -0.02082 -0.02082 -3.00386 D6 -0.86345 -0.00012 0.00000 -0.02214 -0.02214 -0.88559 D7 -3.08625 0.00001 0.00000 -0.02375 -0.02375 -3.11000 D8 -0.88656 0.00002 0.00000 -0.02094 -0.02094 -0.90751 D9 1.23302 -0.00012 0.00000 -0.02226 -0.02226 1.21076 D10 -0.69971 0.00006 0.00000 -0.00922 -0.00922 -0.70893 D11 -2.80617 0.00003 0.00000 -0.01226 -0.01226 -2.81843 D12 1.32153 0.00013 0.00000 -0.00763 -0.00763 1.31390 D13 -2.89251 0.00004 0.00000 -0.01037 -0.01037 -2.90288 D14 1.28421 0.00002 0.00000 -0.01341 -0.01341 1.27080 D15 -0.87128 0.00012 0.00000 -0.00878 -0.00878 -0.88006 D16 1.25897 -0.00001 0.00000 -0.01239 -0.01239 1.24657 D17 -0.84750 -0.00003 0.00000 -0.01543 -0.01543 -0.86293 D18 -3.00298 0.00007 0.00000 -0.01080 -0.01080 -3.01379 D19 -3.01413 -0.00011 0.00000 -0.05386 -0.05386 -3.06799 D20 -0.90682 -0.00011 0.00000 -0.05410 -0.05411 -0.96093 D21 1.17501 -0.00009 0.00000 -0.05251 -0.05251 1.12249 D22 -0.83142 -0.00024 0.00000 -0.05292 -0.05292 -0.88434 D23 1.27589 -0.00025 0.00000 -0.05316 -0.05316 1.22272 D24 -2.92547 -0.00023 0.00000 -0.05157 -0.05157 -2.97704 D25 1.22812 0.00002 0.00000 -0.05073 -0.05073 1.17739 D26 -2.94776 0.00002 0.00000 -0.05098 -0.05098 -2.99874 D27 -0.86593 0.00004 0.00000 -0.04939 -0.04939 -0.91532 D28 -3.01617 0.00013 0.00000 -0.00927 -0.00927 -3.02544 D29 1.23357 0.00029 0.00000 -0.00744 -0.00744 1.22613 D30 -0.90138 0.00012 0.00000 -0.01100 -0.01100 -0.91238 D31 -1.61970 0.00024 0.00000 0.04071 0.04071 -1.57899 D32 2.25628 0.00019 0.00000 0.04194 0.04194 2.29822 D33 2.58354 0.00016 0.00000 0.03660 0.03660 2.62015 D34 0.17634 0.00011 0.00000 0.03783 0.03783 0.21417 D35 0.46150 0.00016 0.00000 0.03802 0.03802 0.49953 D36 -1.94570 0.00012 0.00000 0.03925 0.03925 -1.90645 D37 -3.04733 0.00027 0.00000 0.00848 0.00849 -3.03884 D38 -1.05091 0.00016 0.00000 0.01164 0.01164 -1.03927 D39 1.07702 -0.00004 0.00000 0.01051 0.01051 1.08753 D40 1.13332 0.00010 0.00000 0.02608 0.02608 1.15940 D41 -3.05997 0.00012 0.00000 0.02742 0.02742 -3.03256 D42 -0.94884 0.00014 0.00000 0.02771 0.02771 -0.92113 D43 -1.25418 0.00006 0.00000 0.02769 0.02769 -1.22649 D44 0.83572 0.00008 0.00000 0.02903 0.02903 0.86474 D45 2.94685 0.00010 0.00000 0.02932 0.02932 2.97617 D46 -0.92945 0.00011 0.00000 0.00640 0.00640 -0.92305 D47 1.62565 0.00177 0.00000 0.19047 0.19047 1.81612 Item Value Threshold Converged? Maximum Force 0.001768 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.205936 0.001800 NO RMS Displacement 0.039143 0.001200 NO Predicted change in Energy=-2.555476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629148 -1.370485 -1.107387 2 1 0 1.176672 -2.343175 -0.921979 3 1 0 1.403491 -1.063948 -2.128422 4 1 0 2.709087 -1.461221 -1.001693 5 6 0 1.088631 -0.356465 -0.115075 6 6 0 -0.466681 -0.252311 -0.227377 7 1 0 -0.715117 -0.285738 -1.293253 8 6 0 -1.020259 1.010908 0.382513 9 1 0 0.104830 1.728498 0.444062 10 1 0 -1.275831 0.888585 1.432754 11 6 0 -2.000332 1.808647 -0.427563 12 1 0 -2.924294 1.237551 -0.557178 13 1 0 -2.249251 2.749817 0.059818 14 1 0 -1.601613 2.030019 -1.418436 15 6 0 1.552883 -0.654908 1.303171 16 1 0 1.110881 0.022963 2.028271 17 1 0 1.283379 -1.673911 1.572684 18 1 0 2.636094 -0.549102 1.349445 19 8 0 1.578181 0.898801 -0.588604 20 8 0 1.274260 1.899519 0.323947 21 8 0 -0.966968 -1.427925 0.402738 22 8 0 -2.376057 -1.463528 0.214196 23 1 0 -2.460870 -2.132162 -0.473515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088685 0.000000 3 H 1.089678 1.772957 0.000000 4 H 1.088886 1.769885 1.769725 0.000000 5 C 1.518249 2.146127 2.157136 2.152314 0.000000 6 C 2.533226 2.748598 2.787521 3.485187 1.562836 7 H 2.589749 2.819531 2.406578 3.632071 2.155600 8 C 3.861372 4.216406 4.060097 4.683531 2.562170 9 H 3.786058 4.426447 4.012724 4.364249 2.372250 10 H 4.471534 4.690821 4.865504 5.227589 3.088139 11 C 4.872593 5.251231 4.767676 5.761969 3.785109 12 H 5.276212 5.456428 5.147371 6.262263 4.340496 13 H 5.777650 6.216063 5.716268 6.591264 4.563006 14 H 4.700850 5.204821 4.371197 5.562784 3.825110 15 C 2.515683 2.818345 3.459114 2.701730 1.521848 16 H 3.470253 3.782447 4.306402 3.733329 2.176785 17 H 2.719266 2.585080 3.752955 2.950474 2.149912 18 H 2.779323 3.241600 3.725579 2.522922 2.139292 19 O 2.328389 3.283710 2.500788 2.649395 1.428139 20 O 3.587142 4.422929 3.848759 3.887238 2.305788 21 O 3.003930 2.680998 3.486879 3.935342 2.375215 22 O 4.218638 3.832304 4.464584 5.228487 3.652132 23 H 4.208348 3.671153 4.337406 5.239999 3.985039 6 7 8 9 10 6 C 0.000000 7 H 1.094957 0.000000 8 C 1.508024 2.140700 0.000000 9 H 2.168193 2.783473 1.335870 0.000000 10 H 2.170807 3.020687 1.087790 1.894516 0.000000 11 C 2.576763 2.605311 1.501051 2.279881 2.198226 12 H 2.892805 2.782567 2.135354 3.227863 2.607497 13 H 3.503257 3.660460 2.153685 2.594693 2.509320 14 H 2.813490 2.482796 2.149413 2.543965 3.088412 15 C 2.565795 3.467208 3.200565 2.918142 3.225025 16 H 2.766302 3.802905 2.868154 2.535884 2.607744 17 H 2.885113 3.759602 3.732493 3.773480 3.624296 18 H 3.493088 4.275959 4.091150 3.523419 4.168578 19 O 2.374239 2.675608 2.776244 1.981303 3.497339 20 O 2.822270 3.368724 2.461275 1.187957 2.958784 21 O 1.424570 2.060196 2.439499 3.333687 2.553928 22 O 2.303855 2.533440 2.826545 4.049280 2.868417 23 H 2.751583 2.670002 3.561887 4.725406 3.763388 11 12 13 14 15 11 C 0.000000 12 H 1.093918 0.000000 13 H 1.088716 1.767291 0.000000 14 H 1.090784 1.766141 1.767138 0.000000 15 C 4.657240 5.204558 5.253028 4.956493 0.000000 16 H 4.347348 4.943926 4.754053 4.823451 1.086575 17 H 5.187674 5.542332 5.859830 5.566783 1.087951 18 H 5.496652 6.143717 6.034286 5.680774 1.089349 19 O 3.695878 4.515310 4.300692 3.475538 2.448156 20 O 3.360948 4.340788 3.634267 3.365052 2.749838 21 O 3.497519 3.443447 4.383534 3.959397 2.785316 22 O 3.355616 2.862065 4.218079 3.933207 4.156477 23 H 3.967894 3.402459 4.915582 4.353728 4.631318 16 17 18 19 20 16 H 0.000000 17 H 1.765417 0.000000 18 H 1.764749 1.773378 0.000000 19 O 2.798839 3.372969 2.640386 0.000000 20 O 2.540251 3.785344 2.983619 1.388003 0.000000 21 O 3.010796 2.548204 3.827616 3.588064 4.012629 22 O 4.202292 3.909120 5.219830 4.675584 4.964569 23 H 4.864247 4.291425 5.639885 5.051131 5.553521 21 22 23 21 O 0.000000 22 O 1.422092 0.000000 23 H 1.869629 0.962918 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.639438 -1.353682 -1.115369 2 1 0 1.180068 -2.327155 -0.952385 3 1 0 1.429900 -1.029544 -2.134402 4 1 0 2.717329 -1.451115 -0.995661 5 6 0 1.089098 -0.353442 -0.114506 6 6 0 -0.463957 -0.240288 -0.247432 7 1 0 -0.697115 -0.255231 -1.317173 8 6 0 -1.020738 1.015393 0.374980 9 1 0 0.106482 1.726679 0.464396 10 1 0 -1.291988 0.877192 1.419302 11 6 0 -1.985498 1.830720 -0.435967 12 1 0 -2.909989 1.266085 -0.588153 13 1 0 -2.237299 2.764982 0.063086 14 1 0 -1.571541 2.066328 -1.417262 15 6 0 1.531503 -0.677049 1.305205 16 1 0 1.082051 -0.009022 2.034847 17 1 0 1.253665 -1.699043 1.554146 18 1 0 2.614386 -0.577018 1.368761 19 8 0 1.590941 0.907081 -0.560396 20 8 0 1.278264 1.894222 0.363907 21 8 0 -0.978447 -1.423667 0.356152 22 8 0 -2.384808 -1.449686 0.146824 23 1 0 -2.462612 -2.106650 -0.552858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5787225 1.1749207 0.8316958 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.3445767290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.3288929601 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003955 -0.000772 -0.000007 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 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) = -537.137741613 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000039297 -0.000014575 0.000029552 2 1 -0.000014769 0.000030489 -0.000021831 3 1 -0.000022675 -0.000023845 0.000009127 4 1 0.000013844 0.000031675 -0.000004447 5 6 0.000072504 -0.000041637 -0.000021976 6 6 -0.000194947 -0.000669320 0.000567413 7 1 -0.000067827 -0.000117906 -0.000073790 8 6 0.000192163 0.000203433 0.000248473 9 1 -0.000235983 -0.000103586 -0.000131225 10 1 0.000018529 0.000006675 -0.000002117 11 6 0.000076915 0.000008764 0.000006374 12 1 -0.000151983 0.000096794 -0.000063159 13 1 -0.000043429 -0.000028296 -0.000005725 14 1 -0.000040354 -0.000026428 -0.000000168 15 6 -0.000070609 0.000031336 -0.000014792 16 1 0.000038608 -0.000002978 0.000010487 17 1 -0.000019776 0.000024018 -0.000008692 18 1 0.000009363 -0.000025720 -0.000026380 19 8 -0.000163880 0.000283700 0.000355017 20 8 0.000208565 -0.000280059 -0.000264242 21 8 0.001558531 0.000618210 -0.000293379 22 8 -0.001069951 0.000108970 -0.000428046 23 1 -0.000132136 -0.000109714 0.000133527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558531 RMS 0.000290864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229621 RMS 0.000191813 Search for a saddle point. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19915 0.00129 0.00228 0.00239 0.00291 Eigenvalues --- 0.00693 0.00823 0.01313 0.02432 0.03054 Eigenvalues --- 0.03766 0.04308 0.04400 0.04471 0.04578 Eigenvalues --- 0.04689 0.05568 0.05662 0.06027 0.06797 Eigenvalues --- 0.07468 0.07921 0.09776 0.10670 0.11860 Eigenvalues --- 0.12077 0.12418 0.13334 0.14052 0.14154 Eigenvalues --- 0.14597 0.14677 0.15339 0.15870 0.17329 Eigenvalues --- 0.18174 0.19258 0.22101 0.22597 0.23003 Eigenvalues --- 0.24335 0.25955 0.26941 0.27820 0.29139 Eigenvalues --- 0.30899 0.31419 0.31940 0.32749 0.32904 Eigenvalues --- 0.33157 0.33252 0.33382 0.33501 0.33664 Eigenvalues --- 0.33726 0.33876 0.34308 0.39036 0.48280 Eigenvalues --- 0.48720 0.63460 1.19410 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93598 -0.15666 -0.09709 -0.08935 -0.07743 A18 D29 D34 D35 D44 1 0.06778 -0.06726 0.06405 -0.05615 0.05443 RFO step: Lambda0=1.235637784D-06 Lambda=-3.66133501D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01140566 RMS(Int)= 0.00017577 Iteration 2 RMS(Cart)= 0.00018058 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 -0.00003 0.00000 -0.00013 -0.00013 2.05719 R2 2.05919 -0.00001 0.00000 -0.00005 -0.00005 2.05914 R3 2.05770 0.00001 0.00000 0.00000 0.00000 2.05770 R4 2.86908 -0.00002 0.00000 -0.00007 -0.00007 2.86901 R5 2.95333 -0.00014 0.00000 0.00032 0.00032 2.95365 R6 2.87588 -0.00005 0.00000 -0.00039 -0.00039 2.87549 R7 2.69879 -0.00014 0.00000 -0.00007 -0.00007 2.69873 R8 2.06917 0.00009 0.00000 -0.00008 -0.00008 2.06909 R9 2.84975 0.00027 0.00000 0.00105 0.00105 2.85080 R10 2.69205 -0.00089 0.00000 -0.00394 -0.00394 2.68811 R11 2.05562 -0.00001 0.00000 0.00004 0.00004 2.05567 R12 2.83658 0.00017 0.00000 0.00021 0.00021 2.83678 R13 2.24491 0.00023 0.00000 -0.00209 -0.00209 2.24282 R14 2.06721 0.00009 0.00000 0.00020 0.00020 2.06740 R15 2.05737 -0.00002 0.00000 0.00006 0.00006 2.05743 R16 2.06128 -0.00002 0.00000 -0.00010 -0.00010 2.06119 R17 2.05333 -0.00001 0.00000 -0.00006 -0.00006 2.05327 R18 2.05593 -0.00002 0.00000 -0.00002 -0.00002 2.05590 R19 2.05857 0.00001 0.00000 0.00006 0.00006 2.05863 R20 2.62295 -0.00053 0.00000 -0.00127 -0.00127 2.62167 R21 2.68737 0.00123 0.00000 0.00662 0.00662 2.69398 R22 1.81965 -0.00001 0.00000 -0.00035 -0.00035 1.81930 A1 1.90165 -0.00002 0.00000 -0.00045 -0.00045 1.90119 A2 1.89781 0.00003 0.00000 0.00046 0.00046 1.89827 A3 1.91500 0.00000 0.00000 0.00022 0.00022 1.91522 A4 1.89629 0.00001 0.00000 0.00000 0.00000 1.89629 A5 1.92923 0.00001 0.00000 0.00018 0.00018 1.92941 A6 1.92336 -0.00002 0.00000 -0.00040 -0.00040 1.92295 A7 1.93034 0.00017 0.00000 -0.00003 -0.00003 1.93031 A8 1.94928 -0.00007 0.00000 -0.00021 -0.00021 1.94907 A9 1.82171 0.00003 0.00000 -0.00028 -0.00028 1.82143 A10 1.96451 -0.00005 0.00000 0.00033 0.00033 1.96484 A11 1.83251 -0.00016 0.00000 -0.00008 -0.00008 1.83243 A12 1.95713 0.00009 0.00000 0.00024 0.00024 1.95737 A13 1.86891 0.00008 0.00000 0.00001 0.00001 1.86892 A14 1.97369 -0.00034 0.00000 -0.00096 -0.00096 1.97273 A15 1.83663 0.00016 0.00000 0.00063 0.00063 1.83725 A16 1.91343 0.00014 0.00000 0.00005 0.00005 1.91349 A17 1.90255 -0.00015 0.00000 -0.00023 -0.00023 1.90232 A18 1.96435 0.00011 0.00000 0.00050 0.00050 1.96485 A19 1.96332 -0.00002 0.00000 0.00014 0.00014 1.96346 A20 2.05624 0.00008 0.00000 0.00137 0.00137 2.05761 A21 2.01242 -0.00003 0.00000 0.00017 0.00017 2.01259 A22 1.91556 0.00023 0.00000 0.00172 0.00172 1.91728 A23 1.94671 -0.00001 0.00000 -0.00028 -0.00028 1.94642 A24 1.93846 0.00000 0.00000 0.00009 0.00009 1.93855 A25 1.88730 -0.00013 0.00000 -0.00090 -0.00090 1.88639 A26 1.88290 -0.00009 0.00000 -0.00074 -0.00074 1.88216 A27 1.89103 0.00000 0.00000 0.00005 0.00005 1.89109 A28 1.95569 0.00005 0.00000 -0.00019 -0.00019 1.95550 A29 1.91662 -0.00002 0.00000 -0.00007 -0.00007 1.91654 A30 1.90062 -0.00003 0.00000 0.00031 0.00031 1.90093 A31 1.89467 -0.00001 0.00000 0.00034 0.00034 1.89501 A32 1.89183 0.00000 0.00000 -0.00013 -0.00013 1.89170 A33 1.90368 0.00001 0.00000 -0.00026 -0.00026 1.90342 A34 1.91841 -0.00028 0.00000 0.00103 0.00103 1.91943 A35 1.74998 -0.00034 0.00000 0.00030 0.00030 1.75029 A36 1.88598 -0.00024 0.00000 -0.00267 -0.00267 1.88331 A37 1.77149 0.00022 0.00000 -0.00236 -0.00236 1.76913 D1 -1.02080 -0.00003 0.00000 -0.00804 -0.00804 -1.02884 D2 1.18170 -0.00002 0.00000 -0.00779 -0.00779 1.17391 D3 -2.98322 0.00007 0.00000 -0.00779 -0.00779 -2.99101 D4 1.07683 -0.00005 0.00000 -0.00835 -0.00835 1.06849 D5 -3.00386 -0.00004 0.00000 -0.00810 -0.00810 -3.01195 D6 -0.88559 0.00005 0.00000 -0.00809 -0.00809 -0.89368 D7 -3.11000 -0.00005 0.00000 -0.00849 -0.00849 -3.11849 D8 -0.90751 -0.00004 0.00000 -0.00824 -0.00824 -0.91574 D9 1.21076 0.00005 0.00000 -0.00824 -0.00824 1.20253 D10 -0.70893 0.00000 0.00000 -0.00574 -0.00574 -0.71466 D11 -2.81843 -0.00002 0.00000 -0.00522 -0.00522 -2.82366 D12 1.31390 -0.00006 0.00000 -0.00570 -0.00570 1.30820 D13 -2.90288 0.00000 0.00000 -0.00569 -0.00569 -2.90857 D14 1.27080 -0.00002 0.00000 -0.00517 -0.00517 1.26562 D15 -0.88006 -0.00006 0.00000 -0.00565 -0.00565 -0.88571 D16 1.24657 0.00002 0.00000 -0.00612 -0.00612 1.24046 D17 -0.86293 0.00001 0.00000 -0.00560 -0.00560 -0.86853 D18 -3.01379 -0.00003 0.00000 -0.00608 -0.00608 -3.01986 D19 -3.06799 -0.00005 0.00000 -0.01631 -0.01631 -3.08430 D20 -0.96093 -0.00004 0.00000 -0.01605 -0.01605 -0.97698 D21 1.12249 -0.00005 0.00000 -0.01623 -0.01623 1.10626 D22 -0.88434 0.00008 0.00000 -0.01626 -0.01626 -0.90059 D23 1.22272 0.00009 0.00000 -0.01600 -0.01600 1.20672 D24 -2.97704 0.00008 0.00000 -0.01618 -0.01618 -2.99322 D25 1.17739 -0.00009 0.00000 -0.01598 -0.01598 1.16141 D26 -2.99874 -0.00008 0.00000 -0.01572 -0.01572 -3.01446 D27 -0.91532 -0.00010 0.00000 -0.01590 -0.01590 -0.93122 D28 -3.02544 -0.00018 0.00000 -0.00200 -0.00200 -3.02744 D29 1.22613 -0.00032 0.00000 -0.00182 -0.00182 1.22432 D30 -0.91238 -0.00020 0.00000 -0.00230 -0.00230 -0.91468 D31 -1.57899 0.00000 0.00000 0.01303 0.01303 -1.56596 D32 2.29822 -0.00002 0.00000 0.01093 0.01093 2.30915 D33 2.62015 0.00002 0.00000 0.01360 0.01360 2.63375 D34 0.21417 0.00000 0.00000 0.01150 0.01150 0.22567 D35 0.49953 0.00004 0.00000 0.01352 0.01352 0.51305 D36 -1.90645 0.00002 0.00000 0.01142 0.01142 -1.89503 D37 -3.03884 -0.00007 0.00000 0.00459 0.00459 -3.03426 D38 -1.03927 0.00003 0.00000 0.00481 0.00481 -1.03446 D39 1.08753 0.00018 0.00000 0.00505 0.00505 1.09258 D40 1.15940 0.00004 0.00000 0.00639 0.00639 1.16578 D41 -3.03256 0.00002 0.00000 0.00621 0.00621 -3.02635 D42 -0.92113 0.00001 0.00000 0.00614 0.00614 -0.91499 D43 -1.22649 0.00001 0.00000 0.00422 0.00422 -1.22226 D44 0.86474 0.00000 0.00000 0.00405 0.00405 0.86879 D45 2.97617 -0.00001 0.00000 0.00398 0.00398 2.98015 D46 -0.92305 -0.00016 0.00000 0.00052 0.00052 -0.92253 D47 1.81612 0.00032 0.00000 0.04697 0.04697 1.86309 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.047938 0.001800 NO RMS Displacement 0.011366 0.001200 NO Predicted change in Energy=-1.781175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632018 -1.372286 -1.104254 2 1 0 1.183769 -2.345917 -0.913986 3 1 0 1.402548 -1.071058 -2.125991 4 1 0 2.712593 -1.457952 -1.000845 5 6 0 1.090177 -0.356286 -0.114748 6 6 0 -0.464807 -0.249904 -0.231760 7 1 0 -0.709734 -0.278238 -1.298552 8 6 0 -1.017830 1.012364 0.381965 9 1 0 0.107574 1.731901 0.435062 10 1 0 -1.264567 0.890063 1.434343 11 6 0 -2.005163 1.809185 -0.420364 12 1 0 -2.932112 1.240472 -0.539598 13 1 0 -2.247525 2.752097 0.067023 14 1 0 -1.616460 2.027164 -1.415900 15 6 0 1.550215 -0.653767 1.304852 16 1 0 1.119885 0.035803 2.025883 17 1 0 1.264189 -1.666591 1.580507 18 1 0 2.635078 -0.565686 1.350278 19 8 0 1.582917 0.897487 -0.588820 20 8 0 1.276566 1.900936 0.318882 21 8 0 -0.968561 -1.425790 0.390327 22 8 0 -2.379470 -1.458170 0.188828 23 1 0 -2.461039 -2.155396 -0.470014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088617 0.000000 3 H 1.089651 1.772593 0.000000 4 H 1.088888 1.770121 1.769706 0.000000 5 C 1.518212 2.146200 2.157214 2.151992 0.000000 6 C 2.533310 2.752546 2.783778 3.485218 1.563005 7 H 2.592005 2.829937 2.403114 3.632173 2.155728 8 C 3.862265 4.219548 4.060631 4.683021 2.561957 9 H 3.785419 4.427949 4.011550 4.361550 2.372409 10 H 4.466867 4.688344 4.861633 5.221218 3.081865 11 C 4.880424 5.260972 4.776763 5.767874 3.789960 12 H 5.289293 5.472005 5.162276 6.273511 4.348442 13 H 5.782152 6.223015 5.722663 6.592999 4.564575 14 H 4.712323 5.216996 4.383791 5.573061 3.834021 15 C 2.515303 2.814408 3.459280 2.704455 1.521642 16 H 3.470267 3.784112 4.306170 3.732172 2.176447 17 H 2.725776 2.586590 3.756585 2.967286 2.149668 18 H 2.771545 3.225277 3.722765 2.515935 2.139362 19 O 2.328078 3.284010 2.504116 2.644622 1.428105 20 O 3.586871 4.423160 3.850458 3.884069 2.306042 21 O 2.999940 2.679625 3.475607 3.935389 2.374309 22 O 4.215622 3.834184 4.451057 5.229190 3.653048 23 H 4.215286 3.676688 4.341123 5.247350 3.996767 6 7 8 9 10 6 C 0.000000 7 H 1.094915 0.000000 8 C 1.508580 2.141194 0.000000 9 H 2.167907 2.777421 1.336819 0.000000 10 H 2.171414 3.023489 1.087813 1.894736 0.000000 11 C 2.578394 2.608963 1.501160 2.280654 2.198455 12 H 2.898893 2.796686 2.136770 3.229730 2.607669 13 H 3.504193 3.662312 2.153604 2.592826 2.510566 14 H 2.813100 2.480081 2.149534 2.546671 3.088805 15 C 2.566046 3.467867 3.197275 2.920472 3.212970 16 H 2.773054 3.807624 2.868094 2.536184 2.601017 17 H 2.877628 3.756711 3.717649 3.768229 3.598951 18 H 3.494546 4.276295 4.095316 3.536213 4.163352 19 O 2.374273 2.672507 2.778400 1.980207 3.493052 20 O 2.821649 3.363076 2.461259 1.186850 2.953553 21 O 1.422486 2.058198 2.438666 3.336327 2.557492 22 O 2.302767 2.528351 2.827526 4.052476 2.882449 23 H 2.769947 2.697641 3.583772 4.746368 3.785888 11 12 13 14 15 11 C 0.000000 12 H 1.094022 0.000000 13 H 1.088747 1.766822 0.000000 14 H 1.090733 1.765709 1.767154 0.000000 15 C 4.656524 5.203978 5.249282 4.961624 0.000000 16 H 4.346830 4.944856 4.749193 4.826901 1.086544 17 H 5.174279 5.527640 5.843593 5.560614 1.087938 18 H 5.505181 6.150402 6.041047 5.696507 1.089381 19 O 3.705926 4.528305 4.306042 3.492313 2.448153 20 O 3.365211 4.345822 3.634161 3.375649 2.752005 21 O 3.492395 3.439367 4.381212 3.950331 2.788656 22 O 3.344671 2.849331 4.214095 3.912146 4.163531 23 H 3.991014 3.429092 4.941406 4.370563 4.636291 16 17 18 19 20 16 H 0.000000 17 H 1.765597 0.000000 18 H 1.764664 1.773227 0.000000 19 O 2.791697 3.373731 2.647266 0.000000 20 O 2.533204 3.784059 2.998926 1.387330 0.000000 21 O 3.028681 2.541591 3.827205 3.586974 4.014076 22 O 4.225188 3.905952 5.224097 4.674865 4.966599 23 H 4.884043 4.280291 5.640129 5.068312 5.571883 21 22 23 21 O 0.000000 22 O 1.425593 0.000000 23 H 1.870830 0.962732 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.640950 -1.359541 -1.106732 2 1 0 1.187647 -2.333885 -0.932782 3 1 0 1.424336 -1.046054 -2.127586 4 1 0 2.719986 -1.449693 -0.991705 5 6 0 1.090560 -0.353158 -0.112131 6 6 0 -0.462629 -0.240680 -0.246056 7 1 0 -0.695141 -0.256173 -1.315886 8 6 0 -1.019082 1.016246 0.375482 9 1 0 0.107734 1.731674 0.449877 10 1 0 -1.278471 0.882789 1.423453 11 6 0 -1.994614 1.825135 -0.429201 12 1 0 -2.921772 1.260661 -0.565696 13 1 0 -2.239889 2.763206 0.066010 14 1 0 -1.593652 2.053184 -1.417595 15 6 0 1.533082 -0.668116 1.309266 16 1 0 1.096376 0.014561 2.033019 17 1 0 1.240875 -1.683114 1.570038 18 1 0 2.617594 -0.583887 1.368342 19 8 0 1.592496 0.904386 -0.566143 20 8 0 1.278497 1.898424 0.349269 21 8 0 -0.977081 -1.421986 0.356708 22 8 0 -2.385625 -1.447746 0.138411 23 1 0 -2.461530 -2.137209 -0.529220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5806291 1.1739170 0.8307196 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2649216897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.2492556297 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001639 -0.000380 -0.000458 Ang= 0.20 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) = -537.137757418 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000009698 -0.000003321 -0.000011888 2 1 -0.000005984 -0.000000822 -0.000006516 3 1 0.000005424 0.000001943 -0.000002628 4 1 -0.000000566 -0.000002367 0.000005254 5 6 -0.000006558 -0.000018575 -0.000001056 6 6 0.000022351 0.000163227 0.000016990 7 1 -0.000010622 -0.000008378 -0.000025797 8 6 0.000022265 0.000003194 -0.000051271 9 1 0.000026526 -0.000006942 0.000046642 10 1 0.000010259 0.000005741 -0.000000840 11 6 -0.000001309 -0.000002442 -0.000006245 12 1 0.000003946 0.000005082 0.000001190 13 1 -0.000002284 -0.000001827 0.000003007 14 1 -0.000000424 -0.000000612 -0.000000670 15 6 0.000015505 -0.000005171 0.000010128 16 1 -0.000012222 -0.000008800 0.000001863 17 1 0.000009534 -0.000009056 -0.000001812 18 1 -0.000003445 0.000009389 0.000003974 19 8 0.000047152 -0.000109299 -0.000119165 20 8 -0.000096342 0.000108281 0.000094358 21 8 -0.000452530 -0.000169579 -0.000026415 22 8 0.000404031 0.000081726 0.000053559 23 1 0.000034990 -0.000031390 0.000017335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452530 RMS 0.000085473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446307 RMS 0.000053445 Search for a saddle point. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19919 0.00131 0.00226 0.00239 0.00292 Eigenvalues --- 0.00563 0.00815 0.01321 0.02434 0.03055 Eigenvalues --- 0.03767 0.04308 0.04400 0.04471 0.04578 Eigenvalues --- 0.04690 0.05568 0.05661 0.06027 0.06795 Eigenvalues --- 0.07469 0.07922 0.09776 0.10670 0.11858 Eigenvalues --- 0.12077 0.12418 0.13333 0.14054 0.14153 Eigenvalues --- 0.14597 0.14677 0.15339 0.15875 0.17370 Eigenvalues --- 0.18175 0.19259 0.22105 0.22612 0.23004 Eigenvalues --- 0.24336 0.25962 0.26995 0.27829 0.29161 Eigenvalues --- 0.30912 0.31427 0.31941 0.32750 0.32904 Eigenvalues --- 0.33157 0.33252 0.33382 0.33501 0.33665 Eigenvalues --- 0.33727 0.33877 0.34308 0.39091 0.48294 Eigenvalues --- 0.48719 0.63453 1.19419 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93603 -0.15658 -0.09702 -0.08914 -0.07733 A18 D29 D34 D35 D44 1 0.06774 -0.06705 0.06426 -0.05629 0.05468 RFO step: Lambda0=1.293778265D-09 Lambda=-2.36003712D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00440766 RMS(Int)= 0.00001451 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 0.00000 0.00000 0.00003 0.00003 2.05722 R2 2.05914 0.00000 0.00000 0.00001 0.00001 2.05915 R3 2.05770 0.00000 0.00000 0.00001 0.00001 2.05771 R4 2.86901 0.00001 0.00000 0.00005 0.00005 2.86905 R5 2.95365 -0.00003 0.00000 -0.00009 -0.00009 2.95356 R6 2.87549 0.00002 0.00000 0.00013 0.00013 2.87562 R7 2.69873 -0.00002 0.00000 0.00001 0.00001 2.69873 R8 2.06909 0.00003 0.00000 0.00005 0.00005 2.06913 R9 2.85080 -0.00003 0.00000 -0.00007 -0.00007 2.85073 R10 2.68811 0.00012 0.00000 0.00054 0.00054 2.68865 R11 2.05567 0.00000 0.00000 0.00000 0.00000 2.05566 R12 2.83678 0.00000 0.00000 0.00001 0.00001 2.83679 R13 2.24282 -0.00002 0.00000 0.00022 0.00022 2.24305 R14 2.06740 -0.00001 0.00000 0.00000 0.00000 2.06740 R15 2.05743 0.00000 0.00000 -0.00001 -0.00001 2.05742 R16 2.06119 0.00000 0.00000 0.00001 0.00001 2.06120 R17 2.05327 0.00000 0.00000 0.00002 0.00002 2.05329 R18 2.05590 0.00000 0.00000 0.00002 0.00002 2.05593 R19 2.05863 0.00000 0.00000 -0.00001 -0.00001 2.05862 R20 2.62167 0.00018 0.00000 0.00055 0.00055 2.62222 R21 2.69398 -0.00045 0.00000 -0.00141 -0.00141 2.69257 R22 1.81930 0.00001 0.00000 -0.00004 -0.00004 1.81926 A1 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A2 1.89827 0.00000 0.00000 -0.00002 -0.00002 1.89825 A3 1.91522 0.00000 0.00000 -0.00003 -0.00003 1.91519 A4 1.89629 0.00000 0.00000 0.00005 0.00005 1.89634 A5 1.92941 0.00000 0.00000 -0.00011 -0.00011 1.92930 A6 1.92295 0.00000 0.00000 0.00012 0.00012 1.92307 A7 1.93031 0.00000 0.00000 -0.00002 -0.00002 1.93029 A8 1.94907 -0.00001 0.00000 0.00007 0.00007 1.94915 A9 1.82143 0.00003 0.00000 -0.00005 -0.00005 1.82139 A10 1.96484 0.00003 0.00000 0.00000 0.00000 1.96485 A11 1.83243 -0.00004 0.00000 0.00010 0.00010 1.83252 A12 1.95737 0.00000 0.00000 -0.00011 -0.00011 1.95726 A13 1.86892 0.00001 0.00000 0.00021 0.00021 1.86913 A14 1.97273 -0.00002 0.00000 0.00036 0.00036 1.97309 A15 1.83725 -0.00001 0.00000 -0.00008 -0.00008 1.83717 A16 1.91349 -0.00002 0.00000 0.00003 0.00003 1.91352 A17 1.90232 0.00000 0.00000 -0.00034 -0.00034 1.90198 A18 1.96485 0.00004 0.00000 -0.00019 -0.00019 1.96466 A19 1.96346 0.00001 0.00000 0.00005 0.00005 1.96350 A20 2.05761 -0.00001 0.00000 -0.00029 -0.00029 2.05732 A21 2.01259 0.00001 0.00000 0.00009 0.00009 2.01268 A22 1.91728 0.00000 0.00000 -0.00007 -0.00007 1.91721 A23 1.94642 0.00000 0.00000 0.00003 0.00003 1.94645 A24 1.93855 0.00000 0.00000 -0.00003 -0.00003 1.93851 A25 1.88639 0.00000 0.00000 0.00003 0.00003 1.88642 A26 1.88216 0.00000 0.00000 0.00000 0.00000 1.88216 A27 1.89109 0.00000 0.00000 0.00004 0.00004 1.89113 A28 1.95550 0.00000 0.00000 0.00019 0.00019 1.95569 A29 1.91654 0.00000 0.00000 0.00001 0.00001 1.91656 A30 1.90093 0.00000 0.00000 -0.00017 -0.00017 1.90076 A31 1.89501 0.00000 0.00000 -0.00012 -0.00012 1.89489 A32 1.89170 0.00000 0.00000 0.00006 0.00006 1.89176 A33 1.90342 0.00000 0.00000 0.00003 0.00003 1.90345 A34 1.91943 -0.00010 0.00000 -0.00031 -0.00031 1.91913 A35 1.75029 0.00005 0.00000 -0.00020 -0.00020 1.75009 A36 1.88331 -0.00005 0.00000 -0.00050 -0.00050 1.88281 A37 1.76913 -0.00007 0.00000 -0.00030 -0.00030 1.76882 D1 -1.02884 -0.00002 0.00000 0.00336 0.00336 -1.02547 D2 1.17391 0.00001 0.00000 0.00341 0.00341 1.17731 D3 -2.99101 0.00002 0.00000 0.00328 0.00328 -2.98772 D4 1.06849 -0.00002 0.00000 0.00327 0.00327 1.07176 D5 -3.01195 0.00001 0.00000 0.00332 0.00332 -3.00864 D6 -0.89368 0.00002 0.00000 0.00319 0.00319 -0.89049 D7 -3.11849 -0.00002 0.00000 0.00333 0.00333 -3.11515 D8 -0.91574 0.00001 0.00000 0.00338 0.00338 -0.91237 D9 1.20253 0.00002 0.00000 0.00326 0.00326 1.20578 D10 -0.71466 0.00001 0.00000 0.00282 0.00282 -0.71185 D11 -2.82366 0.00004 0.00000 0.00242 0.00242 -2.82124 D12 1.30820 0.00001 0.00000 0.00249 0.00249 1.31069 D13 -2.90857 0.00001 0.00000 0.00273 0.00273 -2.90584 D14 1.26562 0.00004 0.00000 0.00233 0.00233 1.26795 D15 -0.88571 0.00001 0.00000 0.00241 0.00241 -0.88330 D16 1.24046 0.00002 0.00000 0.00280 0.00280 1.24326 D17 -0.86853 0.00005 0.00000 0.00240 0.00240 -0.86613 D18 -3.01986 0.00002 0.00000 0.00248 0.00248 -3.01738 D19 -3.08430 0.00002 0.00000 0.00572 0.00572 -3.07858 D20 -0.97698 0.00001 0.00000 0.00570 0.00570 -0.97128 D21 1.10626 0.00001 0.00000 0.00564 0.00564 1.11190 D22 -0.90059 0.00002 0.00000 0.00575 0.00575 -0.89484 D23 1.20672 0.00002 0.00000 0.00573 0.00573 1.21246 D24 -2.99322 0.00002 0.00000 0.00567 0.00567 -2.98755 D25 1.16141 -0.00001 0.00000 0.00580 0.00580 1.16721 D26 -3.01446 -0.00002 0.00000 0.00579 0.00579 -3.00867 D27 -0.93122 -0.00001 0.00000 0.00572 0.00572 -0.92549 D28 -3.02744 0.00002 0.00000 0.00029 0.00029 -3.02715 D29 1.22432 0.00002 0.00000 0.00029 0.00029 1.22461 D30 -0.91468 0.00002 0.00000 0.00029 0.00029 -0.91439 D31 -1.56596 0.00000 0.00000 -0.00371 -0.00371 -1.56967 D32 2.30915 0.00000 0.00000 -0.00357 -0.00357 2.30558 D33 2.63375 0.00001 0.00000 -0.00423 -0.00423 2.62952 D34 0.22567 0.00001 0.00000 -0.00409 -0.00409 0.22158 D35 0.51305 0.00000 0.00000 -0.00369 -0.00369 0.50935 D36 -1.89503 0.00000 0.00000 -0.00355 -0.00355 -1.89858 D37 -3.03426 0.00000 0.00000 0.00047 0.00047 -3.03379 D38 -1.03446 0.00000 0.00000 0.00052 0.00052 -1.03395 D39 1.09258 0.00001 0.00000 0.00019 0.00019 1.09277 D40 1.16578 0.00000 0.00000 -0.00142 -0.00142 1.16436 D41 -3.02635 0.00000 0.00000 -0.00141 -0.00141 -3.02775 D42 -0.91499 0.00000 0.00000 -0.00136 -0.00136 -0.91634 D43 -1.22226 0.00000 0.00000 -0.00125 -0.00125 -1.22352 D44 0.86879 0.00000 0.00000 -0.00124 -0.00124 0.86755 D45 2.98015 0.00000 0.00000 -0.00119 -0.00119 2.97896 D46 -0.92253 0.00010 0.00000 -0.00058 -0.00058 -0.92311 D47 1.86309 0.00006 0.00000 0.01087 0.01087 1.87395 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.021548 0.001800 NO RMS Displacement 0.004408 0.001200 NO Predicted change in Energy=-1.179370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631189 -1.370674 -1.105941 2 1 0 1.180666 -2.343890 -0.918844 3 1 0 1.403953 -1.066401 -2.127277 4 1 0 2.711424 -1.458802 -1.000986 5 6 0 1.089624 -0.356051 -0.114836 6 6 0 -0.465394 -0.249887 -0.230935 7 1 0 -0.711284 -0.279830 -1.297487 8 6 0 -1.018571 1.012852 0.381588 9 1 0 0.106867 1.731289 0.438235 10 1 0 -1.268207 0.890665 1.433294 11 6 0 -2.003014 1.810574 -0.423404 12 1 0 -2.929636 1.242102 -0.546245 13 1 0 -2.246850 2.753122 0.063945 14 1 0 -1.610879 2.029268 -1.417445 15 6 0 1.550468 -0.655145 1.304238 16 1 0 1.115942 0.029794 2.027180 17 1 0 1.269931 -1.670362 1.576756 18 1 0 2.634800 -0.561164 1.350406 19 8 0 1.581967 0.898400 -0.587539 20 8 0 1.275969 1.900507 0.322204 21 8 0 -0.968672 -1.425323 0.393040 22 8 0 -2.378861 -1.457805 0.191780 23 1 0 -2.461167 -2.162810 -0.458612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088634 0.000000 3 H 1.089654 1.772610 0.000000 4 H 1.088895 1.770127 1.769743 0.000000 5 C 1.518236 2.146211 2.157155 2.152106 0.000000 6 C 2.533270 2.750923 2.785187 3.485202 1.562956 7 H 2.591102 2.825454 2.404470 3.632193 2.155862 8 C 3.862016 4.218469 4.060335 4.683316 2.562190 9 H 3.785527 4.427391 4.011403 4.362540 2.372485 10 H 4.468541 4.689549 4.862943 5.223330 3.083889 11 C 4.877872 5.257457 4.773636 5.766139 3.788653 12 H 5.285923 5.467426 5.158376 6.270824 4.346798 13 H 5.780442 6.220391 5.720015 6.592334 4.564096 14 H 4.708253 5.212085 4.379068 5.569774 3.831351 15 C 2.515445 2.816151 3.459176 2.703284 1.521712 16 H 3.470337 3.783864 4.306287 3.732462 2.176650 17 H 2.723450 2.586431 3.755342 2.960982 2.149746 18 H 2.774200 3.231426 3.723511 2.518069 2.139294 19 O 2.328059 3.283785 2.502583 2.646320 1.428109 20 O 3.586977 4.423142 3.849530 3.885399 2.306031 21 O 3.001534 2.680384 3.479967 3.935421 2.374418 22 O 4.215705 3.832605 4.454313 5.228164 3.652159 23 H 4.218281 3.675262 4.350370 5.248381 3.998835 6 7 8 9 10 6 C 0.000000 7 H 1.094939 0.000000 8 C 1.508542 2.141202 0.000000 9 H 2.168025 2.779695 1.336402 0.000000 10 H 2.171411 3.022811 1.087811 1.894101 0.000000 11 C 2.578143 2.608137 1.501167 2.280418 2.198522 12 H 2.897920 2.793157 2.136727 3.229374 2.608146 13 H 3.504083 3.662001 2.153626 2.593110 2.510299 14 H 2.813270 2.481047 2.149523 2.546172 3.088778 15 C 2.566066 3.467760 3.198977 2.920447 3.217314 16 H 2.770908 3.806315 2.868888 2.537334 2.603453 17 H 2.880425 3.757667 3.723614 3.770965 3.608543 18 H 3.494101 4.276303 4.094295 3.532399 4.165110 19 O 2.374324 2.674183 2.777607 1.980363 3.493897 20 O 2.821791 3.365478 2.460969 1.186969 2.954172 21 O 1.422773 2.058223 2.438713 3.335121 2.556492 22 O 2.301979 2.527123 2.826759 4.050914 2.879274 23 H 2.773846 2.703963 3.587736 4.750068 3.784993 11 12 13 14 15 11 C 0.000000 12 H 1.094020 0.000000 13 H 1.088742 1.766836 0.000000 14 H 1.090740 1.765712 1.767184 0.000000 15 C 4.657441 5.205302 5.251117 4.960619 0.000000 16 H 4.347922 4.945595 4.751755 4.826892 1.086554 17 H 5.179742 5.534071 5.850090 5.563413 1.087949 18 H 5.502806 6.149147 6.039038 5.691848 1.089376 19 O 3.702850 4.524865 4.303982 3.487388 2.448124 20 O 3.363889 4.344515 3.633717 3.372958 2.751562 21 O 3.493920 3.441336 4.381945 3.952782 2.787386 22 O 3.346941 2.852635 4.214934 3.916513 4.161905 23 H 3.999866 3.438105 4.948270 4.383590 4.633995 16 17 18 19 20 16 H 0.000000 17 H 1.765538 0.000000 18 H 1.764705 1.773251 0.000000 19 O 2.794353 3.373436 2.644696 0.000000 20 O 2.536162 3.784843 2.993902 1.387619 0.000000 21 O 3.022151 2.544125 3.827314 3.587057 4.013050 22 O 4.218447 3.908583 5.223330 4.674098 4.965183 23 H 4.876719 4.278589 5.639743 5.072924 5.575518 21 22 23 21 O 0.000000 22 O 1.424849 0.000000 23 H 1.869957 0.962712 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.640152 -1.357478 -1.109989 2 1 0 1.184340 -2.331418 -0.940275 3 1 0 1.426058 -1.039907 -2.130116 4 1 0 2.718776 -1.450486 -0.993323 5 6 0 1.090061 -0.353329 -0.112931 6 6 0 -0.463120 -0.240571 -0.246148 7 1 0 -0.696393 -0.256570 -1.315829 8 6 0 -1.019527 1.016371 0.375310 9 1 0 0.107437 1.730307 0.454165 10 1 0 -1.282051 0.882084 1.422392 11 6 0 -1.991777 1.827209 -0.431396 12 1 0 -2.918675 1.263377 -0.572227 13 1 0 -2.238396 2.764495 0.064622 14 1 0 -1.587145 2.056810 -1.417941 15 6 0 1.533028 -0.671393 1.307711 16 1 0 1.092110 0.006042 2.033847 17 1 0 1.246039 -1.688947 1.564331 18 1 0 2.617027 -0.581597 1.367894 19 8 0 1.591984 0.905196 -0.564241 20 8 0 1.278369 1.897047 0.354108 21 8 0 -0.977526 -1.421914 0.357259 22 8 0 -2.385316 -1.447223 0.138899 23 1 0 -2.462118 -2.143895 -0.521075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5799364 1.1743029 0.8310068 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2819004491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.2662369797 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000494 0.000066 0.000149 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 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) = -537.137758431 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000001457 -0.000002952 0.000001566 2 1 0.000000484 0.000002470 -0.000000744 3 1 -0.000001496 -0.000000778 0.000002314 4 1 -0.000001987 0.000000396 0.000000187 5 6 0.000005139 0.000011753 -0.000011085 6 6 -0.000005418 -0.000046108 0.000001171 7 1 -0.000002135 -0.000000087 0.000004377 8 6 0.000017091 0.000008282 0.000022705 9 1 -0.000008350 0.000000686 -0.000008361 10 1 -0.000009141 -0.000005142 -0.000004012 11 6 0.000001669 0.000000147 0.000002652 12 1 -0.000001824 0.000006111 -0.000003874 13 1 0.000001135 -0.000001756 0.000000021 14 1 -0.000002097 -0.000003348 0.000002478 15 6 -0.000001621 0.000000659 -0.000000622 16 1 0.000000501 -0.000000552 -0.000001167 17 1 -0.000002138 0.000002439 -0.000000688 18 1 -0.000000674 -0.000002914 -0.000001103 19 8 -0.000013100 0.000032090 0.000038485 20 8 0.000018834 -0.000033590 -0.000030696 21 8 0.000085079 0.000041047 0.000000656 22 8 -0.000074035 -0.000027293 -0.000017429 23 1 -0.000004460 0.000018441 0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085079 RMS 0.000018917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079235 RMS 0.000011150 Search for a saddle point. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19904 0.00105 0.00225 0.00239 0.00291 Eigenvalues --- 0.00617 0.00819 0.01330 0.02437 0.03055 Eigenvalues --- 0.03769 0.04308 0.04400 0.04471 0.04578 Eigenvalues --- 0.04690 0.05568 0.05661 0.06027 0.06795 Eigenvalues --- 0.07469 0.07923 0.09776 0.10670 0.11857 Eigenvalues --- 0.12077 0.12418 0.13333 0.14056 0.14154 Eigenvalues --- 0.14597 0.14677 0.15339 0.15873 0.17364 Eigenvalues --- 0.18175 0.19260 0.22113 0.22641 0.23003 Eigenvalues --- 0.24336 0.25977 0.26990 0.27829 0.29167 Eigenvalues --- 0.30923 0.31458 0.31939 0.32765 0.32905 Eigenvalues --- 0.33158 0.33252 0.33382 0.33501 0.33666 Eigenvalues --- 0.33731 0.33880 0.34307 0.39092 0.48313 Eigenvalues --- 0.48736 0.63454 1.19485 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93619 -0.15569 -0.09679 -0.08916 -0.07732 A18 D29 D34 D35 D44 1 0.06769 -0.06684 0.06391 -0.05668 0.05477 RFO step: Lambda0=1.453934390D-09 Lambda=-9.21020107D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040023 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00000 0.00000 -0.00001 -0.00001 2.05721 R2 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R3 2.05771 0.00000 0.00000 -0.00001 -0.00001 2.05771 R4 2.86905 0.00000 0.00000 -0.00002 -0.00002 2.86903 R5 2.95356 -0.00001 0.00000 0.00003 0.00003 2.95359 R6 2.87562 0.00000 0.00000 -0.00001 -0.00001 2.87561 R7 2.69873 0.00000 0.00000 -0.00003 -0.00003 2.69870 R8 2.06913 0.00000 0.00000 0.00000 0.00000 2.06914 R9 2.85073 0.00001 0.00000 0.00004 0.00004 2.85077 R10 2.68865 -0.00003 0.00000 -0.00015 -0.00015 2.68850 R11 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05565 R12 2.83679 0.00000 0.00000 0.00001 0.00001 2.83680 R13 2.24305 0.00001 0.00000 -0.00014 -0.00014 2.24291 R14 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 R15 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R16 2.06120 0.00000 0.00000 -0.00001 -0.00001 2.06119 R17 2.05329 0.00000 0.00000 0.00000 0.00000 2.05329 R18 2.05593 0.00000 0.00000 -0.00001 -0.00001 2.05592 R19 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R20 2.62222 -0.00005 0.00000 -0.00015 -0.00015 2.62207 R21 2.69257 0.00008 0.00000 0.00026 0.00026 2.69283 R22 1.81926 -0.00002 0.00000 -0.00001 -0.00001 1.81925 A1 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A2 1.89825 0.00000 0.00000 0.00000 0.00000 1.89825 A3 1.91519 0.00000 0.00000 -0.00001 -0.00001 1.91518 A4 1.89634 0.00000 0.00000 0.00001 0.00001 1.89635 A5 1.92930 0.00000 0.00000 0.00001 0.00001 1.92930 A6 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A7 1.93029 0.00000 0.00000 -0.00001 -0.00001 1.93027 A8 1.94915 0.00000 0.00000 0.00000 0.00000 1.94914 A9 1.82139 0.00000 0.00000 0.00006 0.00006 1.82145 A10 1.96485 -0.00001 0.00000 -0.00006 -0.00006 1.96478 A11 1.83252 0.00000 0.00000 0.00002 0.00002 1.83254 A12 1.95726 0.00000 0.00000 0.00000 0.00000 1.95727 A13 1.86913 0.00000 0.00000 -0.00002 -0.00002 1.86911 A14 1.97309 -0.00001 0.00000 -0.00006 -0.00006 1.97303 A15 1.83717 0.00001 0.00000 0.00002 0.00002 1.83720 A16 1.91352 0.00001 0.00000 -0.00002 -0.00002 1.91350 A17 1.90198 0.00000 0.00000 0.00003 0.00003 1.90201 A18 1.96466 0.00000 0.00000 0.00004 0.00004 1.96470 A19 1.96350 0.00000 0.00000 0.00001 0.00001 1.96351 A20 2.05732 0.00000 0.00000 -0.00002 -0.00002 2.05730 A21 2.01268 0.00000 0.00000 -0.00001 -0.00001 2.01266 A22 1.91721 0.00001 0.00000 0.00008 0.00008 1.91730 A23 1.94645 0.00000 0.00000 0.00000 0.00000 1.94645 A24 1.93851 0.00000 0.00000 -0.00002 -0.00002 1.93849 A25 1.88642 0.00000 0.00000 -0.00004 -0.00004 1.88639 A26 1.88216 -0.00001 0.00000 -0.00003 -0.00003 1.88213 A27 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A28 1.95569 0.00000 0.00000 -0.00002 -0.00002 1.95567 A29 1.91656 0.00000 0.00000 -0.00001 -0.00001 1.91655 A30 1.90076 0.00000 0.00000 0.00002 0.00002 1.90078 A31 1.89489 0.00000 0.00000 0.00000 0.00000 1.89489 A32 1.89176 0.00000 0.00000 0.00001 0.00001 1.89177 A33 1.90345 0.00000 0.00000 0.00000 0.00000 1.90345 A34 1.91913 0.00001 0.00000 0.00003 0.00003 1.91916 A35 1.75009 -0.00001 0.00000 0.00002 0.00002 1.75011 A36 1.88281 0.00001 0.00000 0.00008 0.00008 1.88289 A37 1.76882 0.00001 0.00000 0.00006 0.00006 1.76889 D1 -1.02547 0.00000 0.00000 -0.00002 -0.00002 -1.02550 D2 1.17731 0.00000 0.00000 -0.00011 -0.00011 1.17720 D3 -2.98772 0.00000 0.00000 -0.00007 -0.00007 -2.98779 D4 1.07176 0.00000 0.00000 -0.00003 -0.00003 1.07173 D5 -3.00864 0.00000 0.00000 -0.00012 -0.00012 -3.00876 D6 -0.89049 0.00000 0.00000 -0.00008 -0.00008 -0.89057 D7 -3.11515 0.00000 0.00000 -0.00001 -0.00001 -3.11517 D8 -0.91237 0.00000 0.00000 -0.00011 -0.00011 -0.91247 D9 1.20578 0.00000 0.00000 -0.00007 -0.00007 1.20572 D10 -0.71185 0.00000 0.00000 -0.00016 -0.00016 -0.71201 D11 -2.82124 -0.00001 0.00000 -0.00009 -0.00009 -2.82133 D12 1.31069 0.00000 0.00000 -0.00012 -0.00012 1.31057 D13 -2.90584 0.00000 0.00000 -0.00010 -0.00010 -2.90594 D14 1.26795 -0.00001 0.00000 -0.00003 -0.00003 1.26793 D15 -0.88330 0.00000 0.00000 -0.00006 -0.00006 -0.88335 D16 1.24326 0.00000 0.00000 -0.00008 -0.00008 1.24318 D17 -0.86613 -0.00001 0.00000 -0.00001 -0.00001 -0.86614 D18 -3.01738 0.00000 0.00000 -0.00004 -0.00004 -3.01742 D19 -3.07858 0.00000 0.00000 -0.00026 -0.00026 -3.07884 D20 -0.97128 0.00000 0.00000 -0.00028 -0.00028 -0.97156 D21 1.11190 0.00000 0.00000 -0.00027 -0.00027 1.11163 D22 -0.89484 0.00000 0.00000 -0.00032 -0.00032 -0.89517 D23 1.21246 0.00000 0.00000 -0.00035 -0.00035 1.21211 D24 -2.98755 0.00000 0.00000 -0.00034 -0.00034 -2.98789 D25 1.16721 0.00000 0.00000 -0.00034 -0.00034 1.16688 D26 -3.00867 0.00000 0.00000 -0.00036 -0.00036 -3.00904 D27 -0.92549 0.00000 0.00000 -0.00035 -0.00035 -0.92584 D28 -3.02715 -0.00001 0.00000 0.00007 0.00007 -3.02709 D29 1.22461 -0.00001 0.00000 0.00004 0.00004 1.22466 D30 -0.91439 -0.00001 0.00000 0.00010 0.00010 -0.91429 D31 -1.56967 -0.00001 0.00000 -0.00033 -0.00033 -1.57000 D32 2.30558 0.00000 0.00000 -0.00030 -0.00030 2.30529 D33 2.62952 -0.00001 0.00000 -0.00026 -0.00026 2.62926 D34 0.22158 0.00000 0.00000 -0.00022 -0.00022 0.22136 D35 0.50935 0.00000 0.00000 -0.00031 -0.00031 0.50904 D36 -1.89858 0.00000 0.00000 -0.00028 -0.00028 -1.89886 D37 -3.03379 -0.00001 0.00000 -0.00002 -0.00002 -3.03381 D38 -1.03395 0.00000 0.00000 -0.00001 -0.00001 -1.03396 D39 1.09277 0.00001 0.00000 0.00001 0.00001 1.09278 D40 1.16436 0.00000 0.00000 0.00038 0.00038 1.16474 D41 -3.02775 0.00000 0.00000 0.00039 0.00039 -3.02736 D42 -0.91634 0.00000 0.00000 0.00038 0.00038 -0.91596 D43 -1.22352 0.00000 0.00000 0.00041 0.00041 -1.22311 D44 0.86755 0.00000 0.00000 0.00042 0.00042 0.86797 D45 2.97896 0.00000 0.00000 0.00041 0.00041 2.97937 D46 -0.92311 -0.00002 0.00000 0.00002 0.00002 -0.92310 D47 1.87395 -0.00002 0.00000 -0.00240 -0.00240 1.87155 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002487 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-4.532404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631168 -1.370721 -1.105881 2 1 0 1.180781 -2.343958 -0.918590 3 1 0 1.403762 -1.066618 -2.127227 4 1 0 2.711424 -1.458707 -1.001045 5 6 0 1.089610 -0.356040 -0.114847 6 6 0 -0.465449 -0.250069 -0.230798 7 1 0 -0.711414 -0.280009 -1.297335 8 6 0 -1.018646 1.012667 0.381763 9 1 0 0.106845 1.731225 0.438248 10 1 0 -1.268450 0.890409 1.433414 11 6 0 -2.002954 1.810485 -0.423309 12 1 0 -2.929763 1.242287 -0.546027 13 1 0 -2.246513 2.753187 0.063875 14 1 0 -1.610820 2.028888 -1.417410 15 6 0 1.550543 -0.654987 1.304226 16 1 0 1.116215 0.030164 2.027083 17 1 0 1.269813 -1.670094 1.576940 18 1 0 2.634897 -0.561228 1.350282 19 8 0 1.581776 0.898425 -0.587647 20 8 0 1.275844 1.900505 0.322028 21 8 0 -0.968523 -1.425486 0.393191 22 8 0 -2.378870 -1.458201 0.192111 23 1 0 -2.461012 -2.161694 -0.459928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088630 0.000000 3 H 1.089651 1.772603 0.000000 4 H 1.088892 1.770122 1.769745 0.000000 5 C 1.518226 2.146190 2.157148 2.152093 0.000000 6 C 2.533265 2.750909 2.785165 3.485198 1.562972 7 H 2.591138 2.825550 2.404464 3.632208 2.155863 8 C 3.862012 4.218451 4.060360 4.683297 2.562172 9 H 3.785494 4.427354 4.011432 4.362461 2.372428 10 H 4.468613 4.689540 4.863007 5.223441 3.084022 11 C 4.877788 5.257459 4.773550 5.766000 3.788527 12 H 5.286145 5.467772 5.158554 6.270997 4.346944 13 H 5.780255 6.220327 5.719821 6.592059 4.563874 14 H 4.707959 5.211875 4.378779 5.569423 3.831041 15 C 2.515430 2.816071 3.459169 2.703310 1.521709 16 H 3.470320 3.783862 4.306264 3.732424 2.176632 17 H 2.723551 2.586443 3.755393 2.961238 2.149734 18 H 2.774074 3.231154 3.723463 2.517948 2.139303 19 O 2.328095 3.283803 2.502676 2.646332 1.428092 20 O 3.586934 4.423080 3.849549 3.885321 2.305979 21 O 3.001434 2.680274 3.479804 3.935353 2.374391 22 O 4.215784 3.832667 4.454321 5.228261 3.652306 23 H 4.217680 3.675085 4.349202 5.247960 3.998297 6 7 8 9 10 6 C 0.000000 7 H 1.094940 0.000000 8 C 1.508563 2.141208 0.000000 9 H 2.168103 2.779723 1.336505 0.000000 10 H 2.171429 3.022772 1.087804 1.894403 0.000000 11 C 2.578152 2.608096 1.501172 2.280310 2.198513 12 H 2.898161 2.793371 2.136794 3.229372 2.608057 13 H 3.504079 3.661925 2.153629 2.592846 2.510415 14 H 2.813107 2.480797 2.149511 2.546064 3.088777 15 C 2.566025 3.467734 3.198866 2.920307 3.217400 16 H 2.770961 3.806336 2.868802 2.537092 2.603670 17 H 2.880195 3.757533 3.723265 3.770688 3.608262 18 H 3.494107 4.276302 4.094332 3.532450 4.165367 19 O 2.374344 2.674151 2.777589 1.980262 3.494072 20 O 2.821824 3.365438 2.460998 1.186897 2.954473 21 O 1.422692 2.058179 2.438696 3.335157 2.556441 22 O 2.302089 2.527250 2.826901 4.051148 2.879207 23 H 2.772919 2.702421 3.586841 4.749255 3.784478 11 12 13 14 15 11 C 0.000000 12 H 1.094021 0.000000 13 H 1.088740 1.766814 0.000000 14 H 1.090736 1.765690 1.767178 0.000000 15 C 4.657282 5.205404 5.250881 4.960313 0.000000 16 H 4.347780 4.945713 4.751524 4.826609 1.086552 17 H 5.179425 5.534021 5.849729 5.562971 1.087945 18 H 5.502756 6.149317 6.038903 5.691655 1.089374 19 O 3.702587 4.524816 4.303535 3.486994 2.448111 20 O 3.363652 4.344411 3.633278 3.372678 2.751493 21 O 3.494028 3.441745 4.382125 3.952660 2.787355 22 O 3.347292 2.853238 4.215418 3.916663 4.161999 23 H 3.998670 3.437183 4.947366 4.381846 4.634110 16 17 18 19 20 16 H 0.000000 17 H 1.765531 0.000000 18 H 1.764710 1.773249 0.000000 19 O 2.794179 3.373432 2.644848 0.000000 20 O 2.535917 3.784709 2.994072 1.387540 0.000000 21 O 3.022359 2.543864 3.827219 3.587008 4.013037 22 O 4.218765 3.908393 5.223388 4.674230 4.965352 23 H 4.877091 4.278966 5.639737 5.071959 5.574676 21 22 23 21 O 0.000000 22 O 1.424985 0.000000 23 H 1.870117 0.962706 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.640043 -1.357617 -1.109933 2 1 0 1.184238 -2.331531 -0.940084 3 1 0 1.425873 -1.040153 -2.130074 4 1 0 2.718672 -1.450617 -0.993330 5 6 0 1.090028 -0.353379 -0.112939 6 6 0 -0.463175 -0.240622 -0.246091 7 1 0 -0.696467 -0.256551 -1.315771 8 6 0 -1.019484 1.016362 0.375419 9 1 0 0.107617 1.730281 0.454202 10 1 0 -1.282248 0.881999 1.422424 11 6 0 -1.991455 1.827443 -0.431388 12 1 0 -2.918602 1.264003 -0.572165 13 1 0 -2.237707 2.764897 0.064492 14 1 0 -1.586742 2.056741 -1.417965 15 6 0 1.532969 -0.671402 1.307717 16 1 0 1.092294 0.006273 2.033774 17 1 0 1.245647 -1.688822 1.564479 18 1 0 2.616999 -0.581960 1.367848 19 8 0 1.591952 0.905118 -0.564275 20 8 0 1.278476 1.896948 0.354024 21 8 0 -0.977554 -1.421906 0.357262 22 8 0 -2.385496 -1.447271 0.139000 23 1 0 -2.462157 -2.142378 -0.522629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5799083 1.1743286 0.8310129 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2839252836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.2682611176 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000038 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 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) = -537.137758478 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000000148 0.000000066 -0.000000412 2 1 -0.000000035 -0.000000117 -0.000000519 3 1 -0.000000672 0.000000188 -0.000000419 4 1 -0.000000208 0.000000173 -0.000000887 5 6 -0.000000044 -0.000001073 0.000000261 6 6 0.000000397 0.000004896 -0.000002403 7 1 0.000000350 0.000001223 -0.000000317 8 6 0.000001994 0.000001862 -0.000001605 9 1 -0.000000273 -0.000001692 0.000002472 10 1 0.000001329 0.000000329 0.000000413 11 6 -0.000000692 -0.000000135 0.000001041 12 1 0.000000375 0.000000528 0.000000395 13 1 0.000000715 0.000000192 0.000000964 14 1 0.000000211 0.000000486 0.000000624 15 6 -0.000000432 -0.000000498 -0.000000068 16 1 0.000000756 -0.000000485 -0.000000031 17 1 -0.000000860 -0.000000450 -0.000000380 18 1 0.000000050 -0.000001528 -0.000000520 19 8 0.000001932 -0.000006094 -0.000005426 20 8 -0.000003070 0.000005768 0.000005782 21 8 -0.000018637 -0.000005858 -0.000000923 22 8 0.000015921 0.000002123 0.000002535 23 1 0.000000746 0.000000096 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018637 RMS 0.000003529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017517 RMS 0.000002382 Search for a saddle point. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19895 0.00068 0.00223 0.00238 0.00285 Eigenvalues --- 0.00557 0.00820 0.01328 0.02440 0.03055 Eigenvalues --- 0.03770 0.04308 0.04400 0.04471 0.04579 Eigenvalues --- 0.04691 0.05568 0.05660 0.06027 0.06795 Eigenvalues --- 0.07470 0.07924 0.09776 0.10670 0.11857 Eigenvalues --- 0.12077 0.12418 0.13333 0.14060 0.14155 Eigenvalues --- 0.14597 0.14677 0.15339 0.15877 0.17405 Eigenvalues --- 0.18175 0.19260 0.22119 0.22665 0.23007 Eigenvalues --- 0.24340 0.25987 0.27013 0.27833 0.29192 Eigenvalues --- 0.30935 0.31481 0.31939 0.32780 0.32907 Eigenvalues --- 0.33158 0.33252 0.33382 0.33501 0.33668 Eigenvalues --- 0.33733 0.33882 0.34307 0.39116 0.48340 Eigenvalues --- 0.48747 0.63454 1.19533 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93617 -0.15557 -0.09677 -0.08902 -0.07727 A18 D29 D34 D35 D44 1 0.06773 -0.06664 0.06353 -0.05736 0.05566 RFO step: Lambda0=2.702180146D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049066 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R4 2.86903 0.00000 0.00000 0.00000 0.00000 2.86903 R5 2.95359 0.00000 0.00000 -0.00002 -0.00002 2.95357 R6 2.87561 0.00000 0.00000 -0.00001 -0.00001 2.87560 R7 2.69870 0.00000 0.00000 0.00001 0.00001 2.69871 R8 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R9 2.85077 0.00000 0.00000 -0.00002 -0.00002 2.85076 R10 2.68850 0.00001 0.00000 0.00006 0.00006 2.68856 R11 2.05565 0.00000 0.00000 0.00000 0.00000 2.05566 R12 2.83680 0.00000 0.00000 -0.00001 -0.00001 2.83680 R13 2.24291 0.00000 0.00000 -0.00001 -0.00001 2.24290 R14 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 R15 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R16 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R17 2.05329 0.00000 0.00000 0.00000 0.00000 2.05328 R18 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R19 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R20 2.62207 0.00001 0.00000 0.00007 0.00007 2.62214 R21 2.69283 -0.00002 0.00000 -0.00016 -0.00016 2.69267 R22 1.81925 0.00000 0.00000 0.00000 0.00000 1.81925 A1 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A2 1.89825 0.00000 0.00000 0.00000 0.00000 1.89826 A3 1.91518 0.00000 0.00000 0.00000 0.00000 1.91518 A4 1.89635 0.00000 0.00000 -0.00001 -0.00001 1.89634 A5 1.92930 0.00000 0.00000 0.00002 0.00002 1.92932 A6 1.92307 0.00000 0.00000 -0.00002 -0.00002 1.92305 A7 1.93027 0.00000 0.00000 0.00001 0.00001 1.93028 A8 1.94914 0.00000 0.00000 -0.00001 -0.00001 1.94913 A9 1.82145 0.00000 0.00000 -0.00001 -0.00001 1.82144 A10 1.96478 0.00000 0.00000 0.00001 0.00001 1.96479 A11 1.83254 0.00000 0.00000 -0.00002 -0.00002 1.83253 A12 1.95727 0.00000 0.00000 0.00002 0.00002 1.95729 A13 1.86911 0.00000 0.00000 -0.00001 -0.00001 1.86910 A14 1.97303 0.00000 0.00000 -0.00001 -0.00001 1.97302 A15 1.83720 0.00000 0.00000 0.00002 0.00002 1.83721 A16 1.91350 0.00000 0.00000 -0.00001 -0.00001 1.91349 A17 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A18 1.96470 0.00000 0.00000 0.00001 0.00001 1.96471 A19 1.96351 0.00000 0.00000 -0.00001 -0.00001 1.96350 A20 2.05730 0.00000 0.00000 0.00003 0.00003 2.05733 A21 2.01266 0.00000 0.00000 -0.00001 -0.00001 2.01265 A22 1.91730 0.00000 0.00000 -0.00001 -0.00001 1.91729 A23 1.94645 0.00000 0.00000 0.00000 0.00000 1.94645 A24 1.93849 0.00000 0.00000 0.00000 0.00000 1.93850 A25 1.88639 0.00000 0.00000 0.00000 0.00000 1.88639 A26 1.88213 0.00000 0.00000 0.00000 0.00000 1.88213 A27 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A28 1.95567 0.00000 0.00000 -0.00003 -0.00003 1.95564 A29 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A30 1.90078 0.00000 0.00000 0.00003 0.00003 1.90081 A31 1.89489 0.00000 0.00000 0.00001 0.00001 1.89490 A32 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A33 1.90345 0.00000 0.00000 0.00000 0.00000 1.90345 A34 1.91916 -0.00001 0.00000 0.00002 0.00002 1.91918 A35 1.75011 0.00000 0.00000 0.00002 0.00002 1.75013 A36 1.88289 0.00000 0.00000 0.00004 0.00004 1.88293 A37 1.76889 0.00000 0.00000 0.00005 0.00005 1.76893 D1 -1.02550 0.00000 0.00000 -0.00052 -0.00052 -1.02601 D2 1.17720 0.00000 0.00000 -0.00051 -0.00051 1.17669 D3 -2.98779 0.00000 0.00000 -0.00050 -0.00050 -2.98829 D4 1.07173 0.00000 0.00000 -0.00050 -0.00050 1.07122 D5 -3.00876 0.00000 0.00000 -0.00050 -0.00050 -3.00926 D6 -0.89057 0.00000 0.00000 -0.00048 -0.00048 -0.89105 D7 -3.11517 0.00000 0.00000 -0.00051 -0.00051 -3.11568 D8 -0.91247 0.00000 0.00000 -0.00050 -0.00050 -0.91298 D9 1.20572 0.00000 0.00000 -0.00049 -0.00049 1.20523 D10 -0.71201 0.00000 0.00000 -0.00024 -0.00024 -0.71224 D11 -2.82133 0.00000 0.00000 -0.00022 -0.00022 -2.82154 D12 1.31057 0.00000 0.00000 -0.00023 -0.00023 1.31034 D13 -2.90594 0.00000 0.00000 -0.00023 -0.00023 -2.90617 D14 1.26793 0.00000 0.00000 -0.00021 -0.00021 1.26772 D15 -0.88335 0.00000 0.00000 -0.00023 -0.00023 -0.88358 D16 1.24318 0.00000 0.00000 -0.00025 -0.00025 1.24293 D17 -0.86614 0.00000 0.00000 -0.00023 -0.00023 -0.86638 D18 -3.01742 0.00000 0.00000 -0.00025 -0.00025 -3.01767 D19 -3.07884 0.00000 0.00000 -0.00087 -0.00087 -3.07971 D20 -0.97156 0.00000 0.00000 -0.00088 -0.00088 -0.97244 D21 1.11163 0.00000 0.00000 -0.00087 -0.00087 1.11077 D22 -0.89517 0.00000 0.00000 -0.00087 -0.00087 -0.89604 D23 1.21211 0.00000 0.00000 -0.00087 -0.00087 1.21124 D24 -2.98789 0.00000 0.00000 -0.00086 -0.00086 -2.98874 D25 1.16688 0.00000 0.00000 -0.00087 -0.00087 1.16601 D26 -3.00904 0.00000 0.00000 -0.00087 -0.00087 -3.00990 D27 -0.92584 0.00000 0.00000 -0.00086 -0.00086 -0.92670 D28 -3.02709 0.00000 0.00000 -0.00007 -0.00007 -3.02716 D29 1.22466 0.00000 0.00000 -0.00007 -0.00007 1.22459 D30 -0.91429 0.00000 0.00000 -0.00008 -0.00008 -0.91437 D31 -1.57000 0.00000 0.00000 0.00042 0.00042 -1.56958 D32 2.30529 0.00000 0.00000 0.00042 0.00042 2.30570 D33 2.62926 0.00000 0.00000 0.00044 0.00044 2.62970 D34 0.22136 0.00000 0.00000 0.00044 0.00044 0.22180 D35 0.50904 0.00000 0.00000 0.00044 0.00044 0.50948 D36 -1.89886 0.00000 0.00000 0.00044 0.00044 -1.89842 D37 -3.03381 0.00000 0.00000 0.00001 0.00001 -3.03380 D38 -1.03396 0.00000 0.00000 0.00002 0.00002 -1.03395 D39 1.09278 0.00000 0.00000 0.00001 0.00001 1.09279 D40 1.16474 0.00000 0.00000 0.00033 0.00033 1.16507 D41 -3.02736 0.00000 0.00000 0.00032 0.00032 -3.02704 D42 -0.91596 0.00000 0.00000 0.00033 0.00033 -0.91564 D43 -1.22311 0.00000 0.00000 0.00033 0.00033 -1.22278 D44 0.86797 0.00000 0.00000 0.00032 0.00032 0.86830 D45 2.97937 0.00000 0.00000 0.00032 0.00032 2.97969 D46 -0.92310 0.00001 0.00000 0.00016 0.00016 -0.92293 D47 1.87155 0.00000 0.00000 -0.00060 -0.00060 1.87095 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-4.915545D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631258 -1.370840 -1.105731 2 1 0 1.181210 -2.344159 -0.918062 3 1 0 1.403515 -1.067092 -2.127107 4 1 0 2.711566 -1.458469 -1.001138 5 6 0 1.089664 -0.356048 -0.114828 6 6 0 -0.465371 -0.250013 -0.230907 7 1 0 -0.711232 -0.279787 -1.297472 8 6 0 -1.018565 1.012660 0.381768 9 1 0 0.106897 1.731271 0.438044 10 1 0 -1.268073 0.890383 1.433489 11 6 0 -2.003187 1.810360 -0.423031 12 1 0 -2.930082 1.242186 -0.545203 13 1 0 -2.246472 2.753180 0.064061 14 1 0 -1.611492 2.028527 -1.417355 15 6 0 1.550485 -0.654901 1.304297 16 1 0 1.116800 0.030886 2.026936 17 1 0 1.268912 -1.669673 1.577388 18 1 0 2.634923 -0.562053 1.350241 19 8 0 1.581910 0.898355 -0.587723 20 8 0 1.275878 1.900606 0.321788 21 8 0 -0.968572 -1.425525 0.392875 22 8 0 -2.378816 -1.458203 0.191673 23 1 0 -2.460894 -2.161222 -0.460886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 H 1.089651 1.772600 0.000000 4 H 1.088891 1.770124 1.769741 0.000000 5 C 1.518228 2.146195 2.157164 2.152079 0.000000 6 C 2.533263 2.751156 2.784946 3.485190 1.562963 7 H 2.591220 2.826114 2.404225 3.632169 2.155850 8 C 3.862031 4.218625 4.060331 4.683245 2.562147 9 H 3.785500 4.427449 4.011490 4.362338 2.372425 10 H 4.468432 4.689461 4.862811 5.223222 3.083796 11 C 4.878043 5.257896 4.773806 5.766138 3.788673 12 H 5.286579 5.468420 5.158997 6.271332 4.347176 13 H 5.780376 6.220646 5.719974 6.592024 4.563892 14 H 4.708315 5.212375 4.379140 5.569669 3.831321 15 C 2.515418 2.815819 3.459196 2.703491 1.521704 16 H 3.470318 3.783913 4.306255 3.732384 2.176604 17 H 2.723917 2.586484 3.755597 2.962205 2.149729 18 H 2.773676 3.230230 3.723356 2.517622 2.139320 19 O 2.328092 3.283837 2.502900 2.646064 1.428098 20 O 3.586985 4.423146 3.849755 3.885193 2.306035 21 O 3.001321 2.680300 3.479308 3.935451 2.374422 22 O 4.215635 3.832781 4.453733 5.228268 3.652265 23 H 4.217373 3.675241 4.348226 5.247864 3.998109 6 7 8 9 10 6 C 0.000000 7 H 1.094940 0.000000 8 C 1.508555 2.141196 0.000000 9 H 2.168058 2.779515 1.336500 0.000000 10 H 2.171416 3.022832 1.087806 1.894346 0.000000 11 C 2.578164 2.608162 1.501170 2.280386 2.198503 12 H 2.898317 2.793851 2.136786 3.229430 2.607923 13 H 3.504069 3.661915 2.153626 2.592780 2.510500 14 H 2.813005 2.480555 2.149510 2.546316 3.088789 15 C 2.566021 3.467748 3.198724 2.920301 3.216965 16 H 2.771286 3.806561 2.868839 2.536887 2.603562 17 H 2.879774 3.757336 3.722494 3.770252 3.607060 18 H 3.494169 4.276308 4.094586 3.533038 4.165319 19 O 2.374327 2.673998 2.777670 1.980306 3.493962 20 O 2.821805 3.365223 2.460998 1.186889 2.954339 21 O 1.422723 2.058206 2.438722 3.335271 2.556561 22 O 2.302079 2.527262 2.826938 4.051198 2.879533 23 H 2.772674 2.702034 3.586628 4.749013 3.784676 11 12 13 14 15 11 C 0.000000 12 H 1.094020 0.000000 13 H 1.088741 1.766813 0.000000 14 H 1.090735 1.765690 1.767178 0.000000 15 C 4.657227 5.205293 5.250723 4.960471 0.000000 16 H 4.347780 4.945746 4.751354 4.826726 1.086551 17 H 5.178700 5.533160 5.848907 5.562543 1.087945 18 H 5.503172 6.149574 6.039292 5.692339 1.089375 19 O 3.702945 4.525274 4.303686 3.487605 2.448129 20 O 3.363803 4.344570 3.633215 3.373112 2.751609 21 O 3.493863 3.441540 4.382091 3.952310 2.787507 22 O 3.347007 2.852890 4.215394 3.915998 4.162046 23 H 3.998048 3.436631 4.947008 4.380674 4.634224 16 17 18 19 20 16 H 0.000000 17 H 1.765539 0.000000 18 H 1.764707 1.773247 0.000000 19 O 2.793792 3.373491 2.645248 0.000000 20 O 2.535486 3.784636 2.994898 1.387579 0.000000 21 O 3.023253 2.543425 3.827180 3.587053 4.013198 22 O 4.219585 3.907792 5.223307 4.674203 4.965412 23 H 4.877959 4.278742 5.639581 5.071624 5.574450 21 22 23 21 O 0.000000 22 O 1.424899 0.000000 23 H 1.870076 0.962708 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.640127 -1.357791 -1.109627 2 1 0 1.184708 -2.331793 -0.939258 3 1 0 1.425555 -1.040814 -2.129836 4 1 0 2.718821 -1.450366 -0.993300 5 6 0 1.090076 -0.353344 -0.112859 6 6 0 -0.463112 -0.240609 -0.246080 7 1 0 -0.696348 -0.256514 -1.315773 8 6 0 -1.019449 1.016359 0.375415 9 1 0 0.107596 1.730397 0.453850 10 1 0 -1.281864 0.882093 1.422522 11 6 0 -1.991814 1.827177 -0.431178 12 1 0 -2.919032 1.263695 -0.571298 13 1 0 -2.237811 2.764799 0.064512 14 1 0 -1.587594 2.056142 -1.418033 15 6 0 1.532986 -0.671078 1.307866 16 1 0 1.092960 0.007301 2.033657 17 1 0 1.244877 -1.688146 1.565138 18 1 0 2.617096 -0.582488 1.367813 19 8 0 1.592003 0.905061 -0.564469 20 8 0 1.278424 1.897162 0.353562 21 8 0 -0.977533 -1.421935 0.357230 22 8 0 -2.385379 -1.447354 0.138918 23 1 0 -2.461968 -2.142065 -0.523138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5799549 1.1743113 0.8309898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2831455584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.2674813437 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000010 -0.000027 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 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) = -537.137758467 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000001204 0.000000339 -0.000000850 2 1 -0.000000978 0.000000179 -0.000001023 3 1 0.000000368 0.000000768 -0.000000412 4 1 -0.000000365 -0.000000632 -0.000000142 5 6 -0.000000301 0.000000809 0.000000646 6 6 -0.000000695 -0.000003127 0.000003787 7 1 -0.000000261 -0.000000950 0.000000073 8 6 -0.000003131 -0.000003544 0.000001208 9 1 0.000004182 0.000002324 -0.000002229 10 1 0.000000397 0.000000484 0.000000770 11 6 0.000001884 0.000001758 0.000000990 12 1 0.000000495 0.000000110 0.000000152 13 1 -0.000000277 0.000000110 0.000001334 14 1 0.000000573 0.000001429 0.000000857 15 6 0.000000582 -0.000001095 -0.000000887 16 1 -0.000001058 -0.000001752 0.000000324 17 1 0.000001141 -0.000001341 -0.000000984 18 1 -0.000000141 0.000000780 0.000000083 19 8 -0.000001215 0.000007830 0.000007722 20 8 0.000000095 -0.000010234 -0.000006833 21 8 0.000027384 0.000006895 0.000000250 22 8 -0.000025226 -0.000000411 -0.000005043 23 1 -0.000002251 -0.000000729 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027384 RMS 0.000005176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027211 RMS 0.000003345 Search for a saddle point. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19886 0.00143 0.00228 0.00240 0.00287 Eigenvalues --- 0.00611 0.00821 0.01336 0.02444 0.03056 Eigenvalues --- 0.03769 0.04308 0.04400 0.04471 0.04579 Eigenvalues --- 0.04691 0.05568 0.05660 0.06027 0.06796 Eigenvalues --- 0.07470 0.07923 0.09776 0.10671 0.11857 Eigenvalues --- 0.12077 0.12419 0.13333 0.14061 0.14155 Eigenvalues --- 0.14598 0.14677 0.15339 0.15881 0.17443 Eigenvalues --- 0.18176 0.19261 0.22118 0.22652 0.23007 Eigenvalues --- 0.24340 0.25980 0.27068 0.27842 0.29215 Eigenvalues --- 0.30940 0.31467 0.31940 0.32775 0.32905 Eigenvalues --- 0.33158 0.33252 0.33382 0.33502 0.33667 Eigenvalues --- 0.33730 0.33880 0.34307 0.39167 0.48355 Eigenvalues --- 0.48739 0.63454 1.19562 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.93625 -0.15563 -0.09661 -0.08887 -0.07715 A18 D29 D34 D35 D44 1 0.06761 -0.06652 0.06286 -0.05796 0.05505 RFO step: Lambda0=1.189031235D-10 Lambda=-1.35438682D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033077 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R4 2.86903 0.00000 0.00000 0.00000 0.00000 2.86903 R5 2.95357 0.00000 0.00000 0.00001 0.00001 2.95358 R6 2.87560 0.00000 0.00000 0.00001 0.00001 2.87561 R7 2.69871 0.00000 0.00000 -0.00001 -0.00001 2.69871 R8 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R9 2.85076 0.00000 0.00000 0.00001 0.00001 2.85076 R10 2.68856 -0.00001 0.00000 -0.00003 -0.00003 2.68852 R11 2.05566 0.00000 0.00000 0.00000 0.00000 2.05565 R12 2.83680 0.00000 0.00000 0.00000 0.00000 2.83680 R13 2.24290 0.00000 0.00000 0.00001 0.00001 2.24291 R14 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 R15 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R16 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R17 2.05328 0.00000 0.00000 0.00000 0.00000 2.05329 R18 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R19 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R20 2.62214 -0.00001 0.00000 -0.00004 -0.00004 2.62210 R21 2.69267 0.00003 0.00000 0.00010 0.00010 2.69277 R22 1.81925 0.00000 0.00000 0.00000 0.00000 1.81925 A1 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A2 1.89826 0.00000 0.00000 0.00000 0.00000 1.89825 A3 1.91518 0.00000 0.00000 0.00000 0.00000 1.91518 A4 1.89634 0.00000 0.00000 0.00000 0.00000 1.89635 A5 1.92932 0.00000 0.00000 -0.00001 -0.00001 1.92931 A6 1.92305 0.00000 0.00000 0.00001 0.00001 1.92306 A7 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A8 1.94913 0.00000 0.00000 0.00001 0.00001 1.94914 A9 1.82144 0.00000 0.00000 0.00000 0.00000 1.82144 A10 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A11 1.83253 0.00000 0.00000 0.00001 0.00001 1.83254 A12 1.95729 0.00000 0.00000 -0.00001 -0.00001 1.95727 A13 1.86910 0.00000 0.00000 0.00001 0.00001 1.86911 A14 1.97302 0.00000 0.00000 0.00001 0.00001 1.97303 A15 1.83721 0.00000 0.00000 -0.00001 -0.00001 1.83720 A16 1.91349 0.00000 0.00000 0.00001 0.00001 1.91350 A17 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A18 1.96471 0.00000 0.00000 -0.00001 -0.00001 1.96470 A19 1.96350 0.00000 0.00000 0.00001 0.00001 1.96351 A20 2.05733 0.00000 0.00000 -0.00002 -0.00002 2.05731 A21 2.01265 0.00000 0.00000 0.00001 0.00001 2.01266 A22 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A23 1.94645 0.00000 0.00000 0.00000 0.00000 1.94645 A24 1.93850 0.00000 0.00000 0.00000 0.00000 1.93850 A25 1.88639 0.00000 0.00000 0.00000 0.00000 1.88639 A26 1.88213 0.00000 0.00000 -0.00001 -0.00001 1.88213 A27 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A28 1.95564 0.00000 0.00000 0.00002 0.00002 1.95566 A29 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A30 1.90081 0.00000 0.00000 -0.00002 -0.00002 1.90079 A31 1.89490 0.00000 0.00000 -0.00001 -0.00001 1.89489 A32 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A33 1.90345 0.00000 0.00000 0.00000 0.00000 1.90345 A34 1.91918 0.00001 0.00000 -0.00002 -0.00002 1.91916 A35 1.75013 0.00000 0.00000 -0.00001 -0.00001 1.75012 A36 1.88293 0.00000 0.00000 -0.00003 -0.00003 1.88290 A37 1.76893 0.00000 0.00000 -0.00004 -0.00004 1.76890 D1 -1.02601 0.00000 0.00000 0.00031 0.00031 -1.02570 D2 1.17669 0.00000 0.00000 0.00031 0.00031 1.17701 D3 -2.98829 0.00000 0.00000 0.00030 0.00030 -2.98799 D4 1.07122 0.00000 0.00000 0.00031 0.00031 1.07153 D5 -3.00926 0.00000 0.00000 0.00031 0.00031 -3.00895 D6 -0.89105 0.00000 0.00000 0.00030 0.00030 -0.89076 D7 -3.11568 0.00000 0.00000 0.00031 0.00031 -3.11537 D8 -0.91298 0.00000 0.00000 0.00031 0.00031 -0.91267 D9 1.20523 0.00000 0.00000 0.00030 0.00030 1.20553 D10 -0.71224 0.00000 0.00000 0.00015 0.00015 -0.71209 D11 -2.82154 0.00000 0.00000 0.00013 0.00013 -2.82141 D12 1.31034 0.00000 0.00000 0.00015 0.00015 1.31049 D13 -2.90617 0.00000 0.00000 0.00015 0.00015 -2.90602 D14 1.26772 0.00000 0.00000 0.00013 0.00013 1.26784 D15 -0.88358 0.00000 0.00000 0.00014 0.00014 -0.88344 D16 1.24293 0.00000 0.00000 0.00016 0.00016 1.24308 D17 -0.86638 0.00000 0.00000 0.00014 0.00014 -0.86623 D18 -3.01767 0.00000 0.00000 0.00015 0.00015 -3.01752 D19 -3.07971 0.00000 0.00000 0.00058 0.00058 -3.07912 D20 -0.97244 0.00000 0.00000 0.00059 0.00059 -0.97185 D21 1.11077 0.00000 0.00000 0.00058 0.00058 1.11135 D22 -0.89604 0.00000 0.00000 0.00058 0.00058 -0.89545 D23 1.21124 0.00000 0.00000 0.00059 0.00059 1.21182 D24 -2.98874 0.00000 0.00000 0.00058 0.00058 -2.98817 D25 1.16601 0.00000 0.00000 0.00058 0.00058 1.16659 D26 -3.00990 0.00000 0.00000 0.00059 0.00059 -3.00932 D27 -0.92670 0.00000 0.00000 0.00058 0.00058 -0.92612 D28 -3.02716 0.00000 0.00000 0.00004 0.00004 -3.02712 D29 1.22459 0.00000 0.00000 0.00004 0.00004 1.22462 D30 -0.91437 0.00000 0.00000 0.00004 0.00004 -0.91432 D31 -1.56958 0.00000 0.00000 -0.00023 -0.00023 -1.56981 D32 2.30570 0.00000 0.00000 -0.00024 -0.00024 2.30547 D33 2.62970 0.00000 0.00000 -0.00025 -0.00025 2.62945 D34 0.22180 0.00000 0.00000 -0.00025 -0.00025 0.22155 D35 0.50948 0.00000 0.00000 -0.00025 -0.00025 0.50923 D36 -1.89842 0.00000 0.00000 -0.00025 -0.00025 -1.89867 D37 -3.03380 0.00000 0.00000 -0.00001 -0.00001 -3.03380 D38 -1.03395 0.00000 0.00000 -0.00001 -0.00001 -1.03395 D39 1.09279 0.00000 0.00000 0.00000 0.00000 1.09279 D40 1.16507 0.00000 0.00000 -0.00031 -0.00031 1.16476 D41 -3.02704 0.00000 0.00000 -0.00030 -0.00030 -3.02734 D42 -0.91564 0.00000 0.00000 -0.00030 -0.00030 -0.91594 D43 -1.22278 0.00000 0.00000 -0.00031 -0.00031 -1.22309 D44 0.86830 0.00000 0.00000 -0.00030 -0.00030 0.86799 D45 2.97969 0.00000 0.00000 -0.00030 -0.00030 2.97939 D46 -0.92293 -0.00001 0.00000 -0.00010 -0.00010 -0.92304 D47 1.87095 0.00000 0.00000 0.00057 0.00057 1.87152 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-6.712483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5182 -DE/DX = 0.0 ! ! R5 R(5,6) 1.563 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4281 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5086 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4227 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5012 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1869 -DE/DX = 0.0 ! ! R14 R(11,12) 1.094 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0879 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3876 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4249 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9627 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7621 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7318 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6525 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5421 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1827 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.5969 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.6771 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.3608 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5744 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.9962 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.1442 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0918 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.0457 -DE/DX = 0.0 ! ! A15 A(5,6,21) 105.2647 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6351 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.9774 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.5695 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.5002 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.8762 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.3165 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.8527 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.5232 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.0677 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.0821 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.8382 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.3536 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.0499 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.81 -DE/DX = 0.0 ! ! A30 A(5,15,18) 108.9082 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5699 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3902 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0596 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.961 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.2751 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.8839 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.3523 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.7862 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 67.4195 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -171.2164 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.3767 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -172.4177 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -51.0536 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.5154 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.3097 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 69.0544 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -40.8085 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -161.6626 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 75.0771 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -166.5112 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 72.6348 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -50.6255 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 71.2144 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -49.6396 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -172.8999 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.4543 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -55.7165 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 63.6423 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -51.339 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.3987 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.2425 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.8074 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -172.4548 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.096 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -173.4435 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 70.1636 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.3895 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -89.9303 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 132.1072 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 150.6706 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 12.7081 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 29.191 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -108.7716 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -173.8237 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -59.2407 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 62.6125 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 66.7538 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -173.4365 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -52.4623 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -70.0601 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 49.7497 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 170.7239 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -52.8802 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) 107.1976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631258 -1.370840 -1.105731 2 1 0 1.181210 -2.344159 -0.918062 3 1 0 1.403515 -1.067092 -2.127107 4 1 0 2.711566 -1.458469 -1.001138 5 6 0 1.089664 -0.356048 -0.114828 6 6 0 -0.465371 -0.250013 -0.230907 7 1 0 -0.711232 -0.279787 -1.297472 8 6 0 -1.018565 1.012660 0.381768 9 1 0 0.106897 1.731271 0.438044 10 1 0 -1.268073 0.890383 1.433489 11 6 0 -2.003187 1.810360 -0.423031 12 1 0 -2.930082 1.242186 -0.545203 13 1 0 -2.246472 2.753180 0.064061 14 1 0 -1.611492 2.028527 -1.417355 15 6 0 1.550485 -0.654901 1.304297 16 1 0 1.116800 0.030886 2.026936 17 1 0 1.268912 -1.669673 1.577388 18 1 0 2.634923 -0.562053 1.350241 19 8 0 1.581910 0.898355 -0.587723 20 8 0 1.275878 1.900606 0.321788 21 8 0 -0.968572 -1.425525 0.392875 22 8 0 -2.378816 -1.458203 0.191673 23 1 0 -2.460894 -2.161222 -0.460886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 H 1.089651 1.772600 0.000000 4 H 1.088891 1.770124 1.769741 0.000000 5 C 1.518228 2.146195 2.157164 2.152079 0.000000 6 C 2.533263 2.751156 2.784946 3.485190 1.562963 7 H 2.591220 2.826114 2.404225 3.632169 2.155850 8 C 3.862031 4.218625 4.060331 4.683245 2.562147 9 H 3.785500 4.427449 4.011490 4.362338 2.372425 10 H 4.468432 4.689461 4.862811 5.223222 3.083796 11 C 4.878043 5.257896 4.773806 5.766138 3.788673 12 H 5.286579 5.468420 5.158997 6.271332 4.347176 13 H 5.780376 6.220646 5.719974 6.592024 4.563892 14 H 4.708315 5.212375 4.379140 5.569669 3.831321 15 C 2.515418 2.815819 3.459196 2.703491 1.521704 16 H 3.470318 3.783913 4.306255 3.732384 2.176604 17 H 2.723917 2.586484 3.755597 2.962205 2.149729 18 H 2.773676 3.230230 3.723356 2.517622 2.139320 19 O 2.328092 3.283837 2.502900 2.646064 1.428098 20 O 3.586985 4.423146 3.849755 3.885193 2.306035 21 O 3.001321 2.680300 3.479308 3.935451 2.374422 22 O 4.215635 3.832781 4.453733 5.228268 3.652265 23 H 4.217373 3.675241 4.348226 5.247864 3.998109 6 7 8 9 10 6 C 0.000000 7 H 1.094940 0.000000 8 C 1.508555 2.141196 0.000000 9 H 2.168058 2.779515 1.336500 0.000000 10 H 2.171416 3.022832 1.087806 1.894346 0.000000 11 C 2.578164 2.608162 1.501170 2.280386 2.198503 12 H 2.898317 2.793851 2.136786 3.229430 2.607923 13 H 3.504069 3.661915 2.153626 2.592780 2.510500 14 H 2.813005 2.480555 2.149510 2.546316 3.088789 15 C 2.566021 3.467748 3.198724 2.920301 3.216965 16 H 2.771286 3.806561 2.868839 2.536887 2.603562 17 H 2.879774 3.757336 3.722494 3.770252 3.607060 18 H 3.494169 4.276308 4.094586 3.533038 4.165319 19 O 2.374327 2.673998 2.777670 1.980306 3.493962 20 O 2.821805 3.365223 2.460998 1.186889 2.954339 21 O 1.422723 2.058206 2.438722 3.335271 2.556561 22 O 2.302079 2.527262 2.826938 4.051198 2.879533 23 H 2.772674 2.702034 3.586628 4.749013 3.784676 11 12 13 14 15 11 C 0.000000 12 H 1.094020 0.000000 13 H 1.088741 1.766813 0.000000 14 H 1.090735 1.765690 1.767178 0.000000 15 C 4.657227 5.205293 5.250723 4.960471 0.000000 16 H 4.347780 4.945746 4.751354 4.826726 1.086551 17 H 5.178700 5.533160 5.848907 5.562543 1.087945 18 H 5.503172 6.149574 6.039292 5.692339 1.089375 19 O 3.702945 4.525274 4.303686 3.487605 2.448129 20 O 3.363803 4.344570 3.633215 3.373112 2.751609 21 O 3.493863 3.441540 4.382091 3.952310 2.787507 22 O 3.347007 2.852890 4.215394 3.915998 4.162046 23 H 3.998048 3.436631 4.947008 4.380674 4.634224 16 17 18 19 20 16 H 0.000000 17 H 1.765539 0.000000 18 H 1.764707 1.773247 0.000000 19 O 2.793792 3.373491 2.645248 0.000000 20 O 2.535486 3.784636 2.994898 1.387579 0.000000 21 O 3.023253 2.543425 3.827180 3.587053 4.013198 22 O 4.219585 3.907792 5.223307 4.674203 4.965412 23 H 4.877959 4.278742 5.639581 5.071624 5.574450 21 22 23 21 O 0.000000 22 O 1.424899 0.000000 23 H 1.870076 0.962708 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.640127 -1.357791 -1.109627 2 1 0 1.184708 -2.331793 -0.939258 3 1 0 1.425555 -1.040814 -2.129836 4 1 0 2.718821 -1.450366 -0.993300 5 6 0 1.090076 -0.353344 -0.112859 6 6 0 -0.463112 -0.240609 -0.246080 7 1 0 -0.696348 -0.256514 -1.315773 8 6 0 -1.019449 1.016359 0.375415 9 1 0 0.107596 1.730397 0.453850 10 1 0 -1.281864 0.882093 1.422522 11 6 0 -1.991814 1.827177 -0.431178 12 1 0 -2.919032 1.263695 -0.571298 13 1 0 -2.237811 2.764799 0.064512 14 1 0 -1.587594 2.056142 -1.418033 15 6 0 1.532986 -0.671078 1.307866 16 1 0 1.092960 0.007301 2.033657 17 1 0 1.244877 -1.688146 1.565138 18 1 0 2.617096 -0.582488 1.367813 19 8 0 1.592003 0.905061 -0.564469 20 8 0 1.278424 1.897162 0.353562 21 8 0 -0.977533 -1.421935 0.357230 22 8 0 -2.385379 -1.447354 0.138918 23 1 0 -2.461968 -2.142065 -0.523138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5799549 1.1743113 0.8309898 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32833 -19.32365 -19.31999 -19.30764 -10.36398 Alpha occ. eigenvalues -- -10.35564 -10.31194 -10.28764 -10.28543 -10.27716 Alpha occ. eigenvalues -- -1.25285 -1.24671 -1.03920 -0.99782 -0.90637 Alpha occ. eigenvalues -- -0.86749 -0.80122 -0.79158 -0.71220 -0.68415 Alpha occ. eigenvalues -- -0.63698 -0.61147 -0.59619 -0.57648 -0.56384 Alpha occ. eigenvalues -- -0.54428 -0.54067 -0.50972 -0.50384 -0.49256 Alpha occ. eigenvalues -- -0.48194 -0.47632 -0.46688 -0.45691 -0.44513 Alpha occ. eigenvalues -- -0.43016 -0.41621 -0.40397 -0.37144 -0.34982 Alpha occ. eigenvalues -- -0.30623 Alpha virt. eigenvalues -- 0.02507 0.03454 0.03773 0.04028 0.05174 Alpha virt. eigenvalues -- 0.05316 0.05579 0.05864 0.06526 0.07595 Alpha virt. eigenvalues -- 0.07710 0.08104 0.08274 0.09217 0.09797 Alpha virt. eigenvalues -- 0.10734 0.11234 0.11603 0.12254 0.12363 Alpha virt. eigenvalues -- 0.12742 0.13149 0.13484 0.13842 0.14035 Alpha virt. eigenvalues -- 0.14629 0.14799 0.15314 0.15420 0.15657 Alpha virt. eigenvalues -- 0.16368 0.16762 0.17807 0.18094 0.18469 Alpha virt. eigenvalues -- 0.18581 0.19094 0.19952 0.20568 0.21202 Alpha virt. eigenvalues -- 0.21578 0.22101 0.22831 0.22989 0.23330 Alpha virt. eigenvalues -- 0.23723 0.24026 0.24929 0.24969 0.25222 Alpha virt. eigenvalues -- 0.25733 0.26507 0.26863 0.27641 0.27937 Alpha virt. eigenvalues -- 0.28462 0.28673 0.28974 0.29582 0.30165 Alpha virt. eigenvalues -- 0.30732 0.31129 0.31673 0.32173 0.32272 Alpha virt. eigenvalues -- 0.32980 0.33353 0.34057 0.34356 0.34815 Alpha virt. eigenvalues -- 0.35288 0.35727 0.36145 0.36678 0.37103 Alpha virt. eigenvalues -- 0.37528 0.37794 0.38349 0.38750 0.39243 Alpha virt. eigenvalues -- 0.39462 0.40036 0.40151 0.40522 0.40550 Alpha virt. eigenvalues -- 0.41683 0.42014 0.42037 0.42646 0.43022 Alpha virt. eigenvalues -- 0.43407 0.43645 0.44574 0.45168 0.45506 Alpha virt. eigenvalues -- 0.45654 0.46339 0.46560 0.46867 0.47045 Alpha virt. eigenvalues -- 0.47375 0.47729 0.48578 0.48767 0.49434 Alpha virt. eigenvalues -- 0.50065 0.50605 0.51340 0.51566 0.52119 Alpha virt. eigenvalues -- 0.52278 0.52512 0.53349 0.53759 0.54367 Alpha virt. eigenvalues -- 0.54722 0.55268 0.55536 0.56177 0.56251 Alpha virt. eigenvalues -- 0.57264 0.57413 0.57788 0.58198 0.59312 Alpha virt. eigenvalues -- 0.60005 0.60244 0.60461 0.60692 0.61988 Alpha virt. eigenvalues -- 0.62259 0.62985 0.63303 0.63922 0.64503 Alpha virt. eigenvalues -- 0.65567 0.66309 0.67099 0.67617 0.68005 Alpha virt. eigenvalues -- 0.68819 0.69576 0.70409 0.71445 0.71727 Alpha virt. eigenvalues -- 0.71926 0.73297 0.74127 0.74410 0.74783 Alpha virt. eigenvalues -- 0.75830 0.76392 0.76841 0.77270 0.78441 Alpha virt. eigenvalues -- 0.78934 0.79377 0.79896 0.80326 0.80448 Alpha virt. eigenvalues -- 0.81650 0.82245 0.82622 0.83223 0.83922 Alpha virt. eigenvalues -- 0.84167 0.85130 0.85262 0.85916 0.86889 Alpha virt. eigenvalues -- 0.87366 0.88225 0.88493 0.89028 0.89882 Alpha virt. eigenvalues -- 0.90023 0.90650 0.91138 0.91625 0.92291 Alpha virt. eigenvalues -- 0.92738 0.93410 0.93512 0.93786 0.94542 Alpha virt. eigenvalues -- 0.95200 0.95747 0.96554 0.97184 0.97507 Alpha virt. eigenvalues -- 0.97599 0.98351 0.98717 0.99156 0.99977 Alpha virt. eigenvalues -- 1.00749 1.01657 1.02044 1.02587 1.02771 Alpha virt. eigenvalues -- 1.03295 1.03949 1.04572 1.04923 1.05804 Alpha virt. eigenvalues -- 1.06433 1.07398 1.08200 1.08817 1.09433 Alpha virt. eigenvalues -- 1.09897 1.10191 1.11214 1.11990 1.12439 Alpha virt. eigenvalues -- 1.13022 1.13563 1.14174 1.14870 1.15278 Alpha virt. eigenvalues -- 1.15521 1.16900 1.17713 1.18351 1.18761 Alpha virt. eigenvalues -- 1.19162 1.19674 1.20533 1.20738 1.21510 Alpha virt. eigenvalues -- 1.22013 1.22576 1.22908 1.23797 1.25230 Alpha virt. eigenvalues -- 1.26572 1.27367 1.28068 1.28676 1.28906 Alpha virt. eigenvalues -- 1.29349 1.30804 1.31210 1.31904 1.32962 Alpha virt. eigenvalues -- 1.33342 1.34081 1.34744 1.35361 1.36169 Alpha virt. eigenvalues -- 1.36791 1.37319 1.37608 1.38553 1.39723 Alpha virt. eigenvalues -- 1.40644 1.41193 1.41566 1.42567 1.43316 Alpha virt. eigenvalues -- 1.43463 1.44239 1.44661 1.45560 1.46489 Alpha virt. eigenvalues -- 1.47432 1.48018 1.48669 1.49391 1.49636 Alpha virt. eigenvalues -- 1.50460 1.51246 1.51356 1.51953 1.53261 Alpha virt. eigenvalues -- 1.54502 1.55096 1.55531 1.55763 1.56415 Alpha virt. eigenvalues -- 1.57324 1.58049 1.58443 1.58935 1.59398 Alpha virt. eigenvalues -- 1.59938 1.60680 1.60945 1.61725 1.62461 Alpha virt. eigenvalues -- 1.63577 1.64049 1.64282 1.64799 1.65483 Alpha virt. eigenvalues -- 1.66492 1.66641 1.67097 1.67641 1.68832 Alpha virt. eigenvalues -- 1.69387 1.70541 1.71074 1.71426 1.71739 Alpha virt. eigenvalues -- 1.73155 1.73985 1.74338 1.74473 1.75342 Alpha virt. eigenvalues -- 1.76980 1.77277 1.77948 1.78480 1.78959 Alpha virt. eigenvalues -- 1.79657 1.80677 1.81538 1.81985 1.83083 Alpha virt. eigenvalues -- 1.84358 1.84557 1.85039 1.85718 1.86745 Alpha virt. eigenvalues -- 1.88450 1.88792 1.89512 1.90249 1.90737 Alpha virt. eigenvalues -- 1.91402 1.92614 1.93327 1.93798 1.94216 Alpha virt. eigenvalues -- 1.95566 1.95956 1.96728 1.98825 1.99531 Alpha virt. eigenvalues -- 1.99795 2.01260 2.02295 2.02528 2.03175 Alpha virt. eigenvalues -- 2.05904 2.06418 2.07239 2.08283 2.09473 Alpha virt. eigenvalues -- 2.10430 2.11262 2.11458 2.12028 2.12251 Alpha virt. eigenvalues -- 2.13589 2.14869 2.15330 2.15830 2.17692 Alpha virt. eigenvalues -- 2.18831 2.19771 2.20266 2.21667 2.22030 Alpha virt. eigenvalues -- 2.22341 2.23258 2.24725 2.25547 2.25901 Alpha virt. eigenvalues -- 2.26830 2.27385 2.28080 2.30192 2.31429 Alpha virt. eigenvalues -- 2.33116 2.33402 2.34142 2.35280 2.36723 Alpha virt. eigenvalues -- 2.38010 2.38222 2.40422 2.41753 2.42182 Alpha virt. eigenvalues -- 2.43884 2.44397 2.45127 2.46945 2.47781 Alpha virt. eigenvalues -- 2.48024 2.50652 2.51259 2.52596 2.54593 Alpha virt. eigenvalues -- 2.55920 2.57813 2.59226 2.60962 2.62797 Alpha virt. eigenvalues -- 2.63862 2.64538 2.67246 2.67875 2.68566 Alpha virt. eigenvalues -- 2.71300 2.72669 2.73578 2.75896 2.76263 Alpha virt. eigenvalues -- 2.78026 2.80996 2.81391 2.83712 2.84362 Alpha virt. eigenvalues -- 2.85729 2.88570 2.90531 2.91352 2.93116 Alpha virt. eigenvalues -- 2.93941 2.95138 2.96848 2.98027 3.00187 Alpha virt. eigenvalues -- 3.01270 3.01430 3.05565 3.08124 3.08552 Alpha virt. eigenvalues -- 3.11337 3.13300 3.14816 3.18193 3.19168 Alpha virt. eigenvalues -- 3.20062 3.21530 3.23436 3.25007 3.25703 Alpha virt. eigenvalues -- 3.27837 3.27932 3.29625 3.30726 3.33089 Alpha virt. eigenvalues -- 3.35133 3.35438 3.38608 3.39638 3.40264 Alpha virt. eigenvalues -- 3.41859 3.42706 3.44272 3.44975 3.45534 Alpha virt. eigenvalues -- 3.45542 3.46924 3.47808 3.48277 3.50304 Alpha virt. eigenvalues -- 3.51802 3.52801 3.53367 3.54179 3.55246 Alpha virt. eigenvalues -- 3.57064 3.58268 3.59662 3.61025 3.62118 Alpha virt. eigenvalues -- 3.62191 3.62920 3.64580 3.65480 3.66666 Alpha virt. eigenvalues -- 3.67270 3.68217 3.69353 3.70107 3.71513 Alpha virt. eigenvalues -- 3.71969 3.72694 3.73304 3.74192 3.75213 Alpha virt. eigenvalues -- 3.76827 3.77126 3.77817 3.80304 3.81356 Alpha virt. eigenvalues -- 3.81694 3.83790 3.84043 3.86340 3.86727 Alpha virt. eigenvalues -- 3.90009 3.90399 3.91354 3.92638 3.93585 Alpha virt. eigenvalues -- 3.94221 3.95232 3.96188 3.97661 3.97933 Alpha virt. eigenvalues -- 3.99806 4.00449 4.01795 4.02868 4.03330 Alpha virt. eigenvalues -- 4.04507 4.06019 4.06846 4.08203 4.09550 Alpha virt. eigenvalues -- 4.10084 4.11835 4.12157 4.14086 4.14229 Alpha virt. eigenvalues -- 4.15205 4.15731 4.17112 4.19827 4.20480 Alpha virt. eigenvalues -- 4.21377 4.22833 4.24324 4.25055 4.26463 Alpha virt. eigenvalues -- 4.27062 4.28393 4.29053 4.30326 4.30987 Alpha virt. eigenvalues -- 4.32868 4.35027 4.36514 4.37373 4.39474 Alpha virt. eigenvalues -- 4.40901 4.41547 4.43501 4.44757 4.45590 Alpha virt. eigenvalues -- 4.47348 4.47755 4.49620 4.52369 4.52569 Alpha virt. eigenvalues -- 4.53715 4.55386 4.56471 4.58567 4.58621 Alpha virt. eigenvalues -- 4.58874 4.61472 4.62023 4.63266 4.63616 Alpha virt. eigenvalues -- 4.64440 4.65015 4.66524 4.68229 4.69761 Alpha virt. eigenvalues -- 4.70434 4.72597 4.73079 4.74605 4.77856 Alpha virt. eigenvalues -- 4.78745 4.79642 4.82465 4.82863 4.85004 Alpha virt. eigenvalues -- 4.86119 4.88558 4.88860 4.91255 4.92916 Alpha virt. eigenvalues -- 4.93678 4.94969 4.96252 4.98151 4.99960 Alpha virt. eigenvalues -- 5.02674 5.02710 5.04096 5.05798 5.06801 Alpha virt. eigenvalues -- 5.07014 5.08322 5.10146 5.10315 5.12379 Alpha virt. eigenvalues -- 5.14305 5.14890 5.15713 5.17189 5.18351 Alpha virt. eigenvalues -- 5.19276 5.20607 5.21475 5.24550 5.25315 Alpha virt. eigenvalues -- 5.26205 5.28553 5.28686 5.30896 5.31976 Alpha virt. eigenvalues -- 5.32890 5.34429 5.37869 5.38296 5.40437 Alpha virt. eigenvalues -- 5.41806 5.42300 5.43008 5.45805 5.46764 Alpha virt. eigenvalues -- 5.51009 5.51870 5.52476 5.54860 5.57684 Alpha virt. eigenvalues -- 5.59892 5.61684 5.63395 5.66877 5.68938 Alpha virt. eigenvalues -- 5.70557 5.76051 5.77672 5.81135 5.84794 Alpha virt. eigenvalues -- 5.85735 5.85976 5.89958 5.90761 5.94235 Alpha virt. eigenvalues -- 5.94631 5.97578 5.99205 6.01771 6.04719 Alpha virt. eigenvalues -- 6.07387 6.08044 6.11542 6.13376 6.17655 Alpha virt. eigenvalues -- 6.19125 6.29451 6.30734 6.33973 6.37520 Alpha virt. eigenvalues -- 6.41514 6.45255 6.46625 6.50724 6.51626 Alpha virt. eigenvalues -- 6.54177 6.58515 6.59449 6.60205 6.62451 Alpha virt. eigenvalues -- 6.65372 6.67564 6.68028 6.70116 6.73243 Alpha virt. eigenvalues -- 6.75917 6.76341 6.78162 6.79959 6.83733 Alpha virt. eigenvalues -- 6.86141 6.91449 6.94525 6.95643 6.98356 Alpha virt. eigenvalues -- 7.02414 7.03971 7.05986 7.09055 7.09410 Alpha virt. eigenvalues -- 7.11791 7.15229 7.16124 7.18405 7.20845 Alpha virt. eigenvalues -- 7.25394 7.26369 7.30583 7.36890 7.44781 Alpha virt. eigenvalues -- 7.49656 7.50524 7.59714 7.63447 7.67488 Alpha virt. eigenvalues -- 7.76004 7.85563 7.89069 8.03594 8.10057 Alpha virt. eigenvalues -- 8.26754 8.38270 8.51044 14.58860 15.24776 Alpha virt. eigenvalues -- 15.84357 16.07342 17.37507 17.76929 18.13508 Alpha virt. eigenvalues -- 18.52327 18.89654 19.69291 Beta occ. eigenvalues -- -19.32740 -19.32363 -19.31834 -19.29664 -10.36362 Beta occ. eigenvalues -- -10.35582 -10.30463 -10.28776 -10.28545 -10.27712 Beta occ. eigenvalues -- -1.25082 -1.23445 -1.03668 -0.98142 -0.89440 Beta occ. eigenvalues -- -0.86076 -0.80073 -0.78921 -0.70093 -0.67506 Beta occ. eigenvalues -- -0.63393 -0.60255 -0.59093 -0.56722 -0.56090 Beta occ. eigenvalues -- -0.53964 -0.52457 -0.50153 -0.49627 -0.49059 Beta occ. eigenvalues -- -0.47867 -0.47496 -0.46426 -0.45240 -0.43360 Beta occ. eigenvalues -- -0.42149 -0.40334 -0.39693 -0.36733 -0.33275 Beta virt. eigenvalues -- -0.04584 0.02552 0.03550 0.03822 0.04055 Beta virt. eigenvalues -- 0.05248 0.05378 0.05638 0.05963 0.06589 Beta virt. eigenvalues -- 0.07634 0.07780 0.08182 0.08387 0.09350 Beta virt. eigenvalues -- 0.09867 0.10809 0.11361 0.11676 0.12311 Beta virt. eigenvalues -- 0.12437 0.12826 0.13215 0.13697 0.13973 Beta virt. eigenvalues -- 0.14121 0.14698 0.14925 0.15403 0.15501 Beta virt. eigenvalues -- 0.15821 0.16460 0.16896 0.17897 0.18179 Beta virt. eigenvalues -- 0.18551 0.18668 0.19213 0.20141 0.20728 Beta virt. eigenvalues -- 0.21297 0.21830 0.22222 0.22958 0.23079 Beta virt. eigenvalues -- 0.23493 0.23821 0.24212 0.25030 0.25101 Beta virt. eigenvalues -- 0.25382 0.25926 0.26653 0.26952 0.27704 Beta virt. eigenvalues -- 0.28061 0.28588 0.28791 0.29186 0.29681 Beta virt. eigenvalues -- 0.30410 0.30923 0.31295 0.31763 0.32258 Beta virt. eigenvalues -- 0.32397 0.33102 0.33461 0.34118 0.34433 Beta virt. eigenvalues -- 0.34996 0.35337 0.35984 0.36283 0.36794 Beta virt. eigenvalues -- 0.37201 0.37609 0.37850 0.38507 0.38885 Beta virt. eigenvalues -- 0.39369 0.39605 0.40126 0.40290 0.40616 Beta virt. eigenvalues -- 0.40694 0.41764 0.42075 0.42201 0.42869 Beta virt. eigenvalues -- 0.43277 0.43559 0.43769 0.44736 0.45214 Beta virt. eigenvalues -- 0.45556 0.45802 0.46440 0.46746 0.46966 Beta virt. eigenvalues -- 0.47181 0.47460 0.47840 0.48831 0.48884 Beta virt. eigenvalues -- 0.49565 0.50263 0.50762 0.51462 0.51702 Beta virt. eigenvalues -- 0.52230 0.52405 0.52660 0.53392 0.53856 Beta virt. eigenvalues -- 0.54470 0.54778 0.55467 0.55659 0.56229 Beta virt. eigenvalues -- 0.56350 0.57401 0.57534 0.57854 0.58514 Beta virt. eigenvalues -- 0.59477 0.60058 0.60354 0.60570 0.60733 Beta virt. eigenvalues -- 0.62037 0.62493 0.63186 0.63478 0.64019 Beta virt. eigenvalues -- 0.64637 0.65634 0.66392 0.67142 0.67669 Beta virt. eigenvalues -- 0.68072 0.68925 0.69769 0.70479 0.71490 Beta virt. eigenvalues -- 0.71800 0.72003 0.73363 0.74177 0.74469 Beta virt. eigenvalues -- 0.74814 0.75928 0.76452 0.76906 0.77314 Beta virt. eigenvalues -- 0.78607 0.79016 0.79466 0.79953 0.80398 Beta virt. eigenvalues -- 0.80508 0.81721 0.82322 0.82701 0.83329 Beta virt. eigenvalues -- 0.83977 0.84292 0.85217 0.85357 0.86015 Beta virt. eigenvalues -- 0.86962 0.87488 0.88353 0.88601 0.89091 Beta virt. eigenvalues -- 0.89954 0.90132 0.90715 0.91234 0.91704 Beta virt. eigenvalues -- 0.92351 0.92804 0.93506 0.93594 0.93837 Beta virt. eigenvalues -- 0.94695 0.95325 0.95813 0.96644 0.97259 Beta virt. eigenvalues -- 0.97537 0.97682 0.98461 0.98819 0.99248 Beta virt. eigenvalues -- 1.00110 1.00821 1.01695 1.02185 1.02623 Beta virt. eigenvalues -- 1.02942 1.03403 1.04053 1.04680 1.04991 Beta virt. eigenvalues -- 1.05888 1.06508 1.07515 1.08351 1.08892 Beta virt. eigenvalues -- 1.09473 1.10066 1.10285 1.11296 1.12087 Beta virt. eigenvalues -- 1.12544 1.13044 1.13704 1.14293 1.14957 Beta virt. eigenvalues -- 1.15338 1.15628 1.16940 1.17757 1.18433 Beta virt. eigenvalues -- 1.18854 1.19193 1.19760 1.20616 1.20907 Beta virt. eigenvalues -- 1.21562 1.22074 1.22660 1.22979 1.23858 Beta virt. eigenvalues -- 1.25290 1.26641 1.27416 1.28120 1.28743 Beta virt. eigenvalues -- 1.28977 1.29387 1.30832 1.31245 1.31982 Beta virt. eigenvalues -- 1.33064 1.33390 1.34202 1.34828 1.35508 Beta virt. eigenvalues -- 1.36293 1.36855 1.37378 1.37648 1.38611 Beta virt. eigenvalues -- 1.39795 1.40739 1.41280 1.41648 1.42652 Beta virt. eigenvalues -- 1.43367 1.43535 1.44299 1.44707 1.45603 Beta virt. eigenvalues -- 1.46565 1.47555 1.48107 1.48734 1.49485 Beta virt. eigenvalues -- 1.49755 1.50532 1.51313 1.51489 1.52215 Beta virt. eigenvalues -- 1.53472 1.54593 1.55211 1.55613 1.55872 Beta virt. eigenvalues -- 1.56502 1.57436 1.58133 1.58561 1.59053 Beta virt. eigenvalues -- 1.59583 1.60040 1.60847 1.61036 1.61892 Beta virt. eigenvalues -- 1.62556 1.63630 1.64121 1.64340 1.64840 Beta virt. eigenvalues -- 1.65582 1.66548 1.66742 1.67301 1.67784 Beta virt. eigenvalues -- 1.68972 1.69483 1.70626 1.71110 1.71492 Beta virt. eigenvalues -- 1.71892 1.73277 1.74099 1.74534 1.74610 Beta virt. eigenvalues -- 1.75531 1.77122 1.77488 1.78085 1.78687 Beta virt. eigenvalues -- 1.79103 1.79755 1.80795 1.81607 1.82111 Beta virt. eigenvalues -- 1.83346 1.84482 1.84742 1.85162 1.85866 Beta virt. eigenvalues -- 1.86980 1.88517 1.88963 1.89621 1.90519 Beta virt. eigenvalues -- 1.90795 1.91650 1.92716 1.93464 1.93956 Beta virt. eigenvalues -- 1.94427 1.95743 1.96201 1.96833 1.98978 Beta virt. eigenvalues -- 1.99812 1.99886 2.01406 2.02411 2.02792 Beta virt. eigenvalues -- 2.03399 2.06233 2.06542 2.07344 2.08491 Beta virt. eigenvalues -- 2.09588 2.10516 2.11365 2.11561 2.12126 Beta virt. eigenvalues -- 2.12363 2.13777 2.14968 2.15517 2.15962 Beta virt. eigenvalues -- 2.17766 2.19085 2.19999 2.20405 2.21777 Beta virt. eigenvalues -- 2.22147 2.22481 2.23562 2.24857 2.25795 Beta virt. eigenvalues -- 2.26072 2.26995 2.27523 2.28249 2.30373 Beta virt. eigenvalues -- 2.31544 2.33501 2.33758 2.34427 2.35419 Beta virt. eigenvalues -- 2.36852 2.38249 2.38396 2.40691 2.41900 Beta virt. eigenvalues -- 2.42507 2.44106 2.44565 2.45241 2.47141 Beta virt. eigenvalues -- 2.48100 2.48180 2.50917 2.51498 2.52797 Beta virt. eigenvalues -- 2.54712 2.56382 2.57946 2.59472 2.61306 Beta virt. eigenvalues -- 2.62987 2.64344 2.64940 2.67461 2.68185 Beta virt. eigenvalues -- 2.68789 2.71443 2.72871 2.73797 2.76088 Beta virt. eigenvalues -- 2.76473 2.78183 2.81222 2.81748 2.83905 Beta virt. eigenvalues -- 2.84675 2.85950 2.88732 2.90993 2.91539 Beta virt. eigenvalues -- 2.93423 2.94148 2.95406 2.97024 2.98540 Beta virt. eigenvalues -- 3.00446 3.01493 3.01696 3.05789 3.08415 Beta virt. eigenvalues -- 3.08977 3.11664 3.13536 3.15000 3.18283 Beta virt. eigenvalues -- 3.19342 3.20292 3.21819 3.23622 3.25397 Beta virt. eigenvalues -- 3.25876 3.27967 3.28161 3.29763 3.30952 Beta virt. eigenvalues -- 3.33320 3.35483 3.35614 3.38830 3.39864 Beta virt. eigenvalues -- 3.40730 3.42198 3.43000 3.44398 3.45146 Beta virt. eigenvalues -- 3.45713 3.45790 3.47082 3.48091 3.48673 Beta virt. eigenvalues -- 3.50565 3.52050 3.53030 3.53470 3.54361 Beta virt. eigenvalues -- 3.55529 3.57263 3.58458 3.59857 3.61214 Beta virt. eigenvalues -- 3.62292 3.62518 3.63237 3.64894 3.65790 Beta virt. eigenvalues -- 3.66881 3.67641 3.68420 3.69761 3.70241 Beta virt. eigenvalues -- 3.71613 3.72224 3.73036 3.73407 3.74532 Beta virt. eigenvalues -- 3.75447 3.77067 3.77309 3.78219 3.80427 Beta virt. eigenvalues -- 3.81511 3.81973 3.84016 3.84703 3.86605 Beta virt. eigenvalues -- 3.86978 3.90330 3.90627 3.91615 3.93072 Beta virt. eigenvalues -- 3.93755 3.94447 3.95430 3.96335 3.97845 Beta virt. eigenvalues -- 3.98316 4.00138 4.00763 4.01965 4.03101 Beta virt. eigenvalues -- 4.03486 4.04802 4.06175 4.07055 4.08369 Beta virt. eigenvalues -- 4.09896 4.10348 4.12085 4.12375 4.14217 Beta virt. eigenvalues -- 4.14448 4.15374 4.15983 4.17264 4.20074 Beta virt. eigenvalues -- 4.20619 4.21493 4.23290 4.24935 4.25304 Beta virt. eigenvalues -- 4.26684 4.27413 4.28656 4.29463 4.30427 Beta virt. eigenvalues -- 4.31617 4.33045 4.35288 4.36709 4.37583 Beta virt. eigenvalues -- 4.39711 4.41276 4.41774 4.43825 4.44897 Beta virt. eigenvalues -- 4.45718 4.47444 4.47826 4.49908 4.52454 Beta virt. eigenvalues -- 4.52824 4.53832 4.55591 4.56643 4.58748 Beta virt. eigenvalues -- 4.58823 4.59140 4.61653 4.62174 4.63531 Beta virt. eigenvalues -- 4.63923 4.64621 4.65393 4.66691 4.68471 Beta virt. eigenvalues -- 4.69831 4.70530 4.72832 4.73187 4.74778 Beta virt. eigenvalues -- 4.78077 4.79024 4.79810 4.82687 4.83155 Beta virt. eigenvalues -- 4.85230 4.86372 4.88678 4.89149 4.91646 Beta virt. eigenvalues -- 4.93259 4.93783 4.95112 4.96532 4.98317 Beta virt. eigenvalues -- 5.00183 5.02780 5.03044 5.04259 5.06092 Beta virt. eigenvalues -- 5.07006 5.07152 5.08570 5.10327 5.10521 Beta virt. eigenvalues -- 5.12455 5.14479 5.15036 5.15858 5.17363 Beta virt. eigenvalues -- 5.18634 5.19416 5.20780 5.21636 5.24765 Beta virt. eigenvalues -- 5.25466 5.26410 5.28642 5.28788 5.31280 Beta virt. eigenvalues -- 5.32211 5.33069 5.34556 5.38034 5.38466 Beta virt. eigenvalues -- 5.40646 5.42082 5.42441 5.43260 5.45928 Beta virt. eigenvalues -- 5.46942 5.51078 5.52223 5.52777 5.54989 Beta virt. eigenvalues -- 5.57947 5.59954 5.61839 5.63801 5.66995 Beta virt. eigenvalues -- 5.69230 5.70881 5.76471 5.78143 5.81766 Beta virt. eigenvalues -- 5.85169 5.85870 5.86317 5.90300 5.91436 Beta virt. eigenvalues -- 5.94423 5.94723 5.97708 5.99408 6.02056 Beta virt. eigenvalues -- 6.04791 6.07590 6.08214 6.11692 6.13589 Beta virt. eigenvalues -- 6.17754 6.19421 6.29965 6.30934 6.34126 Beta virt. eigenvalues -- 6.38224 6.42192 6.45440 6.47211 6.51406 Beta virt. eigenvalues -- 6.51737 6.54722 6.58787 6.59640 6.60313 Beta virt. eigenvalues -- 6.62620 6.65768 6.67968 6.68733 6.70641 Beta virt. eigenvalues -- 6.74086 6.76474 6.76842 6.78797 6.80231 Beta virt. eigenvalues -- 6.83856 6.86516 6.91741 6.94839 6.96588 Beta virt. eigenvalues -- 6.99016 7.02627 7.04311 7.06188 7.09613 Beta virt. eigenvalues -- 7.10993 7.11999 7.16018 7.16901 7.19691 Beta virt. eigenvalues -- 7.21649 7.25839 7.28649 7.31049 7.37284 Beta virt. eigenvalues -- 7.46058 7.50055 7.51592 7.60941 7.65358 Beta virt. eigenvalues -- 7.67712 7.76160 7.85772 7.90168 8.06023 Beta virt. eigenvalues -- 8.11387 8.26848 8.38353 8.51553 14.60248 Beta virt. eigenvalues -- 15.24865 15.84415 16.07574 17.37923 17.77000 Beta virt. eigenvalues -- 18.13551 18.52432 18.90207 19.69309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.302465 0.481449 0.499084 0.413926 -0.977489 0.046432 2 H 0.481449 0.401843 0.001105 -0.016600 -0.105307 0.009382 3 H 0.499084 0.001105 0.455283 -0.012950 -0.094071 -0.065699 4 H 0.413926 -0.016600 -0.012950 0.405521 -0.047334 0.002744 5 C -0.977489 -0.105307 -0.094071 -0.047334 7.519453 -1.079077 6 C 0.046432 0.009382 -0.065699 0.002744 -1.079077 7.117204 7 H -0.123156 -0.017462 -0.056305 0.004529 -0.198282 0.601727 8 C -0.053699 0.007032 0.014189 -0.006154 0.309407 -0.531829 9 H 0.007128 0.000946 0.000283 0.000334 -0.010053 0.005245 10 H -0.004841 0.000528 0.002280 -0.001053 0.056571 -0.388377 11 C 0.003920 0.000872 0.001052 -0.000292 -0.037129 0.015419 12 H 0.001200 0.000240 0.000083 0.000005 -0.000399 -0.018094 13 H 0.002131 0.000080 -0.000113 0.000044 -0.018709 0.034472 14 H -0.002180 0.000021 -0.000132 0.000025 0.028970 -0.038615 15 C -0.187078 -0.030373 -0.000891 -0.018432 -0.615831 -0.001278 16 H 0.032128 -0.000871 0.004488 0.001368 -0.106106 0.002473 17 H -0.034282 -0.001301 -0.004346 -0.001281 0.084979 0.013572 18 H -0.043558 -0.001471 -0.003665 -0.008078 -0.114388 0.005934 19 O 0.051118 0.001827 0.015537 0.004394 -0.749386 0.247983 20 O 0.011293 0.002624 -0.003179 -0.001121 -0.082815 0.155852 21 O 0.012884 -0.001865 -0.010019 0.007754 0.060124 -0.406316 22 O -0.013485 -0.004785 -0.002755 0.000735 0.023034 -0.207605 23 H 0.000240 -0.000684 -0.000876 0.000228 -0.010774 0.029747 7 8 9 10 11 12 1 C -0.123156 -0.053699 0.007128 -0.004841 0.003920 0.001200 2 H -0.017462 0.007032 0.000946 0.000528 0.000872 0.000240 3 H -0.056305 0.014189 0.000283 0.002280 0.001052 0.000083 4 H 0.004529 -0.006154 0.000334 -0.001053 -0.000292 0.000005 5 C -0.198282 0.309407 -0.010053 0.056571 -0.037129 -0.000399 6 C 0.601727 -0.531829 0.005245 -0.388377 0.015419 -0.018094 7 H 0.784568 -0.292987 -0.017730 -0.006879 0.009025 -0.015194 8 C -0.292987 6.821851 0.097207 0.458735 -0.203768 -0.012996 9 H -0.017730 0.097207 0.447476 -0.075361 0.002751 0.010683 10 H -0.006879 0.458735 -0.075361 0.810251 -0.142392 -0.012309 11 C 0.009025 -0.203768 0.002751 -0.142392 6.140908 0.392051 12 H -0.015194 -0.012996 0.010683 -0.012309 0.392051 0.356864 13 H 0.005798 -0.084097 -0.002807 -0.045894 0.506668 -0.002691 14 H -0.004513 0.046263 -0.013980 0.011788 0.328675 -0.000370 15 C 0.041382 -0.081274 -0.010793 -0.006780 -0.005910 -0.000402 16 H -0.001488 -0.006734 -0.004811 -0.004428 -0.002875 -0.000228 17 H 0.004527 -0.005186 -0.000455 -0.008408 -0.000141 -0.000278 18 H 0.002437 0.005759 -0.001005 -0.001502 -0.000057 -0.000050 19 O 0.034181 0.052131 0.036610 0.015185 0.004289 -0.000459 20 O 0.001652 -0.310189 0.059987 -0.059686 0.013513 0.001909 21 O -0.093568 0.101017 0.003576 0.062718 0.014242 -0.001415 22 O -0.008480 0.031339 0.013393 -0.029278 -0.012270 0.014345 23 H 0.037026 -0.008492 -0.001310 0.001590 -0.001415 -0.004573 13 14 15 16 17 18 1 C 0.002131 -0.002180 -0.187078 0.032128 -0.034282 -0.043558 2 H 0.000080 0.000021 -0.030373 -0.000871 -0.001301 -0.001471 3 H -0.000113 -0.000132 -0.000891 0.004488 -0.004346 -0.003665 4 H 0.000044 0.000025 -0.018432 0.001368 -0.001281 -0.008078 5 C -0.018709 0.028970 -0.615831 -0.106106 0.084979 -0.114388 6 C 0.034472 -0.038615 -0.001278 0.002473 0.013572 0.005934 7 H 0.005798 -0.004513 0.041382 -0.001488 0.004527 0.002437 8 C -0.084097 0.046263 -0.081274 -0.006734 -0.005186 0.005759 9 H -0.002807 -0.013980 -0.010793 -0.004811 -0.000455 -0.001005 10 H -0.045894 0.011788 -0.006780 -0.004428 -0.008408 -0.001502 11 C 0.506668 0.328675 -0.005910 -0.002875 -0.000141 -0.000057 12 H -0.002691 -0.000370 -0.000402 -0.000228 -0.000278 -0.000050 13 H 0.425947 -0.013160 0.000887 0.000472 0.000021 -0.000062 14 H -0.013160 0.371763 -0.003424 -0.000890 -0.000075 -0.000167 15 C 0.000887 -0.003424 6.902356 0.444598 0.335669 0.493955 16 H 0.000472 -0.000890 0.444598 0.376356 -0.013294 -0.009625 17 H 0.000021 -0.000075 0.335669 -0.013294 0.397788 -0.002454 18 H -0.000062 -0.000167 0.493955 -0.009625 -0.002454 0.412644 19 O 0.002871 0.000453 0.111392 0.000179 -0.014103 0.000138 20 O -0.001192 -0.001828 -0.056597 0.015109 -0.002972 0.008687 21 O -0.003992 0.004186 0.028948 0.001783 0.004792 0.001099 22 O -0.000696 -0.002107 0.000711 -0.005292 -0.002866 -0.000146 23 H 0.000043 -0.000338 -0.000661 -0.000101 -0.000114 -0.000202 19 20 21 22 23 1 C 0.051118 0.011293 0.012884 -0.013485 0.000240 2 H 0.001827 0.002624 -0.001865 -0.004785 -0.000684 3 H 0.015537 -0.003179 -0.010019 -0.002755 -0.000876 4 H 0.004394 -0.001121 0.007754 0.000735 0.000228 5 C -0.749386 -0.082815 0.060124 0.023034 -0.010774 6 C 0.247983 0.155852 -0.406316 -0.207605 0.029747 7 H 0.034181 0.001652 -0.093568 -0.008480 0.037026 8 C 0.052131 -0.310189 0.101017 0.031339 -0.008492 9 H 0.036610 0.059987 0.003576 0.013393 -0.001310 10 H 0.015185 -0.059686 0.062718 -0.029278 0.001590 11 C 0.004289 0.013513 0.014242 -0.012270 -0.001415 12 H -0.000459 0.001909 -0.001415 0.014345 -0.004573 13 H 0.002871 -0.001192 -0.003992 -0.000696 0.000043 14 H 0.000453 -0.001828 0.004186 -0.002107 -0.000338 15 C 0.111392 -0.056597 0.028948 0.000711 -0.000661 16 H 0.000179 0.015109 0.001783 -0.005292 -0.000101 17 H -0.014103 -0.002972 0.004792 -0.002866 -0.000114 18 H 0.000138 0.008687 0.001099 -0.000146 -0.000202 19 O 9.107012 -0.299074 0.008526 -0.003156 -0.000274 20 O -0.299074 9.131091 0.003603 0.000241 -0.000213 21 O 0.008526 0.003603 8.966341 -0.203670 0.022644 22 O -0.003156 0.000241 -0.203670 8.576583 0.145593 23 H -0.000274 -0.000213 0.022644 0.145593 0.653876 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018012 -0.004927 0.000924 0.002787 -0.030197 0.014930 2 H -0.004927 0.002722 0.001183 -0.002786 0.011821 -0.007301 3 H 0.000924 0.001183 -0.000064 -0.001098 -0.000953 0.000710 4 H 0.002787 -0.002786 -0.001098 0.004116 -0.012463 0.006442 5 C -0.030197 0.011821 -0.000953 -0.012463 0.124361 -0.064543 6 C 0.014930 -0.007301 0.000710 0.006442 -0.064543 0.092001 7 H 0.002788 -0.001111 -0.000643 0.000847 -0.023368 0.035618 8 C -0.013965 0.002396 -0.000628 -0.002343 0.055257 -0.149054 9 H -0.000160 -0.000227 -0.000231 0.000023 -0.007902 0.006250 10 H -0.001793 0.000253 -0.000075 -0.000214 0.005329 -0.019061 11 C 0.000220 -0.000067 0.000257 0.000048 0.001883 0.003597 12 H -0.000078 -0.000009 0.000008 -0.000006 -0.000010 0.001276 13 H 0.000224 -0.000011 0.000034 0.000019 0.000478 0.001665 14 H -0.000247 0.000045 -0.000012 -0.000051 0.001274 -0.000436 15 C 0.002806 -0.000542 -0.000510 0.000948 -0.015447 0.034186 16 H 0.000693 -0.000218 0.000063 0.000300 -0.006236 0.001914 17 H 0.000919 -0.000195 0.000027 0.000136 -0.000378 -0.000697 18 H -0.001190 0.000186 -0.000057 -0.000375 0.003815 -0.000229 19 O 0.003887 -0.001144 -0.000441 0.003878 -0.009483 -0.016026 20 O 0.006764 -0.000708 0.000435 0.000628 -0.005215 0.051338 21 O -0.001153 0.000492 -0.000021 -0.000431 0.003907 -0.028240 22 O 0.000506 -0.000104 -0.000005 0.000049 -0.001665 0.005805 23 H 0.000351 -0.000076 -0.000008 0.000043 -0.000966 0.000369 7 8 9 10 11 12 1 C 0.002788 -0.013965 -0.000160 -0.001793 0.000220 -0.000078 2 H -0.001111 0.002396 -0.000227 0.000253 -0.000067 -0.000009 3 H -0.000643 -0.000628 -0.000231 -0.000075 0.000257 0.000008 4 H 0.000847 -0.002343 0.000023 -0.000214 0.000048 -0.000006 5 C -0.023368 0.055257 -0.007902 0.005329 0.001883 -0.000010 6 C 0.035618 -0.149054 0.006250 -0.019061 0.003597 0.001276 7 H 0.009568 -0.021531 0.001402 -0.004794 -0.001614 -0.000147 8 C -0.021531 0.855326 -0.007740 0.042656 -0.008388 -0.005901 9 H 0.001402 -0.007740 -0.096822 -0.002295 0.003719 -0.001085 10 H -0.004794 0.042656 -0.002295 -0.018291 0.007572 0.001680 11 C -0.001614 -0.008388 0.003719 0.007572 -0.011822 0.013189 12 H -0.000147 -0.005901 -0.001085 0.001680 0.013189 0.014512 13 H 0.000709 -0.004928 0.003876 -0.001073 -0.003873 -0.001399 14 H -0.000416 0.001016 0.000913 -0.000498 0.000830 0.000468 15 C 0.002530 -0.029275 -0.000449 -0.002099 0.001382 -0.000003 16 H 0.000150 0.000573 -0.000482 -0.000200 0.000042 -0.000054 17 H -0.000055 -0.000952 0.000481 -0.000178 0.000020 0.000001 18 H -0.000032 0.001710 -0.000606 0.000164 0.000028 0.000003 19 O -0.003484 0.045930 -0.000401 0.001198 -0.002949 -0.000288 20 O 0.010802 -0.176410 -0.028621 -0.009306 0.002889 0.000767 21 O -0.004908 0.011238 -0.003416 0.005583 0.000791 0.000095 22 O 0.000159 -0.001951 0.000532 -0.000666 0.000737 -0.000527 23 H 0.000504 -0.000175 0.000105 -0.000217 -0.000248 -0.000088 13 14 15 16 17 18 1 C 0.000224 -0.000247 0.002806 0.000693 0.000919 -0.001190 2 H -0.000011 0.000045 -0.000542 -0.000218 -0.000195 0.000186 3 H 0.000034 -0.000012 -0.000510 0.000063 0.000027 -0.000057 4 H 0.000019 -0.000051 0.000948 0.000300 0.000136 -0.000375 5 C 0.000478 0.001274 -0.015447 -0.006236 -0.000378 0.003815 6 C 0.001665 -0.000436 0.034186 0.001914 -0.000697 -0.000229 7 H 0.000709 -0.000416 0.002530 0.000150 -0.000055 -0.000032 8 C -0.004928 0.001016 -0.029275 0.000573 -0.000952 0.001710 9 H 0.003876 0.000913 -0.000449 -0.000482 0.000481 -0.000606 10 H -0.001073 -0.000498 -0.002099 -0.000200 -0.000178 0.000164 11 C -0.003873 0.000830 0.001382 0.000042 0.000020 0.000028 12 H -0.001399 0.000468 -0.000003 -0.000054 0.000001 0.000003 13 H 0.002252 0.001655 0.000198 0.000105 -0.000016 -0.000015 14 H 0.001655 0.003057 -0.000057 -0.000033 0.000016 0.000010 15 C 0.000198 -0.000057 0.000728 0.003370 0.001060 -0.002430 16 H 0.000105 -0.000033 0.003370 0.003601 -0.000391 -0.001334 17 H -0.000016 0.000016 0.001060 -0.000391 -0.001390 0.000890 18 H -0.000015 0.000010 -0.002430 -0.001334 0.000890 0.000832 19 O -0.000692 -0.000507 -0.003796 0.001594 -0.000475 -0.002163 20 O 0.002440 -0.000178 0.009126 -0.002614 0.000674 0.000588 21 O -0.000368 0.000210 -0.003860 -0.000689 0.000437 0.000187 22 O 0.000168 0.000071 0.000342 0.000003 0.000112 -0.000039 23 H 0.000031 -0.000019 0.000201 0.000051 0.000017 -0.000019 19 20 21 22 23 1 C 0.003887 0.006764 -0.001153 0.000506 0.000351 2 H -0.001144 -0.000708 0.000492 -0.000104 -0.000076 3 H -0.000441 0.000435 -0.000021 -0.000005 -0.000008 4 H 0.003878 0.000628 -0.000431 0.000049 0.000043 5 C -0.009483 -0.005215 0.003907 -0.001665 -0.000966 6 C -0.016026 0.051338 -0.028240 0.005805 0.000369 7 H -0.003484 0.010802 -0.004908 0.000159 0.000504 8 C 0.045930 -0.176410 0.011238 -0.001951 -0.000175 9 H -0.000401 -0.028621 -0.003416 0.000532 0.000105 10 H 0.001198 -0.009306 0.005583 -0.000666 -0.000217 11 C -0.002949 0.002889 0.000791 0.000737 -0.000248 12 H -0.000288 0.000767 0.000095 -0.000527 -0.000088 13 H -0.000692 0.002440 -0.000368 0.000168 0.000031 14 H -0.000507 -0.000178 0.000210 0.000071 -0.000019 15 C -0.003796 0.009126 -0.003860 0.000342 0.000201 16 H 0.001594 -0.002614 -0.000689 0.000003 0.000051 17 H -0.000475 0.000674 0.000437 0.000112 0.000017 18 H -0.002163 0.000588 0.000187 -0.000039 -0.000019 19 O 0.084368 -0.045945 0.002279 -0.000264 -0.000033 20 O -0.045945 0.593905 -0.004018 0.000596 0.000140 21 O 0.002279 -0.004018 0.052412 -0.002377 0.000575 22 O -0.000264 0.000596 -0.002377 0.001579 -0.000304 23 H -0.000033 0.000140 0.000575 -0.000304 -0.000022 Mulliken charges and spin densities: 1 2 1 C -1.425631 0.002101 2 H 0.272769 -0.000330 3 H 0.261616 -0.001105 4 H 0.271687 0.000495 5 C 2.164614 0.029297 6 C 0.448706 -0.029485 7 H 0.309191 0.002975 8 C -0.347527 0.592861 9 H 0.452684 -0.133138 10 H 0.367541 0.003674 11 C -1.027136 0.008242 12 H 0.292076 0.022405 13 H 0.193979 0.001478 14 H 0.289633 0.007112 15 C -1.340176 -0.001592 16 H 0.277789 0.000208 17 H 0.250206 0.000063 18 H 0.255776 -0.000075 19 O -0.627373 0.055042 20 O -0.586694 0.408077 21 O -0.583391 0.028725 22 O -0.309382 0.002756 23 H 0.139042 0.000213 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.619559 0.001161 5 C 2.164614 0.029297 6 C 0.757898 -0.026511 8 C 0.020014 0.596535 11 C -0.251448 0.039237 15 C -0.556405 -0.001396 19 O -0.627373 0.055042 20 O -0.134010 0.274939 21 O -0.583391 0.028725 22 O -0.170340 0.002970 Electronic spatial extent (au): = 1526.4361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6975 Y= -2.0469 Z= -1.1354 Tot= 2.8915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1075 YY= -61.4247 ZZ= -60.2890 XY= -4.7806 XZ= 3.6271 YZ= 4.0669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8337 YY= -0.1509 ZZ= 0.9847 XY= -4.7806 XZ= 3.6271 YZ= 4.0669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9256 YYY= -16.8626 ZZZ= 0.0198 XYY= -19.2260 XXY= -13.6544 XXZ= -6.0723 XZZ= -3.2339 YZZ= -1.3018 YYZ= -5.5965 XYZ= -7.3587 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -937.7636 YYYY= -675.2159 ZZZZ= -273.5149 XXXY= 36.3545 XXXZ= 19.9952 YYYX= 39.8233 YYYZ= 14.1476 ZZZX= -4.2631 ZZZY= 2.1048 XXYY= -256.9394 XXZZ= -206.9249 YYZZ= -161.0383 XXYZ= 19.9427 YYXZ= 11.6523 ZZXY= 10.0623 N-N= 6.202674813437D+02 E-N=-2.498548447383D+03 KE= 5.340483982299D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00081 -0.91339 -0.32592 -0.30468 2 H(1) -0.00013 -0.55976 -0.19974 -0.18672 3 H(1) -0.00004 -0.19186 -0.06846 -0.06400 4 H(1) 0.00021 0.95567 0.34101 0.31878 5 C(13) -0.00136 -1.52336 -0.54357 -0.50814 6 C(13) 0.01326 14.90431 5.31823 4.97154 7 H(1) 0.00158 7.06710 2.52172 2.35733 8 C(13) 0.07091 79.72012 28.44612 26.59177 9 H(1) -0.02314 -103.43423 -36.90790 -34.50195 10 H(1) -0.00489 -21.86861 -7.80326 -7.29458 11 C(13) -0.00672 -7.55780 -2.69681 -2.52101 12 H(1) 0.01799 80.39237 28.68600 26.81601 13 H(1) 0.00202 9.01224 3.21579 3.00616 14 H(1) 0.00371 16.60466 5.92496 5.53872 15 C(13) 0.00050 0.55828 0.19921 0.18622 16 H(1) -0.00011 -0.50869 -0.18151 -0.16968 17 H(1) -0.00006 -0.28898 -0.10312 -0.09639 18 H(1) 0.00071 3.17879 1.13427 1.06033 19 O(17) 0.02232 -13.52838 -4.82726 -4.51258 20 O(17) 0.03485 -21.12485 -7.53787 -7.04649 21 O(17) 0.02993 -18.14094 -6.47314 -6.05117 22 O(17) 0.00009 -0.05746 -0.02050 -0.01917 23 H(1) -0.00007 -0.30496 -0.10882 -0.10172 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001336 0.001672 -0.000336 2 Atom -0.001174 0.002763 -0.001590 3 Atom -0.001389 0.000689 0.000701 4 Atom -0.000177 0.001761 -0.001584 5 Atom 0.041292 -0.011541 -0.029752 6 Atom 0.000858 -0.002318 0.001459 7 Atom -0.004110 0.001202 0.002907 8 Atom 0.327371 0.010308 -0.337679 9 Atom 0.185265 -0.071113 -0.114151 10 Atom -0.012807 -0.028645 0.041452 11 Atom 0.025952 -0.014491 -0.011461 12 Atom 0.007201 -0.002601 -0.004599 13 Atom 0.003217 0.004086 -0.007303 14 Atom -0.003281 -0.004381 0.007662 15 Atom -0.003224 0.000554 0.002669 16 Atom -0.001975 -0.000038 0.002013 17 Atom -0.001341 0.002659 -0.001318 18 Atom 0.000664 0.001094 -0.001758 19 Atom 0.363125 -0.169181 -0.193944 20 Atom 1.800066 -0.872610 -0.927456 21 Atom -0.064582 0.147757 -0.083175 22 Atom 0.002222 0.003603 -0.005825 23 Atom -0.000002 0.001939 -0.001937 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001428 -0.001910 0.002705 2 Atom -0.001241 -0.000576 0.001889 3 Atom -0.001020 -0.001358 0.003392 4 Atom -0.002477 -0.001220 0.001557 5 Atom 0.010851 -0.003219 0.003100 6 Atom -0.002142 0.009836 0.008693 7 Atom 0.001677 -0.000122 0.008784 8 Atom 0.486896 0.039549 0.031543 9 Atom 0.104841 -0.012317 0.002589 10 Atom 0.020282 -0.014087 -0.004796 11 Atom -0.000805 0.015867 -0.003345 12 Atom 0.001348 0.005669 -0.001520 13 Atom -0.009139 0.001031 -0.001325 14 Atom -0.002038 0.006229 -0.006532 15 Atom -0.002539 0.005320 -0.003546 16 Atom -0.002052 0.003301 -0.006806 17 Atom -0.001577 0.001006 -0.003046 18 Atom -0.003417 0.001989 -0.002745 19 Atom -0.060082 0.096786 -0.043044 20 Atom 0.464033 0.169945 0.034925 21 Atom -0.012892 -0.004972 -0.016896 22 Atom 0.015826 -0.007183 0.000724 23 Atom 0.002422 0.000951 0.001571 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.393 -0.140 -0.131 0.6666 -0.2132 0.7143 1 C(13) Bbb -0.0015 -0.205 -0.073 -0.068 0.6479 0.6395 -0.4138 Bcc 0.0045 0.597 0.213 0.199 -0.3685 0.7387 0.5644 Baa -0.0023 -1.232 -0.440 -0.411 0.1288 -0.3183 0.9392 2 H(1) Bbb -0.0015 -0.817 -0.291 -0.272 0.9563 0.2907 -0.0327 Bcc 0.0038 2.049 0.731 0.683 -0.2626 0.9023 0.3418 Baa -0.0028 -1.471 -0.525 -0.491 0.2415 -0.6436 0.7263 3 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.9315 0.3636 0.0125 Bcc 0.0046 2.434 0.869 0.812 -0.2722 0.6735 0.6873 Baa -0.0023 -1.227 -0.438 -0.409 0.4011 -0.1042 0.9101 4 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.7409 0.6212 -0.2554 Bcc 0.0041 2.206 0.787 0.736 -0.5387 0.7767 0.3264 Baa -0.0306 -4.111 -1.467 -1.371 0.0740 -0.2007 0.9769 5 C(13) Bbb -0.0129 -1.730 -0.617 -0.577 -0.1799 0.9608 0.2110 Bcc 0.0435 5.840 2.084 1.948 0.9809 0.1913 -0.0350 Baa -0.0140 -1.881 -0.671 -0.627 -0.5082 -0.5717 0.6441 6 C(13) Bbb 0.0012 0.162 0.058 0.054 -0.6579 0.7404 0.1380 Bcc 0.0128 1.719 0.613 0.573 0.5558 0.3537 0.7524 Baa -0.0073 -3.908 -1.395 -1.304 -0.3866 0.6975 -0.6034 7 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.9197 0.2425 -0.3089 Bcc 0.0110 5.843 2.085 1.949 0.0691 0.6743 0.7352 Baa -0.3444 -46.221 -16.493 -15.418 -0.4989 0.7267 -0.4721 8 C(13) Bbb -0.3390 -45.484 -16.230 -15.172 -0.3130 0.3569 0.8801 Bcc 0.6834 91.705 32.723 30.590 0.8081 0.5869 0.0494 Baa -0.1187 -63.348 -22.604 -21.131 0.2069 -0.5013 0.8402 9 H(1) Bbb -0.1043 -55.644 -19.855 -18.561 -0.2658 0.7977 0.5414 Bcc 0.2230 118.992 42.459 39.692 0.9416 0.3353 -0.0318 Baa -0.0427 -22.782 -8.129 -7.599 -0.5768 0.8153 -0.0501 10 H(1) Bbb -0.0035 -1.860 -0.664 -0.620 0.7696 0.5630 0.3013 Bcc 0.0462 24.642 8.793 8.220 -0.2739 -0.1353 0.9522 Baa -0.0191 -2.562 -0.914 -0.855 -0.2724 0.5341 0.8004 11 C(13) Bbb -0.0128 -1.712 -0.611 -0.571 0.2181 0.8444 -0.4893 Bcc 0.0319 4.275 1.525 1.426 0.9371 -0.0413 0.3465 Baa -0.0076 -4.063 -1.450 -1.355 -0.3619 0.3582 0.8607 12 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.0820 0.9319 -0.3533 Bcc 0.0095 5.080 1.813 1.695 0.9286 0.0573 0.3666 Baa -0.0075 -3.978 -1.419 -1.327 0.0051 0.1180 0.9930 13 H(1) Bbb -0.0055 -2.926 -1.044 -0.976 0.7264 0.6820 -0.0848 Bcc 0.0129 6.904 2.463 2.303 -0.6872 0.7218 -0.0823 Baa -0.0075 -3.982 -1.421 -1.328 -0.3266 0.8113 0.4848 14 H(1) Bbb -0.0057 -3.019 -1.077 -1.007 0.8698 0.4587 -0.1818 Bcc 0.0131 7.001 2.498 2.335 0.3699 -0.3624 0.8555 Baa -0.0064 -0.857 -0.306 -0.286 0.8720 0.0716 -0.4842 15 C(13) Bbb -0.0019 -0.251 -0.090 -0.084 0.1848 0.8678 0.4612 Bcc 0.0083 1.108 0.395 0.370 0.4533 -0.4917 0.7435 Baa -0.0060 -3.210 -1.145 -1.071 -0.1964 0.7066 0.6798 16 H(1) Bbb -0.0032 -1.696 -0.605 -0.566 0.9248 0.3639 -0.1110 Bcc 0.0092 4.905 1.750 1.636 0.3258 -0.6069 0.7250 Baa -0.0030 -1.591 -0.568 -0.531 -0.1140 0.4472 0.8872 17 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 0.9509 0.3078 -0.0330 Bcc 0.0049 2.598 0.927 0.866 -0.2879 0.8398 -0.4603 Baa -0.0034 -1.830 -0.653 -0.610 0.0470 0.5440 0.8378 18 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 0.7912 0.4917 -0.3637 Bcc 0.0058 3.096 1.105 1.033 -0.6098 0.6799 -0.4073 Baa -0.2299 16.639 5.937 5.550 -0.0865 0.5175 0.8513 19 O(17) Bbb -0.1575 11.394 4.066 3.801 0.1900 0.8474 -0.4958 Bcc 0.3874 -28.033 -10.003 -9.351 0.9780 -0.1188 0.1716 Baa -0.9534 68.985 24.616 23.011 -0.1316 0.9180 -0.3740 20 O(17) Bbb -0.9356 67.702 24.158 22.583 -0.1185 0.3600 0.9254 Bcc 1.8890 -136.688 -48.774 -45.594 0.9842 0.1661 0.0614 Baa -0.0861 6.228 2.222 2.077 0.2723 0.0843 0.9585 21 O(17) Bbb -0.0636 4.605 1.643 1.536 0.9604 0.0365 -0.2761 Bcc 0.1497 -10.833 -3.866 -3.614 -0.0583 0.9958 -0.0710 Baa -0.0162 1.174 0.419 0.392 0.6679 -0.5514 0.4999 22 O(17) Bbb -0.0033 0.242 0.086 0.081 -0.2454 0.4709 0.8474 Bcc 0.0196 -1.416 -0.505 -0.472 0.7027 0.6886 -0.1792 Baa -0.0025 -1.334 -0.476 -0.445 -0.0760 -0.2955 0.9523 23 H(1) Bbb -0.0016 -0.870 -0.311 -0.290 0.8430 -0.5292 -0.0970 Bcc 0.0041 2.205 0.787 0.735 0.5326 0.7954 0.2893 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.6312582834,-1.37083964,-1.1057310243\H,1.1812100759,-2 .3441589532,-0.9180624172\H,1.4035149078,-1.0670916222,-2.1271073279\H ,2.7115662455,-1.4584694675,-1.0011378169\C,1.0896643504,-0.356048126, -0.1148275502\C,-0.4653708872,-0.2500133311,-0.2309070707\H,-0.7112319 781,-0.2797869062,-1.2974718078\C,-1.0185645403,1.0126597042,0.3817683 099\H,0.1068969802,1.7312710431,0.4380439682\H,-1.2680731333,0.8903829 78,1.4334888462\C,-2.0031874567,1.8103595638,-0.4230314559\H,-2.930081 7454,1.2421864365,-0.5452030738\H,-2.2464721978,2.753180068,0.06406130 34\H,-1.6114915074,2.028526896,-1.4173549969\C,1.5504850907,-0.6549012 283,1.3042971056\H,1.1167999463,0.0308855024,2.026936102\H,1.268911611 3,-1.669672526,1.5773884204\H,2.6349229293,-0.5620531681,1.3502410889\ O,1.5819103951,0.8983553191,-0.5877234906\O,1.2758778454,1.9006063613, 0.3217880513\O,-0.9685717569,-1.4255245739,0.3928751101\O,-2.378815501 7,-1.4582027591,0.1916731867\H,-2.4608939565,-2.1612215708,-0.46088646 06\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1377585\S2=0.758511\S2- 1=0.\S2A=0.750041\RMSD=8.053e-09\RMSF=5.176e-06\Dipole=-0.6703669,-0.8 129007,-0.4288458\Quadrupole=-0.5317222,-0.0609173,0.5926396,-3.486285 2,2.7442623,3.0837554\PG=C01 [X(C6H13O4)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 8 days 0 hours 44 minutes 56.4 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 06:49:28 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-mhp-avtz-16ooh-15-ts17.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6312582834,-1.37083964,-1.1057310243 H,0,1.1812100759,-2.3441589532,-0.9180624172 H,0,1.4035149078,-1.0670916222,-2.1271073279 H,0,2.7115662455,-1.4584694675,-1.0011378169 C,0,1.0896643504,-0.356048126,-0.1148275502 C,0,-0.4653708872,-0.2500133311,-0.2309070707 H,0,-0.7112319781,-0.2797869062,-1.2974718078 C,0,-1.0185645403,1.0126597042,0.3817683099 H,0,0.1068969802,1.7312710431,0.4380439682 H,0,-1.2680731333,0.890382978,1.4334888462 C,0,-2.0031874567,1.8103595638,-0.4230314559 H,0,-2.9300817454,1.2421864365,-0.5452030738 H,0,-2.2464721978,2.753180068,0.0640613034 H,0,-1.6114915074,2.028526896,-1.4173549969 C,0,1.5504850907,-0.6549012283,1.3042971056 H,0,1.1167999463,0.0308855024,2.026936102 H,0,1.2689116113,-1.669672526,1.5773884204 H,0,2.6349229293,-0.5620531681,1.3502410889 O,0,1.5819103951,0.8983553191,-0.5877234906 O,0,1.2758778454,1.9006063613,0.3217880513 O,0,-0.9685717569,-1.4255245739,0.3928751101 O,0,-2.3788155017,-1.4582027591,0.1916731867 H,0,-2.4608939565,-2.1612215708,-0.4608864606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5182 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.563 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5086 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4227 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5012 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1869 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.094 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0879 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3876 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4249 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9627 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9301 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7621 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7318 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6525 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5421 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1827 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.5969 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.6771 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.3608 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.5744 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.9962 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 112.1442 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0918 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.0457 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 105.2647 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.6351 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.9774 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.5695 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 112.5002 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 117.8762 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.3165 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 109.8527 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.5232 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.0677 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.0821 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.8382 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.3536 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.0499 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.81 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 108.9082 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5699 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.3902 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.0596 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.961 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 100.2751 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 107.8839 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 101.3523 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.7862 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 67.4195 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -171.2164 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.3767 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -172.4177 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -51.0536 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.5154 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.3097 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 69.0544 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -40.8085 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -161.6626 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 75.0771 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -166.5112 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 72.6348 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -50.6255 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 71.2144 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -49.6396 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) -172.8999 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -176.4543 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -55.7165 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 63.6423 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -51.339 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 69.3987 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.2425 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 66.8074 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -172.4548 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -53.096 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -173.4435 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 70.1636 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -52.3895 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -89.9303 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 132.1072 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 150.6706 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 12.7081 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 29.191 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -108.7716 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) -173.8237 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -59.2407 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) 62.6125 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 66.7538 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -173.4365 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -52.4623 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -70.0601 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 49.7497 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 170.7239 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -52.8802 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 107.1976 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 1.631258 -1.370840 -1.105731 2 1 0 1.181210 -2.344159 -0.918062 3 1 0 1.403515 -1.067092 -2.127107 4 1 0 2.711566 -1.458469 -1.001138 5 6 0 1.089664 -0.356048 -0.114828 6 6 0 -0.465371 -0.250013 -0.230907 7 1 0 -0.711232 -0.279787 -1.297472 8 6 0 -1.018565 1.012660 0.381768 9 1 0 0.106897 1.731271 0.438044 10 1 0 -1.268073 0.890383 1.433489 11 6 0 -2.003187 1.810360 -0.423031 12 1 0 -2.930082 1.242186 -0.545203 13 1 0 -2.246472 2.753180 0.064061 14 1 0 -1.611492 2.028527 -1.417355 15 6 0 1.550485 -0.654901 1.304297 16 1 0 1.116800 0.030886 2.026936 17 1 0 1.268912 -1.669673 1.577388 18 1 0 2.634923 -0.562053 1.350241 19 8 0 1.581910 0.898355 -0.587723 20 8 0 1.275878 1.900606 0.321788 21 8 0 -0.968572 -1.425525 0.392875 22 8 0 -2.378816 -1.458203 0.191673 23 1 0 -2.460894 -2.161222 -0.460886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088629 0.000000 3 H 1.089651 1.772600 0.000000 4 H 1.088891 1.770124 1.769741 0.000000 5 C 1.518228 2.146195 2.157164 2.152079 0.000000 6 C 2.533263 2.751156 2.784946 3.485190 1.562963 7 H 2.591220 2.826114 2.404225 3.632169 2.155850 8 C 3.862031 4.218625 4.060331 4.683245 2.562147 9 H 3.785500 4.427449 4.011490 4.362338 2.372425 10 H 4.468432 4.689461 4.862811 5.223222 3.083796 11 C 4.878043 5.257896 4.773806 5.766138 3.788673 12 H 5.286579 5.468420 5.158997 6.271332 4.347176 13 H 5.780376 6.220646 5.719974 6.592024 4.563892 14 H 4.708315 5.212375 4.379140 5.569669 3.831321 15 C 2.515418 2.815819 3.459196 2.703491 1.521704 16 H 3.470318 3.783913 4.306255 3.732384 2.176604 17 H 2.723917 2.586484 3.755597 2.962205 2.149729 18 H 2.773676 3.230230 3.723356 2.517622 2.139320 19 O 2.328092 3.283837 2.502900 2.646064 1.428098 20 O 3.586985 4.423146 3.849755 3.885193 2.306035 21 O 3.001321 2.680300 3.479308 3.935451 2.374422 22 O 4.215635 3.832781 4.453733 5.228268 3.652265 23 H 4.217373 3.675241 4.348226 5.247864 3.998109 6 7 8 9 10 6 C 0.000000 7 H 1.094940 0.000000 8 C 1.508555 2.141196 0.000000 9 H 2.168058 2.779515 1.336500 0.000000 10 H 2.171416 3.022832 1.087806 1.894346 0.000000 11 C 2.578164 2.608162 1.501170 2.280386 2.198503 12 H 2.898317 2.793851 2.136786 3.229430 2.607923 13 H 3.504069 3.661915 2.153626 2.592780 2.510500 14 H 2.813005 2.480555 2.149510 2.546316 3.088789 15 C 2.566021 3.467748 3.198724 2.920301 3.216965 16 H 2.771286 3.806561 2.868839 2.536887 2.603562 17 H 2.879774 3.757336 3.722494 3.770252 3.607060 18 H 3.494169 4.276308 4.094586 3.533038 4.165319 19 O 2.374327 2.673998 2.777670 1.980306 3.493962 20 O 2.821805 3.365223 2.460998 1.186889 2.954339 21 O 1.422723 2.058206 2.438722 3.335271 2.556561 22 O 2.302079 2.527262 2.826938 4.051198 2.879533 23 H 2.772674 2.702034 3.586628 4.749013 3.784676 11 12 13 14 15 11 C 0.000000 12 H 1.094020 0.000000 13 H 1.088741 1.766813 0.000000 14 H 1.090735 1.765690 1.767178 0.000000 15 C 4.657227 5.205293 5.250723 4.960471 0.000000 16 H 4.347780 4.945746 4.751354 4.826726 1.086551 17 H 5.178700 5.533160 5.848907 5.562543 1.087945 18 H 5.503172 6.149574 6.039292 5.692339 1.089375 19 O 3.702945 4.525274 4.303686 3.487605 2.448129 20 O 3.363803 4.344570 3.633215 3.373112 2.751609 21 O 3.493863 3.441540 4.382091 3.952310 2.787507 22 O 3.347007 2.852890 4.215394 3.915998 4.162046 23 H 3.998048 3.436631 4.947008 4.380674 4.634224 16 17 18 19 20 16 H 0.000000 17 H 1.765539 0.000000 18 H 1.764707 1.773247 0.000000 19 O 2.793792 3.373491 2.645248 0.000000 20 O 2.535486 3.784636 2.994898 1.387579 0.000000 21 O 3.023253 2.543425 3.827180 3.587053 4.013198 22 O 4.219585 3.907792 5.223307 4.674203 4.965412 23 H 4.877959 4.278742 5.639581 5.071624 5.574450 21 22 23 21 O 0.000000 22 O 1.424899 0.000000 23 H 1.870076 0.962708 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1.640127 -1.357791 -1.109627 2 1 0 1.184708 -2.331793 -0.939258 3 1 0 1.425555 -1.040814 -2.129836 4 1 0 2.718821 -1.450366 -0.993300 5 6 0 1.090076 -0.353344 -0.112859 6 6 0 -0.463112 -0.240609 -0.246080 7 1 0 -0.696348 -0.256514 -1.315773 8 6 0 -1.019449 1.016359 0.375415 9 1 0 0.107596 1.730397 0.453850 10 1 0 -1.281864 0.882093 1.422522 11 6 0 -1.991814 1.827177 -0.431178 12 1 0 -2.919032 1.263695 -0.571298 13 1 0 -2.237811 2.764799 0.064512 14 1 0 -1.587594 2.056142 -1.418033 15 6 0 1.532986 -0.671078 1.307866 16 1 0 1.092960 0.007301 2.033657 17 1 0 1.244877 -1.688146 1.565138 18 1 0 2.617096 -0.582488 1.367813 19 8 0 1.592003 0.905061 -0.564469 20 8 0 1.278424 1.897162 0.353562 21 8 0 -0.977533 -1.421935 0.357230 22 8 0 -2.385379 -1.447354 0.138918 23 1 0 -2.461968 -2.142065 -0.523138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5799549 1.1743113 0.8309898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2831455584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 620.2674813437 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts17.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 = 0.7585 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) = -537.137758467 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12113509D+03 **** Warning!!: The largest beta MO coefficient is 0.12874648D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.94D+01 3.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D+01 4.29D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 9.58D-01 1.72D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.12D-02 1.71D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.89D-04 1.32D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.31D-06 1.35D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.44D-08 1.37D-05. 53 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.65D-10 1.38D-06. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.80D-12 1.73D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.23D-14 1.70D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-15 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 549 with 72 vectors. Isotropic polarizability for W= 0.000000 100.80 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32833 -19.32365 -19.31999 -19.30764 -10.36398 Alpha occ. eigenvalues -- -10.35564 -10.31194 -10.28764 -10.28543 -10.27716 Alpha occ. eigenvalues -- -1.25285 -1.24671 -1.03920 -0.99782 -0.90637 Alpha occ. eigenvalues -- -0.86749 -0.80122 -0.79158 -0.71220 -0.68415 Alpha occ. eigenvalues -- -0.63698 -0.61147 -0.59619 -0.57648 -0.56384 Alpha occ. eigenvalues -- -0.54428 -0.54067 -0.50972 -0.50384 -0.49256 Alpha occ. eigenvalues -- -0.48194 -0.47632 -0.46688 -0.45691 -0.44513 Alpha occ. eigenvalues -- -0.43016 -0.41621 -0.40397 -0.37144 -0.34982 Alpha occ. eigenvalues -- -0.30623 Alpha virt. eigenvalues -- 0.02507 0.03454 0.03773 0.04028 0.05174 Alpha virt. eigenvalues -- 0.05316 0.05579 0.05864 0.06526 0.07595 Alpha virt. eigenvalues -- 0.07710 0.08104 0.08274 0.09217 0.09797 Alpha virt. eigenvalues -- 0.10734 0.11234 0.11603 0.12254 0.12363 Alpha virt. eigenvalues -- 0.12742 0.13149 0.13484 0.13842 0.14035 Alpha virt. eigenvalues -- 0.14629 0.14799 0.15314 0.15420 0.15657 Alpha virt. eigenvalues -- 0.16368 0.16762 0.17807 0.18094 0.18469 Alpha virt. eigenvalues -- 0.18581 0.19094 0.19952 0.20568 0.21202 Alpha virt. eigenvalues -- 0.21578 0.22101 0.22831 0.22989 0.23330 Alpha virt. eigenvalues -- 0.23723 0.24026 0.24929 0.24969 0.25222 Alpha virt. eigenvalues -- 0.25733 0.26507 0.26863 0.27641 0.27937 Alpha virt. eigenvalues -- 0.28462 0.28673 0.28974 0.29582 0.30165 Alpha virt. eigenvalues -- 0.30732 0.31129 0.31673 0.32173 0.32272 Alpha virt. eigenvalues -- 0.32980 0.33353 0.34057 0.34356 0.34815 Alpha virt. eigenvalues -- 0.35288 0.35727 0.36145 0.36678 0.37103 Alpha virt. eigenvalues -- 0.37528 0.37794 0.38349 0.38750 0.39243 Alpha virt. eigenvalues -- 0.39462 0.40036 0.40151 0.40522 0.40550 Alpha virt. eigenvalues -- 0.41683 0.42014 0.42037 0.42646 0.43022 Alpha virt. eigenvalues -- 0.43407 0.43645 0.44574 0.45168 0.45506 Alpha virt. eigenvalues -- 0.45654 0.46339 0.46560 0.46867 0.47045 Alpha virt. eigenvalues -- 0.47375 0.47729 0.48578 0.48767 0.49434 Alpha virt. eigenvalues -- 0.50065 0.50605 0.51340 0.51566 0.52119 Alpha virt. eigenvalues -- 0.52278 0.52512 0.53349 0.53759 0.54367 Alpha virt. eigenvalues -- 0.54722 0.55268 0.55536 0.56177 0.56251 Alpha virt. eigenvalues -- 0.57264 0.57413 0.57788 0.58198 0.59312 Alpha virt. eigenvalues -- 0.60005 0.60244 0.60461 0.60692 0.61988 Alpha virt. eigenvalues -- 0.62259 0.62985 0.63303 0.63922 0.64503 Alpha virt. eigenvalues -- 0.65567 0.66309 0.67099 0.67617 0.68005 Alpha virt. eigenvalues -- 0.68819 0.69576 0.70409 0.71445 0.71727 Alpha virt. eigenvalues -- 0.71926 0.73297 0.74127 0.74410 0.74783 Alpha virt. eigenvalues -- 0.75830 0.76392 0.76841 0.77270 0.78441 Alpha virt. eigenvalues -- 0.78934 0.79377 0.79896 0.80326 0.80448 Alpha virt. eigenvalues -- 0.81650 0.82245 0.82622 0.83223 0.83922 Alpha virt. eigenvalues -- 0.84167 0.85130 0.85262 0.85916 0.86889 Alpha virt. eigenvalues -- 0.87366 0.88225 0.88493 0.89028 0.89882 Alpha virt. eigenvalues -- 0.90023 0.90650 0.91138 0.91625 0.92291 Alpha virt. eigenvalues -- 0.92738 0.93410 0.93512 0.93786 0.94542 Alpha virt. eigenvalues -- 0.95200 0.95747 0.96554 0.97184 0.97507 Alpha virt. eigenvalues -- 0.97599 0.98351 0.98717 0.99156 0.99977 Alpha virt. eigenvalues -- 1.00749 1.01657 1.02044 1.02587 1.02771 Alpha virt. eigenvalues -- 1.03295 1.03949 1.04572 1.04923 1.05804 Alpha virt. eigenvalues -- 1.06433 1.07398 1.08200 1.08817 1.09433 Alpha virt. eigenvalues -- 1.09897 1.10191 1.11214 1.11990 1.12439 Alpha virt. eigenvalues -- 1.13022 1.13563 1.14174 1.14870 1.15278 Alpha virt. eigenvalues -- 1.15521 1.16900 1.17713 1.18351 1.18761 Alpha virt. eigenvalues -- 1.19162 1.19674 1.20533 1.20738 1.21510 Alpha virt. eigenvalues -- 1.22013 1.22576 1.22908 1.23797 1.25230 Alpha virt. eigenvalues -- 1.26572 1.27367 1.28068 1.28676 1.28906 Alpha virt. eigenvalues -- 1.29349 1.30804 1.31210 1.31904 1.32962 Alpha virt. eigenvalues -- 1.33342 1.34081 1.34744 1.35361 1.36169 Alpha virt. eigenvalues -- 1.36791 1.37319 1.37608 1.38553 1.39723 Alpha virt. eigenvalues -- 1.40644 1.41193 1.41566 1.42567 1.43316 Alpha virt. eigenvalues -- 1.43463 1.44239 1.44661 1.45560 1.46489 Alpha virt. eigenvalues -- 1.47432 1.48018 1.48669 1.49391 1.49636 Alpha virt. eigenvalues -- 1.50460 1.51246 1.51356 1.51953 1.53261 Alpha virt. eigenvalues -- 1.54502 1.55096 1.55531 1.55763 1.56415 Alpha virt. eigenvalues -- 1.57324 1.58049 1.58443 1.58935 1.59398 Alpha virt. eigenvalues -- 1.59938 1.60680 1.60945 1.61726 1.62461 Alpha virt. eigenvalues -- 1.63577 1.64049 1.64282 1.64799 1.65483 Alpha virt. eigenvalues -- 1.66492 1.66641 1.67097 1.67641 1.68832 Alpha virt. eigenvalues -- 1.69387 1.70541 1.71074 1.71426 1.71739 Alpha virt. eigenvalues -- 1.73155 1.73985 1.74338 1.74473 1.75342 Alpha virt. eigenvalues -- 1.76980 1.77277 1.77948 1.78480 1.78959 Alpha virt. eigenvalues -- 1.79657 1.80677 1.81538 1.81985 1.83083 Alpha virt. eigenvalues -- 1.84358 1.84557 1.85039 1.85718 1.86745 Alpha virt. eigenvalues -- 1.88450 1.88792 1.89512 1.90249 1.90737 Alpha virt. eigenvalues -- 1.91402 1.92614 1.93327 1.93798 1.94216 Alpha virt. eigenvalues -- 1.95566 1.95956 1.96728 1.98825 1.99531 Alpha virt. eigenvalues -- 1.99795 2.01260 2.02295 2.02528 2.03175 Alpha virt. eigenvalues -- 2.05904 2.06418 2.07239 2.08283 2.09473 Alpha virt. eigenvalues -- 2.10430 2.11262 2.11458 2.12028 2.12251 Alpha virt. eigenvalues -- 2.13589 2.14869 2.15330 2.15830 2.17692 Alpha virt. eigenvalues -- 2.18831 2.19771 2.20266 2.21667 2.22030 Alpha virt. eigenvalues -- 2.22341 2.23258 2.24725 2.25547 2.25901 Alpha virt. eigenvalues -- 2.26830 2.27385 2.28080 2.30192 2.31429 Alpha virt. eigenvalues -- 2.33116 2.33402 2.34142 2.35280 2.36723 Alpha virt. eigenvalues -- 2.38010 2.38222 2.40422 2.41753 2.42182 Alpha virt. eigenvalues -- 2.43884 2.44397 2.45127 2.46945 2.47781 Alpha virt. eigenvalues -- 2.48024 2.50652 2.51259 2.52596 2.54593 Alpha virt. eigenvalues -- 2.55920 2.57813 2.59226 2.60962 2.62797 Alpha virt. eigenvalues -- 2.63862 2.64538 2.67246 2.67875 2.68566 Alpha virt. eigenvalues -- 2.71300 2.72669 2.73578 2.75896 2.76263 Alpha virt. eigenvalues -- 2.78027 2.80996 2.81391 2.83712 2.84362 Alpha virt. eigenvalues -- 2.85729 2.88570 2.90531 2.91352 2.93116 Alpha virt. eigenvalues -- 2.93941 2.95138 2.96848 2.98027 3.00187 Alpha virt. eigenvalues -- 3.01270 3.01430 3.05565 3.08124 3.08552 Alpha virt. eigenvalues -- 3.11337 3.13300 3.14816 3.18193 3.19168 Alpha virt. eigenvalues -- 3.20062 3.21530 3.23436 3.25007 3.25703 Alpha virt. eigenvalues -- 3.27837 3.27932 3.29625 3.30726 3.33089 Alpha virt. eigenvalues -- 3.35133 3.35438 3.38608 3.39638 3.40264 Alpha virt. eigenvalues -- 3.41859 3.42706 3.44272 3.44975 3.45534 Alpha virt. eigenvalues -- 3.45542 3.46924 3.47808 3.48277 3.50304 Alpha virt. eigenvalues -- 3.51802 3.52801 3.53367 3.54179 3.55246 Alpha virt. eigenvalues -- 3.57064 3.58268 3.59662 3.61025 3.62118 Alpha virt. eigenvalues -- 3.62191 3.62920 3.64580 3.65480 3.66666 Alpha virt. eigenvalues -- 3.67270 3.68217 3.69353 3.70107 3.71513 Alpha virt. eigenvalues -- 3.71969 3.72694 3.73304 3.74192 3.75213 Alpha virt. eigenvalues -- 3.76827 3.77126 3.77817 3.80304 3.81356 Alpha virt. eigenvalues -- 3.81694 3.83790 3.84043 3.86340 3.86727 Alpha virt. eigenvalues -- 3.90009 3.90399 3.91354 3.92638 3.93585 Alpha virt. eigenvalues -- 3.94221 3.95232 3.96188 3.97661 3.97933 Alpha virt. eigenvalues -- 3.99806 4.00449 4.01795 4.02868 4.03330 Alpha virt. eigenvalues -- 4.04507 4.06019 4.06846 4.08203 4.09550 Alpha virt. eigenvalues -- 4.10084 4.11835 4.12157 4.14086 4.14229 Alpha virt. eigenvalues -- 4.15205 4.15731 4.17112 4.19827 4.20480 Alpha virt. eigenvalues -- 4.21377 4.22833 4.24324 4.25055 4.26463 Alpha virt. eigenvalues -- 4.27062 4.28393 4.29053 4.30326 4.30987 Alpha virt. eigenvalues -- 4.32868 4.35027 4.36514 4.37373 4.39474 Alpha virt. eigenvalues -- 4.40901 4.41547 4.43501 4.44757 4.45590 Alpha virt. eigenvalues -- 4.47348 4.47755 4.49620 4.52369 4.52569 Alpha virt. eigenvalues -- 4.53715 4.55386 4.56471 4.58567 4.58621 Alpha virt. eigenvalues -- 4.58874 4.61472 4.62023 4.63266 4.63616 Alpha virt. eigenvalues -- 4.64440 4.65015 4.66524 4.68229 4.69761 Alpha virt. eigenvalues -- 4.70434 4.72597 4.73079 4.74605 4.77856 Alpha virt. eigenvalues -- 4.78745 4.79642 4.82465 4.82863 4.85004 Alpha virt. eigenvalues -- 4.86119 4.88558 4.88860 4.91255 4.92916 Alpha virt. eigenvalues -- 4.93678 4.94969 4.96252 4.98151 4.99960 Alpha virt. eigenvalues -- 5.02674 5.02710 5.04096 5.05798 5.06801 Alpha virt. eigenvalues -- 5.07014 5.08322 5.10146 5.10315 5.12379 Alpha virt. eigenvalues -- 5.14305 5.14890 5.15713 5.17189 5.18351 Alpha virt. eigenvalues -- 5.19276 5.20607 5.21475 5.24550 5.25315 Alpha virt. eigenvalues -- 5.26205 5.28553 5.28686 5.30896 5.31976 Alpha virt. eigenvalues -- 5.32890 5.34429 5.37869 5.38296 5.40437 Alpha virt. eigenvalues -- 5.41806 5.42300 5.43008 5.45805 5.46764 Alpha virt. eigenvalues -- 5.51009 5.51870 5.52476 5.54860 5.57684 Alpha virt. eigenvalues -- 5.59892 5.61684 5.63395 5.66877 5.68938 Alpha virt. eigenvalues -- 5.70557 5.76051 5.77672 5.81135 5.84794 Alpha virt. eigenvalues -- 5.85735 5.85976 5.89958 5.90761 5.94235 Alpha virt. eigenvalues -- 5.94631 5.97578 5.99205 6.01771 6.04720 Alpha virt. eigenvalues -- 6.07387 6.08044 6.11542 6.13376 6.17655 Alpha virt. eigenvalues -- 6.19125 6.29451 6.30735 6.33973 6.37520 Alpha virt. eigenvalues -- 6.41514 6.45255 6.46625 6.50724 6.51626 Alpha virt. eigenvalues -- 6.54177 6.58515 6.59449 6.60205 6.62451 Alpha virt. eigenvalues -- 6.65372 6.67564 6.68028 6.70116 6.73243 Alpha virt. eigenvalues -- 6.75917 6.76341 6.78162 6.79959 6.83733 Alpha virt. eigenvalues -- 6.86141 6.91449 6.94525 6.95643 6.98356 Alpha virt. eigenvalues -- 7.02414 7.03971 7.05986 7.09055 7.09410 Alpha virt. eigenvalues -- 7.11792 7.15229 7.16124 7.18405 7.20845 Alpha virt. eigenvalues -- 7.25394 7.26369 7.30583 7.36890 7.44781 Alpha virt. eigenvalues -- 7.49656 7.50524 7.59714 7.63447 7.67488 Alpha virt. eigenvalues -- 7.76004 7.85563 7.89069 8.03594 8.10057 Alpha virt. eigenvalues -- 8.26754 8.38270 8.51044 14.58860 15.24776 Alpha virt. eigenvalues -- 15.84357 16.07342 17.37507 17.76929 18.13508 Alpha virt. eigenvalues -- 18.52327 18.89654 19.69291 Beta occ. eigenvalues -- -19.32740 -19.32363 -19.31834 -19.29664 -10.36362 Beta occ. eigenvalues -- -10.35582 -10.30463 -10.28776 -10.28545 -10.27712 Beta occ. eigenvalues -- -1.25082 -1.23445 -1.03668 -0.98142 -0.89440 Beta occ. eigenvalues -- -0.86076 -0.80073 -0.78921 -0.70093 -0.67506 Beta occ. eigenvalues -- -0.63393 -0.60255 -0.59093 -0.56722 -0.56090 Beta occ. eigenvalues -- -0.53964 -0.52457 -0.50153 -0.49627 -0.49059 Beta occ. eigenvalues -- -0.47867 -0.47496 -0.46426 -0.45240 -0.43360 Beta occ. eigenvalues -- -0.42149 -0.40334 -0.39693 -0.36733 -0.33275 Beta virt. eigenvalues -- -0.04584 0.02552 0.03550 0.03822 0.04055 Beta virt. eigenvalues -- 0.05248 0.05378 0.05638 0.05963 0.06589 Beta virt. eigenvalues -- 0.07634 0.07780 0.08182 0.08387 0.09350 Beta virt. eigenvalues -- 0.09867 0.10809 0.11361 0.11676 0.12311 Beta virt. eigenvalues -- 0.12437 0.12826 0.13215 0.13697 0.13973 Beta virt. eigenvalues -- 0.14121 0.14698 0.14925 0.15403 0.15501 Beta virt. eigenvalues -- 0.15821 0.16460 0.16896 0.17897 0.18179 Beta virt. eigenvalues -- 0.18551 0.18668 0.19213 0.20141 0.20728 Beta virt. eigenvalues -- 0.21297 0.21830 0.22222 0.22958 0.23079 Beta virt. eigenvalues -- 0.23493 0.23821 0.24212 0.25030 0.25101 Beta virt. eigenvalues -- 0.25382 0.25926 0.26653 0.26952 0.27704 Beta virt. eigenvalues -- 0.28061 0.28588 0.28791 0.29186 0.29681 Beta virt. eigenvalues -- 0.30410 0.30923 0.31295 0.31763 0.32258 Beta virt. eigenvalues -- 0.32397 0.33102 0.33461 0.34118 0.34433 Beta virt. eigenvalues -- 0.34996 0.35337 0.35984 0.36283 0.36794 Beta virt. eigenvalues -- 0.37201 0.37609 0.37850 0.38507 0.38885 Beta virt. eigenvalues -- 0.39369 0.39605 0.40126 0.40290 0.40616 Beta virt. eigenvalues -- 0.40694 0.41764 0.42075 0.42201 0.42869 Beta virt. eigenvalues -- 0.43277 0.43559 0.43769 0.44736 0.45214 Beta virt. eigenvalues -- 0.45556 0.45802 0.46440 0.46746 0.46966 Beta virt. eigenvalues -- 0.47181 0.47460 0.47840 0.48831 0.48884 Beta virt. eigenvalues -- 0.49565 0.50263 0.50762 0.51462 0.51702 Beta virt. eigenvalues -- 0.52230 0.52405 0.52660 0.53392 0.53856 Beta virt. eigenvalues -- 0.54470 0.54778 0.55467 0.55659 0.56229 Beta virt. eigenvalues -- 0.56350 0.57401 0.57534 0.57854 0.58514 Beta virt. eigenvalues -- 0.59477 0.60058 0.60354 0.60570 0.60733 Beta virt. eigenvalues -- 0.62037 0.62493 0.63186 0.63478 0.64019 Beta virt. eigenvalues -- 0.64637 0.65634 0.66392 0.67142 0.67669 Beta virt. eigenvalues -- 0.68072 0.68925 0.69769 0.70479 0.71490 Beta virt. eigenvalues -- 0.71800 0.72003 0.73363 0.74177 0.74469 Beta virt. eigenvalues -- 0.74814 0.75928 0.76452 0.76906 0.77314 Beta virt. eigenvalues -- 0.78607 0.79016 0.79466 0.79953 0.80398 Beta virt. eigenvalues -- 0.80508 0.81721 0.82322 0.82701 0.83329 Beta virt. eigenvalues -- 0.83977 0.84292 0.85217 0.85357 0.86015 Beta virt. eigenvalues -- 0.86962 0.87488 0.88353 0.88601 0.89091 Beta virt. eigenvalues -- 0.89954 0.90132 0.90715 0.91234 0.91704 Beta virt. eigenvalues -- 0.92351 0.92804 0.93506 0.93594 0.93837 Beta virt. eigenvalues -- 0.94695 0.95325 0.95813 0.96644 0.97259 Beta virt. eigenvalues -- 0.97537 0.97682 0.98461 0.98819 0.99248 Beta virt. eigenvalues -- 1.00110 1.00821 1.01695 1.02185 1.02623 Beta virt. eigenvalues -- 1.02942 1.03403 1.04053 1.04680 1.04991 Beta virt. eigenvalues -- 1.05888 1.06508 1.07515 1.08351 1.08892 Beta virt. eigenvalues -- 1.09473 1.10066 1.10285 1.11296 1.12087 Beta virt. eigenvalues -- 1.12544 1.13044 1.13704 1.14293 1.14957 Beta virt. eigenvalues -- 1.15338 1.15628 1.16940 1.17757 1.18433 Beta virt. eigenvalues -- 1.18854 1.19193 1.19761 1.20616 1.20907 Beta virt. eigenvalues -- 1.21562 1.22074 1.22660 1.22979 1.23858 Beta virt. eigenvalues -- 1.25290 1.26641 1.27416 1.28120 1.28743 Beta virt. eigenvalues -- 1.28977 1.29387 1.30832 1.31245 1.31982 Beta virt. eigenvalues -- 1.33064 1.33390 1.34202 1.34828 1.35508 Beta virt. eigenvalues -- 1.36293 1.36855 1.37378 1.37648 1.38611 Beta virt. eigenvalues -- 1.39795 1.40739 1.41280 1.41648 1.42652 Beta virt. eigenvalues -- 1.43367 1.43535 1.44299 1.44707 1.45603 Beta virt. eigenvalues -- 1.46565 1.47555 1.48107 1.48734 1.49485 Beta virt. eigenvalues -- 1.49755 1.50532 1.51313 1.51489 1.52215 Beta virt. eigenvalues -- 1.53472 1.54593 1.55211 1.55613 1.55872 Beta virt. eigenvalues -- 1.56502 1.57436 1.58133 1.58561 1.59053 Beta virt. eigenvalues -- 1.59583 1.60040 1.60847 1.61036 1.61892 Beta virt. eigenvalues -- 1.62556 1.63630 1.64121 1.64340 1.64840 Beta virt. eigenvalues -- 1.65582 1.66548 1.66742 1.67301 1.67784 Beta virt. eigenvalues -- 1.68972 1.69483 1.70626 1.71110 1.71492 Beta virt. eigenvalues -- 1.71892 1.73277 1.74099 1.74534 1.74610 Beta virt. eigenvalues -- 1.75531 1.77122 1.77488 1.78085 1.78687 Beta virt. eigenvalues -- 1.79103 1.79755 1.80795 1.81607 1.82111 Beta virt. eigenvalues -- 1.83346 1.84482 1.84742 1.85162 1.85866 Beta virt. eigenvalues -- 1.86980 1.88517 1.88963 1.89621 1.90519 Beta virt. eigenvalues -- 1.90795 1.91650 1.92716 1.93464 1.93956 Beta virt. eigenvalues -- 1.94427 1.95743 1.96201 1.96833 1.98978 Beta virt. eigenvalues -- 1.99812 1.99886 2.01406 2.02411 2.02792 Beta virt. eigenvalues -- 2.03399 2.06233 2.06542 2.07344 2.08491 Beta virt. eigenvalues -- 2.09588 2.10516 2.11366 2.11561 2.12126 Beta virt. eigenvalues -- 2.12363 2.13777 2.14968 2.15517 2.15962 Beta virt. eigenvalues -- 2.17766 2.19085 2.19999 2.20405 2.21777 Beta virt. eigenvalues -- 2.22147 2.22481 2.23562 2.24857 2.25795 Beta virt. eigenvalues -- 2.26072 2.26995 2.27523 2.28249 2.30373 Beta virt. eigenvalues -- 2.31544 2.33501 2.33758 2.34427 2.35419 Beta virt. eigenvalues -- 2.36852 2.38249 2.38397 2.40691 2.41900 Beta virt. eigenvalues -- 2.42507 2.44106 2.44565 2.45241 2.47141 Beta virt. eigenvalues -- 2.48100 2.48180 2.50917 2.51498 2.52797 Beta virt. eigenvalues -- 2.54712 2.56382 2.57946 2.59472 2.61306 Beta virt. eigenvalues -- 2.62987 2.64344 2.64940 2.67461 2.68185 Beta virt. eigenvalues -- 2.68789 2.71443 2.72871 2.73797 2.76088 Beta virt. eigenvalues -- 2.76473 2.78183 2.81222 2.81748 2.83905 Beta virt. eigenvalues -- 2.84675 2.85950 2.88732 2.90993 2.91539 Beta virt. eigenvalues -- 2.93423 2.94148 2.95406 2.97024 2.98540 Beta virt. eigenvalues -- 3.00446 3.01493 3.01696 3.05789 3.08415 Beta virt. eigenvalues -- 3.08977 3.11664 3.13536 3.15000 3.18283 Beta virt. eigenvalues -- 3.19342 3.20292 3.21819 3.23622 3.25397 Beta virt. eigenvalues -- 3.25876 3.27967 3.28161 3.29763 3.30952 Beta virt. eigenvalues -- 3.33320 3.35483 3.35614 3.38830 3.39864 Beta virt. eigenvalues -- 3.40730 3.42198 3.43000 3.44398 3.45146 Beta virt. eigenvalues -- 3.45713 3.45790 3.47082 3.48091 3.48673 Beta virt. eigenvalues -- 3.50565 3.52050 3.53030 3.53470 3.54361 Beta virt. eigenvalues -- 3.55529 3.57263 3.58458 3.59857 3.61214 Beta virt. eigenvalues -- 3.62292 3.62518 3.63237 3.64894 3.65790 Beta virt. eigenvalues -- 3.66881 3.67641 3.68420 3.69761 3.70241 Beta virt. eigenvalues -- 3.71613 3.72224 3.73036 3.73407 3.74532 Beta virt. eigenvalues -- 3.75447 3.77067 3.77309 3.78219 3.80427 Beta virt. eigenvalues -- 3.81511 3.81973 3.84016 3.84703 3.86605 Beta virt. eigenvalues -- 3.86978 3.90330 3.90627 3.91615 3.93072 Beta virt. eigenvalues -- 3.93755 3.94447 3.95430 3.96335 3.97845 Beta virt. eigenvalues -- 3.98316 4.00138 4.00763 4.01965 4.03101 Beta virt. eigenvalues -- 4.03486 4.04802 4.06175 4.07055 4.08369 Beta virt. eigenvalues -- 4.09896 4.10348 4.12085 4.12375 4.14217 Beta virt. eigenvalues -- 4.14449 4.15374 4.15983 4.17264 4.20074 Beta virt. eigenvalues -- 4.20619 4.21493 4.23290 4.24935 4.25304 Beta virt. eigenvalues -- 4.26684 4.27413 4.28656 4.29463 4.30427 Beta virt. eigenvalues -- 4.31617 4.33045 4.35288 4.36709 4.37583 Beta virt. eigenvalues -- 4.39711 4.41277 4.41774 4.43825 4.44897 Beta virt. eigenvalues -- 4.45718 4.47444 4.47826 4.49908 4.52454 Beta virt. eigenvalues -- 4.52824 4.53832 4.55591 4.56643 4.58748 Beta virt. eigenvalues -- 4.58823 4.59140 4.61653 4.62174 4.63531 Beta virt. eigenvalues -- 4.63923 4.64621 4.65393 4.66691 4.68471 Beta virt. eigenvalues -- 4.69831 4.70530 4.72832 4.73187 4.74778 Beta virt. eigenvalues -- 4.78077 4.79024 4.79810 4.82687 4.83155 Beta virt. eigenvalues -- 4.85230 4.86372 4.88678 4.89149 4.91646 Beta virt. eigenvalues -- 4.93259 4.93783 4.95112 4.96532 4.98318 Beta virt. eigenvalues -- 5.00183 5.02780 5.03044 5.04259 5.06092 Beta virt. eigenvalues -- 5.07006 5.07152 5.08570 5.10327 5.10521 Beta virt. eigenvalues -- 5.12455 5.14479 5.15036 5.15858 5.17363 Beta virt. eigenvalues -- 5.18634 5.19416 5.20780 5.21636 5.24765 Beta virt. eigenvalues -- 5.25466 5.26410 5.28642 5.28788 5.31280 Beta virt. eigenvalues -- 5.32211 5.33069 5.34556 5.38034 5.38466 Beta virt. eigenvalues -- 5.40646 5.42082 5.42441 5.43260 5.45928 Beta virt. eigenvalues -- 5.46942 5.51078 5.52223 5.52777 5.54989 Beta virt. eigenvalues -- 5.57947 5.59954 5.61839 5.63801 5.66995 Beta virt. eigenvalues -- 5.69230 5.70881 5.76471 5.78143 5.81766 Beta virt. eigenvalues -- 5.85169 5.85871 5.86317 5.90300 5.91436 Beta virt. eigenvalues -- 5.94423 5.94723 5.97708 5.99408 6.02056 Beta virt. eigenvalues -- 6.04791 6.07590 6.08214 6.11692 6.13589 Beta virt. eigenvalues -- 6.17754 6.19421 6.29965 6.30934 6.34126 Beta virt. eigenvalues -- 6.38224 6.42192 6.45440 6.47211 6.51406 Beta virt. eigenvalues -- 6.51737 6.54722 6.58787 6.59640 6.60313 Beta virt. eigenvalues -- 6.62620 6.65768 6.67968 6.68733 6.70641 Beta virt. eigenvalues -- 6.74086 6.76474 6.76842 6.78797 6.80231 Beta virt. eigenvalues -- 6.83856 6.86516 6.91741 6.94839 6.96588 Beta virt. eigenvalues -- 6.99016 7.02627 7.04311 7.06188 7.09613 Beta virt. eigenvalues -- 7.10993 7.11999 7.16018 7.16901 7.19691 Beta virt. eigenvalues -- 7.21649 7.25839 7.28649 7.31049 7.37284 Beta virt. eigenvalues -- 7.46058 7.50055 7.51592 7.60941 7.65358 Beta virt. eigenvalues -- 7.67712 7.76160 7.85772 7.90168 8.06023 Beta virt. eigenvalues -- 8.11387 8.26848 8.38353 8.51553 14.60248 Beta virt. eigenvalues -- 15.24866 15.84415 16.07574 17.37923 17.77000 Beta virt. eigenvalues -- 18.13551 18.52432 18.90207 19.69309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.302465 0.481449 0.499084 0.413926 -0.977488 0.046431 2 H 0.481449 0.401843 0.001105 -0.016600 -0.105307 0.009382 3 H 0.499084 0.001105 0.455283 -0.012950 -0.094071 -0.065699 4 H 0.413926 -0.016600 -0.012950 0.405521 -0.047334 0.002744 5 C -0.977488 -0.105307 -0.094071 -0.047334 7.519452 -1.079077 6 C 0.046431 0.009382 -0.065699 0.002744 -1.079077 7.117204 7 H -0.123156 -0.017462 -0.056305 0.004529 -0.198282 0.601728 8 C -0.053699 0.007032 0.014189 -0.006154 0.309408 -0.531829 9 H 0.007128 0.000946 0.000283 0.000334 -0.010053 0.005245 10 H -0.004841 0.000528 0.002280 -0.001053 0.056571 -0.388377 11 C 0.003920 0.000872 0.001052 -0.000292 -0.037129 0.015419 12 H 0.001200 0.000240 0.000083 0.000005 -0.000399 -0.018094 13 H 0.002131 0.000080 -0.000113 0.000044 -0.018709 0.034472 14 H -0.002180 0.000021 -0.000132 0.000025 0.028970 -0.038615 15 C -0.187078 -0.030373 -0.000891 -0.018432 -0.615831 -0.001278 16 H 0.032128 -0.000871 0.004488 0.001368 -0.106106 0.002473 17 H -0.034282 -0.001301 -0.004346 -0.001281 0.084979 0.013572 18 H -0.043558 -0.001471 -0.003665 -0.008078 -0.114388 0.005934 19 O 0.051118 0.001827 0.015537 0.004394 -0.749386 0.247983 20 O 0.011293 0.002624 -0.003179 -0.001121 -0.082815 0.155851 21 O 0.012884 -0.001865 -0.010019 0.007754 0.060124 -0.406316 22 O -0.013485 -0.004785 -0.002755 0.000735 0.023034 -0.207605 23 H 0.000240 -0.000684 -0.000876 0.000228 -0.010774 0.029747 7 8 9 10 11 12 1 C -0.123156 -0.053699 0.007128 -0.004841 0.003920 0.001200 2 H -0.017462 0.007032 0.000946 0.000528 0.000872 0.000240 3 H -0.056305 0.014189 0.000283 0.002280 0.001052 0.000083 4 H 0.004529 -0.006154 0.000334 -0.001053 -0.000292 0.000005 5 C -0.198282 0.309408 -0.010053 0.056571 -0.037129 -0.000399 6 C 0.601728 -0.531829 0.005245 -0.388377 0.015419 -0.018094 7 H 0.784569 -0.292987 -0.017730 -0.006879 0.009025 -0.015194 8 C -0.292987 6.821850 0.097207 0.458734 -0.203767 -0.012996 9 H -0.017730 0.097207 0.447476 -0.075361 0.002751 0.010683 10 H -0.006879 0.458734 -0.075361 0.810251 -0.142392 -0.012309 11 C 0.009025 -0.203767 0.002751 -0.142392 6.140908 0.392051 12 H -0.015194 -0.012996 0.010683 -0.012309 0.392051 0.356864 13 H 0.005798 -0.084096 -0.002807 -0.045894 0.506667 -0.002691 14 H -0.004513 0.046263 -0.013980 0.011788 0.328675 -0.000370 15 C 0.041382 -0.081274 -0.010793 -0.006780 -0.005910 -0.000402 16 H -0.001488 -0.006734 -0.004811 -0.004428 -0.002875 -0.000228 17 H 0.004527 -0.005186 -0.000455 -0.008408 -0.000141 -0.000278 18 H 0.002437 0.005759 -0.001005 -0.001502 -0.000057 -0.000050 19 O 0.034181 0.052131 0.036610 0.015185 0.004289 -0.000459 20 O 0.001652 -0.310189 0.059987 -0.059686 0.013513 0.001909 21 O -0.093568 0.101017 0.003576 0.062718 0.014242 -0.001415 22 O -0.008480 0.031339 0.013393 -0.029278 -0.012270 0.014345 23 H 0.037026 -0.008492 -0.001310 0.001590 -0.001415 -0.004573 13 14 15 16 17 18 1 C 0.002131 -0.002180 -0.187078 0.032128 -0.034282 -0.043558 2 H 0.000080 0.000021 -0.030373 -0.000871 -0.001301 -0.001471 3 H -0.000113 -0.000132 -0.000891 0.004488 -0.004346 -0.003665 4 H 0.000044 0.000025 -0.018432 0.001368 -0.001281 -0.008078 5 C -0.018709 0.028970 -0.615831 -0.106106 0.084979 -0.114388 6 C 0.034472 -0.038615 -0.001278 0.002473 0.013572 0.005934 7 H 0.005798 -0.004513 0.041382 -0.001488 0.004527 0.002437 8 C -0.084096 0.046263 -0.081274 -0.006734 -0.005186 0.005759 9 H -0.002807 -0.013980 -0.010793 -0.004811 -0.000455 -0.001005 10 H -0.045894 0.011788 -0.006780 -0.004428 -0.008408 -0.001502 11 C 0.506667 0.328675 -0.005910 -0.002875 -0.000141 -0.000057 12 H -0.002691 -0.000370 -0.000402 -0.000228 -0.000278 -0.000050 13 H 0.425947 -0.013160 0.000887 0.000472 0.000021 -0.000062 14 H -0.013160 0.371763 -0.003424 -0.000890 -0.000075 -0.000167 15 C 0.000887 -0.003424 6.902356 0.444598 0.335669 0.493955 16 H 0.000472 -0.000890 0.444598 0.376356 -0.013294 -0.009625 17 H 0.000021 -0.000075 0.335669 -0.013294 0.397788 -0.002454 18 H -0.000062 -0.000167 0.493955 -0.009625 -0.002454 0.412644 19 O 0.002871 0.000453 0.111393 0.000179 -0.014103 0.000138 20 O -0.001192 -0.001828 -0.056597 0.015109 -0.002972 0.008687 21 O -0.003992 0.004186 0.028948 0.001783 0.004792 0.001099 22 O -0.000696 -0.002107 0.000711 -0.005292 -0.002866 -0.000146 23 H 0.000043 -0.000338 -0.000661 -0.000101 -0.000114 -0.000202 19 20 21 22 23 1 C 0.051118 0.011293 0.012884 -0.013485 0.000240 2 H 0.001827 0.002624 -0.001865 -0.004785 -0.000684 3 H 0.015537 -0.003179 -0.010019 -0.002755 -0.000876 4 H 0.004394 -0.001121 0.007754 0.000735 0.000228 5 C -0.749386 -0.082815 0.060124 0.023034 -0.010774 6 C 0.247983 0.155851 -0.406316 -0.207605 0.029747 7 H 0.034181 0.001652 -0.093568 -0.008480 0.037026 8 C 0.052131 -0.310189 0.101017 0.031339 -0.008492 9 H 0.036610 0.059987 0.003576 0.013393 -0.001310 10 H 0.015185 -0.059686 0.062718 -0.029278 0.001590 11 C 0.004289 0.013513 0.014242 -0.012270 -0.001415 12 H -0.000459 0.001909 -0.001415 0.014345 -0.004573 13 H 0.002871 -0.001192 -0.003992 -0.000696 0.000043 14 H 0.000453 -0.001828 0.004186 -0.002107 -0.000338 15 C 0.111393 -0.056597 0.028948 0.000711 -0.000661 16 H 0.000179 0.015109 0.001783 -0.005292 -0.000101 17 H -0.014103 -0.002972 0.004792 -0.002866 -0.000114 18 H 0.000138 0.008687 0.001099 -0.000146 -0.000202 19 O 9.107012 -0.299075 0.008526 -0.003156 -0.000274 20 O -0.299075 9.131092 0.003603 0.000241 -0.000213 21 O 0.008526 0.003603 8.966341 -0.203670 0.022644 22 O -0.003156 0.000241 -0.203670 8.576583 0.145593 23 H -0.000274 -0.000213 0.022644 0.145593 0.653876 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018012 -0.004928 0.000924 0.002787 -0.030197 0.014930 2 H -0.004928 0.002722 0.001183 -0.002786 0.011821 -0.007301 3 H 0.000924 0.001183 -0.000064 -0.001098 -0.000953 0.000710 4 H 0.002787 -0.002786 -0.001098 0.004116 -0.012463 0.006442 5 C -0.030197 0.011821 -0.000953 -0.012463 0.124362 -0.064544 6 C 0.014930 -0.007301 0.000710 0.006442 -0.064544 0.092002 7 H 0.002788 -0.001111 -0.000643 0.000847 -0.023368 0.035618 8 C -0.013965 0.002396 -0.000628 -0.002343 0.055258 -0.149054 9 H -0.000160 -0.000227 -0.000231 0.000023 -0.007902 0.006250 10 H -0.001793 0.000253 -0.000075 -0.000214 0.005329 -0.019061 11 C 0.000220 -0.000067 0.000257 0.000048 0.001883 0.003597 12 H -0.000078 -0.000009 0.000008 -0.000006 -0.000010 0.001276 13 H 0.000224 -0.000011 0.000034 0.000019 0.000478 0.001665 14 H -0.000247 0.000045 -0.000012 -0.000051 0.001274 -0.000436 15 C 0.002806 -0.000542 -0.000510 0.000948 -0.015447 0.034186 16 H 0.000693 -0.000218 0.000063 0.000300 -0.006236 0.001914 17 H 0.000919 -0.000195 0.000027 0.000136 -0.000378 -0.000697 18 H -0.001190 0.000186 -0.000057 -0.000375 0.003815 -0.000229 19 O 0.003887 -0.001144 -0.000441 0.003878 -0.009483 -0.016026 20 O 0.006764 -0.000708 0.000435 0.000628 -0.005215 0.051338 21 O -0.001153 0.000492 -0.000021 -0.000431 0.003907 -0.028240 22 O 0.000506 -0.000104 -0.000005 0.000049 -0.001665 0.005806 23 H 0.000351 -0.000076 -0.000008 0.000043 -0.000966 0.000369 7 8 9 10 11 12 1 C 0.002788 -0.013965 -0.000160 -0.001793 0.000220 -0.000078 2 H -0.001111 0.002396 -0.000227 0.000253 -0.000067 -0.000009 3 H -0.000643 -0.000628 -0.000231 -0.000075 0.000257 0.000008 4 H 0.000847 -0.002343 0.000023 -0.000214 0.000048 -0.000006 5 C -0.023368 0.055258 -0.007902 0.005329 0.001883 -0.000010 6 C 0.035618 -0.149054 0.006250 -0.019061 0.003597 0.001276 7 H 0.009568 -0.021531 0.001402 -0.004794 -0.001614 -0.000147 8 C -0.021531 0.855326 -0.007740 0.042656 -0.008388 -0.005901 9 H 0.001402 -0.007740 -0.096822 -0.002295 0.003719 -0.001085 10 H -0.004794 0.042656 -0.002295 -0.018291 0.007572 0.001680 11 C -0.001614 -0.008388 0.003719 0.007572 -0.011822 0.013189 12 H -0.000147 -0.005901 -0.001085 0.001680 0.013189 0.014512 13 H 0.000709 -0.004928 0.003876 -0.001073 -0.003873 -0.001399 14 H -0.000416 0.001016 0.000913 -0.000498 0.000830 0.000468 15 C 0.002530 -0.029275 -0.000449 -0.002099 0.001382 -0.000003 16 H 0.000150 0.000573 -0.000482 -0.000200 0.000042 -0.000054 17 H -0.000055 -0.000952 0.000481 -0.000178 0.000020 0.000001 18 H -0.000032 0.001710 -0.000606 0.000164 0.000028 0.000003 19 O -0.003484 0.045930 -0.000401 0.001198 -0.002949 -0.000288 20 O 0.010802 -0.176410 -0.028621 -0.009306 0.002889 0.000767 21 O -0.004908 0.011238 -0.003416 0.005583 0.000791 0.000095 22 O 0.000159 -0.001951 0.000532 -0.000666 0.000737 -0.000527 23 H 0.000504 -0.000175 0.000105 -0.000217 -0.000248 -0.000088 13 14 15 16 17 18 1 C 0.000224 -0.000247 0.002806 0.000693 0.000919 -0.001190 2 H -0.000011 0.000045 -0.000542 -0.000218 -0.000195 0.000186 3 H 0.000034 -0.000012 -0.000510 0.000063 0.000027 -0.000057 4 H 0.000019 -0.000051 0.000948 0.000300 0.000136 -0.000375 5 C 0.000478 0.001274 -0.015447 -0.006236 -0.000378 0.003815 6 C 0.001665 -0.000436 0.034186 0.001914 -0.000697 -0.000229 7 H 0.000709 -0.000416 0.002530 0.000150 -0.000055 -0.000032 8 C -0.004928 0.001016 -0.029275 0.000573 -0.000952 0.001710 9 H 0.003876 0.000913 -0.000449 -0.000482 0.000481 -0.000606 10 H -0.001073 -0.000498 -0.002099 -0.000200 -0.000178 0.000164 11 C -0.003873 0.000830 0.001382 0.000042 0.000020 0.000028 12 H -0.001399 0.000468 -0.000003 -0.000054 0.000001 0.000003 13 H 0.002252 0.001655 0.000198 0.000105 -0.000016 -0.000015 14 H 0.001655 0.003057 -0.000057 -0.000033 0.000016 0.000010 15 C 0.000198 -0.000057 0.000728 0.003370 0.001060 -0.002430 16 H 0.000105 -0.000033 0.003370 0.003601 -0.000391 -0.001334 17 H -0.000016 0.000016 0.001060 -0.000391 -0.001390 0.000890 18 H -0.000015 0.000010 -0.002430 -0.001334 0.000890 0.000832 19 O -0.000692 -0.000507 -0.003796 0.001594 -0.000475 -0.002163 20 O 0.002440 -0.000178 0.009126 -0.002614 0.000674 0.000588 21 O -0.000368 0.000210 -0.003860 -0.000689 0.000437 0.000187 22 O 0.000168 0.000071 0.000342 0.000003 0.000112 -0.000039 23 H 0.000031 -0.000019 0.000201 0.000051 0.000017 -0.000019 19 20 21 22 23 1 C 0.003887 0.006764 -0.001153 0.000506 0.000351 2 H -0.001144 -0.000708 0.000492 -0.000104 -0.000076 3 H -0.000441 0.000435 -0.000021 -0.000005 -0.000008 4 H 0.003878 0.000628 -0.000431 0.000049 0.000043 5 C -0.009483 -0.005215 0.003907 -0.001665 -0.000966 6 C -0.016026 0.051338 -0.028240 0.005806 0.000369 7 H -0.003484 0.010802 -0.004908 0.000159 0.000504 8 C 0.045930 -0.176410 0.011238 -0.001951 -0.000175 9 H -0.000401 -0.028621 -0.003416 0.000532 0.000105 10 H 0.001198 -0.009306 0.005583 -0.000666 -0.000217 11 C -0.002949 0.002889 0.000791 0.000737 -0.000248 12 H -0.000288 0.000767 0.000095 -0.000527 -0.000088 13 H -0.000692 0.002440 -0.000368 0.000168 0.000031 14 H -0.000507 -0.000178 0.000210 0.000071 -0.000019 15 C -0.003796 0.009126 -0.003860 0.000342 0.000201 16 H 0.001594 -0.002614 -0.000689 0.000003 0.000051 17 H -0.000475 0.000674 0.000437 0.000112 0.000017 18 H -0.002163 0.000588 0.000187 -0.000039 -0.000019 19 O 0.084367 -0.045945 0.002279 -0.000264 -0.000033 20 O -0.045945 0.593904 -0.004018 0.000596 0.000140 21 O 0.002279 -0.004018 0.052412 -0.002377 0.000575 22 O -0.000264 0.000596 -0.002377 0.001579 -0.000304 23 H -0.000033 0.000140 0.000575 -0.000304 -0.000022 Mulliken charges and spin densities: 1 2 1 C -1.425632 0.002101 2 H 0.272770 -0.000330 3 H 0.261616 -0.001105 4 H 0.271687 0.000495 5 C 2.164614 0.029297 6 C 0.448707 -0.029486 7 H 0.309191 0.002974 8 C -0.347526 0.592862 9 H 0.452684 -0.133138 10 H 0.367540 0.003674 11 C -1.027136 0.008242 12 H 0.292076 0.022405 13 H 0.193979 0.001478 14 H 0.289633 0.007112 15 C -1.340176 -0.001592 16 H 0.277789 0.000208 17 H 0.250206 0.000063 18 H 0.255776 -0.000075 19 O -0.627373 0.055042 20 O -0.586694 0.408077 21 O -0.583391 0.028725 22 O -0.309381 0.002756 23 H 0.139042 0.000213 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.619559 0.001161 5 C 2.164614 0.029297 6 C 0.757898 -0.026511 8 C 0.020014 0.596536 11 C -0.251448 0.039237 15 C -0.556405 -0.001396 19 O -0.627373 0.055042 20 O -0.134010 0.274939 21 O -0.583391 0.028725 22 O -0.170340 0.002970 APT charges: 1 1 C 0.008582 2 H 0.014897 3 H 0.002627 4 H 0.002225 5 C 0.453981 6 C 0.196350 7 H -0.042282 8 C 0.303415 9 H -0.199105 10 H -0.023425 11 C -0.036180 12 H -0.005820 13 H 0.002854 14 H 0.005063 15 C -0.034608 16 H 0.010003 17 H 0.023852 18 H 0.004021 19 O -0.419182 20 O 0.044969 21 O -0.263122 22 O -0.292295 23 H 0.243177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028332 5 C 0.453981 6 C 0.154068 8 C 0.279990 11 C -0.034082 15 C 0.003268 19 O -0.419182 20 O -0.154136 21 O -0.263122 22 O -0.049118 Electronic spatial extent (au): = 1526.4361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6975 Y= -2.0469 Z= -1.1354 Tot= 2.8915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1075 YY= -61.4247 ZZ= -60.2891 XY= -4.7806 XZ= 3.6270 YZ= 4.0669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8337 YY= -0.1509 ZZ= 0.9847 XY= -4.7806 XZ= 3.6270 YZ= 4.0669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9256 YYY= -16.8625 ZZZ= 0.0198 XYY= -19.2261 XXY= -13.6544 XXZ= -6.0723 XZZ= -3.2339 YZZ= -1.3018 YYZ= -5.5965 XYZ= -7.3587 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -937.7637 YYYY= -675.2160 ZZZZ= -273.5149 XXXY= 36.3544 XXXZ= 19.9952 YYYX= 39.8232 YYYZ= 14.1475 ZZZX= -4.2631 ZZZY= 2.1048 XXYY= -256.9395 XXZZ= -206.9249 YYZZ= -161.0384 XXYZ= 19.9427 YYXZ= 11.6523 ZZXY= 10.0623 N-N= 6.202674813437D+02 E-N=-2.498548438026D+03 KE= 5.340483968607D+02 Exact polarizability: 120.938 -2.848 97.391 1.262 2.573 84.060 Approx polarizability: 120.845 3.392 103.807 -1.217 3.855 96.366 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00081 -0.91341 -0.32593 -0.30468 2 H(1) -0.00013 -0.55975 -0.19973 -0.18671 3 H(1) -0.00004 -0.19185 -0.06846 -0.06400 4 H(1) 0.00021 0.95568 0.34101 0.31878 5 C(13) -0.00136 -1.52334 -0.54357 -0.50813 6 C(13) 0.01326 14.90418 5.31818 4.97150 7 H(1) 0.00158 7.06701 2.52169 2.35730 8 C(13) 0.07091 79.72027 28.44617 26.59182 9 H(1) -0.02314 -103.43414 -36.90787 -34.50191 10 H(1) -0.00489 -21.86852 -7.80323 -7.29455 11 C(13) -0.00672 -7.55785 -2.69683 -2.52103 12 H(1) 0.01799 80.39259 28.68607 26.81608 13 H(1) 0.00202 9.01236 3.21583 3.00620 14 H(1) 0.00371 16.60476 5.92499 5.53875 15 C(13) 0.00050 0.55828 0.19921 0.18622 16 H(1) -0.00011 -0.50868 -0.18151 -0.16968 17 H(1) -0.00006 -0.28896 -0.10311 -0.09639 18 H(1) 0.00071 3.17879 1.13427 1.06033 19 O(17) 0.02232 -13.52829 -4.82723 -4.51255 20 O(17) 0.03485 -21.12489 -7.53789 -7.04651 21 O(17) 0.02993 -18.14095 -6.47314 -6.05117 22 O(17) 0.00009 -0.05751 -0.02052 -0.01918 23 H(1) -0.00007 -0.30495 -0.10881 -0.10172 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001336 0.001672 -0.000336 2 Atom -0.001174 0.002763 -0.001590 3 Atom -0.001389 0.000689 0.000701 4 Atom -0.000177 0.001761 -0.001584 5 Atom 0.041292 -0.011541 -0.029752 6 Atom 0.000858 -0.002318 0.001459 7 Atom -0.004110 0.001202 0.002907 8 Atom 0.327371 0.010309 -0.337680 9 Atom 0.185265 -0.071113 -0.114151 10 Atom -0.012807 -0.028645 0.041452 11 Atom 0.025952 -0.014491 -0.011461 12 Atom 0.007201 -0.002601 -0.004599 13 Atom 0.003217 0.004086 -0.007303 14 Atom -0.003281 -0.004381 0.007662 15 Atom -0.003224 0.000554 0.002669 16 Atom -0.001975 -0.000038 0.002013 17 Atom -0.001341 0.002659 -0.001318 18 Atom 0.000664 0.001094 -0.001758 19 Atom 0.363123 -0.169180 -0.193943 20 Atom 1.800064 -0.872607 -0.927457 21 Atom -0.064582 0.147758 -0.083175 22 Atom 0.002222 0.003603 -0.005825 23 Atom -0.000002 0.001939 -0.001937 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001428 -0.001910 0.002705 2 Atom -0.001241 -0.000576 0.001889 3 Atom -0.001020 -0.001358 0.003392 4 Atom -0.002477 -0.001220 0.001557 5 Atom 0.010851 -0.003219 0.003100 6 Atom -0.002142 0.009836 0.008693 7 Atom 0.001677 -0.000122 0.008784 8 Atom 0.486897 0.039548 0.031543 9 Atom 0.104841 -0.012317 0.002589 10 Atom 0.020282 -0.014087 -0.004796 11 Atom -0.000804 0.015867 -0.003345 12 Atom 0.001348 0.005669 -0.001520 13 Atom -0.009139 0.001031 -0.001325 14 Atom -0.002038 0.006229 -0.006532 15 Atom -0.002539 0.005320 -0.003546 16 Atom -0.002052 0.003301 -0.006806 17 Atom -0.001577 0.001006 -0.003045 18 Atom -0.003417 0.001989 -0.002745 19 Atom -0.060081 0.096785 -0.043043 20 Atom 0.464038 0.169939 0.034925 21 Atom -0.012893 -0.004972 -0.016896 22 Atom 0.015826 -0.007183 0.000724 23 Atom 0.002422 0.000951 0.001571 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.393 -0.140 -0.131 0.6666 -0.2132 0.7143 1 C(13) Bbb -0.0015 -0.205 -0.073 -0.068 0.6479 0.6395 -0.4138 Bcc 0.0045 0.597 0.213 0.199 -0.3685 0.7387 0.5644 Baa -0.0023 -1.232 -0.440 -0.411 0.1288 -0.3183 0.9392 2 H(1) Bbb -0.0015 -0.817 -0.291 -0.272 0.9563 0.2907 -0.0327 Bcc 0.0038 2.049 0.731 0.683 -0.2626 0.9023 0.3418 Baa -0.0028 -1.471 -0.525 -0.491 0.2415 -0.6436 0.7263 3 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.9315 0.3637 0.0125 Bcc 0.0046 2.434 0.869 0.812 -0.2722 0.6735 0.6873 Baa -0.0023 -1.227 -0.438 -0.409 0.4011 -0.1042 0.9101 4 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.7409 0.6212 -0.2554 Bcc 0.0041 2.206 0.787 0.736 -0.5387 0.7767 0.3264 Baa -0.0306 -4.111 -1.467 -1.371 0.0740 -0.2007 0.9769 5 C(13) Bbb -0.0129 -1.730 -0.617 -0.577 -0.1799 0.9608 0.2110 Bcc 0.0435 5.840 2.084 1.948 0.9809 0.1913 -0.0350 Baa -0.0140 -1.881 -0.671 -0.627 -0.5082 -0.5717 0.6441 6 C(13) Bbb 0.0012 0.162 0.058 0.054 -0.6579 0.7404 0.1380 Bcc 0.0128 1.719 0.613 0.573 0.5558 0.3537 0.7524 Baa -0.0073 -3.908 -1.395 -1.304 -0.3866 0.6975 -0.6034 7 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.9197 0.2425 -0.3089 Bcc 0.0110 5.843 2.085 1.949 0.0691 0.6743 0.7352 Baa -0.3444 -46.221 -16.493 -15.418 -0.4989 0.7267 -0.4721 8 C(13) Bbb -0.3390 -45.485 -16.230 -15.172 -0.3130 0.3569 0.8801 Bcc 0.6834 91.705 32.723 30.590 0.8081 0.5869 0.0494 Baa -0.1187 -63.348 -22.604 -21.131 0.2069 -0.5013 0.8402 9 H(1) Bbb -0.1043 -55.644 -19.855 -18.561 -0.2658 0.7977 0.5414 Bcc 0.2230 118.992 42.459 39.692 0.9416 0.3353 -0.0318 Baa -0.0427 -22.782 -8.129 -7.599 -0.5768 0.8153 -0.0501 10 H(1) Bbb -0.0035 -1.860 -0.664 -0.620 0.7696 0.5630 0.3013 Bcc 0.0462 24.642 8.793 8.220 -0.2739 -0.1353 0.9522 Baa -0.0191 -2.562 -0.914 -0.855 -0.2724 0.5341 0.8004 11 C(13) Bbb -0.0128 -1.712 -0.611 -0.571 0.2181 0.8444 -0.4893 Bcc 0.0319 4.275 1.525 1.426 0.9371 -0.0413 0.3465 Baa -0.0076 -4.063 -1.450 -1.355 -0.3619 0.3582 0.8607 12 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.0820 0.9319 -0.3533 Bcc 0.0095 5.080 1.813 1.695 0.9286 0.0573 0.3666 Baa -0.0075 -3.978 -1.419 -1.327 0.0051 0.1180 0.9930 13 H(1) Bbb -0.0055 -2.926 -1.044 -0.976 0.7264 0.6820 -0.0848 Bcc 0.0129 6.904 2.463 2.303 -0.6872 0.7218 -0.0823 Baa -0.0075 -3.982 -1.421 -1.328 -0.3266 0.8113 0.4848 14 H(1) Bbb -0.0057 -3.019 -1.077 -1.007 0.8698 0.4587 -0.1818 Bcc 0.0131 7.001 2.498 2.335 0.3699 -0.3624 0.8555 Baa -0.0064 -0.857 -0.306 -0.286 0.8720 0.0716 -0.4842 15 C(13) Bbb -0.0019 -0.251 -0.090 -0.084 0.1849 0.8678 0.4612 Bcc 0.0083 1.108 0.395 0.370 0.4533 -0.4917 0.7435 Baa -0.0060 -3.210 -1.145 -1.071 -0.1964 0.7066 0.6798 16 H(1) Bbb -0.0032 -1.696 -0.605 -0.566 0.9248 0.3639 -0.1110 Bcc 0.0092 4.905 1.750 1.636 0.3258 -0.6069 0.7250 Baa -0.0030 -1.591 -0.568 -0.531 -0.1140 0.4471 0.8872 17 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 0.9509 0.3078 -0.0330 Bcc 0.0049 2.598 0.927 0.866 -0.2879 0.8398 -0.4603 Baa -0.0034 -1.830 -0.653 -0.610 0.0470 0.5440 0.8378 18 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 0.7912 0.4917 -0.3637 Bcc 0.0058 3.096 1.105 1.033 -0.6098 0.6799 -0.4073 Baa -0.2299 16.639 5.937 5.550 -0.0865 0.5175 0.8513 19 O(17) Bbb -0.1575 11.394 4.066 3.801 0.1900 0.8474 -0.4958 Bcc 0.3874 -28.033 -10.003 -9.351 0.9780 -0.1188 0.1716 Baa -0.9534 68.985 24.616 23.011 -0.1316 0.9180 -0.3740 20 O(17) Bbb -0.9356 67.702 24.158 22.583 -0.1185 0.3600 0.9254 Bcc 1.8890 -136.688 -48.774 -45.594 0.9842 0.1662 0.0614 Baa -0.0861 6.228 2.222 2.078 0.2723 0.0843 0.9585 21 O(17) Bbb -0.0636 4.605 1.643 1.536 0.9604 0.0365 -0.2761 Bcc 0.1497 -10.833 -3.866 -3.614 -0.0583 0.9958 -0.0710 Baa -0.0162 1.174 0.419 0.392 0.6679 -0.5514 0.4999 22 O(17) Bbb -0.0033 0.242 0.086 0.081 -0.2454 0.4709 0.8474 Bcc 0.0196 -1.416 -0.505 -0.472 0.7026 0.6886 -0.1792 Baa -0.0025 -1.334 -0.476 -0.445 -0.0760 -0.2955 0.9523 23 H(1) Bbb -0.0016 -0.870 -0.311 -0.290 0.8430 -0.5292 -0.0970 Bcc 0.0041 2.205 0.787 0.735 0.5326 0.7954 0.2893 --------------------------------------------------------------------------------- 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 ----1890.2169 -10.2737 -6.8104 -1.5362 0.0005 0.0009 Low frequencies --- 0.0010 54.1697 106.7009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.3000740 40.4039946 34.6347117 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 -- -1890.2168 54.1691 106.6981 Red. masses -- 1.1094 3.4461 4.6869 Frc consts -- 2.3354 0.0060 0.0314 IR Inten -- 1032.1207 1.0978 4.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.09 0.12 0.14 0.02 0.00 2 1 0.00 0.00 0.00 0.02 -0.08 0.22 0.16 0.00 -0.05 3 1 0.00 0.00 0.00 0.00 -0.19 0.10 0.21 0.03 -0.01 4 1 0.00 0.01 0.00 0.01 -0.08 0.13 0.14 0.05 0.09 5 6 0.00 0.01 0.00 0.01 -0.01 0.04 0.04 -0.01 -0.02 6 6 0.01 0.00 0.00 0.02 0.03 0.00 0.04 -0.02 -0.12 7 1 0.00 0.01 0.00 0.06 0.10 -0.01 0.10 0.04 -0.14 8 6 -0.05 -0.04 -0.01 0.05 0.01 0.06 0.00 -0.07 -0.07 9 1 0.94 0.30 -0.06 0.04 0.04 -0.11 -0.03 -0.01 -0.08 10 1 0.08 0.07 0.03 0.23 0.00 0.11 0.07 -0.10 -0.06 11 6 0.01 0.01 0.00 -0.14 -0.05 0.23 -0.13 -0.13 0.01 12 1 0.01 -0.01 0.01 -0.14 -0.09 0.43 -0.11 -0.18 0.13 13 1 -0.01 0.00 0.00 -0.07 -0.05 0.26 -0.13 -0.14 0.03 14 1 0.00 -0.01 0.00 -0.34 -0.06 0.15 -0.25 -0.12 -0.03 15 6 0.00 0.00 0.00 -0.02 0.09 0.07 -0.07 -0.04 0.01 16 1 0.00 0.00 0.00 0.03 0.20 0.00 -0.16 -0.07 -0.01 17 1 0.00 0.00 0.00 -0.10 0.14 0.16 -0.06 -0.05 -0.04 18 1 0.00 0.00 0.00 -0.01 0.01 0.07 -0.08 0.00 0.11 19 8 0.01 -0.02 -0.02 0.05 -0.05 -0.06 0.07 0.00 0.05 20 8 -0.04 0.02 0.02 0.04 0.04 -0.15 -0.03 -0.01 0.03 21 8 0.00 0.00 0.00 -0.02 0.00 -0.09 0.02 -0.05 -0.20 22 8 0.00 0.00 0.00 -0.01 0.02 -0.17 -0.05 0.24 0.26 23 1 0.00 0.00 0.00 0.03 0.07 -0.23 -0.40 0.41 0.13 4 5 6 A A A Frequencies -- 137.2889 180.2913 194.3563 Red. masses -- 2.8013 1.7926 1.1534 Frc consts -- 0.0311 0.0343 0.0257 IR Inten -- 1.2910 0.8567 3.8430 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 0.00 0.01 0.00 -0.01 -0.02 0.00 2 1 0.12 -0.05 0.14 0.19 -0.05 0.15 -0.20 0.05 -0.15 3 1 0.04 -0.12 0.04 -0.23 -0.11 0.01 0.20 0.10 0.00 4 1 0.06 0.06 0.09 0.04 0.19 -0.19 -0.04 -0.22 0.16 5 6 -0.02 0.00 -0.01 0.02 -0.01 0.03 0.00 0.00 -0.01 6 6 -0.02 -0.05 -0.03 0.02 -0.03 0.06 0.01 0.00 0.00 7 1 -0.01 0.04 -0.03 0.04 0.00 0.05 0.00 -0.01 0.01 8 6 -0.01 -0.09 0.07 0.00 -0.04 0.05 0.01 0.00 0.00 9 1 -0.01 -0.12 0.16 -0.02 -0.01 0.05 0.02 0.01 0.01 10 1 -0.13 -0.19 0.03 -0.05 -0.04 0.04 0.02 -0.01 0.01 11 6 0.19 0.13 0.06 0.02 -0.09 -0.03 -0.03 -0.04 0.01 12 1 0.17 0.23 -0.24 0.17 -0.25 -0.34 0.11 -0.22 -0.24 13 1 0.16 0.04 0.21 -0.27 -0.21 0.05 -0.30 -0.19 0.15 14 1 0.40 0.31 0.19 0.21 0.14 0.09 0.07 0.22 0.11 15 6 -0.03 0.12 0.02 0.13 0.00 -0.01 0.02 0.02 0.00 16 1 -0.17 0.06 -0.01 0.38 0.17 -0.01 -0.26 -0.21 0.04 17 1 0.12 0.08 0.03 -0.08 0.08 0.11 0.37 -0.11 -0.12 18 1 -0.05 0.30 0.07 0.16 -0.26 -0.14 -0.01 0.40 0.06 19 8 -0.10 0.01 -0.07 -0.04 0.01 0.00 -0.01 0.00 -0.02 20 8 -0.04 0.01 -0.05 -0.04 0.02 -0.01 0.02 -0.02 0.01 21 8 0.01 -0.10 -0.12 -0.05 -0.01 0.01 -0.01 0.03 0.03 22 8 -0.02 -0.02 0.06 -0.05 0.12 -0.06 -0.01 0.04 -0.04 23 1 -0.13 0.11 -0.07 -0.08 0.12 -0.06 0.00 -0.11 0.12 7 8 9 A A A Frequencies -- 199.3315 221.0527 234.2802 Red. masses -- 1.4756 1.1866 1.1670 Frc consts -- 0.0345 0.0342 0.0377 IR Inten -- 1.2004 74.6195 10.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.07 0.02 0.00 0.01 0.02 -0.01 2 1 -0.04 0.00 0.02 0.25 -0.05 0.10 -0.34 0.13 -0.34 3 1 -0.03 -0.02 0.00 -0.06 -0.09 -0.01 0.39 0.30 0.00 4 1 -0.03 -0.03 -0.01 0.10 0.21 -0.08 -0.05 -0.34 0.28 5 6 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 6 6 -0.01 0.04 -0.04 -0.01 -0.02 -0.03 0.01 -0.03 0.01 7 1 -0.01 0.04 -0.04 -0.03 -0.05 -0.02 0.02 -0.02 0.01 8 6 0.00 0.03 -0.02 0.01 -0.01 -0.02 0.00 -0.04 0.02 9 1 0.02 0.02 -0.04 0.00 -0.01 -0.01 -0.02 -0.02 0.02 10 1 0.02 0.01 -0.01 0.02 -0.03 -0.01 -0.02 -0.05 0.01 11 6 -0.03 0.03 0.01 0.00 0.02 0.03 0.04 -0.01 0.01 12 1 0.15 -0.16 -0.36 -0.02 0.06 0.06 0.00 0.05 0.03 13 1 -0.38 -0.18 0.25 0.05 0.02 0.06 0.11 0.03 -0.02 14 1 0.12 0.44 0.17 -0.03 0.03 0.02 0.05 -0.06 0.00 15 6 -0.10 -0.03 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.01 16 1 0.08 0.14 -0.04 -0.04 -0.01 -0.02 0.21 0.16 -0.02 17 1 -0.37 0.07 0.07 -0.04 -0.01 -0.01 -0.21 0.08 0.10 18 1 -0.07 -0.32 0.01 -0.03 -0.02 0.02 0.04 -0.26 -0.05 19 8 0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.04 0.04 -0.04 21 8 0.05 0.02 -0.02 -0.01 0.01 0.02 -0.01 -0.03 0.00 22 8 0.04 -0.07 0.05 -0.02 0.04 -0.04 -0.01 0.03 -0.02 23 1 0.05 -0.10 0.08 -0.06 -0.61 0.65 -0.05 -0.17 0.20 10 11 12 A A A Frequencies -- 260.2929 295.3738 304.6532 Red. masses -- 2.6051 2.8330 3.5214 Frc consts -- 0.1040 0.1456 0.1926 IR Inten -- 15.3543 7.1192 0.7207 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.10 -0.04 -0.11 0.09 -0.07 0.02 0.02 -0.04 2 1 0.31 0.02 -0.19 -0.03 0.05 -0.06 0.00 0.02 -0.08 3 1 0.30 0.17 -0.04 -0.30 0.14 -0.01 0.08 0.03 -0.05 4 1 0.20 0.24 0.08 -0.08 0.15 -0.26 0.01 0.02 0.03 5 6 0.00 -0.03 -0.02 -0.02 0.02 0.04 -0.03 0.03 -0.08 6 6 -0.01 -0.06 0.02 0.02 0.01 0.08 -0.02 -0.01 0.00 7 1 -0.07 -0.15 0.03 -0.01 0.11 0.08 -0.11 0.01 0.02 8 6 0.04 -0.01 -0.02 0.06 -0.01 0.13 0.10 0.00 0.05 9 1 0.01 0.01 -0.05 0.04 0.02 0.03 0.17 0.03 0.13 10 1 0.08 0.00 -0.01 0.04 0.04 0.13 0.09 0.01 0.05 11 6 0.01 0.02 0.05 0.11 -0.13 -0.03 0.05 -0.15 -0.02 12 1 0.04 -0.01 -0.01 0.13 -0.18 -0.03 0.11 -0.28 0.07 13 1 -0.03 -0.05 0.15 0.05 -0.05 -0.22 -0.05 -0.10 -0.17 14 1 0.01 0.14 0.07 0.20 -0.30 -0.03 0.02 -0.28 -0.06 15 6 -0.10 -0.08 0.00 -0.14 -0.06 0.07 -0.14 0.19 -0.02 16 1 -0.16 -0.11 -0.01 -0.38 -0.22 0.07 -0.04 0.43 -0.18 17 1 -0.14 -0.09 -0.08 -0.03 -0.13 -0.09 -0.39 0.31 0.15 18 1 -0.10 -0.10 0.11 -0.17 0.11 0.26 -0.13 -0.03 0.03 19 8 -0.01 -0.02 -0.03 0.04 -0.01 0.02 -0.08 0.05 -0.09 20 8 0.00 0.03 -0.09 0.02 0.12 -0.13 0.18 -0.10 0.16 21 8 -0.08 0.03 0.17 0.03 -0.05 -0.04 -0.03 0.00 0.02 22 8 -0.05 -0.02 -0.01 0.02 0.03 -0.01 -0.03 -0.02 0.00 23 1 0.09 0.36 -0.43 -0.04 -0.10 0.13 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 339.3721 370.0547 418.0507 Red. masses -- 4.9833 2.6682 4.3668 Frc consts -- 0.3382 0.2153 0.4496 IR Inten -- 1.7479 2.1727 3.5462 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.01 0.09 -0.06 0.14 -0.06 -0.13 0.06 2 1 0.11 0.07 -0.17 0.08 -0.04 0.21 -0.22 0.00 0.39 3 1 0.07 0.27 0.03 0.28 -0.22 0.05 -0.09 -0.42 -0.03 4 1 0.06 0.19 0.00 0.07 -0.03 0.37 -0.07 -0.30 0.03 5 6 0.00 -0.01 0.08 -0.03 0.03 -0.02 0.04 0.09 -0.10 6 6 -0.08 0.03 0.02 -0.02 0.09 0.04 0.01 -0.07 -0.11 7 1 0.02 0.13 -0.01 -0.04 0.20 0.04 -0.05 -0.17 -0.09 8 6 0.04 0.11 -0.01 0.01 0.10 0.10 0.12 -0.10 -0.07 9 1 0.11 0.10 -0.10 0.04 0.10 0.09 -0.03 -0.01 0.00 10 1 0.13 0.24 0.03 -0.01 0.12 0.10 0.16 -0.19 -0.07 11 6 -0.02 0.01 -0.04 0.01 -0.04 -0.03 0.09 -0.08 0.05 12 1 0.05 -0.10 -0.05 0.06 -0.13 -0.01 0.08 -0.06 0.08 13 1 -0.14 0.00 -0.07 -0.09 0.02 -0.21 0.13 -0.10 0.12 14 1 -0.03 0.03 -0.04 0.05 -0.19 -0.05 0.03 -0.02 0.03 15 6 0.17 0.04 0.04 0.01 -0.17 -0.08 -0.02 -0.01 -0.13 16 1 0.22 0.03 0.08 0.08 -0.31 0.09 -0.06 -0.10 -0.07 17 1 0.31 0.02 0.11 -0.04 -0.21 -0.30 0.00 -0.05 -0.24 18 1 0.17 0.16 -0.13 0.02 -0.27 -0.12 -0.02 0.01 -0.09 19 8 0.10 -0.05 0.06 -0.13 0.05 -0.08 0.13 0.18 0.07 20 8 0.14 0.05 -0.04 0.03 0.04 0.00 -0.03 0.20 0.06 21 8 -0.17 -0.07 -0.15 0.01 0.04 -0.07 -0.11 0.00 0.08 22 8 -0.24 -0.22 0.08 0.01 -0.03 0.02 -0.12 -0.06 0.01 23 1 -0.25 -0.26 0.12 0.00 -0.08 0.06 -0.05 -0.01 -0.06 16 17 18 A A A Frequencies -- 466.4405 515.3543 561.2754 Red. masses -- 4.1148 5.6504 2.9510 Frc consts -- 0.5275 0.8842 0.5477 IR Inten -- 1.2737 5.8751 3.2013 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 -0.04 -0.03 0.07 0.10 0.06 -0.12 -0.08 2 1 0.13 -0.07 -0.01 -0.07 0.11 0.19 0.06 -0.12 -0.07 3 1 0.24 -0.17 -0.10 0.02 -0.04 0.05 0.11 -0.16 -0.11 4 1 0.09 -0.02 0.13 -0.04 0.04 0.16 0.05 -0.11 -0.01 5 6 0.02 0.01 -0.12 0.00 0.14 -0.02 -0.02 -0.08 -0.06 6 6 -0.07 0.10 0.06 -0.07 -0.13 0.13 -0.01 -0.05 0.12 7 1 -0.19 0.21 0.09 -0.15 -0.23 0.15 -0.13 -0.01 0.15 8 6 -0.19 -0.01 0.22 -0.19 -0.04 -0.01 0.11 0.18 0.01 9 1 -0.09 -0.18 0.10 0.12 -0.09 0.07 -0.06 0.21 -0.24 10 1 -0.32 -0.08 0.18 -0.32 0.05 -0.03 0.36 0.56 0.12 11 6 0.00 -0.03 -0.02 -0.15 0.10 -0.06 -0.02 0.07 -0.02 12 1 -0.02 0.04 -0.14 -0.20 0.20 -0.12 0.06 -0.06 0.01 13 1 -0.02 0.09 -0.25 -0.07 0.07 0.04 -0.12 0.05 -0.04 14 1 0.25 -0.24 0.04 -0.11 0.17 -0.03 -0.07 0.09 -0.04 15 6 -0.02 0.09 -0.13 -0.03 -0.03 -0.07 -0.03 0.03 -0.06 16 1 -0.05 0.15 -0.20 -0.01 -0.16 0.06 -0.09 0.13 -0.19 17 1 0.01 0.10 -0.02 -0.11 -0.06 -0.29 0.00 0.06 0.10 18 1 -0.03 0.14 -0.12 -0.02 -0.14 -0.02 -0.04 0.12 -0.03 19 8 0.26 -0.05 0.05 0.11 0.07 -0.08 -0.02 0.01 0.08 20 8 -0.09 -0.07 -0.03 0.26 0.04 -0.01 -0.10 0.05 0.04 21 8 -0.02 0.06 0.02 0.03 -0.30 0.06 0.03 -0.17 -0.01 22 8 -0.02 -0.01 0.00 0.03 0.10 -0.05 0.03 0.03 -0.02 23 1 0.03 -0.01 0.00 -0.15 0.06 0.01 -0.09 0.01 0.02 19 20 21 A A A Frequencies -- 566.4104 616.3773 805.1654 Red. masses -- 3.0839 3.5559 2.3922 Frc consts -- 0.5829 0.7960 0.9137 IR Inten -- 5.6718 9.7708 0.7797 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.11 0.06 -0.15 -0.12 -0.02 0.05 0.06 2 1 -0.11 -0.02 -0.02 0.11 -0.19 -0.18 -0.06 0.08 0.09 3 1 -0.12 -0.09 -0.07 0.08 -0.12 -0.12 -0.07 0.08 0.08 4 1 0.06 -0.31 -0.34 0.06 -0.10 -0.10 -0.02 0.02 0.02 5 6 0.24 0.00 0.00 -0.05 -0.15 0.00 0.05 -0.01 0.03 6 6 0.11 0.03 0.08 -0.02 -0.01 -0.05 0.18 0.02 0.10 7 1 0.21 0.08 0.06 -0.01 0.00 -0.05 0.34 0.07 0.07 8 6 -0.06 0.03 0.03 -0.09 -0.03 0.04 0.04 0.03 -0.02 9 1 -0.01 0.00 0.07 0.13 0.01 0.38 0.08 -0.02 0.26 10 1 -0.18 0.01 0.00 -0.46 -0.33 -0.09 -0.47 -0.18 -0.17 11 6 -0.06 0.05 -0.02 -0.06 0.02 -0.02 0.01 0.03 -0.03 12 1 -0.08 0.08 -0.03 -0.07 0.02 0.01 0.05 -0.10 0.22 13 1 -0.05 0.05 -0.02 -0.06 0.03 -0.05 -0.05 -0.06 0.12 14 1 -0.05 0.05 -0.02 -0.06 -0.02 -0.03 -0.27 0.14 -0.11 15 6 0.01 -0.03 0.13 0.01 -0.01 0.02 -0.04 0.04 -0.19 16 1 -0.24 -0.06 0.00 0.00 0.14 -0.12 -0.15 0.07 -0.28 17 1 -0.21 -0.01 -0.04 0.13 0.03 0.29 -0.11 0.06 -0.21 18 1 -0.01 -0.14 0.57 0.00 0.15 -0.07 -0.06 0.05 -0.07 19 8 -0.01 0.11 -0.12 -0.11 -0.02 0.11 -0.04 -0.09 0.07 20 8 -0.02 -0.02 0.02 0.17 0.23 0.00 -0.02 -0.01 -0.03 21 8 -0.05 0.00 -0.01 0.02 0.05 0.00 0.00 -0.01 -0.01 22 8 -0.09 -0.05 0.02 0.04 0.01 0.00 -0.05 -0.02 0.01 23 1 -0.05 -0.06 0.03 0.05 0.01 0.00 -0.02 -0.03 0.02 22 23 24 A A A Frequencies -- 843.5916 893.7843 921.0262 Red. masses -- 1.5225 2.2629 2.1064 Frc consts -- 0.6384 1.0651 1.0528 IR Inten -- 11.1779 2.6225 1.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.06 -0.06 0.01 -0.03 0.01 0.08 2 1 -0.04 0.03 0.04 0.28 -0.28 -0.35 0.01 -0.04 -0.13 3 1 -0.03 0.00 0.02 0.12 0.17 0.04 -0.13 0.26 0.17 4 1 0.01 -0.05 -0.03 -0.05 0.35 0.20 -0.01 0.09 -0.06 5 6 0.04 -0.01 0.02 -0.12 -0.10 0.03 -0.01 -0.09 0.02 6 6 0.05 0.00 0.04 0.10 0.05 0.11 0.13 -0.05 -0.13 7 1 0.16 0.06 0.01 0.19 0.14 0.09 0.14 -0.12 -0.13 8 6 -0.06 -0.08 0.00 -0.01 -0.04 -0.05 0.03 0.05 0.10 9 1 -0.12 0.13 -0.32 -0.07 0.01 -0.08 0.01 0.05 0.05 10 1 0.45 0.21 0.16 -0.09 0.08 -0.06 0.21 -0.27 0.11 11 6 -0.06 -0.04 0.00 0.01 -0.05 -0.02 -0.09 0.09 0.02 12 1 -0.24 0.36 -0.34 -0.12 0.17 0.01 0.01 -0.01 -0.21 13 1 0.24 0.03 0.02 0.24 -0.14 0.26 -0.28 0.28 -0.44 14 1 0.29 -0.01 0.14 -0.06 0.17 0.00 0.24 -0.25 0.07 15 6 -0.01 0.02 -0.08 -0.04 -0.03 0.01 -0.03 -0.02 -0.03 16 1 -0.08 0.03 -0.14 0.06 0.03 0.01 0.02 0.06 -0.09 17 1 -0.06 0.03 -0.10 0.10 -0.03 0.16 0.07 -0.01 0.12 18 1 -0.02 0.02 0.01 -0.04 0.07 -0.20 -0.03 0.07 -0.16 19 8 -0.06 -0.02 0.06 0.08 0.11 -0.11 0.03 0.03 -0.05 20 8 0.06 0.01 0.00 -0.01 0.02 0.04 -0.02 0.01 0.02 21 8 0.00 0.05 -0.02 -0.01 0.01 -0.01 0.00 -0.04 0.04 22 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 23 1 0.03 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 -0.01 25 26 27 A A A Frequencies -- 958.6768 971.7201 1016.1215 Red. masses -- 1.4275 3.0559 2.9234 Frc consts -- 0.7730 1.7001 1.7784 IR Inten -- 0.7711 27.0382 4.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 -0.01 -0.01 -0.03 -0.13 0.07 0.00 0.09 2 1 -0.07 0.17 0.34 0.06 -0.02 0.10 -0.15 0.08 -0.06 3 1 0.15 -0.28 -0.16 0.25 -0.37 -0.29 -0.30 0.29 0.25 4 1 -0.09 0.07 0.33 -0.03 0.03 0.18 0.09 -0.22 -0.36 5 6 0.00 -0.04 -0.08 -0.09 0.14 -0.03 0.05 -0.06 0.01 6 6 0.03 0.01 0.00 0.16 0.12 -0.04 -0.09 0.04 -0.03 7 1 -0.02 0.02 0.01 0.15 0.05 -0.02 -0.26 0.02 0.01 8 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 0.02 -0.01 9 1 0.01 0.02 -0.02 0.01 0.09 0.01 0.01 0.01 -0.06 10 1 -0.01 -0.01 0.00 0.06 -0.23 -0.02 -0.09 0.21 0.00 11 6 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.05 -0.05 0.00 12 1 -0.03 0.04 -0.02 -0.07 0.09 -0.11 0.01 -0.01 0.10 13 1 0.03 0.00 0.02 0.04 0.04 -0.05 0.11 -0.12 0.17 14 1 0.00 0.02 0.00 0.10 -0.03 0.05 -0.07 0.07 -0.02 15 6 0.04 -0.11 0.03 -0.04 0.04 0.10 -0.05 -0.06 -0.03 16 1 -0.13 0.22 -0.38 0.25 -0.14 0.44 0.04 0.13 -0.16 17 1 0.07 0.01 0.52 0.09 -0.05 -0.09 0.14 -0.03 0.26 18 1 0.01 0.17 0.22 -0.01 -0.05 -0.27 -0.05 0.13 -0.22 19 8 0.00 0.01 0.00 -0.03 -0.04 0.06 -0.01 0.05 0.00 20 8 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.01 21 8 0.01 0.00 0.00 0.13 -0.08 0.08 0.23 0.00 0.04 22 8 -0.02 0.00 0.00 -0.16 0.00 -0.02 -0.19 0.01 -0.03 23 1 0.00 0.00 0.00 -0.04 0.00 -0.04 0.05 0.01 -0.07 28 29 30 A A A Frequencies -- 1025.0969 1060.4258 1081.5391 Red. masses -- 1.6951 4.8818 3.3421 Frc consts -- 1.0495 3.2344 2.3033 IR Inten -- 0.2399 15.0662 13.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.01 -0.04 -0.07 0.03 -0.03 -0.02 -0.04 2 1 0.24 -0.22 -0.20 0.17 -0.21 -0.25 0.10 -0.08 -0.01 3 1 0.18 0.08 -0.01 0.03 0.17 0.09 0.13 -0.12 -0.10 4 1 -0.08 0.35 0.26 -0.01 0.17 0.02 -0.04 0.07 0.13 5 6 0.02 0.00 0.00 0.02 -0.03 0.04 -0.02 0.00 0.03 6 6 -0.06 -0.02 -0.01 -0.01 0.23 -0.12 0.00 -0.17 0.09 7 1 0.01 -0.08 -0.03 0.02 0.06 -0.12 0.24 -0.12 0.03 8 6 0.00 -0.01 -0.02 -0.10 0.07 -0.09 -0.02 -0.13 0.03 9 1 -0.05 -0.04 -0.01 0.15 0.23 -0.16 0.12 -0.17 -0.01 10 1 0.08 -0.02 0.00 -0.13 -0.16 -0.14 0.22 0.17 0.13 11 6 0.01 0.02 0.02 0.08 -0.06 0.09 0.01 0.13 -0.02 12 1 0.07 -0.08 0.00 0.11 -0.10 0.03 0.23 -0.29 0.17 13 1 -0.08 0.05 -0.08 0.05 -0.02 0.00 -0.40 0.10 -0.19 14 1 0.03 -0.08 0.01 0.17 -0.18 0.10 -0.26 -0.05 -0.18 15 6 0.10 0.04 -0.03 0.07 -0.01 -0.05 -0.04 0.00 -0.01 16 1 -0.24 -0.06 -0.14 -0.19 0.04 -0.25 0.06 0.00 0.06 17 1 -0.26 0.08 -0.25 -0.12 0.05 -0.02 0.06 -0.02 0.03 18 1 0.08 -0.15 0.52 0.04 -0.01 0.29 -0.03 0.03 -0.16 19 8 0.00 -0.05 -0.01 -0.06 0.20 0.17 -0.02 0.18 0.11 20 8 -0.01 0.05 0.03 0.05 -0.15 -0.15 0.04 -0.12 -0.12 21 8 0.11 0.02 0.01 -0.09 -0.15 0.08 0.05 0.12 -0.06 22 8 -0.08 0.00 -0.01 0.07 0.01 0.00 -0.04 -0.01 0.00 23 1 0.03 0.01 -0.03 -0.15 0.01 0.02 0.12 -0.01 -0.01 31 32 33 A A A Frequencies -- 1100.2002 1130.0321 1137.9113 Red. masses -- 1.9956 2.3870 1.9042 Frc consts -- 1.4232 1.7959 1.4527 IR Inten -- 12.1509 4.9577 3.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 -0.02 0.00 0.03 0.01 -0.02 2 1 0.02 -0.04 -0.08 0.01 -0.02 -0.06 -0.03 0.04 0.04 3 1 -0.04 0.11 0.08 -0.02 0.06 0.04 -0.02 -0.06 -0.03 4 1 0.00 0.05 -0.01 0.04 -0.03 -0.08 0.02 -0.10 -0.04 5 6 0.00 -0.03 -0.04 0.04 0.05 0.03 -0.02 -0.01 0.03 6 6 -0.04 0.03 0.00 -0.07 0.20 0.10 -0.08 -0.04 0.15 7 1 -0.36 0.14 0.07 0.00 0.23 0.09 0.00 -0.22 0.13 8 6 0.18 -0.04 0.08 0.03 -0.17 -0.10 0.09 0.07 -0.11 9 1 0.25 -0.10 0.38 -0.06 -0.28 0.10 0.13 0.17 -0.05 10 1 0.15 -0.25 0.06 0.53 -0.33 0.00 -0.21 -0.56 -0.27 11 6 -0.11 -0.01 -0.13 -0.01 0.10 -0.01 -0.06 -0.03 0.09 12 1 -0.30 0.32 -0.13 0.17 -0.22 0.05 -0.06 0.08 -0.26 13 1 0.18 -0.05 0.11 -0.25 0.11 -0.18 0.06 0.15 -0.19 14 1 -0.14 0.31 -0.07 -0.10 -0.11 -0.10 0.35 -0.22 0.20 15 6 0.03 0.02 0.01 -0.03 -0.05 -0.02 -0.01 0.00 -0.01 16 1 -0.04 -0.05 0.03 0.02 0.11 -0.14 -0.01 0.01 -0.03 17 1 -0.06 0.02 -0.07 0.06 -0.01 0.18 0.01 0.00 0.02 18 1 0.03 -0.06 0.15 -0.04 0.13 -0.07 -0.01 0.01 -0.03 19 8 -0.01 0.05 0.05 -0.01 -0.05 -0.04 0.02 0.03 0.00 20 8 -0.02 -0.04 -0.05 0.00 0.04 0.03 -0.01 -0.03 -0.01 21 8 0.01 0.00 0.00 -0.02 -0.05 0.02 0.03 0.04 -0.05 22 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 23 1 0.01 0.00 0.00 -0.05 0.00 0.01 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1153.8915 1214.7180 1241.2697 Red. masses -- 1.1724 2.4552 2.3421 Frc consts -- 0.9197 2.1344 2.1261 IR Inten -- 19.1097 14.3066 3.9092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.08 -0.09 0.04 0.01 -0.03 -0.06 2 1 0.01 0.00 0.02 0.20 -0.26 -0.27 0.13 -0.10 -0.07 3 1 0.02 -0.02 -0.02 0.16 0.28 0.10 0.14 -0.17 -0.14 4 1 -0.01 0.01 0.02 -0.03 0.35 0.03 0.01 -0.11 -0.07 5 6 0.01 0.00 0.01 0.18 0.21 -0.09 -0.01 0.14 0.22 6 6 0.01 0.00 0.00 0.02 -0.06 0.01 -0.11 -0.02 -0.06 7 1 0.12 -0.06 -0.03 -0.28 -0.16 0.07 0.61 -0.15 -0.21 8 6 -0.03 0.06 -0.08 0.02 0.03 0.00 0.04 0.05 0.09 9 1 0.15 -0.48 0.69 -0.01 0.07 0.00 0.06 0.02 0.04 10 1 0.18 0.37 0.02 -0.16 0.05 -0.04 0.05 -0.12 0.08 11 6 -0.01 -0.04 0.05 -0.01 -0.02 0.02 -0.01 -0.03 -0.06 12 1 -0.04 0.04 -0.11 -0.04 0.05 -0.06 -0.11 0.12 0.04 13 1 0.07 0.02 -0.02 0.05 0.02 -0.01 0.12 -0.09 0.12 14 1 0.15 -0.10 0.10 0.07 -0.01 0.05 -0.07 0.19 -0.03 15 6 -0.01 0.00 -0.01 -0.07 -0.08 0.02 -0.01 -0.07 -0.07 16 1 0.01 0.00 0.01 0.19 0.18 -0.06 -0.06 0.15 -0.30 17 1 0.00 0.01 0.03 0.21 -0.08 0.29 -0.04 0.01 0.16 18 1 -0.01 0.02 -0.02 -0.06 0.20 -0.20 -0.03 0.21 -0.02 19 8 0.00 0.00 0.00 -0.05 -0.05 0.04 0.02 0.00 -0.04 20 8 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.01 21 8 0.00 0.00 0.00 -0.03 0.02 -0.03 0.01 -0.02 0.02 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 37 38 39 A A A Frequencies -- 1253.6355 1324.7378 1343.2703 Red. masses -- 2.8176 1.2999 1.5374 Frc consts -- 2.6090 1.3441 1.6344 IR Inten -- 27.6098 1.2178 5.6119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.06 0.00 0.00 0.00 0.00 -0.01 0.04 2 1 0.17 0.00 0.28 0.03 -0.02 -0.03 -0.10 0.05 0.01 3 1 0.24 -0.15 -0.18 0.02 -0.04 -0.02 -0.04 0.15 0.09 4 1 -0.13 0.16 0.42 0.00 -0.03 -0.02 0.01 0.14 -0.03 5 6 0.26 -0.19 0.11 0.00 0.02 0.03 0.03 -0.03 -0.17 6 6 -0.10 0.04 -0.04 -0.03 -0.03 -0.04 -0.11 -0.01 0.03 7 1 -0.11 0.02 -0.03 0.05 0.65 -0.07 0.82 0.18 -0.18 8 6 0.01 0.01 0.01 0.10 -0.08 -0.02 0.01 0.02 0.01 9 1 0.03 0.02 -0.05 0.04 -0.01 -0.08 0.03 0.01 -0.05 10 1 -0.02 -0.05 -0.01 -0.47 0.42 -0.11 0.03 -0.10 0.01 11 6 0.00 -0.01 -0.01 -0.04 0.01 0.06 0.00 -0.01 -0.01 12 1 -0.02 0.02 0.00 -0.01 0.04 -0.21 -0.01 0.00 0.02 13 1 0.04 -0.02 0.02 -0.05 0.14 -0.20 0.04 -0.02 0.03 14 1 0.00 0.04 0.00 0.01 -0.06 0.05 0.01 0.03 0.00 15 6 -0.10 0.07 -0.01 0.00 -0.01 0.00 -0.03 0.02 0.02 16 1 0.15 0.00 0.18 -0.03 0.02 -0.05 0.12 -0.07 0.19 17 1 0.17 -0.08 -0.28 -0.02 0.00 0.00 0.18 -0.02 0.10 18 1 -0.06 -0.08 -0.44 0.00 0.01 -0.02 -0.01 -0.13 0.09 19 8 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 20 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.01 -0.02 0.01 0.00 -0.01 0.03 0.01 -0.01 0.02 22 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 23 1 -0.05 0.01 0.00 0.10 0.00 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1397.1373 1408.6703 1413.5307 Red. masses -- 1.1544 1.2249 1.3582 Frc consts -- 1.3277 1.4321 1.5989 IR Inten -- 22.8825 8.0655 24.3241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.04 -0.08 -0.09 2 1 -0.06 0.03 0.04 0.07 -0.04 -0.12 -0.22 0.13 0.38 3 1 -0.02 0.04 0.02 0.04 -0.11 -0.03 -0.15 0.36 0.10 4 1 0.01 0.05 0.02 -0.01 -0.08 -0.09 0.02 0.26 0.29 5 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.07 6 6 -0.01 0.04 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 7 1 0.06 -0.33 0.01 0.01 0.12 -0.01 -0.11 0.02 0.01 8 6 0.04 -0.05 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 9 1 0.00 0.01 -0.02 0.01 -0.02 -0.02 0.00 0.00 -0.02 10 1 -0.16 0.20 -0.01 -0.03 0.04 0.00 -0.06 0.05 0.00 11 6 0.01 -0.01 0.03 -0.09 0.06 -0.06 -0.04 0.02 -0.02 12 1 -0.05 0.12 -0.14 0.17 -0.43 0.27 0.07 -0.17 0.10 13 1 -0.11 0.05 -0.13 0.37 -0.02 0.29 0.15 0.00 0.10 14 1 -0.14 0.02 -0.03 0.46 -0.12 0.13 0.18 -0.04 0.05 15 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.09 16 1 0.00 -0.02 0.02 -0.05 0.06 -0.07 0.14 -0.17 0.19 17 1 0.01 0.01 0.02 -0.05 -0.02 -0.11 0.13 0.07 0.32 18 1 0.00 -0.02 0.02 0.01 0.03 -0.10 -0.03 -0.09 0.30 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.03 0.04 0.02 0.01 0.02 0.01 0.00 0.00 0.00 22 8 0.03 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.84 0.05 -0.03 -0.36 0.02 -0.01 0.03 0.00 0.00 43 44 45 A A A Frequencies -- 1425.1533 1426.6279 1485.1017 Red. masses -- 1.3473 1.2601 1.0515 Frc consts -- 1.6123 1.5111 1.3664 IR Inten -- 32.9571 24.1714 1.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.03 -0.06 -0.05 0.03 -0.01 0.01 2 1 0.11 -0.06 -0.09 -0.23 0.12 0.25 -0.34 0.11 -0.29 3 1 0.03 -0.11 -0.04 -0.12 0.27 0.09 -0.15 -0.29 -0.05 4 1 -0.02 -0.11 -0.02 0.03 0.27 0.20 0.04 0.30 0.07 5 6 0.01 0.01 0.03 -0.01 0.01 0.00 -0.01 0.01 0.03 6 6 0.02 -0.10 0.00 0.00 -0.05 0.01 0.01 0.00 -0.01 7 1 -0.17 0.62 0.03 0.03 0.29 -0.01 -0.04 -0.01 0.01 8 6 -0.06 0.07 -0.03 -0.03 0.04 -0.01 0.00 0.00 0.00 9 1 -0.02 -0.01 0.04 0.01 -0.02 0.02 0.00 -0.01 0.02 10 1 0.23 -0.30 -0.01 0.12 -0.15 0.00 0.00 0.01 0.00 11 6 0.04 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 12 1 -0.05 0.11 0.04 -0.03 0.05 0.02 -0.01 0.01 0.03 13 1 -0.10 -0.04 -0.04 -0.04 -0.02 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.06 -0.02 -0.03 0.04 -0.01 0.02 0.03 0.02 15 6 -0.02 0.01 -0.05 0.03 -0.03 0.09 -0.03 0.01 0.01 16 1 0.10 -0.08 0.11 -0.14 0.20 -0.24 0.07 0.32 -0.23 17 1 0.14 0.02 0.18 -0.27 -0.05 -0.36 0.45 -0.18 -0.23 18 1 -0.03 -0.08 0.20 0.03 0.23 -0.34 -0.01 -0.30 0.17 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.43 0.03 -0.02 -0.15 0.01 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1490.4241 1491.4830 1493.5371 Red. masses -- 1.0422 1.0482 1.0553 Frc consts -- 1.3640 1.3739 1.3869 IR Inten -- 2.9415 2.1264 8.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 2 1 -0.03 0.02 0.07 0.08 -0.05 -0.21 -0.01 0.01 0.05 3 1 0.16 0.04 -0.02 -0.40 -0.12 0.04 0.10 0.03 -0.01 4 1 0.02 0.05 -0.14 -0.04 -0.14 0.34 0.01 0.03 -0.09 5 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 7 1 -0.01 -0.02 0.01 0.03 -0.04 -0.01 -0.02 -0.01 0.01 8 6 0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 9 1 0.02 -0.05 -0.04 0.00 -0.02 -0.04 0.00 -0.03 -0.03 10 1 -0.04 0.06 -0.02 -0.03 0.04 -0.01 0.05 -0.04 0.02 11 6 0.01 -0.03 -0.03 0.00 -0.02 0.00 -0.02 -0.05 0.03 12 1 -0.21 0.21 0.55 -0.04 0.00 0.21 0.16 -0.30 -0.04 13 1 -0.38 -0.01 -0.21 -0.03 0.08 -0.20 0.41 0.32 -0.43 14 1 0.40 0.25 0.21 0.12 0.25 0.11 -0.16 0.56 0.09 15 6 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 16 1 -0.17 -0.07 -0.03 0.39 0.08 0.13 -0.12 -0.04 -0.03 17 1 0.03 0.02 0.09 -0.20 0.00 -0.14 0.04 0.01 0.05 18 1 0.02 -0.14 -0.11 -0.05 0.41 0.21 0.02 -0.11 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1502.3924 1515.8312 1591.9228 Red. masses -- 1.0580 1.0544 1.0608 Frc consts -- 1.4070 1.4274 1.5839 IR Inten -- 3.2588 8.5138 16.9097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.03 -0.01 0.02 0.00 0.00 0.00 2 1 -0.42 0.14 -0.28 -0.07 0.06 0.25 -0.01 0.01 0.00 3 1 0.09 -0.34 -0.10 0.47 0.11 -0.06 0.00 -0.01 0.00 4 1 0.06 0.43 -0.15 0.04 0.10 -0.42 0.00 0.01 0.00 5 6 0.03 -0.02 0.02 -0.03 -0.03 0.01 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 7 1 -0.03 0.02 0.00 -0.03 0.01 0.01 0.03 0.03 -0.01 8 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 9 1 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.26 0.78 0.54 10 1 0.00 -0.02 0.00 -0.01 0.01 0.00 0.08 0.10 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.03 0.00 0.00 0.01 0.02 -0.03 0.06 13 1 0.02 0.00 0.02 0.00 0.01 -0.02 -0.01 0.02 -0.04 14 1 -0.02 -0.02 -0.01 0.01 0.02 0.01 0.02 0.04 0.01 15 6 0.02 0.00 -0.03 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.02 -0.27 0.21 0.42 0.22 0.04 0.00 -0.01 0.01 17 1 -0.34 0.15 0.20 -0.01 -0.08 -0.26 -0.01 0.00 0.01 18 1 -0.01 0.25 -0.11 -0.06 0.27 0.33 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3030.0808 3033.3094 3061.6095 Red. masses -- 1.0497 1.0746 1.0351 Frc consts -- 5.6782 5.8255 5.7167 IR Inten -- 7.3646 30.5277 15.0376 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 0.02 -0.03 -0.04 2 1 0.00 0.01 0.00 -0.01 -0.02 0.00 0.22 0.47 -0.09 3 1 0.00 -0.01 0.02 -0.01 0.01 -0.04 0.13 -0.19 0.58 4 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.56 0.04 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.04 -0.02 0.00 -0.07 0.00 0.00 0.00 7 1 -0.10 -0.01 -0.45 0.19 0.02 0.85 0.01 0.00 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 0.01 0.01 -0.04 0.00 0.00 0.00 11 6 -0.04 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 12 1 0.59 0.37 0.08 0.32 0.20 0.05 0.00 0.00 0.00 13 1 0.07 -0.29 -0.16 0.04 -0.17 -0.09 0.00 0.00 0.00 14 1 -0.17 -0.09 0.37 -0.08 -0.05 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.04 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 0.02 18 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.09 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3072.2846 3099.6243 3126.1292 Red. masses -- 1.0366 1.0950 1.0914 Frc consts -- 5.7650 6.1987 6.2844 IR Inten -- 11.0297 9.0744 7.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.02 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.07 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.06 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.03 0.01 -0.12 -0.18 -0.09 0.72 11 6 0.00 0.00 0.00 0.05 0.06 -0.04 -0.01 0.04 0.04 12 1 0.00 0.00 0.00 -0.48 -0.29 -0.08 -0.12 -0.06 -0.01 13 1 0.00 0.00 0.00 0.09 -0.28 -0.16 0.13 -0.51 -0.27 14 1 0.00 0.00 0.00 -0.27 -0.14 0.67 0.10 0.06 -0.22 15 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.20 0.30 0.30 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 -0.15 -0.51 0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.68 0.06 0.03 0.00 0.00 0.00 0.02 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 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.4854 3141.3196 3147.6325 Red. masses -- 1.0959 1.1025 1.1026 Frc consts -- 6.3643 6.4100 6.4366 IR Inten -- 15.9240 19.9216 0.3751 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.06 0.03 -0.06 -0.05 -0.05 0.02 2 1 0.02 0.04 0.00 -0.09 -0.16 0.02 0.25 0.55 -0.10 3 1 -0.03 0.05 -0.15 0.14 -0.21 0.67 -0.05 0.05 -0.18 4 1 -0.14 0.01 -0.01 0.62 -0.04 0.06 0.35 -0.04 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.00 8 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 -0.07 0.61 -0.04 -0.02 0.15 0.00 0.00 0.01 11 6 0.02 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.04 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.14 0.53 0.28 -0.03 0.11 0.06 0.00 0.00 0.00 14 1 -0.15 -0.09 0.37 -0.03 -0.02 0.08 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.02 16 1 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.06 0.11 0.10 17 1 0.00 0.01 0.00 -0.01 -0.03 0.01 -0.11 -0.43 0.10 18 1 0.03 0.00 0.00 -0.02 0.00 0.00 -0.47 -0.03 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3152.2317 3165.4474 3828.0485 Red. masses -- 1.1019 1.1021 1.0685 Frc consts -- 6.4511 6.5061 9.2250 IR Inten -- 18.6923 11.0211 41.0602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.23 0.50 -0.09 0.01 0.03 0.00 0.00 0.00 0.00 3 1 -0.03 0.03 -0.12 0.00 0.00 -0.02 0.00 0.00 0.00 4 1 0.37 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.02 -0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.06 -0.03 0.02 0.03 -0.08 -0.04 0.00 0.00 0.00 16 1 0.08 -0.14 -0.14 -0.34 0.52 0.56 0.00 0.00 0.00 17 1 0.12 0.44 -0.11 0.14 0.47 -0.13 0.00 0.00 0.00 18 1 0.51 0.04 0.03 -0.16 -0.03 -0.01 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 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.72 -0.68 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1142.273901536.850752171.79700 X 0.98223 -0.18692 0.01698 Y 0.18674 0.98234 0.01157 Z -0.01885 -0.00819 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07583 0.05636 0.03988 Rotational constants (GHZ): 1.57995 1.17431 0.83099 1 imaginary frequencies ignored. Zero-point vibrational energy 491407.7 (Joules/Mol) 117.44926 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.94 153.51 197.53 259.40 279.64 (Kelvin) 286.79 318.05 337.08 374.50 424.98 438.33 488.28 532.43 601.48 671.10 741.48 807.55 814.94 886.83 1158.45 1213.74 1285.95 1325.15 1379.32 1398.09 1461.97 1474.88 1525.71 1556.09 1582.94 1625.86 1637.20 1660.19 1747.71 1785.91 1803.70 1906.00 1932.66 2010.17 2026.76 2033.75 2050.48 2052.60 2136.73 2144.39 2145.91 2148.86 2161.60 2180.94 2290.42 4359.61 4364.25 4404.97 4420.33 4459.66 4497.80 4517.01 4519.65 4528.74 4535.35 4554.37 5507.70 Zero-point correction= 0.187167 (Hartree/Particle) Thermal correction to Energy= 0.198946 Thermal correction to Enthalpy= 0.199890 Thermal correction to Gibbs Free Energy= 0.149758 Sum of electronic and zero-point Energies= -536.950591 Sum of electronic and thermal Energies= -536.938813 Sum of electronic and thermal Enthalpies= -536.937869 Sum of electronic and thermal Free Energies= -536.988001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.840 43.570 105.512 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.723 Vibrational 123.063 37.608 33.503 Vibration 1 0.596 1.976 4.659 Vibration 2 0.606 1.944 3.328 Vibration 3 0.614 1.916 2.841 Vibration 4 0.629 1.866 2.325 Vibration 5 0.635 1.848 2.186 Vibration 6 0.637 1.841 2.139 Vibration 7 0.648 1.809 1.950 Vibration 8 0.654 1.788 1.846 Vibration 9 0.668 1.745 1.660 Vibration 10 0.690 1.682 1.443 Vibration 11 0.696 1.665 1.391 Vibration 12 0.719 1.597 1.215 Vibration 13 0.742 1.534 1.080 Vibration 14 0.781 1.431 0.899 Vibration 15 0.824 1.325 0.748 Vibration 16 0.870 1.216 0.621 Vibration 17 0.917 1.115 0.521 Vibration 18 0.922 1.104 0.511 Vibration 19 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.130723D-68 -68.883647 -158.610458 Total V=0 0.161122D+18 17.207155 39.620939 Vib (Bot) 0.130700D-82 -82.883724 -190.846827 Vib (Bot) 1 0.381465D+01 0.581455 1.338849 Vib (Bot) 2 0.192087D+01 0.283498 0.652779 Vib (Bot) 3 0.148215D+01 0.170893 0.393495 Vib (Bot) 4 0.111392D+01 0.046855 0.107888 Vib (Bot) 5 0.102811D+01 0.012040 0.027724 Vib (Bot) 6 0.100058D+01 0.000250 0.000576 Vib (Bot) 7 0.894431D+00 -0.048453 -0.111568 Vib (Bot) 8 0.839109D+00 -0.076181 -0.175414 Vib (Bot) 9 0.746097D+00 -0.127205 -0.292900 Vib (Bot) 10 0.645518D+00 -0.190092 -0.437703 Vib (Bot) 11 0.622596D+00 -0.205794 -0.473858 Vib (Bot) 12 0.547360D+00 -0.261727 -0.602649 Vib (Bot) 13 0.491960D+00 -0.308070 -0.709357 Vib (Bot) 14 0.420644D+00 -0.376085 -0.865968 Vib (Bot) 15 0.362703D+00 -0.440449 -1.014172 Vib (Bot) 16 0.314542D+00 -0.502322 -1.156639 Vib (Bot) 17 0.276565D+00 -0.558202 -1.285308 Vib (Bot) 18 0.272683D+00 -0.564341 -1.299444 Vib (Bot) 19 0.238165D+00 -0.623122 -1.434792 Vib (V=0) 0.161093D+04 3.207078 7.384570 Vib (V=0) 1 0.434728D+01 0.638217 1.469550 Vib (V=0) 2 0.248488D+01 0.395305 0.910224 Vib (V=0) 3 0.206422D+01 0.314755 0.724751 Vib (V=0) 4 0.172099D+01 0.235779 0.542902 Vib (V=0) 5 0.164325D+01 0.215703 0.496674 Vib (V=0) 6 0.161855D+01 0.209126 0.481530 Vib (V=0) 7 0.152470D+01 0.183184 0.421797 Vib (V=0) 8 0.147678D+01 0.169317 0.389866 Vib (V=0) 9 0.139814D+01 0.145552 0.335145 Vib (V=0) 10 0.131651D+01 0.119425 0.274986 Vib (V=0) 11 0.129851D+01 0.113447 0.261221 Vib (V=0) 12 0.124135D+01 0.093895 0.216201 Vib (V=0) 13 0.120144D+01 0.079704 0.183525 Vib (V=0) 14 0.115341D+01 0.061983 0.142721 Vib (V=0) 15 0.111770D+01 0.048325 0.111273 Vib (V=0) 16 0.109071D+01 0.037709 0.086827 Vib (V=0) 17 0.107139D+01 0.029948 0.068958 Vib (V=0) 18 0.106952D+01 0.029190 0.067213 Vib (V=0) 19 0.105383D+01 0.022769 0.052427 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.698968D+06 5.844457 13.457360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001218 0.000000339 -0.000000861 2 1 -0.000000971 0.000000168 -0.000001044 3 1 0.000000390 0.000000757 -0.000000413 4 1 -0.000000355 -0.000000640 -0.000000150 5 6 -0.000000514 0.000000886 0.000000809 6 6 -0.000000435 -0.000003019 0.000003658 7 1 -0.000000218 -0.000000958 0.000000139 8 6 -0.000003229 -0.000003721 0.000001401 9 1 0.000004314 0.000002337 -0.000002246 10 1 0.000000482 0.000000572 0.000000643 11 6 0.000001945 0.000001703 0.000001029 12 1 0.000000498 0.000000122 0.000000145 13 1 -0.000000283 0.000000107 0.000001334 14 1 0.000000570 0.000001431 0.000000871 15 6 0.000000519 -0.000001049 -0.000000886 16 1 -0.000001029 -0.000001820 0.000000253 17 1 0.000001167 -0.000001262 -0.000001015 18 1 -0.000000190 0.000000794 0.000000080 19 8 -0.000001239 0.000007623 0.000007656 20 8 -0.000000129 -0.000010204 -0.000006806 21 8 0.000027427 0.000006931 0.000000209 22 8 -0.000025304 -0.000000418 -0.000005012 23 1 -0.000002198 -0.000000680 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027427 RMS 0.000005180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027234 RMS 0.000003342 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 --- -0.18009 0.00154 0.00254 0.00258 0.00300 Eigenvalues --- 0.00587 0.00899 0.01433 0.02659 0.03250 Eigenvalues --- 0.04063 0.04365 0.04446 0.04534 0.04637 Eigenvalues --- 0.04958 0.05655 0.05751 0.06260 0.06941 Eigenvalues --- 0.07565 0.08292 0.09852 0.11266 0.12112 Eigenvalues --- 0.12346 0.12681 0.13638 0.14373 0.14519 Eigenvalues --- 0.14886 0.14966 0.15660 0.16476 0.18909 Eigenvalues --- 0.18961 0.19932 0.23428 0.24406 0.24855 Eigenvalues --- 0.26832 0.28272 0.29328 0.29933 0.31336 Eigenvalues --- 0.32450 0.33272 0.33427 0.34066 0.34265 Eigenvalues --- 0.34377 0.34499 0.34551 0.34672 0.34811 Eigenvalues --- 0.34948 0.35049 0.35327 0.42435 0.52541 Eigenvalues --- 0.55115 0.74128 1.49252 Eigenvectors required to have negative eigenvalues: R13 R20 A14 D34 A18 1 0.94629 -0.17635 -0.06834 0.06400 0.06049 D42 D44 A11 D35 A34 1 -0.05945 0.05894 -0.05737 -0.05726 -0.05516 Angle between quadratic step and forces= 80.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033677 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 0.00000 0.00000 0.00000 0.00000 2.05721 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R4 2.86903 0.00000 0.00000 0.00000 0.00000 2.86903 R5 2.95357 0.00000 0.00000 0.00001 0.00001 2.95358 R6 2.87560 0.00000 0.00000 0.00001 0.00001 2.87561 R7 2.69871 0.00000 0.00000 -0.00001 -0.00001 2.69871 R8 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R9 2.85076 0.00000 0.00000 0.00001 0.00001 2.85076 R10 2.68856 -0.00001 0.00000 -0.00003 -0.00003 2.68852 R11 2.05566 0.00000 0.00000 0.00000 0.00000 2.05565 R12 2.83680 0.00000 0.00000 0.00000 0.00000 2.83680 R13 2.24290 0.00000 0.00000 0.00002 0.00002 2.24291 R14 2.06740 0.00000 0.00000 0.00000 0.00000 2.06740 R15 2.05742 0.00000 0.00000 0.00000 0.00000 2.05742 R16 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R17 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R18 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R19 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R20 2.62214 -0.00001 0.00000 -0.00005 -0.00005 2.62210 R21 2.69267 0.00003 0.00000 0.00010 0.00010 2.69277 R22 1.81925 0.00000 0.00000 0.00000 0.00000 1.81925 A1 1.90119 0.00000 0.00000 0.00000 0.00000 1.90119 A2 1.89826 0.00000 0.00000 0.00000 0.00000 1.89825 A3 1.91518 0.00000 0.00000 0.00000 0.00000 1.91518 A4 1.89634 0.00000 0.00000 0.00000 0.00000 1.89635 A5 1.92932 0.00000 0.00000 -0.00001 -0.00001 1.92931 A6 1.92305 0.00000 0.00000 0.00001 0.00001 1.92306 A7 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A8 1.94913 0.00000 0.00000 0.00001 0.00001 1.94914 A9 1.82144 0.00000 0.00000 0.00000 0.00000 1.82144 A10 1.96479 0.00000 0.00000 0.00000 0.00000 1.96479 A11 1.83253 0.00000 0.00000 0.00001 0.00001 1.83254 A12 1.95729 0.00000 0.00000 -0.00001 -0.00001 1.95727 A13 1.86910 0.00000 0.00000 0.00001 0.00001 1.86911 A14 1.97302 0.00000 0.00000 0.00001 0.00001 1.97303 A15 1.83721 0.00000 0.00000 -0.00001 -0.00001 1.83720 A16 1.91349 0.00000 0.00000 0.00001 0.00001 1.91350 A17 1.90201 0.00000 0.00000 0.00000 0.00000 1.90201 A18 1.96471 0.00000 0.00000 -0.00001 -0.00001 1.96470 A19 1.96350 0.00000 0.00000 0.00001 0.00001 1.96351 A20 2.05733 0.00000 0.00000 -0.00002 -0.00002 2.05731 A21 2.01265 0.00000 0.00000 0.00001 0.00001 2.01266 A22 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A23 1.94645 0.00000 0.00000 0.00000 0.00000 1.94645 A24 1.93850 0.00000 0.00000 0.00000 0.00000 1.93850 A25 1.88639 0.00000 0.00000 0.00000 0.00000 1.88639 A26 1.88213 0.00000 0.00000 -0.00001 -0.00001 1.88213 A27 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A28 1.95564 0.00000 0.00000 0.00003 0.00003 1.95567 A29 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A30 1.90081 0.00000 0.00000 -0.00002 -0.00002 1.90079 A31 1.89490 0.00000 0.00000 -0.00001 -0.00001 1.89489 A32 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A33 1.90345 0.00000 0.00000 0.00000 0.00000 1.90345 A34 1.91918 0.00001 0.00000 -0.00002 -0.00002 1.91916 A35 1.75013 0.00000 0.00000 -0.00001 -0.00001 1.75012 A36 1.88293 0.00000 0.00000 -0.00003 -0.00003 1.88290 A37 1.76893 0.00000 0.00000 -0.00004 -0.00004 1.76889 D1 -1.02601 0.00000 0.00000 0.00032 0.00032 -1.02569 D2 1.17669 0.00000 0.00000 0.00032 0.00032 1.17702 D3 -2.98829 0.00000 0.00000 0.00031 0.00031 -2.98798 D4 1.07122 0.00000 0.00000 0.00032 0.00032 1.07154 D5 -3.00926 0.00000 0.00000 0.00032 0.00032 -3.00894 D6 -0.89105 0.00000 0.00000 0.00031 0.00031 -0.89075 D7 -3.11568 0.00000 0.00000 0.00032 0.00032 -3.11536 D8 -0.91298 0.00000 0.00000 0.00032 0.00032 -0.91266 D9 1.20523 0.00000 0.00000 0.00031 0.00031 1.20554 D10 -0.71224 0.00000 0.00000 0.00015 0.00015 -0.71209 D11 -2.82154 0.00000 0.00000 0.00013 0.00013 -2.82141 D12 1.31034 0.00000 0.00000 0.00015 0.00015 1.31049 D13 -2.90617 0.00000 0.00000 0.00014 0.00014 -2.90603 D14 1.26772 0.00000 0.00000 0.00012 0.00012 1.26784 D15 -0.88358 0.00000 0.00000 0.00014 0.00014 -0.88344 D16 1.24293 0.00000 0.00000 0.00016 0.00016 1.24308 D17 -0.86638 0.00000 0.00000 0.00014 0.00014 -0.86624 D18 -3.01767 0.00000 0.00000 0.00015 0.00015 -3.01752 D19 -3.07971 0.00000 0.00000 0.00061 0.00061 -3.07910 D20 -0.97244 0.00000 0.00000 0.00061 0.00061 -0.97183 D21 1.11077 0.00000 0.00000 0.00060 0.00060 1.11137 D22 -0.89604 0.00000 0.00000 0.00061 0.00061 -0.89543 D23 1.21124 0.00000 0.00000 0.00061 0.00061 1.21185 D24 -2.98874 0.00000 0.00000 0.00060 0.00060 -2.98814 D25 1.16601 0.00000 0.00000 0.00061 0.00061 1.16662 D26 -3.00990 0.00000 0.00000 0.00061 0.00061 -3.00929 D27 -0.92670 0.00000 0.00000 0.00060 0.00060 -0.92610 D28 -3.02716 0.00000 0.00000 0.00004 0.00004 -3.02712 D29 1.22459 0.00000 0.00000 0.00004 0.00004 1.22463 D30 -0.91437 0.00000 0.00000 0.00005 0.00005 -0.91432 D31 -1.56958 0.00000 0.00000 -0.00023 -0.00023 -1.56981 D32 2.30570 0.00000 0.00000 -0.00023 -0.00023 2.30547 D33 2.62970 0.00000 0.00000 -0.00025 -0.00025 2.62945 D34 0.22180 0.00000 0.00000 -0.00025 -0.00025 0.22155 D35 0.50948 0.00000 0.00000 -0.00025 -0.00025 0.50923 D36 -1.89842 0.00000 0.00000 -0.00025 -0.00025 -1.89867 D37 -3.03380 0.00000 0.00000 -0.00001 -0.00001 -3.03381 D38 -1.03395 0.00000 0.00000 -0.00001 -0.00001 -1.03396 D39 1.09279 0.00000 0.00000 -0.00001 -0.00001 1.09279 D40 1.16507 0.00000 0.00000 -0.00031 -0.00031 1.16476 D41 -3.02704 0.00000 0.00000 -0.00030 -0.00030 -3.02734 D42 -0.91564 0.00000 0.00000 -0.00030 -0.00030 -0.91594 D43 -1.22278 0.00000 0.00000 -0.00031 -0.00031 -1.22309 D44 0.86830 0.00000 0.00000 -0.00030 -0.00030 0.86799 D45 2.97969 0.00000 0.00000 -0.00030 -0.00030 2.97939 D46 -0.92293 -0.00001 0.00000 -0.00010 -0.00010 -0.92304 D47 1.87095 0.00000 0.00000 0.00058 0.00058 1.87154 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-6.839402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5182 -DE/DX = 0.0 ! ! R5 R(5,6) 1.563 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4281 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5086 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4227 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5012 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1869 -DE/DX = 0.0 ! ! R14 R(11,12) 1.094 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0879 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3876 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4249 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9627 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7621 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7318 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6525 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5421 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1827 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.5969 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.6771 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.3608 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5744 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.9962 -DE/DX = 0.0 ! ! A12 A(15,5,19) 112.1442 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0918 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.0457 -DE/DX = 0.0 ! ! A15 A(5,6,21) 105.2647 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.6351 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.9774 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.5695 -DE/DX = 0.0 ! ! A19 A(6,8,10) 112.5002 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.8762 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.3165 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.8527 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.5232 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.0677 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.0821 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.8382 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.3536 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.0499 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.81 -DE/DX = 0.0 ! ! A30 A(5,15,18) 108.9082 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5699 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3902 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0596 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.961 -DE/DX = 0.0 ! ! A35 A(9,20,19) 100.2751 -DE/DX = 0.0 ! ! A36 A(6,21,22) 107.8839 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.3523 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.7862 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 67.4195 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -171.2164 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.3767 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -172.4177 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -51.0536 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.5154 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.3097 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 69.0544 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -40.8085 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -161.6626 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 75.0771 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -166.5112 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 72.6348 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -50.6255 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 71.2144 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -49.6396 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) -172.8999 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.4543 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -55.7165 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 63.6423 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -51.339 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 69.3987 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -171.2425 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 66.8074 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -172.4548 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.096 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -173.4435 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 70.1636 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -52.3895 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -89.9303 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 132.1072 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 150.6706 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 12.7081 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 29.191 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -108.7716 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) -173.8237 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -59.2407 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) 62.6125 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 66.7538 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -173.4365 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -52.4623 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -70.0601 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 49.7497 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 170.7239 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -52.8802 -DE/DX = 0.0 ! ! 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THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 4 days 18 hours 1 minutes 12.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 11:34:23 2017.