Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9388586/Gau-94519.inp" -scrdir="/scratch/9388586/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 94524. 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 27-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=2-ma-14-ts04-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) 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; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.89069 -1.18382 -0.18144 1 -2.28971 -1.18469 -1.20392 1 -1.40319 -2.14627 0.0065 1 -2.73311 -1.08354 0.51246 6 -0.89647 -0.03458 0.00618 6 0.36955 -0.16901 -0.88095 1 0.26584 0.31476 -1.8614 1 0.58467 -1.23096 -1.0557 6 1.48343 0.43663 -0.01875 1 0.83208 0.22121 1.07957 1 1.53409 1.52965 -0.05668 6 2.83435 -0.23447 0.00784 1 3.32626 -0.14169 -0.97444 1 3.50114 0.21796 0.75079 1 2.7448 -1.30496 0.22735 6 -1.58644 1.32545 -0.18478 1 -0.88008 2.15068 -0.03828 1 -2.01593 1.41491 -1.1911 1 -2.39307 1.44283 0.54744 8 -0.36952 -0.13013 1.34611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5312 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5517 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.443 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0982 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5333 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.295 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5087 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1025 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.096 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0964 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7245 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0857 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5368 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2955 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.46 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6608 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.2467 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.9439 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 107.5304 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.8323 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 103.132 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 109.7488 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.2778 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.5588 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 103.7101 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6133 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 113.3676 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2284 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 92.6264 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.1089 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 118.9942 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 102.6335 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.189 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 113.7825 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.2669 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9057 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.3889 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3234 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.2774 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.4819 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.1198 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 111.2004 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.0138 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.2578 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 107.7251 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.411 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.198 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 62.5143 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) -177.4643 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.1767 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -177.111 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -57.0896 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.0955 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -57.1922 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 62.8292 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 90.2673 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -29.8928 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -146.4073 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -35.9743 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -156.1344 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 87.3511 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -153.8299 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 86.01 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -30.5045 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 179.2647 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -60.0676 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 60.0526 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -53.2468 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 67.4209 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -172.459 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 60.5738 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) -178.7585 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -58.6383 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 23.246 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -81.8476 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 139.292 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 146.5124 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 41.4189 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -97.4415 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -93.5005 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 161.406 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 22.5456 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 67.6864 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -172.9336 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -51.3028 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) 173.4112 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) -67.2088 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) 54.422 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -71.3004 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 48.0796 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 169.7105 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890692 -1.183820 -0.181444 2 1 0 -2.289712 -1.184690 -1.203924 3 1 0 -1.403189 -2.146268 0.006504 4 1 0 -2.733112 -1.083537 0.512456 5 6 0 -0.896470 -0.034583 0.006181 6 6 0 0.369545 -0.169014 -0.880949 7 1 0 0.265836 0.314760 -1.861402 8 1 0 0.584670 -1.230959 -1.055700 9 6 0 1.483429 0.436625 -0.018753 10 1 0 0.832083 0.221214 1.079571 11 1 0 1.534085 1.529648 -0.056676 12 6 0 2.834352 -0.234474 0.007835 13 1 0 3.326261 -0.141685 -0.974436 14 1 0 3.501139 0.217961 0.750787 15 1 0 2.744799 -1.304961 0.227349 16 6 0 -1.586435 1.325452 -0.184775 17 1 0 -0.880076 2.150682 -0.038277 18 1 0 -2.015932 1.414909 -1.191102 19 1 0 -2.393066 1.442826 0.547441 20 8 0 -0.369521 -0.130126 1.346105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097581 0.000000 3 H 1.095121 1.782047 0.000000 4 H 1.096004 1.775611 1.775973 0.000000 5 C 1.531152 2.174448 2.171630 2.174827 0.000000 6 C 2.574453 2.864884 2.799945 3.521990 1.551730 7 H 3.117469 3.035038 3.511606 4.072361 2.227299 8 H 2.625636 2.878573 2.432622 3.672673 2.180065 9 C 3.746599 4.274329 3.873569 4.513568 2.426227 10 H 3.313274 4.115400 3.428248 3.838569 2.050730 11 H 4.371221 4.827549 4.705734 5.036032 2.891084 12 C 4.823186 5.350449 4.648840 5.654397 3.736173 13 H 5.378799 5.716614 5.229560 6.309828 4.336420 14 H 5.648530 6.270748 5.495086 6.373114 4.467346 15 H 4.655058 5.235390 4.238204 5.489793 3.862851 16 C 2.527653 2.798942 3.481811 2.757576 1.536949 17 H 3.487226 3.804013 4.328907 3.767920 2.185779 18 H 2.790786 2.614007 3.806796 3.107843 2.188083 19 H 2.771808 3.159399 3.762189 2.549385 2.171520 20 O 2.399508 3.361828 2.632077 2.681516 1.442983 6 7 8 9 10 6 C 0.000000 7 H 1.098217 0.000000 8 H 1.097517 1.772021 0.000000 9 C 1.533270 2.211954 2.159598 0.000000 10 H 2.051794 2.996449 2.594109 1.294978 0.000000 11 H 2.218340 2.518222 3.085513 1.094853 1.869723 12 C 2.620972 3.223814 2.680515 1.508666 2.316323 13 H 2.958320 3.218890 2.951177 2.154948 3.251394 14 H 3.552350 4.159337 3.724051 2.170521 2.689232 15 H 2.856664 3.623760 2.513533 2.164427 2.591134 16 C 2.558113 2.695085 3.465176 3.200257 2.944001 17 H 2.766340 2.829754 3.823104 2.919680 2.811391 18 H 2.880192 2.620323 3.712423 3.817980 3.833021 19 H 3.502905 3.760960 4.311160 4.044778 3.489568 20 O 2.346806 3.299955 2.809089 2.370120 1.279974 11 12 13 14 15 11 H 0.000000 12 C 2.192483 0.000000 13 H 2.616779 1.102470 0.000000 14 H 2.498364 1.096029 1.770966 0.000000 15 H 3.095401 1.096425 1.770762 1.779137 0.000000 16 C 3.129816 4.691889 5.187546 5.290106 5.084143 17 H 2.492829 4.414530 4.881046 4.853151 5.015151 18 H 3.728634 5.261480 5.568568 5.970066 5.663414 19 H 3.974294 5.516376 6.126784 6.023562 5.835276 20 O 2.889007 3.473709 4.363926 3.931613 3.511530 16 17 18 19 20 16 C 0.000000 17 H 1.096088 0.000000 18 H 1.097800 1.777790 0.000000 19 H 1.095705 1.770103 1.779197 0.000000 20 O 2.437864 2.716480 3.396354 2.684544 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890692 -1.183820 -0.181444 2 1 0 -2.289712 -1.184690 -1.203924 3 1 0 -1.403189 -2.146268 0.006504 4 1 0 -2.733112 -1.083537 0.512456 5 6 0 -0.896470 -0.034583 0.006181 6 6 0 0.369545 -0.169014 -0.880949 7 1 0 0.265836 0.314760 -1.861402 8 1 0 0.584670 -1.230959 -1.055700 9 6 0 1.483429 0.436625 -0.018753 10 1 0 0.832083 0.221214 1.079571 11 1 0 1.534085 1.529648 -0.056676 12 6 0 2.834352 -0.234474 0.007835 13 1 0 3.326261 -0.141685 -0.974436 14 1 0 3.501139 0.217961 0.750787 15 1 0 2.744799 -1.304961 0.227349 16 6 0 -1.586435 1.325452 -0.184775 17 1 0 -0.880076 2.150682 -0.038277 18 1 0 -2.015932 1.414909 -1.191102 19 1 0 -2.393066 1.442826 0.547441 20 8 0 -0.369521 -0.130126 1.346105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4677309 1.5833341 1.5187487 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 329.1171979292 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 329.1051266308 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.30D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 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) = -311.621290157 A.U. after 18 cycles NFock= 18 Conv=0.37D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.13524289D+03 **** Warning!!: The largest beta MO coefficient is 0.12950397D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 5.36D-14 1.59D-09 XBig12= 1.37D-01 1.41D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 5.52D-03 1.78D-02. 57 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 2.22D-04 3.77D-03. 57 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 3.82D-06 2.07D-04. 57 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 3.96D-08 1.48D-05. 57 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 5.17D-10 1.81D-06. 57 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 5.38D-12 1.80D-07. 35 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 5.49D-14 1.39D-08. 15 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 9.76D-15 7.63D-09. 10 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 8.62D-15 5.75D-09. 9 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 9.64D-15 7.53D-09. 8 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 5.44D-15 6.62D-09. 8 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 5.38D-15 5.01D-09. 6 vectors produced by pass 13 Test12= 5.36D-14 1.59D-09 XBig12= 2.85D-15 3.10D-09. 6 vectors produced by pass 14 Test12= 5.36D-14 1.59D-09 XBig12= 1.10D-14 6.30D-09. 6 vectors produced by pass 15 Test12= 5.36D-14 1.59D-09 XBig12= 1.17D-14 7.93D-09. 6 vectors produced by pass 16 Test12= 5.36D-14 1.59D-09 XBig12= 8.33D-15 5.13D-09. 6 vectors produced by pass 17 Test12= 5.36D-14 1.59D-09 XBig12= 1.35D-14 6.08D-09. 6 vectors produced by pass 18 Test12= 5.36D-14 1.59D-09 XBig12= 7.00D-15 4.18D-09. 6 vectors produced by pass 19 Test12= 5.36D-14 1.59D-09 XBig12= 6.80D-15 4.37D-09. 2 vectors produced by pass 20 Test12= 5.36D-14 1.59D-09 XBig12= 3.15D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 528 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.25357 -10.34114 -10.31722 -10.29086 -10.29069 Alpha occ. eigenvalues -- -10.27293 -10.27065 -1.10049 -0.90191 -0.86680 Alpha occ. eigenvalues -- -0.79419 -0.78401 -0.69920 -0.62897 -0.59259 Alpha occ. eigenvalues -- -0.56147 -0.53366 -0.52806 -0.50552 -0.48677 Alpha occ. eigenvalues -- -0.48211 -0.46403 -0.45588 -0.44273 -0.42805 Alpha occ. eigenvalues -- -0.42581 -0.39548 -0.34894 -0.32615 Alpha virt. eigenvalues -- 0.02907 0.03595 0.03842 0.04167 0.05240 Alpha virt. eigenvalues -- 0.05510 0.05553 0.06268 0.06463 0.07691 Alpha virt. eigenvalues -- 0.07823 0.08091 0.08528 0.10484 0.11222 Alpha virt. eigenvalues -- 0.11684 0.11960 0.12335 0.12590 0.12929 Alpha virt. eigenvalues -- 0.13554 0.14094 0.14245 0.14407 0.14948 Alpha virt. eigenvalues -- 0.14999 0.15507 0.16138 0.16871 0.17452 Alpha virt. eigenvalues -- 0.17530 0.17832 0.18414 0.19341 0.20704 Alpha virt. eigenvalues -- 0.21048 0.21226 0.22025 0.22627 0.23393 Alpha virt. eigenvalues -- 0.24536 0.24633 0.25064 0.25308 0.25579 Alpha virt. eigenvalues -- 0.25963 0.26844 0.27581 0.28056 0.28592 Alpha virt. eigenvalues -- 0.29066 0.29913 0.30313 0.30954 0.31422 Alpha virt. eigenvalues -- 0.32057 0.32454 0.33454 0.34129 0.34393 Alpha virt. eigenvalues -- 0.34621 0.34937 0.35408 0.36175 0.36414 Alpha virt. eigenvalues -- 0.36734 0.37176 0.37594 0.38048 0.38312 Alpha virt. eigenvalues -- 0.38898 0.39160 0.39481 0.39962 0.40488 Alpha virt. eigenvalues -- 0.40672 0.40838 0.41853 0.42015 0.42183 Alpha virt. eigenvalues -- 0.42524 0.43280 0.43431 0.44114 0.44748 Alpha virt. eigenvalues -- 0.45087 0.45579 0.45949 0.46645 0.46950 Alpha virt. eigenvalues -- 0.47195 0.48066 0.48730 0.49071 0.49421 Alpha virt. eigenvalues -- 0.49809 0.50825 0.51526 0.52622 0.52730 Alpha virt. eigenvalues -- 0.53066 0.53841 0.54278 0.54922 0.55254 Alpha virt. eigenvalues -- 0.55871 0.56128 0.57122 0.57247 0.57925 Alpha virt. eigenvalues -- 0.58422 0.59422 0.59538 0.60500 0.60790 Alpha virt. eigenvalues -- 0.61038 0.62524 0.63595 0.63764 0.64335 Alpha virt. eigenvalues -- 0.64840 0.65611 0.65930 0.67155 0.68399 Alpha virt. eigenvalues -- 0.68717 0.69887 0.70227 0.71053 0.71550 Alpha virt. eigenvalues -- 0.72866 0.73312 0.74136 0.75003 0.75605 Alpha virt. eigenvalues -- 0.76739 0.77501 0.77619 0.78922 0.79543 Alpha virt. eigenvalues -- 0.79744 0.80068 0.80589 0.81187 0.82288 Alpha virt. eigenvalues -- 0.82864 0.83046 0.83621 0.83943 0.84786 Alpha virt. eigenvalues -- 0.86198 0.86708 0.87274 0.87417 0.88231 Alpha virt. eigenvalues -- 0.88751 0.88962 0.89236 0.89789 0.90650 Alpha virt. eigenvalues -- 0.91272 0.92212 0.92434 0.93976 0.94583 Alpha virt. eigenvalues -- 0.94669 0.95549 0.96584 0.96956 0.97486 Alpha virt. eigenvalues -- 0.97850 0.98720 0.99100 0.99797 0.99927 Alpha virt. eigenvalues -- 1.00929 1.02424 1.03720 1.04511 1.05068 Alpha virt. eigenvalues -- 1.05530 1.05894 1.06556 1.07300 1.08269 Alpha virt. eigenvalues -- 1.08996 1.09938 1.10377 1.10979 1.11647 Alpha virt. eigenvalues -- 1.12551 1.12762 1.13314 1.13612 1.14721 Alpha virt. eigenvalues -- 1.15701 1.16487 1.16822 1.18266 1.18561 Alpha virt. eigenvalues -- 1.19270 1.20597 1.21125 1.21397 1.21977 Alpha virt. eigenvalues -- 1.23126 1.24093 1.24538 1.24838 1.25807 Alpha virt. eigenvalues -- 1.26631 1.27152 1.28287 1.28651 1.29212 Alpha virt. eigenvalues -- 1.29970 1.31051 1.32206 1.33047 1.33444 Alpha virt. eigenvalues -- 1.35110 1.36921 1.37339 1.37717 1.38403 Alpha virt. eigenvalues -- 1.38934 1.39814 1.41126 1.41421 1.42170 Alpha virt. eigenvalues -- 1.42534 1.44345 1.45370 1.45683 1.46740 Alpha virt. eigenvalues -- 1.47483 1.48767 1.49361 1.49620 1.50811 Alpha virt. eigenvalues -- 1.51193 1.52699 1.53021 1.53707 1.54435 Alpha virt. eigenvalues -- 1.55422 1.56356 1.56678 1.57484 1.58129 Alpha virt. eigenvalues -- 1.59487 1.59917 1.61141 1.61299 1.61874 Alpha virt. eigenvalues -- 1.62203 1.62636 1.62951 1.63677 1.64417 Alpha virt. eigenvalues -- 1.65197 1.65659 1.66014 1.66454 1.67729 Alpha virt. eigenvalues -- 1.67898 1.69324 1.69508 1.70059 1.70493 Alpha virt. eigenvalues -- 1.73391 1.73787 1.74449 1.74883 1.75588 Alpha virt. eigenvalues -- 1.76257 1.76804 1.77697 1.78055 1.78767 Alpha virt. eigenvalues -- 1.79719 1.81413 1.82394 1.83218 1.83891 Alpha virt. eigenvalues -- 1.84361 1.84709 1.85539 1.86959 1.87782 Alpha virt. eigenvalues -- 1.88340 1.90040 1.90494 1.92560 1.93883 Alpha virt. eigenvalues -- 1.94902 1.95936 1.96805 1.97192 1.98318 Alpha virt. eigenvalues -- 2.00311 2.00614 2.01507 2.02411 2.03444 Alpha virt. eigenvalues -- 2.04672 2.05618 2.06027 2.06755 2.09378 Alpha virt. eigenvalues -- 2.09864 2.10295 2.11389 2.12321 2.14065 Alpha virt. eigenvalues -- 2.14745 2.15867 2.16171 2.16309 2.18515 Alpha virt. eigenvalues -- 2.20152 2.20278 2.21473 2.22023 2.23176 Alpha virt. eigenvalues -- 2.24880 2.26033 2.26558 2.27744 2.29134 Alpha virt. eigenvalues -- 2.30208 2.32140 2.34339 2.35925 2.36482 Alpha virt. eigenvalues -- 2.38328 2.39401 2.41375 2.44133 2.45146 Alpha virt. eigenvalues -- 2.46095 2.50524 2.53868 2.54907 2.55629 Alpha virt. eigenvalues -- 2.59688 2.63357 2.68655 2.72626 2.74167 Alpha virt. eigenvalues -- 2.74342 2.79027 2.81791 2.84121 2.87381 Alpha virt. eigenvalues -- 2.88649 2.93154 2.94528 2.99002 3.00189 Alpha virt. eigenvalues -- 3.02400 3.06776 3.09034 3.10193 3.13196 Alpha virt. eigenvalues -- 3.14527 3.18449 3.19871 3.21147 3.24850 Alpha virt. eigenvalues -- 3.26749 3.28400 3.29088 3.31083 3.32415 Alpha virt. eigenvalues -- 3.34229 3.34851 3.36479 3.37520 3.39244 Alpha virt. eigenvalues -- 3.41215 3.41381 3.42969 3.43165 3.44407 Alpha virt. eigenvalues -- 3.46304 3.48208 3.49003 3.50241 3.51016 Alpha virt. eigenvalues -- 3.51736 3.52369 3.53626 3.54772 3.55200 Alpha virt. eigenvalues -- 3.56085 3.57079 3.58061 3.58593 3.59856 Alpha virt. eigenvalues -- 3.60844 3.61523 3.62872 3.64505 3.66129 Alpha virt. eigenvalues -- 3.67591 3.68210 3.69756 3.70764 3.72466 Alpha virt. eigenvalues -- 3.73693 3.74396 3.75268 3.76080 3.77514 Alpha virt. eigenvalues -- 3.78020 3.78333 3.80485 3.81297 3.81761 Alpha virt. eigenvalues -- 3.82888 3.84589 3.85353 3.87880 3.89068 Alpha virt. eigenvalues -- 3.89965 3.90587 3.92102 3.93488 3.93967 Alpha virt. eigenvalues -- 3.95544 3.96242 3.97361 3.99005 4.00028 Alpha virt. eigenvalues -- 4.01860 4.03195 4.03992 4.04865 4.05788 Alpha virt. eigenvalues -- 4.07071 4.07892 4.08307 4.09506 4.10470 Alpha virt. eigenvalues -- 4.12210 4.13828 4.14266 4.15323 4.16486 Alpha virt. eigenvalues -- 4.19124 4.21108 4.22355 4.24107 4.25984 Alpha virt. eigenvalues -- 4.26457 4.29118 4.30108 4.30489 4.33227 Alpha virt. eigenvalues -- 4.33989 4.36389 4.37311 4.40336 4.40550 Alpha virt. eigenvalues -- 4.42214 4.45360 4.46267 4.47507 4.49003 Alpha virt. eigenvalues -- 4.50352 4.51896 4.53123 4.55611 4.56684 Alpha virt. eigenvalues -- 4.57580 4.57919 4.59369 4.61258 4.61981 Alpha virt. eigenvalues -- 4.64176 4.64818 4.65354 4.66341 4.67350 Alpha virt. eigenvalues -- 4.70152 4.70673 4.71767 4.73642 4.75810 Alpha virt. eigenvalues -- 4.78380 4.79374 4.81550 4.84252 4.85388 Alpha virt. eigenvalues -- 4.86252 4.88326 4.89109 4.90196 4.92366 Alpha virt. eigenvalues -- 4.92992 4.94279 4.96976 4.98757 5.00153 Alpha virt. eigenvalues -- 5.01340 5.01678 5.02676 5.03629 5.05174 Alpha virt. eigenvalues -- 5.06979 5.09211 5.09887 5.11571 5.13810 Alpha virt. eigenvalues -- 5.14167 5.15962 5.18206 5.20352 5.21273 Alpha virt. eigenvalues -- 5.22144 5.24066 5.25091 5.27627 5.30162 Alpha virt. eigenvalues -- 5.30760 5.33133 5.34681 5.36074 5.39230 Alpha virt. eigenvalues -- 5.39669 5.42065 5.42923 5.45081 5.47182 Alpha virt. eigenvalues -- 5.48029 5.48747 5.51779 5.52248 5.54437 Alpha virt. eigenvalues -- 5.58808 5.59953 5.60306 5.64168 5.69411 Alpha virt. eigenvalues -- 5.72076 5.77205 5.79536 5.81301 5.82056 Alpha virt. eigenvalues -- 5.87528 5.89023 5.91802 5.93029 5.93808 Alpha virt. eigenvalues -- 5.95578 5.96286 5.98559 6.01698 6.05008 Alpha virt. eigenvalues -- 6.08011 6.13349 6.20444 6.29473 6.40094 Alpha virt. eigenvalues -- 6.44388 6.53508 6.55358 6.55941 6.58002 Alpha virt. eigenvalues -- 6.61735 6.66406 6.71035 6.74623 6.77149 Alpha virt. eigenvalues -- 6.81723 6.83440 6.96239 7.14060 7.23950 Alpha virt. eigenvalues -- 7.24419 7.51011 7.56942 7.73147 8.02014 Alpha virt. eigenvalues -- 15.48894 16.69780 17.48766 17.59146 18.20297 Alpha virt. eigenvalues -- 18.86901 19.04927 Beta occ. eigenvalues -- -19.24049 -10.34135 -10.31020 -10.29102 -10.29086 Beta occ. eigenvalues -- -10.27270 -10.27067 -1.06953 -0.88794 -0.86009 Beta occ. eigenvalues -- -0.79176 -0.78367 -0.68568 -0.62268 -0.56237 Beta occ. eigenvalues -- -0.55489 -0.52935 -0.52514 -0.49963 -0.47964 Beta occ. eigenvalues -- -0.47797 -0.46172 -0.44483 -0.44038 -0.42290 Beta occ. eigenvalues -- -0.41121 -0.38069 -0.33597 Beta virt. eigenvalues -- -0.04600 0.03023 0.03668 0.03886 0.04217 Beta virt. eigenvalues -- 0.05295 0.05578 0.05634 0.06304 0.06492 Beta virt. eigenvalues -- 0.07722 0.07879 0.08153 0.08563 0.10619 Beta virt. eigenvalues -- 0.11289 0.11728 0.12047 0.12377 0.12647 Beta virt. eigenvalues -- 0.12978 0.13590 0.14141 0.14286 0.14467 Beta virt. eigenvalues -- 0.15017 0.15115 0.15559 0.16192 0.17005 Beta virt. eigenvalues -- 0.17526 0.17606 0.17867 0.18463 0.19475 Beta virt. eigenvalues -- 0.20835 0.21229 0.21325 0.22093 0.22777 Beta virt. eigenvalues -- 0.23450 0.24592 0.24942 0.25137 0.25540 Beta virt. eigenvalues -- 0.25782 0.26183 0.27005 0.27939 0.28174 Beta virt. eigenvalues -- 0.28802 0.29223 0.30035 0.30436 0.31053 Beta virt. eigenvalues -- 0.31698 0.32152 0.32508 0.33509 0.34194 Beta virt. eigenvalues -- 0.34466 0.34752 0.35108 0.35533 0.36349 Beta virt. eigenvalues -- 0.36749 0.36844 0.37250 0.37731 0.38252 Beta virt. eigenvalues -- 0.38491 0.39001 0.39224 0.39565 0.40034 Beta virt. eigenvalues -- 0.40548 0.40797 0.41021 0.41917 0.42063 Beta virt. eigenvalues -- 0.42388 0.42567 0.43535 0.43556 0.44269 Beta virt. eigenvalues -- 0.44842 0.45204 0.45719 0.46095 0.46730 Beta virt. eigenvalues -- 0.47129 0.47320 0.48326 0.48836 0.49123 Beta virt. eigenvalues -- 0.49519 0.49921 0.50859 0.51588 0.52683 Beta virt. eigenvalues -- 0.53118 0.53150 0.53981 0.54318 0.54964 Beta virt. eigenvalues -- 0.55345 0.55913 0.56196 0.57172 0.57617 Beta virt. eigenvalues -- 0.57967 0.58630 0.59528 0.59609 0.60635 Beta virt. eigenvalues -- 0.60892 0.61222 0.62838 0.63735 0.63857 Beta virt. eigenvalues -- 0.64475 0.64921 0.65664 0.66018 0.67289 Beta virt. eigenvalues -- 0.68492 0.68769 0.69958 0.70379 0.71309 Beta virt. eigenvalues -- 0.71607 0.72942 0.73426 0.74177 0.75090 Beta virt. eigenvalues -- 0.75658 0.76792 0.77610 0.77686 0.79089 Beta virt. eigenvalues -- 0.79657 0.79827 0.80155 0.80769 0.81296 Beta virt. eigenvalues -- 0.82358 0.82923 0.83106 0.83689 0.84127 Beta virt. eigenvalues -- 0.84817 0.86255 0.86818 0.87315 0.87473 Beta virt. eigenvalues -- 0.88286 0.88857 0.89042 0.89284 0.89855 Beta virt. eigenvalues -- 0.90680 0.91387 0.92390 0.92519 0.94103 Beta virt. eigenvalues -- 0.94647 0.94727 0.95578 0.96732 0.97081 Beta virt. eigenvalues -- 0.97528 0.97999 0.98877 0.99295 0.99854 Beta virt. eigenvalues -- 1.00032 1.01069 1.02468 1.03779 1.04601 Beta virt. eigenvalues -- 1.05144 1.05640 1.06030 1.06746 1.07333 Beta virt. eigenvalues -- 1.08355 1.09093 1.09981 1.10453 1.11042 Beta virt. eigenvalues -- 1.11792 1.12630 1.12797 1.13330 1.13683 Beta virt. eigenvalues -- 1.14832 1.15815 1.16566 1.16971 1.18398 Beta virt. eigenvalues -- 1.18696 1.19364 1.20631 1.21244 1.21523 Beta virt. eigenvalues -- 1.22083 1.23175 1.24165 1.24617 1.24903 Beta virt. eigenvalues -- 1.25856 1.26769 1.27191 1.28333 1.28770 Beta virt. eigenvalues -- 1.29346 1.30009 1.31246 1.32254 1.33079 Beta virt. eigenvalues -- 1.33506 1.35178 1.36939 1.37408 1.37768 Beta virt. eigenvalues -- 1.38453 1.39019 1.40019 1.41192 1.41538 Beta virt. eigenvalues -- 1.42220 1.42669 1.44436 1.45426 1.45758 Beta virt. eigenvalues -- 1.46817 1.47588 1.48863 1.49470 1.49726 Beta virt. eigenvalues -- 1.50931 1.51270 1.52863 1.53184 1.53756 Beta virt. eigenvalues -- 1.54492 1.55525 1.56470 1.56751 1.57503 Beta virt. eigenvalues -- 1.58222 1.59578 1.60172 1.61266 1.61453 Beta virt. eigenvalues -- 1.62016 1.62271 1.62713 1.63020 1.63763 Beta virt. eigenvalues -- 1.64663 1.65231 1.65745 1.66169 1.66619 Beta virt. eigenvalues -- 1.67837 1.68024 1.69388 1.69622 1.70211 Beta virt. eigenvalues -- 1.70643 1.73571 1.73937 1.74560 1.74978 Beta virt. eigenvalues -- 1.75676 1.76549 1.76909 1.77916 1.78186 Beta virt. eigenvalues -- 1.78903 1.79801 1.81709 1.82721 1.83385 Beta virt. eigenvalues -- 1.84117 1.84439 1.85024 1.85645 1.87155 Beta virt. eigenvalues -- 1.87938 1.88551 1.90230 1.90588 1.92895 Beta virt. eigenvalues -- 1.94077 1.95060 1.96095 1.97179 1.97460 Beta virt. eigenvalues -- 1.98547 2.00423 2.00795 2.01728 2.02621 Beta virt. eigenvalues -- 2.03670 2.04895 2.05915 2.06284 2.06906 Beta virt. eigenvalues -- 2.09482 2.09920 2.10466 2.11536 2.12471 Beta virt. eigenvalues -- 2.14114 2.15008 2.16046 2.16293 2.16533 Beta virt. eigenvalues -- 2.18812 2.20297 2.20377 2.21816 2.22194 Beta virt. eigenvalues -- 2.23483 2.25077 2.26234 2.26799 2.28080 Beta virt. eigenvalues -- 2.29488 2.30483 2.32302 2.34537 2.36189 Beta virt. eigenvalues -- 2.36684 2.38647 2.39703 2.41610 2.44288 Beta virt. eigenvalues -- 2.45344 2.46223 2.50711 2.54207 2.55112 Beta virt. eigenvalues -- 2.56068 2.59985 2.63865 2.69451 2.73104 Beta virt. eigenvalues -- 2.75027 2.75051 2.79577 2.82585 2.84911 Beta virt. eigenvalues -- 2.87938 2.89167 2.93601 2.94909 2.99552 Beta virt. eigenvalues -- 3.00477 3.02747 3.07269 3.09456 3.10603 Beta virt. eigenvalues -- 3.13511 3.14896 3.18699 3.20156 3.21501 Beta virt. eigenvalues -- 3.25046 3.27008 3.28635 3.29368 3.31211 Beta virt. eigenvalues -- 3.33012 3.34422 3.35070 3.36870 3.37917 Beta virt. eigenvalues -- 3.39475 3.41389 3.41540 3.43141 3.43414 Beta virt. eigenvalues -- 3.44651 3.46456 3.48470 3.49434 3.50537 Beta virt. eigenvalues -- 3.51213 3.51913 3.52869 3.53791 3.54999 Beta virt. eigenvalues -- 3.55329 3.56335 3.57357 3.58283 3.58728 Beta virt. eigenvalues -- 3.60186 3.60972 3.61723 3.63127 3.64873 Beta virt. eigenvalues -- 3.66452 3.67778 3.68367 3.69989 3.70916 Beta virt. eigenvalues -- 3.72606 3.74035 3.74676 3.75407 3.76435 Beta virt. eigenvalues -- 3.77735 3.78318 3.78773 3.80864 3.81534 Beta virt. eigenvalues -- 3.82131 3.83124 3.84975 3.85595 3.88193 Beta virt. eigenvalues -- 3.89545 3.90372 3.90865 3.92256 3.93848 Beta virt. eigenvalues -- 3.94519 3.95757 3.96359 3.97675 3.99285 Beta virt. eigenvalues -- 4.00283 4.02039 4.03390 4.04572 4.05041 Beta virt. eigenvalues -- 4.05982 4.07317 4.08052 4.08519 4.09738 Beta virt. eigenvalues -- 4.10674 4.12430 4.14225 4.14453 4.15560 Beta virt. eigenvalues -- 4.16790 4.19615 4.21671 4.22722 4.24260 Beta virt. eigenvalues -- 4.26377 4.26818 4.29371 4.30302 4.31119 Beta virt. eigenvalues -- 4.33524 4.34375 4.36659 4.37565 4.40603 Beta virt. eigenvalues -- 4.40819 4.42398 4.45608 4.46421 4.47938 Beta virt. eigenvalues -- 4.49204 4.50534 4.52230 4.53347 4.55713 Beta virt. eigenvalues -- 4.56841 4.57746 4.58223 4.59547 4.61440 Beta virt. eigenvalues -- 4.62273 4.64424 4.65081 4.65498 4.66439 Beta virt. eigenvalues -- 4.67639 4.70270 4.70798 4.72041 4.73720 Beta virt. eigenvalues -- 4.76211 4.78538 4.79536 4.81819 4.84515 Beta virt. eigenvalues -- 4.85543 4.86730 4.88603 4.89212 4.90350 Beta virt. eigenvalues -- 4.92573 4.93266 4.94475 4.97334 4.98986 Beta virt. eigenvalues -- 5.00607 5.01494 5.01899 5.02883 5.03731 Beta virt. eigenvalues -- 5.05364 5.07140 5.09437 5.10136 5.11740 Beta virt. eigenvalues -- 5.13933 5.14336 5.16268 5.18333 5.20472 Beta virt. eigenvalues -- 5.21448 5.22310 5.24224 5.25282 5.27871 Beta virt. eigenvalues -- 5.30339 5.31013 5.33310 5.34805 5.36274 Beta virt. eigenvalues -- 5.39330 5.39830 5.42200 5.43266 5.45255 Beta virt. eigenvalues -- 5.47309 5.48236 5.48849 5.52014 5.52359 Beta virt. eigenvalues -- 5.54574 5.58885 5.60138 5.60548 5.64417 Beta virt. eigenvalues -- 5.69707 5.72438 5.77379 5.79658 5.81669 Beta virt. eigenvalues -- 5.82311 5.87791 5.89213 5.92011 5.93100 Beta virt. eigenvalues -- 5.94064 5.95851 5.96785 5.99025 6.01930 Beta virt. eigenvalues -- 6.05494 6.08229 6.13879 6.21223 6.30541 Beta virt. eigenvalues -- 6.40390 6.45318 6.53724 6.55527 6.56092 Beta virt. eigenvalues -- 6.58208 6.61896 6.66824 6.71689 6.75996 Beta virt. eigenvalues -- 6.79535 6.83331 6.85944 6.97816 7.16519 Beta virt. eigenvalues -- 7.27800 7.28507 7.52672 7.59659 7.76739 Beta virt. eigenvalues -- 8.06642 15.50421 16.70354 17.48787 17.59176 Beta virt. eigenvalues -- 18.20615 18.87154 19.04940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.037267 0.383972 0.442265 0.477156 -0.635456 0.024865 2 H 0.383972 0.359286 -0.004507 0.004798 -0.023597 -0.008703 3 H 0.442265 -0.004507 0.341671 0.016753 -0.054872 -0.036808 4 H 0.477156 0.004798 0.016753 0.338855 -0.048732 -0.002619 5 C -0.635456 -0.023597 -0.054872 -0.048732 5.523647 -0.113723 6 C 0.024865 -0.008703 -0.036808 -0.002619 -0.113723 6.218277 7 H 0.008203 0.000603 0.002030 0.001154 0.078317 0.246932 8 H -0.035093 -0.000152 -0.009636 -0.002705 -0.052255 0.481354 9 C -0.029290 0.001497 0.006921 0.000575 0.139400 -0.064740 10 H -0.034145 0.001162 -0.006841 -0.002700 -0.048572 0.098540 11 H 0.002677 0.000127 0.000453 0.000564 0.024238 -0.106717 12 C -0.009172 0.000110 -0.002192 -0.000272 -0.031042 0.060585 13 H 0.001506 -0.000062 0.000026 0.000081 -0.004533 0.004941 14 H 0.000984 0.000050 -0.000048 -0.000015 -0.002120 0.001412 15 H -0.000580 -0.000100 -0.000029 0.000045 0.008635 -0.020688 16 C -0.133535 -0.001853 -0.000744 -0.044081 -0.281073 -0.024828 17 H 0.011519 0.000163 0.001733 -0.001184 -0.071894 -0.035244 18 H -0.022141 -0.003383 0.000157 -0.003282 0.018755 0.001633 19 H -0.042373 -0.000024 -0.003322 -0.008920 -0.043687 0.015117 20 O 0.050034 -0.002091 0.021850 0.001673 -0.502661 0.067857 7 8 9 10 11 12 1 C 0.008203 -0.035093 -0.029290 -0.034145 0.002677 -0.009172 2 H 0.000603 -0.000152 0.001497 0.001162 0.000127 0.000110 3 H 0.002030 -0.009636 0.006921 -0.006841 0.000453 -0.002192 4 H 0.001154 -0.002705 0.000575 -0.002700 0.000564 -0.000272 5 C 0.078317 -0.052255 0.139400 -0.048572 0.024238 -0.031042 6 C 0.246932 0.481354 -0.064740 0.098540 -0.106717 0.060585 7 H 0.375198 -0.035672 0.012266 -0.001077 -0.008636 0.006437 8 H -0.035672 0.430737 -0.050442 0.003092 -0.000278 0.003468 9 C 0.012266 -0.050442 6.078598 0.094593 0.460925 -0.205275 10 H -0.001077 0.003092 0.094593 0.398529 -0.043775 0.027204 11 H -0.008636 -0.000278 0.460925 -0.043775 0.510675 -0.115765 12 C 0.006437 0.003468 -0.205275 0.027204 -0.115765 6.038163 13 H -0.001529 0.001165 -0.027103 0.000276 -0.006373 0.425885 14 H -0.001246 0.002558 -0.047585 -0.001582 -0.013432 0.464591 15 H 0.001724 -0.006460 0.013449 -0.002989 0.004344 0.352725 16 C -0.015937 0.028890 -0.049178 -0.011228 -0.028638 -0.004407 17 H 0.000667 0.000095 -0.002605 -0.001057 -0.006616 -0.001038 18 H -0.005820 0.002680 0.003942 -0.001280 -0.003997 0.000596 19 H 0.000328 0.001757 -0.002320 0.005017 -0.001541 0.000812 20 O -0.004057 -0.003360 -0.113944 0.129662 -0.015030 0.004901 13 14 15 16 17 18 1 C 0.001506 0.000984 -0.000580 -0.133535 0.011519 -0.022141 2 H -0.000062 0.000050 -0.000100 -0.001853 0.000163 -0.003383 3 H 0.000026 -0.000048 -0.000029 -0.000744 0.001733 0.000157 4 H 0.000081 -0.000015 0.000045 -0.044081 -0.001184 -0.003282 5 C -0.004533 -0.002120 0.008635 -0.281073 -0.071894 0.018755 6 C 0.004941 0.001412 -0.020688 -0.024828 -0.035244 0.001633 7 H -0.001529 -0.001246 0.001724 -0.015937 0.000667 -0.005820 8 H 0.001165 0.002558 -0.006460 0.028890 0.000095 0.002680 9 C -0.027103 -0.047585 0.013449 -0.049178 -0.002605 0.003942 10 H 0.000276 -0.001582 -0.002989 -0.011228 -0.001057 -0.001280 11 H -0.006373 -0.013432 0.004344 -0.028638 -0.006616 -0.003997 12 C 0.425885 0.464591 0.352725 -0.004407 -0.001038 0.000596 13 H 0.346639 0.009263 0.001430 -0.001848 -0.000175 -0.000097 14 H 0.009263 0.363852 0.004457 0.001222 0.000428 0.000083 15 H 0.001430 0.004457 0.332960 -0.001814 -0.000492 -0.000085 16 C -0.001848 0.001222 -0.001814 6.585862 0.445056 0.374486 17 H -0.000175 0.000428 -0.000492 0.445056 0.364491 -0.011479 18 H -0.000097 0.000083 -0.000085 0.374486 -0.011479 0.357382 19 H -0.000031 0.000002 0.000073 0.463239 0.001221 0.007922 20 O 0.000676 -0.000224 -0.006347 0.127419 0.022955 -0.005015 19 20 1 C -0.042373 0.050034 2 H -0.000024 -0.002091 3 H -0.003322 0.021850 4 H -0.008920 0.001673 5 C -0.043687 -0.502661 6 C 0.015117 0.067857 7 H 0.000328 -0.004057 8 H 0.001757 -0.003360 9 C -0.002320 -0.113944 10 H 0.005017 0.129662 11 H -0.001541 -0.015030 12 C 0.000812 0.004901 13 H -0.000031 0.000676 14 H 0.000002 -0.000224 15 H 0.000073 -0.006347 16 C 0.463239 0.127419 17 H 0.001221 0.022955 18 H 0.007922 -0.005015 19 H 0.346928 -0.001745 20 O -0.001745 9.175488 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008812 -0.002245 0.003995 0.001441 0.005444 -0.016815 2 H -0.002245 0.005031 -0.003472 -0.001639 -0.001124 0.007499 3 H 0.003995 -0.003472 0.006072 0.001178 0.000313 -0.010864 4 H 0.001441 -0.001639 0.001178 0.001082 0.002047 -0.002935 5 C 0.005444 -0.001124 0.000313 0.002047 0.050120 -0.067021 6 C -0.016815 0.007499 -0.010864 -0.002935 -0.067021 0.093736 7 H 0.001178 -0.001196 0.001198 0.000247 0.016670 -0.018062 8 H -0.000580 0.000863 -0.001701 -0.000202 -0.015055 0.011428 9 C 0.004887 -0.003938 0.006458 0.001580 0.105293 -0.108970 10 H 0.000814 0.000566 -0.000984 0.000087 -0.027529 0.031639 11 H 0.000575 -0.000516 0.000704 0.000255 0.017277 -0.017990 12 C -0.000695 0.000562 -0.001010 -0.000241 -0.017341 0.024454 13 H -0.000099 0.000018 -0.000037 -0.000013 -0.001529 0.001678 14 H -0.000047 0.000068 -0.000157 -0.000037 -0.002931 0.003421 15 H 0.000039 -0.000041 0.000119 0.000015 0.000421 -0.000593 16 C 0.010512 0.002759 -0.002302 -0.000839 -0.018783 0.014777 17 H 0.001466 -0.000028 -0.000006 0.000164 -0.000351 0.001500 18 H -0.000308 -0.000232 -0.000150 0.000043 0.001019 -0.000651 19 H 0.000042 0.000749 -0.000337 -0.000537 -0.006866 0.002386 20 O -0.004721 -0.002723 0.002263 0.001028 -0.055299 0.044795 7 8 9 10 11 12 1 C 0.001178 -0.000580 0.004887 0.000814 0.000575 -0.000695 2 H -0.001196 0.000863 -0.003938 0.000566 -0.000516 0.000562 3 H 0.001198 -0.001701 0.006458 -0.000984 0.000704 -0.001010 4 H 0.000247 -0.000202 0.001580 0.000087 0.000255 -0.000241 5 C 0.016670 -0.015055 0.105293 -0.027529 0.017277 -0.017341 6 C -0.018062 0.011428 -0.108970 0.031639 -0.017990 0.024454 7 H 0.009750 -0.003600 0.006595 -0.001346 0.003161 -0.002919 8 H -0.003600 0.006629 -0.009959 0.005475 -0.003064 0.002836 9 C 0.006595 -0.009959 0.761448 -0.060639 0.045366 -0.033887 10 H -0.001346 0.005475 -0.060639 -0.106512 0.001398 0.004561 11 H 0.003161 -0.003064 0.045366 0.001398 -0.026242 0.002534 12 C -0.002919 0.002836 -0.033887 0.004561 0.002534 -0.011407 13 H -0.000291 0.000302 -0.003904 0.000291 0.001294 0.010504 14 H -0.000527 0.000937 -0.011790 0.003242 -0.004564 0.003947 15 H 0.000329 -0.000760 0.000831 0.000056 0.000692 0.003015 16 C -0.002762 0.002212 -0.021281 0.004847 -0.004865 0.002607 17 H -0.000110 0.000123 -0.001452 -0.000321 -0.000953 0.000461 18 H -0.000479 0.000406 -0.000055 0.000238 0.000138 0.000063 19 H -0.000132 0.000136 -0.001601 0.000223 -0.000279 0.000106 20 O -0.004160 0.005487 -0.120996 0.004502 -0.014605 0.009793 13 14 15 16 17 18 1 C -0.000099 -0.000047 0.000039 0.010512 0.001466 -0.000308 2 H 0.000018 0.000068 -0.000041 0.002759 -0.000028 -0.000232 3 H -0.000037 -0.000157 0.000119 -0.002302 -0.000006 -0.000150 4 H -0.000013 -0.000037 0.000015 -0.000839 0.000164 0.000043 5 C -0.001529 -0.002931 0.000421 -0.018783 -0.000351 0.001019 6 C 0.001678 0.003421 -0.000593 0.014777 0.001500 -0.000651 7 H -0.000291 -0.000527 0.000329 -0.002762 -0.000110 -0.000479 8 H 0.000302 0.000937 -0.000760 0.002212 0.000123 0.000406 9 C -0.003904 -0.011790 0.000831 -0.021281 -0.001452 -0.000055 10 H 0.000291 0.003242 0.000056 0.004847 -0.000321 0.000238 11 H 0.001294 -0.004564 0.000692 -0.004865 -0.000953 0.000138 12 C 0.010504 0.003947 0.003015 0.002607 0.000461 0.000063 13 H 0.016491 -0.001423 0.001407 0.000138 -0.000009 0.000007 14 H -0.001423 0.011227 -0.000326 0.000735 0.000222 0.000042 15 H 0.001407 -0.000326 0.002051 -0.000311 -0.000056 -0.000016 16 C 0.000138 0.000735 -0.000311 0.010674 -0.001844 -0.001989 17 H -0.000009 0.000222 -0.000056 -0.001844 0.000192 0.000334 18 H 0.000007 0.000042 -0.000016 -0.001989 0.000334 0.002000 19 H 0.000006 0.000004 -0.000012 0.005512 -0.000056 -0.001116 20 O 0.000730 0.002237 0.000119 -0.014848 -0.000322 -0.000077 19 20 1 C 0.000042 -0.004721 2 H 0.000749 -0.002723 3 H -0.000337 0.002263 4 H -0.000537 0.001028 5 C -0.006866 -0.055299 6 C 0.002386 0.044795 7 H -0.000132 -0.004160 8 H 0.000136 0.005487 9 C -0.001601 -0.120996 10 H 0.000223 0.004502 11 H -0.000279 -0.014605 12 C 0.000106 0.009793 13 H 0.000006 0.000730 14 H 0.000004 0.002237 15 H -0.000012 0.000119 16 C 0.005512 -0.014848 17 H -0.000056 -0.000322 18 H -0.001116 -0.000077 19 H 0.002016 -0.000341 20 O -0.000341 0.712134 Mulliken charges and spin densities: 1 2 1 C -1.498662 0.013693 2 H 0.292703 0.000961 3 H 0.285140 0.001281 4 H 0.272857 0.002724 5 C 2.121225 -0.015224 6 C -0.807443 -0.006588 7 H 0.340116 0.003544 8 H 0.240256 0.001915 9 C -0.219687 0.553986 10 H 0.397169 -0.139392 11 H 0.346795 0.000315 12 C -1.016312 -0.002054 13 H 0.249861 0.025560 14 H 0.217351 0.004281 15 H 0.319742 0.006979 16 C -1.427011 -0.015051 17 H 0.283453 -0.001045 18 H 0.288942 -0.000783 19 H 0.261547 -0.000095 20 O -0.948042 0.564995 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.647962 0.018660 5 C 2.121225 -0.015224 6 C -0.227071 -0.001129 9 C 0.127108 0.554301 12 C -0.229359 0.034766 16 C -0.593069 -0.016975 20 O -0.550873 0.425602 APT charges: 1 1 C -2.540595 2 H 0.628864 3 H 0.503828 4 H 0.763347 5 C 1.505025 6 C -1.237865 7 H 0.621235 8 H 0.511994 9 C -0.169937 10 H 0.508787 11 H 0.621847 12 C -2.490541 13 H 0.731843 14 H 0.786463 15 H 0.492285 16 C -2.262500 17 H 0.456071 18 H 0.699418 19 H 0.714406 20 O -0.843978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.644555 5 C 1.505025 6 C -0.104635 9 C 0.451910 12 C -0.479950 16 C -0.392605 20 O -0.335191 Electronic spatial extent (au): = 948.2350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1133 Y= 0.3393 Z= -2.1023 Tot= 2.4030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3185 YY= -45.5161 ZZ= -49.4315 XY= 0.5020 XZ= 1.0950 YZ= 0.4251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4369 YY= 0.2393 ZZ= -3.6761 XY= 0.5020 XZ= 1.0950 YZ= 0.4251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3679 YYY= -1.1469 ZZZ= -3.3711 XYY= 2.0812 XXY= 0.3782 XXZ= 3.5931 XZZ= 1.6029 YZZ= 1.0729 YYZ= 1.4569 XYZ= 0.2425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.3336 YYYY= -254.0056 ZZZZ= -193.8882 XXXY= 3.3680 XXXZ= -5.0371 YYYX= 1.7274 YYYZ= -0.2454 ZZZX= 3.8984 ZZZY= -1.2347 XXYY= -188.4633 XXZZ= -166.7625 YYZZ= -76.8579 XXYZ= 0.8300 YYXZ= -0.9016 ZZXY= 0.8119 N-N= 3.291051266308D+02 E-N=-1.382669658696D+03 KE= 3.094213752741D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.670 2.949 82.243 -5.479 -1.368 87.056 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01143 12.85175 4.58582 4.28688 2 H(1) 0.00186 8.29509 2.95989 2.76694 3 H(1) -0.00022 -0.99037 -0.35339 -0.33035 4 H(1) 0.00031 1.38710 0.49495 0.46269 5 C(13) 0.00011 0.12798 0.04566 0.04269 6 C(13) -0.01243 -13.97889 -4.98802 -4.66286 7 H(1) 0.00311 13.90885 4.96302 4.63949 8 H(1) 0.00009 0.39906 0.14240 0.13311 9 C(13) 0.07973 89.63133 31.98269 29.89779 10 H(1) -0.01791 -80.06193 -28.56809 -26.70579 11 H(1) -0.00297 -13.27887 -4.73823 -4.42935 12 C(13) -0.00922 -10.36395 -3.69812 -3.45704 13 H(1) 0.01821 81.41158 29.04967 27.15598 14 H(1) 0.00263 11.75864 4.19578 3.92226 15 H(1) 0.00329 14.72675 5.25487 4.91232 16 C(13) -0.00206 -2.31780 -0.82705 -0.77313 17 H(1) -0.00010 -0.45662 -0.16293 -0.15231 18 H(1) -0.00033 -1.47860 -0.52760 -0.49321 19 H(1) -0.00001 -0.04664 -0.01664 -0.01556 20 O(17) 0.05091 -30.86337 -11.01282 -10.29491 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000849 0.001038 -0.001887 2 Atom 0.000428 -0.002199 0.001770 3 Atom -0.002334 0.004567 -0.002233 4 Atom 0.007586 -0.004090 -0.003496 5 Atom 0.000740 -0.014339 0.013599 6 Atom 0.016361 -0.019516 0.003155 7 Atom -0.000953 -0.007370 0.008323 8 Atom -0.004053 0.001946 0.002107 9 Atom -0.182219 -0.291666 0.473884 10 Atom 0.096278 -0.099353 0.003076 11 Atom -0.033271 0.043014 -0.009743 12 Atom 0.014454 -0.013897 -0.000556 13 Atom 0.004116 -0.005628 0.001512 14 Atom 0.011577 -0.006821 -0.004755 15 Atom 0.001318 0.004827 -0.006144 16 Atom 0.001691 -0.001558 -0.000133 17 Atom -0.000621 0.003751 -0.003130 18 Atom 0.001150 -0.001488 0.000338 19 Atom 0.003668 -0.000049 -0.003619 20 Atom 1.621390 -0.724671 -0.896719 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013087 0.010598 0.012008 2 Atom 0.001785 0.003460 0.001168 3 Atom 0.004549 0.002376 0.004930 4 Atom 0.005124 0.002422 0.001165 5 Atom 0.001278 0.010300 0.003421 6 Atom 0.000245 0.001084 0.000754 7 Atom 0.002117 0.004019 -0.001061 8 Atom 0.004305 0.000374 0.008406 9 Atom 0.069566 -0.334269 -0.160193 10 Atom 0.059660 -0.124084 -0.035151 11 Atom 0.004597 -0.013947 -0.002430 12 Atom -0.008403 -0.018599 0.003192 13 Atom -0.003145 -0.006008 -0.000297 14 Atom -0.000270 0.004231 -0.000560 15 Atom -0.009129 -0.000946 0.000113 16 Atom -0.005066 0.004105 -0.005536 17 Atom -0.005279 0.001191 -0.004740 18 Atom -0.002027 0.002745 -0.002250 19 Atom -0.005756 0.002275 -0.002314 20 Atom 1.042943 -0.783872 -0.298622 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0128 -1.716 -0.612 -0.572 -0.3295 0.7773 -0.5360 1 C(13) Bbb -0.0112 -1.496 -0.534 -0.499 0.7378 -0.1422 -0.6598 Bcc 0.0239 3.212 1.146 1.072 0.5891 0.6128 0.5267 Baa -0.0032 -1.722 -0.615 -0.575 -0.5955 0.7690 0.2326 2 H(1) Bbb -0.0020 -1.046 -0.373 -0.349 -0.4984 -0.5806 0.6438 Bcc 0.0052 2.769 0.988 0.924 0.6301 0.2675 0.7290 Baa -0.0048 -2.573 -0.918 -0.858 0.0403 -0.4798 0.8765 3 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 0.9153 -0.3340 -0.2250 Bcc 0.0094 5.016 1.790 1.673 0.4007 0.8113 0.4257 Baa -0.0060 -3.226 -1.151 -1.076 -0.3321 0.9365 -0.1123 4 H(1) Bbb -0.0040 -2.133 -0.761 -0.712 -0.2208 0.0386 0.9745 Bcc 0.0100 5.359 1.912 1.788 0.9170 0.3484 0.1940 Baa -0.0148 -1.980 -0.706 -0.660 -0.0030 0.9929 -0.1187 5 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 0.8771 -0.0544 -0.4772 Bcc 0.0197 2.643 0.943 0.882 0.4803 0.1056 0.8707 Baa -0.0195 -2.622 -0.936 -0.875 -0.0058 0.9994 -0.0329 6 C(13) Bbb 0.0031 0.415 0.148 0.138 -0.0820 0.0324 0.9961 Bcc 0.0165 2.208 0.788 0.736 0.9966 0.0085 0.0817 Baa -0.0083 -4.438 -1.584 -1.480 -0.3444 0.9280 0.1424 7 H(1) Bbb -0.0015 -0.805 -0.287 -0.268 0.8725 0.3723 -0.3165 Bcc 0.0098 5.243 1.871 1.749 0.3467 -0.0152 0.9379 Baa -0.0084 -4.500 -1.606 -1.501 -0.5889 0.6419 -0.4910 8 H(1) Bbb -0.0027 -1.459 -0.521 -0.487 0.7784 0.2869 -0.5584 Bcc 0.0112 5.959 2.126 1.988 0.2175 0.7110 0.6687 Baa -0.3256 -43.694 -15.591 -14.575 -0.5787 0.8117 -0.0793 9 C(13) Bbb -0.3211 -43.085 -15.374 -14.372 0.7212 0.5547 0.4150 Bcc 0.6467 86.779 30.965 28.946 -0.3809 -0.1830 0.9064 Baa -0.1161 -61.953 -22.106 -20.665 -0.2671 0.9636 0.0061 10 H(1) Bbb -0.0821 -43.826 -15.638 -14.619 0.5326 0.1424 0.8343 Bcc 0.1983 105.779 37.744 35.284 0.8031 0.2261 -0.5513 Baa -0.0399 -21.274 -7.591 -7.096 0.9080 -0.0381 0.4172 11 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 -0.4129 0.0879 0.9065 Bcc 0.0435 23.209 8.282 7.742 0.0713 0.9954 -0.0641 Baa -0.0168 -2.253 -0.804 -0.752 0.4109 0.8603 0.3016 12 C(13) Bbb -0.0120 -1.612 -0.575 -0.538 0.4037 -0.4683 0.7860 Bcc 0.0288 3.865 1.379 1.289 0.8174 -0.2012 -0.5397 Baa -0.0072 -3.843 -1.371 -1.282 0.4026 0.8624 0.3070 13 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.4697 -0.4825 0.7394 Bcc 0.0093 4.969 1.773 1.657 0.7857 -0.1535 -0.5993 Baa -0.0070 -3.744 -1.336 -1.249 -0.0678 0.9315 0.3574 14 H(1) Bbb -0.0056 -2.987 -1.066 -0.997 -0.2282 -0.3632 0.9033 Bcc 0.0126 6.731 2.402 2.245 0.9712 -0.0203 0.2372 Baa -0.0069 -3.657 -1.305 -1.220 0.5720 0.4403 0.6920 15 H(1) Bbb -0.0055 -2.956 -1.055 -0.986 -0.5162 -0.4624 0.7209 Bcc 0.0124 6.613 2.360 2.206 -0.6375 0.7696 0.0372 Baa -0.0067 -0.896 -0.320 -0.299 0.2224 0.8087 0.5445 16 C(13) Bbb -0.0032 -0.425 -0.152 -0.142 0.7509 0.2141 -0.6248 Bcc 0.0098 1.321 0.472 0.441 0.6219 -0.5478 0.5596 Baa -0.0061 -3.254 -1.161 -1.085 0.3768 0.5578 0.7395 17 H(1) Bbb -0.0029 -1.574 -0.562 -0.525 0.7916 0.2206 -0.5698 Bcc 0.0090 4.828 1.723 1.610 -0.4810 0.8001 -0.3585 Baa -0.0030 -1.609 -0.574 -0.537 0.0832 0.8577 0.5074 18 H(1) Bbb -0.0019 -1.021 -0.364 -0.341 0.7377 0.2893 -0.6100 Bcc 0.0049 2.631 0.939 0.877 0.6699 -0.4250 0.6087 Baa -0.0049 -2.599 -0.927 -0.867 0.2193 0.6223 0.7515 19 H(1) Bbb -0.0038 -2.038 -0.727 -0.680 -0.5911 -0.5280 0.6097 Bcc 0.0087 4.637 1.655 1.547 0.7762 -0.5779 0.2521 Baa -1.1216 81.158 28.959 27.071 -0.1577 0.8239 0.5444 20 O(17) Bbb -1.1206 81.082 28.932 27.046 0.3997 -0.4509 0.7981 Bcc 2.2422 -162.241 -57.891 -54.118 0.9030 0.3434 -0.2582 --------------------------------------------------------------------------------- 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 0.000689744 0.000925797 -0.000588602 2 1 0.001740825 0.000396637 0.003553587 3 1 -0.001142079 0.003608833 -0.000627910 4 1 0.003165520 0.000228254 -0.002227083 5 6 0.003491829 -0.000322215 0.005077513 6 6 -0.000154953 0.000247375 0.001669838 7 1 0.000173089 -0.001438516 0.003958865 8 1 -0.000878834 0.003563552 0.001174128 9 6 -0.001178951 -0.000559232 -0.002659971 10 1 -0.008474321 -0.002312580 0.000945169 11 1 -0.000541528 -0.003925102 0.000390377 12 6 0.000168033 -0.000109557 -0.000460963 13 1 -0.002628111 -0.000122464 0.003802321 14 1 -0.003058421 -0.001495740 -0.002726436 15 1 -0.000376844 0.003982362 -0.000740351 16 6 0.000372636 -0.000739729 -0.000122809 17 1 -0.001708528 -0.003273314 -0.000433631 18 1 0.001798326 -0.000951323 0.003507240 19 1 0.002928353 -0.000939987 -0.002363287 20 8 0.005614215 0.003236947 -0.011127994 ------------------------------------------------------------------- Cartesian Forces: Max 0.011127994 RMS 0.002865167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026880181 RMS 0.004784986 Search for a saddle point. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.43981 0.00169 0.00225 0.00319 0.00369 Eigenvalues --- 0.01132 0.02327 0.03366 0.03747 0.04001 Eigenvalues --- 0.04319 0.04412 0.04419 0.04424 0.04474 Eigenvalues --- 0.04546 0.04763 0.06319 0.07629 0.08475 Eigenvalues --- 0.08882 0.10790 0.11888 0.11905 0.12227 Eigenvalues --- 0.12404 0.13137 0.13995 0.14224 0.14364 Eigenvalues --- 0.14651 0.15022 0.17013 0.19622 0.21220 Eigenvalues --- 0.23578 0.26002 0.26852 0.29822 0.30264 Eigenvalues --- 0.31723 0.32169 0.32593 0.32703 0.32787 Eigenvalues --- 0.32875 0.32909 0.33095 0.33226 0.33488 Eigenvalues --- 0.33529 0.33604 0.39550 0.48581 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A13 1 -0.72667 0.36639 0.26791 0.14479 -0.13753 A23 A17 A21 A11 D35 1 -0.13464 -0.13130 -0.12073 0.10773 -0.09916 RFO step: Lambda0=1.897173817D-03 Lambda=-3.41753421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02242303 RMS(Int)= 0.00012344 Iteration 2 RMS(Cart)= 0.00014937 RMS(Int)= 0.00002172 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 -0.00394 0.00000 -0.01198 -0.01198 2.06214 R2 2.06948 -0.00379 0.00000 -0.01096 -0.01096 2.05852 R3 2.07115 -0.00382 0.00000 -0.01104 -0.01104 2.06011 R4 2.89346 -0.00678 0.00000 -0.01819 -0.01819 2.87527 R5 2.93234 -0.01671 0.00000 -0.02650 -0.02650 2.90584 R6 2.90441 -0.00682 0.00000 -0.01772 -0.01772 2.88669 R7 2.72684 -0.00850 0.00000 -0.03492 -0.03492 2.69193 R8 2.07533 -0.00418 0.00000 -0.01281 -0.01281 2.06252 R9 2.07401 -0.00381 0.00000 -0.01101 -0.01101 2.06300 R10 2.89746 -0.01429 0.00000 -0.01968 -0.01968 2.87778 R11 2.44715 0.00545 0.00000 -0.07454 -0.07454 2.37261 R12 2.06897 -0.00396 0.00000 -0.01073 -0.01073 2.05824 R13 2.85097 -0.00629 0.00000 -0.01427 -0.01427 2.83669 R14 2.08337 -0.00457 0.00000 -0.01446 -0.01446 2.06891 R15 2.07120 -0.00433 0.00000 -0.01273 -0.01273 2.05847 R16 2.07194 -0.00401 0.00000 -0.01158 -0.01158 2.06036 R17 2.07131 -0.00362 0.00000 -0.01079 -0.01079 2.06052 R18 2.07454 -0.00399 0.00000 -0.01211 -0.01211 2.06243 R19 2.07058 -0.00384 0.00000 -0.01115 -0.01115 2.05944 A1 1.89760 0.00054 0.00000 0.00222 0.00221 1.89981 A2 1.88645 0.00059 0.00000 0.00262 0.00261 1.88907 A3 1.92923 -0.00048 0.00000 -0.00494 -0.00495 1.92428 A4 1.89011 0.00070 0.00000 0.00408 0.00408 1.89419 A5 1.92789 -0.00061 0.00000 -0.00263 -0.00264 1.92525 A6 1.93140 -0.00067 0.00000 -0.00100 -0.00100 1.93039 A7 1.97653 0.00223 0.00000 -0.00189 -0.00191 1.97462 A8 1.93634 -0.00226 0.00000 -0.00215 -0.00217 1.93416 A9 1.87676 0.00368 0.00000 0.00410 0.00410 1.88086 A10 1.95184 0.00153 0.00000 -0.00558 -0.00560 1.94624 A11 1.79999 -0.00645 0.00000 0.00211 0.00212 1.80212 A12 1.91548 0.00118 0.00000 0.00448 0.00449 1.91996 A13 1.97707 0.00905 0.00000 0.00041 0.00042 1.97749 A14 1.91216 0.00640 0.00000 -0.00073 -0.00074 1.91142 A15 1.81008 -0.02688 0.00000 -0.01148 -0.01149 1.79859 A16 1.87821 -0.00434 0.00000 0.00517 0.00515 1.88336 A17 1.97864 0.00987 0.00000 0.00509 0.00507 1.98371 A18 1.90639 0.00598 0.00000 0.00105 0.00102 1.90741 A19 1.61664 -0.00697 0.00000 0.01910 0.01913 1.63576 A20 1.99158 0.00008 0.00000 -0.00354 -0.00364 1.98793 A21 2.07684 0.00209 0.00000 -0.01032 -0.01040 2.06644 A22 1.79129 0.00059 0.00000 0.00721 0.00722 1.79851 A23 1.94061 0.00422 0.00000 -0.00398 -0.00392 1.93670 A24 1.98588 -0.00082 0.00000 -0.00131 -0.00142 1.98446 A25 1.92452 -0.00071 0.00000 -0.00279 -0.00280 1.92173 A26 1.95312 -0.00043 0.00000 -0.00080 -0.00081 1.95232 A27 1.94410 -0.00076 0.00000 -0.00677 -0.00678 1.93732 A28 1.87315 0.00069 0.00000 0.00544 0.00544 1.87859 A29 1.87234 0.00070 0.00000 0.00349 0.00348 1.87582 A30 1.89337 0.00063 0.00000 0.00211 0.00210 1.89547 A31 1.93941 -0.00091 0.00000 -0.00471 -0.00472 1.93469 A32 1.94081 -0.00068 0.00000 -0.00385 -0.00386 1.93695 A33 1.92010 -0.00046 0.00000 -0.00120 -0.00120 1.91891 A34 1.88946 0.00077 0.00000 0.00308 0.00307 1.89253 A35 1.88016 0.00075 0.00000 0.00379 0.00378 1.88394 A36 1.89213 0.00064 0.00000 0.00337 0.00337 1.89550 D1 -1.12047 -0.00212 0.00000 0.00710 0.00710 -1.11336 D2 1.09108 -0.00014 0.00000 -0.00370 -0.00370 1.08738 D3 -3.09734 0.00228 0.00000 0.00307 0.00307 -3.09427 D4 0.98047 -0.00215 0.00000 0.00495 0.00495 0.98542 D5 -3.09117 -0.00016 0.00000 -0.00586 -0.00585 -3.09702 D6 -0.99640 0.00225 0.00000 0.00091 0.00092 -0.99549 D7 3.07345 -0.00212 0.00000 0.00768 0.00768 3.08113 D8 -0.99819 -0.00013 0.00000 -0.00312 -0.00312 -1.00132 D9 1.09658 0.00229 0.00000 0.00365 0.00365 1.10022 D10 1.57546 0.00230 0.00000 -0.01847 -0.01847 1.55699 D11 -0.52173 -0.00267 0.00000 -0.02481 -0.02479 -0.54652 D12 -2.55529 0.00150 0.00000 -0.01973 -0.01973 -2.57501 D13 -0.62787 0.00229 0.00000 -0.00941 -0.00942 -0.63730 D14 -2.72506 -0.00267 0.00000 -0.01575 -0.01574 -2.74080 D15 1.52456 0.00149 0.00000 -0.01067 -0.01068 1.51389 D16 -2.68484 0.00389 0.00000 -0.01325 -0.01326 -2.69809 D17 1.50116 -0.00107 0.00000 -0.01958 -0.01958 1.48158 D18 -0.53240 0.00309 0.00000 -0.01451 -0.01451 -0.54691 D19 3.12876 0.00057 0.00000 0.00718 0.00717 3.13593 D20 -1.04838 0.00047 0.00000 0.00527 0.00527 -1.04310 D21 1.04812 0.00052 0.00000 0.00622 0.00621 1.05433 D22 -0.92933 0.00296 0.00000 -0.00146 -0.00146 -0.93079 D23 1.17672 0.00285 0.00000 -0.00337 -0.00336 1.17336 D24 -3.00998 0.00290 0.00000 -0.00242 -0.00242 -3.01239 D25 1.05721 -0.00332 0.00000 0.00060 0.00060 1.05781 D26 -3.11992 -0.00343 0.00000 -0.00130 -0.00130 -3.12123 D27 -1.02343 -0.00338 0.00000 -0.00036 -0.00036 -1.02379 D28 0.40572 -0.00251 0.00000 0.00927 0.00929 0.41501 D29 -1.42851 0.00014 0.00000 -0.00722 -0.00719 -1.43570 D30 2.43110 -0.00129 0.00000 0.01342 0.01339 2.44450 D31 2.55712 -0.00388 0.00000 0.00492 0.00493 2.56206 D32 0.72290 -0.00123 0.00000 -0.01156 -0.01155 0.71134 D33 -1.70068 -0.00265 0.00000 0.00908 0.00903 -1.69164 D34 -1.63189 0.00124 0.00000 0.01553 0.01556 -1.61634 D35 2.81707 0.00389 0.00000 -0.00095 -0.00093 2.81613 D36 0.39349 0.00246 0.00000 0.01969 0.01966 0.41315 D37 1.18135 0.00212 0.00000 -0.01690 -0.01689 1.16446 D38 -3.01826 0.00224 0.00000 -0.01244 -0.01243 -3.03069 D39 -0.89540 0.00220 0.00000 -0.01512 -0.01511 -0.91051 D40 3.02660 -0.00269 0.00000 -0.00109 -0.00108 3.02551 D41 -1.17302 -0.00258 0.00000 0.00337 0.00337 -1.16965 D42 0.94984 -0.00262 0.00000 0.00069 0.00069 0.95053 D43 -1.24443 0.00036 0.00000 0.00452 0.00451 -1.23991 D44 0.83915 0.00047 0.00000 0.00898 0.00897 0.84812 D45 2.96201 0.00044 0.00000 0.00630 0.00629 2.96830 Item Value Threshold Converged? Maximum Force 0.026880 0.000450 NO RMS Force 0.004785 0.000300 NO Maximum Displacement 0.079443 0.001800 NO RMS Displacement 0.022433 0.001200 NO Predicted change in Energy=-7.767504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882953 -1.174894 -0.186521 2 1 0 -2.271557 -1.162793 -1.206151 3 1 0 -1.403701 -2.135925 -0.003886 4 1 0 -2.723302 -1.070793 0.500087 5 6 0 -0.886696 -0.041967 0.010929 6 6 0 0.365522 -0.177934 -0.871115 7 1 0 0.259035 0.296732 -1.848147 8 1 0 0.584174 -1.235101 -1.033543 9 6 0 1.461200 0.435755 -0.009743 10 1 0 0.846581 0.226906 1.064961 11 1 0 1.505475 1.522850 -0.060422 12 6 0 2.809956 -0.222991 0.006133 13 1 0 3.284222 -0.133276 -0.976541 14 1 0 3.475964 0.234041 0.736964 15 1 0 2.722932 -1.286107 0.231877 16 6 0 -1.562236 1.314642 -0.180719 17 1 0 -0.849999 2.127068 -0.033705 18 1 0 -1.984234 1.402853 -1.183351 19 1 0 -2.364950 1.436230 0.546293 20 8 0 -0.367439 -0.145335 1.333391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091240 0.000000 3 H 1.089320 1.773584 0.000000 4 H 1.090163 1.767423 1.769136 0.000000 5 C 1.521525 2.157631 2.156890 2.161222 0.000000 6 C 2.553084 2.834851 2.777763 3.495458 1.537705 7 H 3.084606 2.991031 3.476177 4.034682 2.209882 8 H 2.609173 2.861857 2.413157 3.649441 2.162856 9 C 3.716019 4.233228 3.849835 4.476569 2.396092 10 H 3.313850 4.100243 3.433536 3.840204 2.046344 11 H 4.333032 4.774028 4.674734 4.992366 2.859410 12 C 4.792351 5.307978 4.627561 5.619582 3.701084 13 H 5.329990 5.655024 5.189728 6.256973 4.287189 14 H 5.617465 6.225821 5.475101 6.339528 4.431265 15 H 4.626186 5.198851 4.219819 5.457084 3.824410 16 C 2.510116 2.773505 3.458731 2.738955 1.527570 17 H 3.463134 3.770761 4.298905 3.744398 2.169804 18 H 2.765630 2.581785 3.775064 3.082063 2.172188 19 H 2.754507 3.136033 3.739919 2.532927 2.157989 20 O 2.380526 3.333190 2.612393 2.664763 1.424506 6 7 8 9 10 6 C 0.000000 7 H 1.091439 0.000000 8 H 1.091693 1.765165 0.000000 9 C 1.522854 2.200967 2.146881 0.000000 10 H 2.035608 2.972588 2.570999 1.255533 0.000000 11 H 2.202131 2.500588 3.066277 1.089176 1.838505 12 C 2.597470 3.196195 2.656952 1.501113 2.275602 13 H 2.920944 3.177476 2.916766 2.140538 3.199931 14 H 3.525690 4.127392 3.695338 2.158132 2.649772 15 H 2.828784 3.592028 2.485593 2.148291 2.550280 16 C 2.533906 2.670859 3.440287 3.153227 2.921863 17 H 2.737111 2.805759 3.789552 2.864045 2.774178 18 H 2.849164 2.587995 3.684829 3.766119 3.801482 19 H 3.474197 3.730562 4.281264 3.993688 3.470650 20 O 2.323389 3.272625 2.774082 2.342134 1.297868 11 12 13 14 15 11 H 0.000000 12 C 2.180381 0.000000 13 H 2.597300 1.094818 0.000000 14 H 2.485897 1.089293 1.762891 0.000000 15 H 3.075367 1.090297 1.761914 1.770034 0.000000 16 C 3.077121 4.638458 5.120347 5.233861 5.029592 17 H 2.431882 4.349671 4.805192 4.784500 4.948346 18 H 3.667893 5.200240 5.491729 5.904871 5.602748 19 H 3.918647 5.461175 6.057682 5.966397 5.778972 20 O 2.869384 3.444340 4.320944 3.907864 3.473483 16 17 18 19 20 16 C 0.000000 17 H 1.090381 0.000000 18 H 1.091391 1.769932 0.000000 19 H 1.089807 1.763159 1.771362 0.000000 20 O 2.419008 2.695483 3.368219 2.666631 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887997 -1.164274 -0.181049 2 1 0 -2.277421 -1.153973 -1.200386 3 1 0 -1.413046 -2.126865 0.004578 4 1 0 -2.727262 -1.053852 0.505898 5 6 0 -0.886331 -0.035288 0.011549 6 6 0 0.364482 -0.180175 -0.871068 7 1 0 0.259352 0.291525 -1.849682 8 1 0 0.578093 -1.238911 -1.029940 9 6 0 1.463734 0.431466 -0.012800 10 1 0 0.849081 0.229268 1.063156 11 1 0 1.513003 1.518159 -0.067361 12 6 0 2.809436 -0.233467 0.004265 13 1 0 3.283265 -0.149424 -0.979122 14 1 0 3.478186 0.223052 0.732910 15 1 0 2.717682 -1.295363 0.233841 16 6 0 -1.555743 1.323754 -0.184324 17 1 0 -0.839622 2.133383 -0.040788 18 1 0 -1.978193 1.410378 -1.186904 19 1 0 -2.357257 1.451631 0.542932 20 8 0 -0.366418 -0.136389 1.333928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5412340 1.6135304 1.5465361 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 331.8791757477 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 331.8670036353 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.17D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000501 -0.000222 0.002027 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5048 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) = -311.622016943 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000098966 -0.000067121 -0.000080602 2 1 0.000007656 0.000002378 -0.000027968 3 1 0.000011309 -0.000019573 0.000004600 4 1 -0.000021342 0.000013436 0.000010359 5 6 -0.000362672 0.000253290 -0.000011281 6 6 0.000190224 -0.000089743 -0.000148579 7 1 -0.000025922 -0.000074385 -0.000063301 8 1 0.000013662 -0.000036091 0.000080970 9 6 0.000721336 0.000324571 -0.000702724 10 1 -0.000927053 -0.000270350 0.000945749 11 1 0.000015910 0.000014296 -0.000079220 12 6 0.000092684 0.000049295 -0.000122348 13 1 0.000022475 -0.000020714 -0.000056285 14 1 0.000026333 0.000012796 0.000027548 15 1 -0.000003609 -0.000027700 0.000020276 16 6 -0.000027679 0.000115647 -0.000022189 17 1 -0.000009132 0.000009986 -0.000006018 18 1 -0.000014158 0.000002562 -0.000021389 19 1 -0.000011378 -0.000001324 0.000024067 20 8 0.000400324 -0.000191256 0.000228332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945749 RMS 0.000243399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308497 RMS 0.000164867 Search for a saddle point. Step number 2 out of a maximum of 110 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 --- -0.42980 0.00167 0.00224 0.00307 0.00329 Eigenvalues --- 0.01112 0.02291 0.03353 0.03746 0.04003 Eigenvalues --- 0.04318 0.04413 0.04419 0.04422 0.04474 Eigenvalues --- 0.04547 0.04765 0.06318 0.07650 0.08475 Eigenvalues --- 0.08882 0.10792 0.11886 0.11905 0.12225 Eigenvalues --- 0.12405 0.13137 0.13999 0.14224 0.14363 Eigenvalues --- 0.14651 0.15022 0.17013 0.19629 0.21220 Eigenvalues --- 0.23579 0.26008 0.26861 0.29839 0.30373 Eigenvalues --- 0.31730 0.32169 0.32593 0.32704 0.32792 Eigenvalues --- 0.32878 0.32921 0.33097 0.33227 0.33488 Eigenvalues --- 0.33541 0.33643 0.39552 0.48809 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A13 1 -0.72344 0.36854 0.26896 0.14827 -0.13866 A23 A17 A21 A11 D35 1 -0.13275 -0.13200 -0.12204 0.10723 -0.10039 RFO step: Lambda0=4.929710632D-06 Lambda=-1.95894357D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01139166 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00006594 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06214 0.00002 0.00000 -0.00001 -0.00001 2.06214 R2 2.05852 0.00002 0.00000 0.00001 0.00001 2.05853 R3 2.06011 0.00002 0.00000 0.00002 0.00002 2.06013 R4 2.87527 0.00013 0.00000 0.00057 0.00057 2.87584 R5 2.90584 0.00017 0.00000 0.00025 0.00025 2.90609 R6 2.88669 0.00014 0.00000 0.00047 0.00047 2.88716 R7 2.69193 0.00037 0.00000 0.00032 0.00032 2.69225 R8 2.06252 0.00003 0.00000 0.00013 0.00013 2.06265 R9 2.06300 0.00003 0.00000 0.00020 0.00020 2.06320 R10 2.87778 0.00002 0.00000 0.00062 0.00062 2.87839 R11 2.37261 0.00131 0.00000 0.00140 0.00140 2.37401 R12 2.05824 0.00002 0.00000 0.00012 0.00012 2.05837 R13 2.83669 0.00012 0.00000 0.00050 0.00050 2.83719 R14 2.06891 0.00006 0.00000 0.00006 0.00006 2.06897 R15 2.05847 0.00004 0.00000 0.00006 0.00006 2.05852 R16 2.06036 0.00003 0.00000 0.00011 0.00011 2.06048 R17 2.06052 0.00000 0.00000 -0.00015 -0.00015 2.06037 R18 2.06243 0.00003 0.00000 0.00003 0.00003 2.06246 R19 2.05944 0.00002 0.00000 0.00004 0.00004 2.05948 A1 1.89981 0.00000 0.00000 0.00003 0.00003 1.89985 A2 1.88907 0.00001 0.00000 0.00011 0.00011 1.88917 A3 1.92428 -0.00002 0.00000 -0.00088 -0.00088 1.92340 A4 1.89419 0.00001 0.00000 0.00033 0.00033 1.89452 A5 1.92525 0.00000 0.00000 0.00008 0.00008 1.92533 A6 1.93039 0.00000 0.00000 0.00035 0.00035 1.93074 A7 1.97462 0.00003 0.00000 -0.00056 -0.00056 1.97405 A8 1.93416 -0.00011 0.00000 -0.00050 -0.00050 1.93367 A9 1.88086 0.00007 0.00000 0.00046 0.00046 1.88132 A10 1.94624 0.00011 0.00000 0.00116 0.00116 1.94740 A11 1.80212 -0.00022 0.00000 -0.00187 -0.00187 1.80024 A12 1.91996 0.00011 0.00000 0.00129 0.00129 1.92126 A13 1.97749 0.00017 0.00000 0.00206 0.00205 1.97955 A14 1.91142 0.00007 0.00000 -0.00303 -0.00304 1.90838 A15 1.79859 -0.00045 0.00000 -0.00013 -0.00014 1.79845 A16 1.88336 -0.00008 0.00000 0.00042 0.00043 1.88378 A17 1.98371 0.00014 0.00000 0.00246 0.00246 1.98617 A18 1.90741 0.00014 0.00000 -0.00214 -0.00214 1.90527 A19 1.63576 -0.00031 0.00000 -0.00090 -0.00090 1.63486 A20 1.98793 -0.00003 0.00000 -0.00164 -0.00165 1.98628 A21 2.06644 0.00011 0.00000 -0.00099 -0.00100 2.06545 A22 1.79851 0.00004 0.00000 0.00159 0.00159 1.80010 A23 1.93670 0.00024 0.00000 0.00503 0.00503 1.94173 A24 1.98446 -0.00008 0.00000 -0.00160 -0.00161 1.98285 A25 1.92173 0.00002 0.00000 -0.00040 -0.00040 1.92132 A26 1.95232 0.00000 0.00000 0.00013 0.00013 1.95244 A27 1.93732 -0.00001 0.00000 0.00015 0.00015 1.93747 A28 1.87859 0.00000 0.00000 0.00042 0.00042 1.87901 A29 1.87582 -0.00001 0.00000 -0.00013 -0.00013 1.87570 A30 1.89547 0.00000 0.00000 -0.00017 -0.00017 1.89529 A31 1.93469 0.00002 0.00000 0.00088 0.00088 1.93557 A32 1.93695 0.00000 0.00000 -0.00032 -0.00032 1.93663 A33 1.91891 -0.00002 0.00000 -0.00044 -0.00044 1.91847 A34 1.89253 -0.00001 0.00000 -0.00001 -0.00001 1.89251 A35 1.88394 0.00000 0.00000 -0.00008 -0.00008 1.88387 A36 1.89550 0.00000 0.00000 -0.00004 -0.00004 1.89546 D1 -1.11336 -0.00009 0.00000 0.00247 0.00247 -1.11090 D2 1.08738 -0.00001 0.00000 0.00318 0.00318 1.09056 D3 -3.09427 0.00011 0.00000 0.00476 0.00476 -3.08951 D4 0.98542 -0.00009 0.00000 0.00199 0.00199 0.98741 D5 -3.09702 -0.00001 0.00000 0.00270 0.00270 -3.09432 D6 -0.99549 0.00011 0.00000 0.00428 0.00428 -0.99120 D7 3.08113 -0.00009 0.00000 0.00268 0.00268 3.08380 D8 -1.00132 -0.00001 0.00000 0.00339 0.00339 -0.99792 D9 1.10022 0.00012 0.00000 0.00497 0.00497 1.10519 D10 1.55699 -0.00002 0.00000 -0.01660 -0.01660 1.54038 D11 -0.54652 -0.00009 0.00000 -0.01636 -0.01636 -0.56288 D12 -2.57501 -0.00005 0.00000 -0.01253 -0.01253 -2.58754 D13 -0.63730 0.00001 0.00000 -0.01643 -0.01643 -0.65372 D14 -2.74080 -0.00006 0.00000 -0.01619 -0.01618 -2.75699 D15 1.51389 -0.00002 0.00000 -0.01235 -0.01235 1.50154 D16 -2.69809 -0.00005 0.00000 -0.01743 -0.01743 -2.71552 D17 1.48158 -0.00012 0.00000 -0.01719 -0.01718 1.46440 D18 -0.54691 -0.00008 0.00000 -0.01335 -0.01335 -0.56026 D19 3.13593 0.00002 0.00000 0.00123 0.00123 3.13716 D20 -1.04310 0.00003 0.00000 0.00159 0.00159 -1.04152 D21 1.05433 0.00002 0.00000 0.00104 0.00104 1.05537 D22 -0.93079 0.00006 0.00000 0.00099 0.00099 -0.92980 D23 1.17336 0.00006 0.00000 0.00135 0.00135 1.17471 D24 -3.01239 0.00006 0.00000 0.00081 0.00081 -3.01158 D25 1.05781 -0.00007 0.00000 0.00014 0.00014 1.05795 D26 -3.12123 -0.00007 0.00000 0.00050 0.00050 -3.12073 D27 -1.02379 -0.00007 0.00000 -0.00004 -0.00004 -1.02384 D28 0.41501 -0.00011 0.00000 0.00998 0.00998 0.42499 D29 -1.43570 0.00000 0.00000 0.00897 0.00897 -1.42674 D30 2.44450 0.00002 0.00000 0.01504 0.01503 2.45953 D31 2.56206 -0.00012 0.00000 0.01380 0.01380 2.57585 D32 0.71134 -0.00001 0.00000 0.01278 0.01278 0.72413 D33 -1.69164 0.00001 0.00000 0.01885 0.01885 -1.67279 D34 -1.61634 -0.00003 0.00000 0.01444 0.01444 -1.60190 D35 2.81613 0.00008 0.00000 0.01343 0.01343 2.82956 D36 0.41315 0.00010 0.00000 0.01950 0.01950 0.43265 D37 1.16446 0.00004 0.00000 -0.00827 -0.00827 1.15620 D38 -3.03069 0.00005 0.00000 -0.00793 -0.00792 -3.03862 D39 -0.91051 0.00004 0.00000 -0.00795 -0.00795 -0.91846 D40 3.02551 -0.00012 0.00000 -0.00656 -0.00656 3.01895 D41 -1.16965 -0.00011 0.00000 -0.00621 -0.00621 -1.17586 D42 0.95053 -0.00012 0.00000 -0.00624 -0.00624 0.94429 D43 -1.23991 0.00004 0.00000 -0.00219 -0.00220 -1.24211 D44 0.84812 0.00006 0.00000 -0.00185 -0.00185 0.84627 D45 2.96830 0.00005 0.00000 -0.00188 -0.00188 2.96642 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.040921 0.001800 NO RMS Displacement 0.011394 0.001200 NO Predicted change in Energy=-7.374643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890988 -1.172247 -0.191892 2 1 0 -2.273172 -1.155956 -1.213883 3 1 0 -1.418846 -2.136553 -0.007964 4 1 0 -2.734804 -1.063634 0.489764 5 6 0 -0.888477 -0.045649 0.012331 6 6 0 0.366064 -0.187669 -0.865679 7 1 0 0.262216 0.275078 -1.848772 8 1 0 0.585511 -1.246829 -1.014171 9 6 0 1.459324 0.433770 -0.006218 10 1 0 0.846480 0.221136 1.069620 11 1 0 1.495811 1.521089 -0.059640 12 6 0 2.813918 -0.213638 0.001959 13 1 0 3.279467 -0.123900 -0.984910 14 1 0 3.481674 0.251794 0.725908 15 1 0 2.737757 -1.276617 0.232511 16 6 0 -1.556072 1.315408 -0.177578 17 1 0 -0.840356 2.124053 -0.027249 18 1 0 -1.975567 1.407917 -1.180890 19 1 0 -2.359734 1.439267 0.548033 20 8 0 -0.372214 -0.156863 1.335513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091236 0.000000 3 H 1.089327 1.773608 0.000000 4 H 1.090172 1.767495 1.769359 0.000000 5 C 1.521827 2.157258 2.157216 2.161749 0.000000 6 C 2.552972 2.832735 2.778440 3.495700 1.537837 7 H 3.078358 2.979788 3.468502 4.030264 2.211485 8 H 2.610508 2.867091 2.412781 3.649640 2.160828 9 C 3.719994 4.232873 3.858812 4.480951 2.396321 10 H 3.320642 4.104022 3.442614 3.848696 2.049173 11 H 4.329198 4.764879 4.677204 4.988059 2.853888 12 C 4.805481 5.314576 4.649085 5.634604 3.706219 13 H 5.334934 5.652377 5.203782 6.263323 4.286300 14 H 5.633449 6.234004 5.500715 6.358515 4.438004 15 H 4.649332 5.216898 4.251431 5.482742 3.835796 16 C 2.510140 2.774130 3.458849 2.737626 1.527817 17 H 3.463601 3.770878 4.299743 3.744006 2.170597 18 H 2.764510 2.581298 3.774779 3.078325 2.172187 19 H 2.754490 3.137996 3.739103 2.531518 2.157904 20 O 2.381312 3.333354 2.611425 2.668212 1.424678 6 7 8 9 10 6 C 0.000000 7 H 1.091509 0.000000 8 H 1.091800 1.765581 0.000000 9 C 1.523180 2.203011 2.145678 0.000000 10 H 2.035511 2.976792 2.562267 1.256271 0.000000 11 H 2.201336 2.505053 3.066128 1.089242 1.840309 12 C 2.597203 3.189864 2.658158 1.501376 2.280294 13 H 2.916540 3.163739 2.918772 2.140504 3.203057 14 H 3.526089 4.122430 3.696148 2.158477 2.657692 15 H 2.831388 3.587171 2.487422 2.148675 2.553614 16 C 2.535218 2.679804 3.442575 3.146310 2.919793 17 H 2.739064 2.819986 3.790772 2.854125 2.769410 18 H 2.851050 2.595586 3.692504 3.758629 3.799631 19 H 3.474978 3.738266 4.281362 3.987909 3.469251 20 O 2.321907 3.275477 2.761572 2.345980 1.303379 11 12 13 14 15 11 H 0.000000 12 C 2.179559 0.000000 13 H 2.596833 1.094852 0.000000 14 H 2.484321 1.089324 1.763217 0.000000 15 H 3.074889 1.090357 1.761908 1.769998 0.000000 16 C 3.061079 4.633253 5.109387 5.227471 5.032269 17 H 2.412942 4.338130 4.789922 4.769962 4.943169 18 H 3.649722 5.193047 5.477249 5.895251 5.605341 19 H 3.903996 5.458660 6.049297 5.963537 5.784461 20 O 2.872541 3.454422 4.326688 3.923146 3.484592 16 17 18 19 20 16 C 0.000000 17 H 1.090301 0.000000 18 H 1.091407 1.769871 0.000000 19 H 1.089828 1.763063 1.771367 0.000000 20 O 2.420443 2.697935 3.369208 2.667956 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898496 -1.155533 -0.182428 2 1 0 -2.280828 -1.145083 -1.204440 3 1 0 -1.433509 -2.121736 0.009596 4 1 0 -2.741291 -1.034835 0.498457 5 6 0 -0.887554 -0.034750 0.011993 6 6 0 0.365652 -0.193587 -0.865042 7 1 0 0.264989 0.261544 -1.852013 8 1 0 0.577152 -1.255579 -1.004566 9 6 0 1.463753 0.426964 -0.011128 10 1 0 0.849635 0.228065 1.066609 11 1 0 1.508333 1.513487 -0.073805 12 6 0 2.813482 -0.230439 0.002269 13 1 0 3.279417 -0.152572 -0.985426 14 1 0 3.484890 0.236138 0.722093 15 1 0 2.729458 -1.290821 0.241870 16 6 0 -1.545031 1.329586 -0.189345 17 1 0 -0.823262 2.134117 -0.046050 18 1 0 -1.964100 1.416686 -1.193319 19 1 0 -2.347547 1.465603 0.535356 20 8 0 -0.371772 -0.138556 1.335965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5454294 1.6108973 1.5442574 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 331.7838627565 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 331.7716916588 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.18D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001610 0.000399 0.001336 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -311.622023034 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000015132 -0.000011321 0.000032956 2 1 -0.000002864 0.000002741 -0.000003983 3 1 -0.000001990 -0.000007886 -0.000001112 4 1 -0.000000699 -0.000002756 0.000006786 5 6 -0.000006699 0.000158440 -0.000037111 6 6 0.000048354 -0.000247495 0.000119335 7 1 -0.000005962 0.000059641 0.000022402 8 1 -0.000012116 -0.000000621 -0.000062905 9 6 -0.000048610 0.000145612 -0.000035856 10 1 0.000092443 -0.000008127 -0.000044489 11 1 -0.000000173 -0.000009544 0.000023105 12 6 -0.000041982 -0.000041000 0.000031031 13 1 0.000008836 0.000008807 -0.000000998 14 1 0.000006851 -0.000002308 0.000002424 15 1 0.000005247 -0.000006981 -0.000006639 16 6 0.000003255 -0.000016449 0.000006495 17 1 -0.000019004 0.000007709 0.000005280 18 1 -0.000001640 0.000003258 -0.000005212 19 1 -0.000006768 0.000000578 0.000001186 20 8 -0.000031611 -0.000032298 -0.000052695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247495 RMS 0.000051743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081648 RMS 0.000023293 Search for a saddle point. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.43062 0.00171 0.00226 0.00315 0.00368 Eigenvalues --- 0.01117 0.02318 0.03353 0.03753 0.04005 Eigenvalues --- 0.04318 0.04414 0.04419 0.04425 0.04475 Eigenvalues --- 0.04548 0.04769 0.06317 0.07646 0.08475 Eigenvalues --- 0.08881 0.10793 0.11887 0.11905 0.12225 Eigenvalues --- 0.12407 0.13137 0.13999 0.14224 0.14363 Eigenvalues --- 0.14650 0.15022 0.17013 0.19629 0.21220 Eigenvalues --- 0.23580 0.26009 0.26861 0.29838 0.30373 Eigenvalues --- 0.31730 0.32169 0.32593 0.32704 0.32793 Eigenvalues --- 0.32878 0.32922 0.33097 0.33226 0.33488 Eigenvalues --- 0.33540 0.33646 0.39554 0.48817 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A13 1 -0.72324 0.36837 0.26908 0.14809 -0.13911 A23 A17 A21 A11 D35 1 -0.13235 -0.13227 -0.12243 0.10693 -0.09913 RFO step: Lambda0=5.195400279D-08 Lambda=-8.34923081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142414 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06214 0.00000 0.00000 0.00003 0.00003 2.06216 R2 2.05853 0.00001 0.00000 0.00001 0.00001 2.05854 R3 2.06013 0.00000 0.00000 0.00002 0.00002 2.06014 R4 2.87584 0.00000 0.00000 0.00008 0.00008 2.87592 R5 2.90609 0.00002 0.00000 0.00010 0.00010 2.90619 R6 2.88716 0.00000 0.00000 -0.00011 -0.00011 2.88705 R7 2.69225 -0.00006 0.00000 -0.00004 -0.00004 2.69221 R8 2.06265 0.00001 0.00000 0.00006 0.00006 2.06271 R9 2.06320 0.00001 0.00000 -0.00007 -0.00007 2.06313 R10 2.87839 0.00004 0.00000 0.00004 0.00004 2.87844 R11 2.37401 -0.00008 0.00000 -0.00008 -0.00008 2.37393 R12 2.05837 -0.00001 0.00000 -0.00007 -0.00007 2.05830 R13 2.83719 0.00000 0.00000 0.00001 0.00001 2.83719 R14 2.06897 0.00000 0.00000 0.00003 0.00003 2.06900 R15 2.05852 0.00001 0.00000 0.00004 0.00004 2.05856 R16 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06047 R17 2.06037 -0.00001 0.00000 0.00000 0.00000 2.06037 R18 2.06246 0.00001 0.00000 0.00002 0.00002 2.06248 R19 2.05948 0.00001 0.00000 0.00002 0.00002 2.05950 A1 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A2 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A3 1.92340 0.00000 0.00000 0.00011 0.00011 1.92352 A4 1.89452 0.00000 0.00000 -0.00006 -0.00006 1.89447 A5 1.92533 0.00001 0.00000 0.00001 0.00001 1.92534 A6 1.93074 0.00000 0.00000 -0.00008 -0.00008 1.93067 A7 1.97405 -0.00002 0.00000 -0.00006 -0.00006 1.97400 A8 1.93367 -0.00001 0.00000 -0.00002 -0.00002 1.93365 A9 1.88132 -0.00002 0.00000 -0.00041 -0.00041 1.88091 A10 1.94740 0.00004 0.00000 0.00028 0.00028 1.94768 A11 1.80024 0.00000 0.00000 0.00002 0.00002 1.80027 A12 1.92126 0.00001 0.00000 0.00017 0.00017 1.92143 A13 1.97955 -0.00005 0.00000 -0.00075 -0.00075 1.97879 A14 1.90838 0.00001 0.00000 0.00082 0.00082 1.90920 A15 1.79845 0.00007 0.00000 -0.00001 -0.00001 1.79844 A16 1.88378 0.00001 0.00000 0.00002 0.00002 1.88380 A17 1.98617 -0.00005 0.00000 -0.00085 -0.00085 1.98532 A18 1.90527 0.00001 0.00000 0.00088 0.00088 1.90615 A19 1.63486 0.00005 0.00000 0.00005 0.00005 1.63491 A20 1.98628 0.00003 0.00000 0.00033 0.00033 1.98662 A21 2.06545 -0.00005 0.00000 -0.00003 -0.00003 2.06542 A22 1.80010 0.00000 0.00000 0.00007 0.00007 1.80017 A23 1.94173 -0.00005 0.00000 -0.00102 -0.00102 1.94071 A24 1.98285 0.00002 0.00000 0.00037 0.00037 1.98323 A25 1.92132 0.00000 0.00000 0.00012 0.00012 1.92145 A26 1.95244 0.00000 0.00000 0.00000 0.00000 1.95244 A27 1.93747 0.00001 0.00000 0.00000 0.00000 1.93747 A28 1.87901 -0.00001 0.00000 -0.00017 -0.00017 1.87885 A29 1.87570 0.00000 0.00000 0.00005 0.00005 1.87575 A30 1.89529 0.00000 0.00000 -0.00001 -0.00001 1.89528 A31 1.93557 0.00003 0.00000 0.00015 0.00015 1.93572 A32 1.93663 0.00000 0.00000 -0.00003 -0.00003 1.93660 A33 1.91847 0.00000 0.00000 -0.00002 -0.00002 1.91845 A34 1.89251 -0.00001 0.00000 0.00000 0.00000 1.89251 A35 1.88387 -0.00001 0.00000 -0.00005 -0.00005 1.88382 A36 1.89546 0.00000 0.00000 -0.00006 -0.00006 1.89541 D1 -1.11090 -0.00002 0.00000 -0.00101 -0.00101 -1.11190 D2 1.09056 0.00001 0.00000 -0.00070 -0.00070 1.08986 D3 -3.08951 0.00001 0.00000 -0.00076 -0.00076 -3.09027 D4 0.98741 -0.00002 0.00000 -0.00093 -0.00093 0.98648 D5 -3.09432 0.00001 0.00000 -0.00061 -0.00061 -3.09494 D6 -0.99120 0.00001 0.00000 -0.00067 -0.00067 -0.99188 D7 3.08380 -0.00002 0.00000 -0.00104 -0.00104 3.08277 D8 -0.99792 0.00001 0.00000 -0.00073 -0.00073 -0.99865 D9 1.10519 0.00001 0.00000 -0.00079 -0.00079 1.10441 D10 1.54038 0.00003 0.00000 0.00260 0.00260 1.54298 D11 -0.56288 0.00004 0.00000 0.00249 0.00249 -0.56039 D12 -2.58754 -0.00002 0.00000 0.00113 0.00113 -2.58641 D13 -0.65372 0.00003 0.00000 0.00245 0.00245 -0.65128 D14 -2.75699 0.00004 0.00000 0.00234 0.00234 -2.75465 D15 1.50154 -0.00002 0.00000 0.00098 0.00098 1.50251 D16 -2.71552 0.00000 0.00000 0.00210 0.00210 -2.71342 D17 1.46440 0.00001 0.00000 0.00199 0.00199 1.46639 D18 -0.56026 -0.00005 0.00000 0.00063 0.00063 -0.55963 D19 3.13716 -0.00001 0.00000 -0.00107 -0.00107 3.13609 D20 -1.04152 -0.00001 0.00000 -0.00099 -0.00099 -1.04250 D21 1.05537 -0.00001 0.00000 -0.00109 -0.00109 1.05429 D22 -0.92980 -0.00001 0.00000 -0.00095 -0.00095 -0.93075 D23 1.17471 -0.00001 0.00000 -0.00086 -0.00086 1.17385 D24 -3.01158 -0.00002 0.00000 -0.00097 -0.00097 -3.01255 D25 1.05795 0.00001 0.00000 -0.00066 -0.00066 1.05729 D26 -3.12073 0.00002 0.00000 -0.00057 -0.00057 -3.12130 D27 -1.02384 0.00001 0.00000 -0.00067 -0.00067 -1.02451 D28 0.42499 0.00006 0.00000 -0.00034 -0.00034 0.42465 D29 -1.42674 0.00003 0.00000 -0.00051 -0.00051 -1.42725 D30 2.45953 0.00002 0.00000 -0.00153 -0.00153 2.45800 D31 2.57585 0.00002 0.00000 -0.00175 -0.00175 2.57410 D32 0.72413 -0.00001 0.00000 -0.00192 -0.00192 0.72220 D33 -1.67279 -0.00003 0.00000 -0.00294 -0.00294 -1.67573 D34 -1.60190 0.00001 0.00000 -0.00166 -0.00166 -1.60355 D35 2.82956 -0.00002 0.00000 -0.00182 -0.00182 2.82774 D36 0.43265 -0.00004 0.00000 -0.00284 -0.00284 0.42980 D37 1.15620 0.00001 0.00000 0.00231 0.00231 1.15851 D38 -3.03862 0.00001 0.00000 0.00218 0.00218 -3.03643 D39 -0.91846 0.00001 0.00000 0.00217 0.00217 -0.91630 D40 3.01895 0.00001 0.00000 0.00167 0.00167 3.02062 D41 -1.17586 0.00001 0.00000 0.00153 0.00154 -1.17432 D42 0.94429 0.00001 0.00000 0.00152 0.00152 0.94581 D43 -1.24211 -0.00001 0.00000 0.00131 0.00131 -1.24080 D44 0.84627 -0.00001 0.00000 0.00118 0.00118 0.84745 D45 2.96642 -0.00001 0.00000 0.00117 0.00117 2.96759 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004667 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-3.914842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890206 -1.172438 -0.191054 2 1 0 -2.273539 -1.156527 -1.212635 3 1 0 -1.417209 -2.136409 -0.007531 4 1 0 -2.733348 -1.064373 0.491534 5 6 0 -0.888264 -0.045086 0.012128 6 6 0 0.366111 -0.187042 -0.866218 7 1 0 0.261850 0.277450 -1.848478 8 1 0 0.585315 -1.245942 -1.016641 9 6 0 1.459633 0.434098 -0.006834 10 1 0 0.846872 0.221696 1.069049 11 1 0 1.496821 1.521359 -0.060172 12 6 0 2.813587 -0.214639 0.002435 13 1 0 3.280711 -0.124211 -0.983643 14 1 0 3.480836 0.249352 0.727804 15 1 0 2.736089 -1.277791 0.231720 16 6 0 -1.556810 1.315402 -0.178064 17 1 0 -0.841904 2.124710 -0.027460 18 1 0 -1.976014 1.407526 -1.181545 19 1 0 -2.360894 1.438611 0.547204 20 8 0 -0.371645 -0.155784 1.335191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091249 0.000000 3 H 1.089333 1.773625 0.000000 4 H 1.090181 1.767515 1.769336 0.000000 5 C 1.521872 2.157390 2.157267 2.161739 0.000000 6 C 2.553002 2.833312 2.778058 3.495690 1.537888 7 H 3.079054 2.981406 3.469156 4.030801 2.211028 8 H 2.610594 2.866959 2.412745 3.649807 2.161447 9 C 3.719720 4.233275 3.857944 4.480500 2.396372 10 H 3.320100 4.103967 3.441765 3.847788 2.049134 11 H 4.329622 4.766011 4.676924 4.988459 2.854402 12 C 4.804215 5.314358 4.646820 5.632918 3.705744 13 H 5.335294 5.654008 5.203094 6.263303 4.286977 14 H 5.631507 6.233348 5.497583 6.355925 4.437107 15 H 4.646766 5.215097 4.247864 5.479762 3.834542 16 C 2.510114 2.773891 3.458840 2.737871 1.527762 17 H 3.463652 3.771039 4.299827 3.743951 2.170653 18 H 2.764896 2.581445 3.774924 3.079454 2.172127 19 H 2.753933 3.136783 3.738856 2.531156 2.157847 20 O 2.380973 3.333182 2.611318 2.667383 1.424656 6 7 8 9 10 6 C 0.000000 7 H 1.091539 0.000000 8 H 1.091763 1.765589 0.000000 9 C 1.523203 2.202470 2.146318 0.000000 10 H 2.035548 2.976125 2.563684 1.256231 0.000000 11 H 2.201557 2.504097 3.066534 1.089204 1.840299 12 C 2.597202 3.190516 2.658439 1.501379 2.279479 13 H 2.917641 3.165879 2.919679 2.140605 3.202620 14 H 3.526025 4.123092 3.696354 2.158491 2.656121 15 H 2.830546 3.587179 2.487015 2.148677 2.553179 16 C 2.535453 2.678647 3.442731 3.147212 2.920474 17 H 2.739894 2.818998 3.791666 2.855813 2.770516 18 H 2.850900 2.594206 3.691679 3.759146 3.800007 19 H 3.475208 3.737161 4.281657 3.989039 3.470297 20 O 2.321952 3.274867 2.763210 2.345756 1.303114 11 12 13 14 15 11 H 0.000000 12 C 2.179790 0.000000 13 H 2.596722 1.094866 0.000000 14 H 2.485000 1.089343 1.763136 0.000000 15 H 3.075098 1.090353 1.761949 1.770004 0.000000 16 C 3.062838 4.634002 5.111072 5.228282 5.032052 17 H 2.415521 4.340054 4.792483 4.772156 4.944312 18 H 3.651167 5.193602 5.478918 5.896116 5.604655 19 H 3.906113 5.459420 6.050919 5.964290 5.784255 20 O 2.872458 3.453318 4.326395 3.921054 3.483469 16 17 18 19 20 16 C 0.000000 17 H 1.090299 0.000000 18 H 1.091418 1.769878 0.000000 19 H 1.089838 1.763037 1.771348 0.000000 20 O 2.420526 2.697891 3.369258 2.668357 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897434 -1.156335 -0.182553 2 1 0 -2.280966 -1.145378 -1.204125 3 1 0 -1.431261 -2.122245 0.008096 4 1 0 -2.739570 -1.037130 0.499423 5 6 0 -0.887420 -0.034656 0.011877 6 6 0 0.365635 -0.192155 -0.865703 7 1 0 0.264377 0.265665 -1.851403 8 1 0 0.577240 -1.253692 -1.008210 9 6 0 1.463826 0.427624 -0.011303 10 1 0 0.849904 0.227695 1.066308 11 1 0 1.508743 1.514160 -0.072832 12 6 0 2.813125 -0.230660 0.002494 13 1 0 3.280571 -0.150986 -0.984358 14 1 0 3.483891 0.234007 0.724176 15 1 0 2.728125 -1.291478 0.239794 16 6 0 -1.546314 1.329093 -0.188374 17 1 0 -0.825613 2.134395 -0.044051 18 1 0 -1.965167 1.416651 -1.192410 19 1 0 -2.349272 1.463484 0.536157 20 8 0 -0.371187 -0.139077 1.335601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450401 1.6110990 1.5443714 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 331.7859682399 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 331.7737973328 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.18D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 -0.000038 -0.000154 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -311.622023443 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000000440 0.000000458 0.000002712 2 1 -0.000000749 0.000002069 0.000000236 3 1 -0.000000732 0.000000262 -0.000001099 4 1 -0.000000047 0.000000148 0.000000738 5 6 0.000000787 -0.000001909 -0.000001387 6 6 -0.000001970 0.000004584 -0.000000877 7 1 -0.000000157 -0.000001115 -0.000000695 8 1 -0.000001306 0.000000005 -0.000001220 9 6 -0.000004005 -0.000002715 0.000002832 10 1 0.000003005 -0.000000194 0.000003201 11 1 0.000001007 -0.000000099 -0.000000865 12 6 0.000000949 0.000000796 -0.000000944 13 1 0.000000530 -0.000000472 -0.000001061 14 1 0.000000024 -0.000001842 -0.000000635 15 1 -0.000000365 -0.000001674 -0.000002061 16 6 0.000001163 -0.000000083 0.000000817 17 1 0.000001705 0.000000403 0.000001786 18 1 0.000000359 0.000001389 0.000001130 19 1 0.000000576 0.000000626 0.000001475 20 8 -0.000000335 -0.000000637 -0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004584 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004099 RMS 0.000001148 Search for a saddle point. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.42969 0.00159 0.00220 0.00315 0.00375 Eigenvalues --- 0.01117 0.02317 0.03353 0.03746 0.04009 Eigenvalues --- 0.04318 0.04414 0.04419 0.04425 0.04475 Eigenvalues --- 0.04548 0.04772 0.06317 0.07646 0.08475 Eigenvalues --- 0.08881 0.10793 0.11886 0.11905 0.12225 Eigenvalues --- 0.12408 0.13138 0.13999 0.14224 0.14364 Eigenvalues --- 0.14651 0.15022 0.17014 0.19628 0.21221 Eigenvalues --- 0.23580 0.26011 0.26861 0.29839 0.30373 Eigenvalues --- 0.31730 0.32169 0.32593 0.32704 0.32792 Eigenvalues --- 0.32878 0.32920 0.33097 0.33227 0.33488 Eigenvalues --- 0.33541 0.33642 0.39551 0.48801 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A13 1 -0.72317 0.36853 0.26900 0.14828 -0.13879 A23 A17 A21 A11 D35 1 -0.13221 -0.13200 -0.12222 0.10703 -0.09920 RFO step: Lambda0=1.109667913D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012041 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06216 0.00000 0.00000 0.00000 0.00000 2.06216 R2 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R3 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R4 2.87592 0.00000 0.00000 -0.00001 -0.00001 2.87592 R5 2.90619 0.00000 0.00000 -0.00001 -0.00001 2.90618 R6 2.88705 0.00000 0.00000 0.00000 0.00000 2.88705 R7 2.69221 0.00000 0.00000 -0.00001 -0.00001 2.69220 R8 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R9 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R10 2.87844 0.00000 0.00000 0.00000 0.00000 2.87844 R11 2.37393 0.00000 0.00000 0.00002 0.00002 2.37395 R12 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R13 2.83719 0.00000 0.00000 0.00000 0.00000 2.83720 R14 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R15 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R16 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R17 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R18 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R19 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A1 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A2 1.88917 0.00000 0.00000 0.00000 0.00000 1.88918 A3 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A4 1.89447 0.00000 0.00000 0.00000 0.00000 1.89446 A5 1.92534 0.00000 0.00000 0.00001 0.00001 1.92535 A6 1.93067 0.00000 0.00000 -0.00001 -0.00001 1.93066 A7 1.97400 0.00000 0.00000 0.00003 0.00003 1.97403 A8 1.93365 0.00000 0.00000 0.00001 0.00001 1.93366 A9 1.88091 0.00000 0.00000 -0.00002 -0.00002 1.88089 A10 1.94768 0.00000 0.00000 -0.00002 -0.00002 1.94766 A11 1.80027 0.00000 0.00000 0.00000 0.00000 1.80026 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.97879 0.00000 0.00000 0.00002 0.00002 1.97881 A14 1.90920 0.00000 0.00000 -0.00001 -0.00001 1.90919 A15 1.79844 0.00000 0.00000 -0.00002 -0.00002 1.79843 A16 1.88380 0.00000 0.00000 -0.00001 -0.00001 1.88379 A17 1.98532 0.00000 0.00000 0.00002 0.00002 1.98534 A18 1.90615 0.00000 0.00000 0.00000 0.00000 1.90615 A19 1.63491 0.00000 0.00000 0.00001 0.00001 1.63492 A20 1.98662 0.00000 0.00000 -0.00002 -0.00002 1.98660 A21 2.06542 0.00000 0.00000 0.00003 0.00003 2.06544 A22 1.80017 0.00000 0.00000 -0.00001 -0.00001 1.80017 A23 1.94071 0.00000 0.00000 0.00001 0.00001 1.94072 A24 1.98323 0.00000 0.00000 -0.00003 -0.00003 1.98320 A25 1.92145 0.00000 0.00000 0.00001 0.00001 1.92146 A26 1.95244 0.00000 0.00000 -0.00001 -0.00001 1.95243 A27 1.93747 0.00000 0.00000 0.00001 0.00001 1.93748 A28 1.87885 0.00000 0.00000 -0.00001 -0.00001 1.87884 A29 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A30 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A31 1.93572 0.00000 0.00000 -0.00001 -0.00001 1.93571 A32 1.93660 0.00000 0.00000 0.00000 0.00000 1.93661 A33 1.91845 0.00000 0.00000 0.00001 0.00001 1.91845 A34 1.89251 0.00000 0.00000 0.00000 0.00000 1.89251 A35 1.88382 0.00000 0.00000 0.00000 0.00000 1.88381 A36 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 D1 -1.11190 0.00000 0.00000 -0.00018 -0.00018 -1.11208 D2 1.08986 0.00000 0.00000 -0.00017 -0.00017 1.08969 D3 -3.09027 0.00000 0.00000 -0.00018 -0.00018 -3.09045 D4 0.98648 0.00000 0.00000 -0.00017 -0.00017 0.98632 D5 -3.09494 0.00000 0.00000 -0.00016 -0.00016 -3.09510 D6 -0.99188 0.00000 0.00000 -0.00017 -0.00017 -0.99205 D7 3.08277 0.00000 0.00000 -0.00017 -0.00017 3.08260 D8 -0.99865 0.00000 0.00000 -0.00016 -0.00016 -0.99881 D9 1.10441 0.00000 0.00000 -0.00017 -0.00017 1.10423 D10 1.54298 0.00000 0.00000 -0.00004 -0.00004 1.54294 D11 -0.56039 0.00000 0.00000 -0.00004 -0.00004 -0.56042 D12 -2.58641 0.00000 0.00000 -0.00002 -0.00002 -2.58643 D13 -0.65128 0.00000 0.00000 -0.00007 -0.00007 -0.65134 D14 -2.75465 0.00000 0.00000 -0.00006 -0.00006 -2.75471 D15 1.50251 0.00000 0.00000 -0.00005 -0.00005 1.50247 D16 -2.71342 0.00000 0.00000 -0.00005 -0.00005 -2.71348 D17 1.46639 0.00000 0.00000 -0.00005 -0.00005 1.46634 D18 -0.55963 0.00000 0.00000 -0.00003 -0.00003 -0.55967 D19 3.13609 0.00000 0.00000 -0.00010 -0.00010 3.13599 D20 -1.04250 0.00000 0.00000 -0.00010 -0.00010 -1.04261 D21 1.05429 0.00000 0.00000 -0.00009 -0.00009 1.05419 D22 -0.93075 0.00000 0.00000 -0.00006 -0.00006 -0.93081 D23 1.17385 0.00000 0.00000 -0.00006 -0.00006 1.17378 D24 -3.01255 0.00000 0.00000 -0.00005 -0.00005 -3.01260 D25 1.05729 0.00000 0.00000 -0.00008 -0.00008 1.05722 D26 -3.12130 0.00000 0.00000 -0.00008 -0.00008 -3.12138 D27 -1.02451 0.00000 0.00000 -0.00007 -0.00007 -1.02458 D28 0.42465 0.00000 0.00000 0.00004 0.00004 0.42469 D29 -1.42725 0.00000 0.00000 0.00004 0.00004 -1.42721 D30 2.45800 0.00000 0.00000 0.00007 0.00007 2.45807 D31 2.57410 0.00000 0.00000 0.00006 0.00006 2.57416 D32 0.72220 0.00000 0.00000 0.00006 0.00006 0.72227 D33 -1.67573 0.00000 0.00000 0.00009 0.00009 -1.67564 D34 -1.60355 0.00000 0.00000 0.00006 0.00006 -1.60350 D35 2.82774 0.00000 0.00000 0.00006 0.00006 2.82780 D36 0.42980 0.00000 0.00000 0.00009 0.00009 0.42989 D37 1.15851 0.00000 0.00000 0.00024 0.00024 1.15875 D38 -3.03643 0.00000 0.00000 0.00023 0.00023 -3.03621 D39 -0.91630 0.00000 0.00000 0.00022 0.00022 -0.91607 D40 3.02062 0.00000 0.00000 0.00028 0.00028 3.02090 D41 -1.17432 0.00000 0.00000 0.00027 0.00027 -1.17406 D42 0.94581 0.00000 0.00000 0.00026 0.00026 0.94608 D43 -1.24080 0.00000 0.00000 0.00026 0.00026 -1.24053 D44 0.84745 0.00000 0.00000 0.00025 0.00025 0.84770 D45 2.96759 0.00000 0.00000 0.00025 0.00025 2.96783 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.232185D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5379 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4247 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0918 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5232 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2562 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5014 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0903 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8534 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2417 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.2094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5449 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3137 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6191 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.1016 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.7899 -DE/DX = 0.0 ! ! A9 A(1,5,20) 107.7683 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.5938 -DE/DX = 0.0 ! ! A11 A(6,5,20) 103.1477 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.0898 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.3764 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.3893 -DE/DX = 0.0 ! ! A15 A(5,6,9) 103.0433 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.934 -DE/DX = 0.0 ! ! A17 A(7,6,9) 113.7505 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2144 -DE/DX = 0.0 ! ! A19 A(6,9,10) 93.6734 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.8248 -DE/DX = 0.0 ! ! A21 A(6,9,12) 118.3396 -DE/DX = 0.0 ! ! A22 A(10,9,11) 103.1424 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.1946 -DE/DX = 0.0 ! ! A24 A(11,9,12) 113.6305 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.0907 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8664 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0091 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.65 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.4725 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5917 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.9088 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.9592 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.9188 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.433 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.9347 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5987 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.7075 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 62.4445 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) -177.0592 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 56.5213 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -177.3268 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -56.8304 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.6296 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -57.2185 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 63.2779 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 88.4065 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -32.1078 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -148.1903 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -37.3154 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -157.8297 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 86.0878 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -155.4677 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 84.0179 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -32.0646 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 179.6846 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -59.7311 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 60.4061 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -53.3279 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 67.2564 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -172.6064 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 60.5784 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) -178.8372 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -58.7 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 24.3306 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -81.7753 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 140.8332 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 147.4851 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 41.3793 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -96.0122 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -91.8767 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 162.0175 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 24.6259 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 66.3775 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -173.9749 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -52.4999 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 173.0686 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) -67.2838 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) 54.1912 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -71.0924 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 48.5551 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 170.0301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890206 -1.172438 -0.191054 2 1 0 -2.273539 -1.156527 -1.212635 3 1 0 -1.417209 -2.136409 -0.007531 4 1 0 -2.733348 -1.064373 0.491534 5 6 0 -0.888264 -0.045086 0.012128 6 6 0 0.366111 -0.187042 -0.866218 7 1 0 0.261850 0.277450 -1.848478 8 1 0 0.585315 -1.245942 -1.016641 9 6 0 1.459633 0.434098 -0.006834 10 1 0 0.846872 0.221696 1.069049 11 1 0 1.496821 1.521359 -0.060172 12 6 0 2.813587 -0.214639 0.002435 13 1 0 3.280711 -0.124211 -0.983643 14 1 0 3.480836 0.249352 0.727804 15 1 0 2.736089 -1.277791 0.231720 16 6 0 -1.556810 1.315402 -0.178064 17 1 0 -0.841904 2.124710 -0.027460 18 1 0 -1.976014 1.407526 -1.181545 19 1 0 -2.360894 1.438611 0.547204 20 8 0 -0.371645 -0.155784 1.335191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091249 0.000000 3 H 1.089333 1.773625 0.000000 4 H 1.090181 1.767515 1.769336 0.000000 5 C 1.521872 2.157390 2.157267 2.161739 0.000000 6 C 2.553002 2.833312 2.778058 3.495690 1.537888 7 H 3.079054 2.981406 3.469156 4.030801 2.211028 8 H 2.610594 2.866959 2.412745 3.649807 2.161447 9 C 3.719720 4.233275 3.857944 4.480500 2.396372 10 H 3.320100 4.103967 3.441765 3.847788 2.049134 11 H 4.329622 4.766011 4.676924 4.988459 2.854402 12 C 4.804215 5.314358 4.646820 5.632918 3.705744 13 H 5.335294 5.654008 5.203094 6.263303 4.286977 14 H 5.631507 6.233348 5.497583 6.355925 4.437107 15 H 4.646766 5.215097 4.247864 5.479762 3.834542 16 C 2.510114 2.773891 3.458840 2.737871 1.527762 17 H 3.463652 3.771039 4.299827 3.743951 2.170653 18 H 2.764896 2.581445 3.774924 3.079454 2.172127 19 H 2.753933 3.136783 3.738856 2.531156 2.157847 20 O 2.380973 3.333182 2.611318 2.667383 1.424656 6 7 8 9 10 6 C 0.000000 7 H 1.091539 0.000000 8 H 1.091763 1.765589 0.000000 9 C 1.523203 2.202470 2.146318 0.000000 10 H 2.035548 2.976125 2.563684 1.256231 0.000000 11 H 2.201557 2.504097 3.066534 1.089204 1.840299 12 C 2.597202 3.190516 2.658439 1.501379 2.279479 13 H 2.917641 3.165879 2.919679 2.140605 3.202620 14 H 3.526025 4.123092 3.696354 2.158491 2.656121 15 H 2.830546 3.587179 2.487015 2.148677 2.553179 16 C 2.535453 2.678647 3.442731 3.147212 2.920474 17 H 2.739894 2.818998 3.791666 2.855813 2.770516 18 H 2.850900 2.594206 3.691679 3.759146 3.800007 19 H 3.475208 3.737161 4.281657 3.989039 3.470297 20 O 2.321952 3.274867 2.763210 2.345756 1.303114 11 12 13 14 15 11 H 0.000000 12 C 2.179790 0.000000 13 H 2.596722 1.094866 0.000000 14 H 2.485000 1.089343 1.763136 0.000000 15 H 3.075098 1.090353 1.761949 1.770004 0.000000 16 C 3.062838 4.634002 5.111072 5.228282 5.032052 17 H 2.415521 4.340054 4.792483 4.772156 4.944312 18 H 3.651167 5.193602 5.478918 5.896116 5.604655 19 H 3.906113 5.459420 6.050919 5.964290 5.784255 20 O 2.872458 3.453318 4.326395 3.921054 3.483469 16 17 18 19 20 16 C 0.000000 17 H 1.090299 0.000000 18 H 1.091418 1.769878 0.000000 19 H 1.089838 1.763037 1.771348 0.000000 20 O 2.420526 2.697891 3.369258 2.668357 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897434 -1.156335 -0.182553 2 1 0 -2.280966 -1.145378 -1.204125 3 1 0 -1.431261 -2.122245 0.008096 4 1 0 -2.739570 -1.037130 0.499423 5 6 0 -0.887420 -0.034656 0.011877 6 6 0 0.365635 -0.192155 -0.865703 7 1 0 0.264377 0.265665 -1.851403 8 1 0 0.577240 -1.253692 -1.008210 9 6 0 1.463826 0.427624 -0.011303 10 1 0 0.849904 0.227695 1.066308 11 1 0 1.508743 1.514160 -0.072832 12 6 0 2.813125 -0.230660 0.002494 13 1 0 3.280571 -0.150986 -0.984358 14 1 0 3.483891 0.234007 0.724176 15 1 0 2.728125 -1.291478 0.239794 16 6 0 -1.546314 1.329093 -0.188374 17 1 0 -0.825613 2.134395 -0.044051 18 1 0 -1.965167 1.416651 -1.192410 19 1 0 -2.349272 1.463484 0.536157 20 8 0 -0.371187 -0.139077 1.335601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450401 1.6110990 1.5443714 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.25780 -10.33741 -10.31042 -10.28615 -10.28566 Alpha occ. eigenvalues -- -10.27102 -10.26776 -1.11048 -0.90485 -0.87006 Alpha occ. eigenvalues -- -0.79578 -0.78677 -0.70044 -0.63023 -0.59630 Alpha occ. eigenvalues -- -0.56394 -0.53674 -0.53144 -0.50654 -0.48806 Alpha occ. eigenvalues -- -0.48327 -0.46408 -0.45788 -0.44420 -0.43031 Alpha occ. eigenvalues -- -0.42654 -0.39580 -0.35098 -0.33054 Alpha virt. eigenvalues -- 0.02948 0.03595 0.03847 0.04166 0.05271 Alpha virt. eigenvalues -- 0.05530 0.05566 0.06280 0.06443 0.07702 Alpha virt. eigenvalues -- 0.07858 0.08109 0.08546 0.10494 0.11233 Alpha virt. eigenvalues -- 0.11671 0.12034 0.12333 0.12648 0.12924 Alpha virt. eigenvalues -- 0.13584 0.14123 0.14329 0.14430 0.14969 Alpha virt. eigenvalues -- 0.15086 0.15511 0.16168 0.16886 0.17484 Alpha virt. eigenvalues -- 0.17597 0.17939 0.18555 0.19409 0.20800 Alpha virt. eigenvalues -- 0.21184 0.21372 0.22180 0.22886 0.23530 Alpha virt. eigenvalues -- 0.24745 0.24936 0.25171 0.25523 0.25788 Alpha virt. eigenvalues -- 0.26078 0.27064 0.27834 0.28070 0.28681 Alpha virt. eigenvalues -- 0.29123 0.30050 0.30523 0.31130 0.31652 Alpha virt. eigenvalues -- 0.32275 0.32511 0.33522 0.34276 0.34501 Alpha virt. eigenvalues -- 0.34719 0.35156 0.35581 0.36365 0.36674 Alpha virt. eigenvalues -- 0.36927 0.37321 0.37877 0.38232 0.38415 Alpha virt. eigenvalues -- 0.39078 0.39362 0.39695 0.40142 0.40738 Alpha virt. eigenvalues -- 0.40883 0.41038 0.42013 0.42237 0.42449 Alpha virt. eigenvalues -- 0.42752 0.43522 0.43824 0.44429 0.45036 Alpha virt. eigenvalues -- 0.45354 0.45696 0.46074 0.46960 0.47228 Alpha virt. eigenvalues -- 0.47416 0.48434 0.48994 0.49266 0.49650 Alpha virt. eigenvalues -- 0.49971 0.51078 0.51772 0.52810 0.53157 Alpha virt. eigenvalues -- 0.53293 0.54064 0.54597 0.55206 0.55428 Alpha virt. eigenvalues -- 0.56101 0.56284 0.57248 0.57556 0.58271 Alpha virt. eigenvalues -- 0.58855 0.59609 0.59847 0.60776 0.61268 Alpha virt. eigenvalues -- 0.61365 0.62832 0.63840 0.64171 0.64717 Alpha virt. eigenvalues -- 0.64964 0.65991 0.66102 0.67638 0.68558 Alpha virt. eigenvalues -- 0.69152 0.70069 0.70294 0.71324 0.71530 Alpha virt. eigenvalues -- 0.73135 0.73458 0.74270 0.75257 0.75780 Alpha virt. eigenvalues -- 0.76892 0.77685 0.77845 0.79344 0.79730 Alpha virt. eigenvalues -- 0.79958 0.80137 0.81011 0.81404 0.82434 Alpha virt. eigenvalues -- 0.83139 0.83380 0.83848 0.84314 0.85015 Alpha virt. eigenvalues -- 0.86482 0.87048 0.87496 0.87696 0.88344 Alpha virt. eigenvalues -- 0.88996 0.89291 0.89441 0.90074 0.90956 Alpha virt. eigenvalues -- 0.91314 0.92470 0.92700 0.94136 0.94750 Alpha virt. eigenvalues -- 0.94915 0.95882 0.96965 0.97429 0.97887 Alpha virt. eigenvalues -- 0.98251 0.98713 0.99215 1.00246 1.00340 Alpha virt. eigenvalues -- 1.01341 1.02871 1.04210 1.04813 1.05473 Alpha virt. eigenvalues -- 1.06004 1.06382 1.07096 1.07677 1.08768 Alpha virt. eigenvalues -- 1.09366 1.10331 1.10913 1.11278 1.11750 Alpha virt. eigenvalues -- 1.12877 1.13350 1.13690 1.14090 1.15184 Alpha virt. eigenvalues -- 1.16182 1.16936 1.17259 1.18590 1.19090 Alpha virt. eigenvalues -- 1.19967 1.21160 1.21585 1.21831 1.22738 Alpha virt. eigenvalues -- 1.23550 1.24495 1.25097 1.25334 1.26393 Alpha virt. eigenvalues -- 1.27124 1.27731 1.28754 1.29251 1.29980 Alpha virt. eigenvalues -- 1.30840 1.31349 1.32812 1.33760 1.34515 Alpha virt. eigenvalues -- 1.35685 1.37333 1.37717 1.38414 1.38800 Alpha virt. eigenvalues -- 1.39214 1.40171 1.41609 1.41960 1.42895 Alpha virt. eigenvalues -- 1.43080 1.44738 1.46111 1.46197 1.47167 Alpha virt. eigenvalues -- 1.47817 1.48910 1.49943 1.50340 1.51256 Alpha virt. eigenvalues -- 1.51845 1.53129 1.53693 1.54384 1.55061 Alpha virt. eigenvalues -- 1.56431 1.56768 1.57264 1.57902 1.58615 Alpha virt. eigenvalues -- 1.59972 1.60444 1.61569 1.62024 1.62150 Alpha virt. eigenvalues -- 1.62832 1.63314 1.63791 1.64165 1.65193 Alpha virt. eigenvalues -- 1.65821 1.66116 1.66570 1.66784 1.68170 Alpha virt. eigenvalues -- 1.68523 1.69679 1.70058 1.70609 1.71274 Alpha virt. eigenvalues -- 1.73987 1.74713 1.75155 1.75563 1.76182 Alpha virt. eigenvalues -- 1.77087 1.77596 1.78521 1.78711 1.79703 Alpha virt. eigenvalues -- 1.80655 1.82153 1.82962 1.84109 1.84811 Alpha virt. eigenvalues -- 1.85423 1.86164 1.86497 1.87676 1.88924 Alpha virt. eigenvalues -- 1.89444 1.90689 1.91380 1.93558 1.94613 Alpha virt. eigenvalues -- 1.95814 1.96696 1.97638 1.98172 1.99258 Alpha virt. eigenvalues -- 2.01216 2.01259 2.02325 2.03137 2.03929 Alpha virt. eigenvalues -- 2.05474 2.06699 2.07034 2.07964 2.10414 Alpha virt. eigenvalues -- 2.10810 2.11089 2.12144 2.13328 2.14601 Alpha virt. eigenvalues -- 2.15390 2.16320 2.16840 2.17244 2.19195 Alpha virt. eigenvalues -- 2.21085 2.21159 2.22222 2.23090 2.24146 Alpha virt. eigenvalues -- 2.25620 2.27312 2.27571 2.28902 2.30579 Alpha virt. eigenvalues -- 2.31409 2.33091 2.35380 2.36789 2.37112 Alpha virt. eigenvalues -- 2.39106 2.40715 2.42874 2.44558 2.45792 Alpha virt. eigenvalues -- 2.46990 2.51320 2.54743 2.55860 2.56251 Alpha virt. eigenvalues -- 2.60385 2.64591 2.68949 2.72951 2.74819 Alpha virt. eigenvalues -- 2.75815 2.79941 2.82055 2.85625 2.88573 Alpha virt. eigenvalues -- 2.89911 2.93929 2.95347 2.99719 3.01299 Alpha virt. eigenvalues -- 3.03899 3.07318 3.10471 3.11043 3.13628 Alpha virt. eigenvalues -- 3.15244 3.19120 3.20631 3.22165 3.25693 Alpha virt. eigenvalues -- 3.27143 3.29248 3.29538 3.31266 3.33209 Alpha virt. eigenvalues -- 3.34430 3.35760 3.37289 3.38213 3.40004 Alpha virt. eigenvalues -- 3.41764 3.42294 3.43724 3.44019 3.44976 Alpha virt. eigenvalues -- 3.46966 3.48794 3.49797 3.50887 3.51888 Alpha virt. eigenvalues -- 3.52478 3.53578 3.54349 3.55378 3.55717 Alpha virt. eigenvalues -- 3.56893 3.57459 3.58458 3.59717 3.60637 Alpha virt. eigenvalues -- 3.62133 3.62401 3.63723 3.65694 3.67164 Alpha virt. eigenvalues -- 3.68925 3.69364 3.70624 3.71753 3.73216 Alpha virt. eigenvalues -- 3.74933 3.75147 3.75992 3.76845 3.78574 Alpha virt. eigenvalues -- 3.78639 3.79119 3.82137 3.82389 3.82888 Alpha virt. eigenvalues -- 3.84602 3.85147 3.86831 3.89099 3.90749 Alpha virt. eigenvalues -- 3.91230 3.91355 3.93405 3.94439 3.95295 Alpha virt. eigenvalues -- 3.96899 3.97441 3.98847 4.00525 4.01322 Alpha virt. eigenvalues -- 4.03341 4.04697 4.05457 4.06267 4.07094 Alpha virt. eigenvalues -- 4.08636 4.09089 4.09831 4.11323 4.11886 Alpha virt. eigenvalues -- 4.13363 4.15041 4.16104 4.16483 4.17904 Alpha virt. eigenvalues -- 4.21351 4.22736 4.24427 4.26045 4.27257 Alpha virt. eigenvalues -- 4.27790 4.30701 4.31775 4.32778 4.34630 Alpha virt. eigenvalues -- 4.36176 4.38473 4.39339 4.41994 4.42629 Alpha virt. eigenvalues -- 4.43696 4.47202 4.48136 4.48976 4.50305 Alpha virt. eigenvalues -- 4.52372 4.53952 4.55417 4.57615 4.58880 Alpha virt. eigenvalues -- 4.59077 4.59633 4.61077 4.62776 4.63716 Alpha virt. eigenvalues -- 4.66306 4.66500 4.67314 4.68317 4.69657 Alpha virt. eigenvalues -- 4.72033 4.72798 4.73915 4.75390 4.78335 Alpha virt. eigenvalues -- 4.80424 4.81920 4.83595 4.86675 4.87540 Alpha virt. eigenvalues -- 4.88666 4.90155 4.91475 4.92179 4.93974 Alpha virt. eigenvalues -- 4.94884 4.96241 4.99145 5.01373 5.02405 Alpha virt. eigenvalues -- 5.03565 5.04035 5.04818 5.05717 5.07438 Alpha virt. eigenvalues -- 5.08858 5.11425 5.12479 5.13993 5.15695 Alpha virt. eigenvalues -- 5.16526 5.18396 5.20980 5.22823 5.23405 Alpha virt. eigenvalues -- 5.24522 5.26988 5.27318 5.30030 5.32595 Alpha virt. eigenvalues -- 5.33808 5.35733 5.37185 5.38772 5.41794 Alpha virt. eigenvalues -- 5.42227 5.45095 5.45584 5.48118 5.49749 Alpha virt. eigenvalues -- 5.50912 5.51611 5.54352 5.55313 5.57735 Alpha virt. eigenvalues -- 5.61627 5.63160 5.63863 5.67461 5.72909 Alpha virt. eigenvalues -- 5.75310 5.80587 5.82417 5.83850 5.85794 Alpha virt. eigenvalues -- 5.91051 5.92467 5.95429 5.95906 5.97139 Alpha virt. eigenvalues -- 5.98261 6.00185 6.02301 6.04923 6.08012 Alpha virt. eigenvalues -- 6.10471 6.16952 6.22423 6.31590 6.42853 Alpha virt. eigenvalues -- 6.46068 6.54416 6.56058 6.56857 6.59085 Alpha virt. eigenvalues -- 6.62154 6.67393 6.71677 6.75631 6.77619 Alpha virt. eigenvalues -- 6.82778 6.84001 6.96922 7.15628 7.21698 Alpha virt. eigenvalues -- 7.25200 7.51988 7.56161 7.73096 8.02486 Alpha virt. eigenvalues -- 15.71582 16.97091 17.75059 17.81032 18.40569 Alpha virt. eigenvalues -- 19.09612 19.30320 Beta occ. eigenvalues -- -19.24355 -10.33769 -10.30402 -10.28623 -10.28579 Beta occ. eigenvalues -- -10.27070 -10.26779 -1.07694 -0.89129 -0.86301 Beta occ. eigenvalues -- -0.79326 -0.78635 -0.68779 -0.62347 -0.56592 Beta occ. eigenvalues -- -0.55720 -0.53223 -0.52820 -0.50122 -0.48109 Beta occ. eigenvalues -- -0.47867 -0.46178 -0.44714 -0.44149 -0.42338 Beta occ. eigenvalues -- -0.41114 -0.38147 -0.33710 Beta virt. eigenvalues -- -0.04707 0.03048 0.03666 0.03883 0.04206 Beta virt. eigenvalues -- 0.05318 0.05590 0.05640 0.06311 0.06461 Beta virt. eigenvalues -- 0.07730 0.07911 0.08159 0.08575 0.10625 Beta virt. eigenvalues -- 0.11289 0.11710 0.12107 0.12376 0.12697 Beta virt. eigenvalues -- 0.12968 0.13614 0.14163 0.14372 0.14487 Beta virt. eigenvalues -- 0.15041 0.15178 0.15559 0.16218 0.17001 Beta virt. eigenvalues -- 0.17546 0.17655 0.17978 0.18600 0.19534 Beta virt. eigenvalues -- 0.20933 0.21329 0.21452 0.22230 0.23017 Beta virt. eigenvalues -- 0.23579 0.24815 0.25094 0.25244 0.25697 Beta virt. eigenvalues -- 0.26061 0.26364 0.27201 0.28062 0.28285 Beta virt. eigenvalues -- 0.28899 0.29266 0.30168 0.30623 0.31228 Beta virt. eigenvalues -- 0.31895 0.32365 0.32572 0.33573 0.34349 Beta virt. eigenvalues -- 0.34555 0.34839 0.35298 0.35711 0.36465 Beta virt. eigenvalues -- 0.37000 0.37069 0.37383 0.37991 0.38414 Beta virt. eigenvalues -- 0.38601 0.39166 0.39429 0.39761 0.40221 Beta virt. eigenvalues -- 0.40794 0.40978 0.41247 0.42074 0.42275 Beta virt. eigenvalues -- 0.42622 0.42794 0.43753 0.43954 0.44572 Beta virt. eigenvalues -- 0.45124 0.45480 0.45839 0.46186 0.47050 Beta virt. eigenvalues -- 0.47457 0.47504 0.48678 0.49088 0.49335 Beta virt. eigenvalues -- 0.49743 0.50078 0.51109 0.51824 0.52874 Beta virt. eigenvalues -- 0.53346 0.53534 0.54202 0.54635 0.55251 Beta virt. eigenvalues -- 0.55527 0.56133 0.56362 0.57318 0.57892 Beta virt. eigenvalues -- 0.58322 0.59053 0.59714 0.59912 0.60931 Beta virt. eigenvalues -- 0.61355 0.61529 0.63140 0.64007 0.64215 Beta virt. eigenvalues -- 0.64873 0.65051 0.66055 0.66179 0.67816 Beta virt. eigenvalues -- 0.68645 0.69202 0.70169 0.70398 0.71554 Beta virt. eigenvalues -- 0.71633 0.73203 0.73590 0.74319 0.75344 Beta virt. eigenvalues -- 0.75841 0.76938 0.77807 0.77914 0.79451 Beta virt. eigenvalues -- 0.79841 0.80057 0.80236 0.81164 0.81492 Beta virt. eigenvalues -- 0.82515 0.83206 0.83442 0.83926 0.84494 Beta virt. eigenvalues -- 0.85046 0.86538 0.87125 0.87549 0.87745 Beta virt. eigenvalues -- 0.88408 0.89070 0.89358 0.89524 0.90134 Beta virt. eigenvalues -- 0.90983 0.91424 0.92642 0.92775 0.94258 Beta virt. eigenvalues -- 0.94821 0.94976 0.95909 0.97123 0.97550 Beta virt. eigenvalues -- 0.97948 0.98422 0.98844 0.99396 1.00301 Beta virt. eigenvalues -- 1.00453 1.01488 1.02906 1.04275 1.04896 Beta virt. eigenvalues -- 1.05513 1.06127 1.06506 1.07264 1.07703 Beta virt. eigenvalues -- 1.08855 1.09485 1.10384 1.10985 1.11332 Beta virt. eigenvalues -- 1.11870 1.12960 1.13388 1.13717 1.14148 Beta virt. eigenvalues -- 1.15323 1.16273 1.17030 1.17398 1.18714 Beta virt. eigenvalues -- 1.19222 1.20051 1.21221 1.21792 1.21871 Beta virt. eigenvalues -- 1.22833 1.23609 1.24558 1.25205 1.25382 Beta virt. eigenvalues -- 1.26458 1.27256 1.27750 1.28838 1.29351 Beta virt. eigenvalues -- 1.30089 1.30879 1.31544 1.32860 1.33786 Beta virt. eigenvalues -- 1.34583 1.35763 1.37349 1.37766 1.38502 Beta virt. eigenvalues -- 1.38843 1.39308 1.40329 1.41683 1.42094 Beta virt. eigenvalues -- 1.42932 1.43234 1.44848 1.46158 1.46277 Beta virt. eigenvalues -- 1.47231 1.47951 1.49022 1.50027 1.50416 Beta virt. eigenvalues -- 1.51352 1.51938 1.53308 1.53806 1.54429 Beta virt. eigenvalues -- 1.55129 1.56533 1.56866 1.57348 1.57921 Beta virt. eigenvalues -- 1.58685 1.60077 1.60622 1.61696 1.62139 Beta virt. eigenvalues -- 1.62294 1.62920 1.63415 1.63865 1.64246 Beta virt. eigenvalues -- 1.65396 1.65870 1.66197 1.66716 1.66959 Beta virt. eigenvalues -- 1.68258 1.68645 1.69740 1.70161 1.70753 Beta virt. eigenvalues -- 1.71412 1.74201 1.74849 1.75248 1.75639 Beta virt. eigenvalues -- 1.76267 1.77343 1.77701 1.78745 1.78797 Beta virt. eigenvalues -- 1.79859 1.80735 1.82379 1.83331 1.84272 Beta virt. eigenvalues -- 1.84988 1.85508 1.86465 1.86603 1.87869 Beta virt. eigenvalues -- 1.89102 1.89599 1.90882 1.91487 1.93871 Beta virt. eigenvalues -- 1.94817 1.95953 1.96838 1.98077 1.98442 Beta virt. eigenvalues -- 1.99506 2.01305 2.01477 2.02540 2.03382 Beta virt. eigenvalues -- 2.04137 2.05600 2.06961 2.07294 2.08096 Beta virt. eigenvalues -- 2.10532 2.10859 2.11282 2.12309 2.13471 Beta virt. eigenvalues -- 2.14654 2.15671 2.16484 2.17003 2.17389 Beta virt. eigenvalues -- 2.19458 2.21182 2.21308 2.22607 2.23226 Beta virt. eigenvalues -- 2.24468 2.25850 2.27494 2.27801 2.29209 Beta virt. eigenvalues -- 2.30950 2.31613 2.33274 2.35601 2.37041 Beta virt. eigenvalues -- 2.37301 2.39362 2.40967 2.43131 2.44731 Beta virt. eigenvalues -- 2.45978 2.47134 2.51516 2.55089 2.56097 Beta virt. eigenvalues -- 2.56600 2.60742 2.65103 2.69811 2.73462 Beta virt. eigenvalues -- 2.75711 2.76510 2.80500 2.82927 2.86381 Beta virt. eigenvalues -- 2.89184 2.90429 2.94463 2.95749 3.00276 Beta virt. eigenvalues -- 3.01618 3.04218 3.07803 3.10971 3.11385 Beta virt. eigenvalues -- 3.14028 3.15607 3.19406 3.20860 3.22461 Beta virt. eigenvalues -- 3.25876 3.27349 3.29522 3.29800 3.31397 Beta virt. eigenvalues -- 3.33729 3.34584 3.35975 3.37631 3.38611 Beta virt. eigenvalues -- 3.40202 3.41966 3.42438 3.43927 3.44231 Beta virt. eigenvalues -- 3.45192 3.47144 3.49058 3.50133 3.51102 Beta virt. eigenvalues -- 3.52071 3.52679 3.54053 3.54524 3.55609 Beta virt. eigenvalues -- 3.55926 3.57081 3.57720 3.58664 3.59855 Beta virt. eigenvalues -- 3.60931 3.62262 3.62576 3.63956 3.65961 Beta virt. eigenvalues -- 3.67544 3.69052 3.69588 3.70842 3.71930 Beta virt. eigenvalues -- 3.73362 3.75257 3.75362 3.76127 3.77181 Beta virt. eigenvalues -- 3.78746 3.79150 3.79393 3.82417 3.82707 Beta virt. eigenvalues -- 3.83170 3.84842 3.85487 3.87075 3.89345 Beta virt. eigenvalues -- 3.91223 3.91446 3.91721 3.93734 3.94885 Beta virt. eigenvalues -- 3.95608 3.97075 3.97566 3.99149 4.00775 Beta virt. eigenvalues -- 4.01524 4.03495 4.04885 4.05787 4.06594 Beta virt. eigenvalues -- 4.07275 4.08840 4.09271 4.10019 4.11511 Beta virt. eigenvalues -- 4.12059 4.13599 4.15460 4.16261 4.16736 Beta virt. eigenvalues -- 4.18222 4.21837 4.23260 4.24659 4.26259 Beta virt. eigenvalues -- 4.27669 4.28163 4.30960 4.31958 4.33348 Beta virt. eigenvalues -- 4.34918 4.36576 4.38755 4.39536 4.42180 Beta virt. eigenvalues -- 4.42968 4.43902 4.47444 4.48280 4.49374 Beta virt. eigenvalues -- 4.50458 4.52618 4.54220 4.55689 4.57724 Beta virt. eigenvalues -- 4.59081 4.59229 4.59931 4.61179 4.62974 Beta virt. eigenvalues -- 4.63964 4.66522 4.66799 4.67410 4.68437 Beta virt. eigenvalues -- 4.69942 4.72108 4.72905 4.74139 4.75489 Beta virt. eigenvalues -- 4.78748 4.80593 4.82093 4.83824 4.86827 Beta virt. eigenvalues -- 4.87766 4.89034 4.90427 4.91638 4.92391 Beta virt. eigenvalues -- 4.94151 4.95125 4.96440 4.99504 5.01589 Beta virt. eigenvalues -- 5.02785 5.03754 5.04255 5.04964 5.05845 Beta virt. eigenvalues -- 5.07613 5.09040 5.11641 5.12679 5.14239 Beta virt. eigenvalues -- 5.15801 5.16676 5.18691 5.21095 5.22986 Beta virt. eigenvalues -- 5.23551 5.24668 5.27148 5.27482 5.30215 Beta virt. eigenvalues -- 5.32768 5.34058 5.35930 5.37331 5.38965 Beta virt. eigenvalues -- 5.41909 5.42356 5.45266 5.45885 5.48286 Beta virt. eigenvalues -- 5.49917 5.51092 5.51687 5.54611 5.55461 Beta virt. eigenvalues -- 5.57851 5.61706 5.63330 5.64097 5.67720 Beta virt. eigenvalues -- 5.73165 5.75634 5.80753 5.82587 5.84313 Beta virt. eigenvalues -- 5.85985 5.91266 5.92638 5.95582 5.96029 Beta virt. eigenvalues -- 5.97403 5.98600 6.00742 6.02686 6.05244 Beta virt. eigenvalues -- 6.08583 6.10654 6.17540 6.23303 6.32482 Beta virt. eigenvalues -- 6.43156 6.46832 6.54624 6.56144 6.57043 Beta virt. eigenvalues -- 6.59423 6.62318 6.68044 6.72596 6.77204 Beta virt. eigenvalues -- 6.80309 6.84487 6.86456 6.98820 7.18160 Beta virt. eigenvalues -- 7.26016 7.29619 7.53978 7.58586 7.77089 Beta virt. eigenvalues -- 8.07643 15.73254 16.97591 17.75078 17.81066 Beta virt. eigenvalues -- 18.40836 19.09864 19.30349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.092708 0.384655 0.449432 0.476343 -0.699157 0.047178 2 H 0.384655 0.360568 -0.004264 0.005871 -0.020282 -0.010309 3 H 0.449432 -0.004264 0.346233 0.017307 -0.058019 -0.037723 4 H 0.476343 0.005871 0.017307 0.339432 -0.046228 -0.002256 5 C -0.699157 -0.020282 -0.058019 -0.046228 5.672905 -0.183666 6 C 0.047178 -0.010309 -0.037723 -0.002256 -0.183666 6.351740 7 H 0.003031 0.001287 0.002108 0.000837 0.090668 0.224628 8 H -0.031465 -0.000974 -0.009848 -0.002736 -0.066983 0.493972 9 C -0.034633 0.001535 0.007284 0.000526 0.145245 -0.118824 10 H -0.035560 0.001051 -0.006971 -0.002726 -0.048267 0.091638 11 H 0.001932 0.000154 0.000503 0.000488 0.019287 -0.115550 12 C -0.009237 0.000203 -0.002154 -0.000294 -0.033248 0.075475 13 H 0.001702 -0.000070 0.000006 0.000096 -0.005045 0.005652 14 H 0.001365 0.000055 -0.000025 0.000000 -0.002450 0.002032 15 H -0.000904 -0.000101 -0.000009 0.000010 0.011027 -0.023281 16 C -0.132803 -0.002103 -0.000658 -0.044998 -0.344441 -0.025788 17 H 0.011634 -0.000018 0.002021 -0.001330 -0.082537 -0.037098 18 H -0.023161 -0.004271 0.000007 -0.003647 0.025380 0.003373 19 H -0.042746 -0.000204 -0.003689 -0.009478 -0.047382 0.017797 20 O 0.045415 -0.002126 0.022677 -0.000206 -0.575376 0.087735 7 8 9 10 11 12 1 C 0.003031 -0.031465 -0.034633 -0.035560 0.001932 -0.009237 2 H 0.001287 -0.000974 0.001535 0.001051 0.000154 0.000203 3 H 0.002108 -0.009848 0.007284 -0.006971 0.000503 -0.002154 4 H 0.000837 -0.002736 0.000526 -0.002726 0.000488 -0.000294 5 C 0.090668 -0.066983 0.145245 -0.048267 0.019287 -0.033248 6 C 0.224628 0.493972 -0.118824 0.091638 -0.115550 0.075475 7 H 0.384901 -0.041328 0.010764 0.000586 -0.007625 0.005273 8 H -0.041328 0.434632 -0.052664 0.002936 -0.000132 0.004397 9 C 0.010764 -0.052664 6.143374 0.114570 0.487927 -0.258638 10 H 0.000586 0.002936 0.114570 0.385016 -0.043983 0.025318 11 H -0.007625 -0.000132 0.487927 -0.043983 0.510444 -0.119889 12 C 0.005273 0.004397 -0.258638 0.025318 -0.119889 6.079694 13 H -0.002200 0.001982 -0.025055 -0.000555 -0.006662 0.427326 14 H -0.001660 0.002958 -0.051399 -0.002876 -0.013332 0.471807 15 H 0.002455 -0.007989 0.021778 -0.002917 0.004778 0.346670 16 C -0.011280 0.029912 -0.047882 -0.012635 -0.025463 -0.005900 17 H 0.001658 -0.000137 -0.000307 -0.001390 -0.006815 -0.001032 18 H -0.007190 0.003011 0.003301 -0.001683 -0.005288 0.000846 19 H 0.000435 0.001888 -0.002688 0.005111 -0.001752 0.000762 20 O -0.005035 -0.001772 -0.111013 0.120201 -0.012467 0.007240 13 14 15 16 17 18 1 C 0.001702 0.001365 -0.000904 -0.132803 0.011634 -0.023161 2 H -0.000070 0.000055 -0.000101 -0.002103 -0.000018 -0.004271 3 H 0.000006 -0.000025 -0.000009 -0.000658 0.002021 0.000007 4 H 0.000096 0.000000 0.000010 -0.044998 -0.001330 -0.003647 5 C -0.005045 -0.002450 0.011027 -0.344441 -0.082537 0.025380 6 C 0.005652 0.002032 -0.023281 -0.025788 -0.037098 0.003373 7 H -0.002200 -0.001660 0.002455 -0.011280 0.001658 -0.007190 8 H 0.001982 0.002958 -0.007989 0.029912 -0.000137 0.003011 9 C -0.025055 -0.051399 0.021778 -0.047882 -0.000307 0.003301 10 H -0.000555 -0.002876 -0.002917 -0.012635 -0.001390 -0.001683 11 H -0.006662 -0.013332 0.004778 -0.025463 -0.006815 -0.005288 12 C 0.427326 0.471807 0.346670 -0.005900 -0.001032 0.000846 13 H 0.347710 0.010384 0.000698 -0.002160 -0.000225 -0.000095 14 H 0.010384 0.367274 0.003514 0.000972 0.000483 0.000084 15 H 0.000698 0.003514 0.335809 -0.001561 -0.000513 -0.000097 16 C -0.002160 0.000972 -0.001561 6.643030 0.455336 0.371388 17 H -0.000225 0.000483 -0.000513 0.455336 0.372997 -0.013612 18 H -0.000095 0.000084 -0.000097 0.371388 -0.013612 0.363174 19 H -0.000040 -0.000003 0.000079 0.467783 0.000150 0.008877 20 O 0.000702 -0.000162 -0.007047 0.137770 0.024016 -0.006474 19 20 1 C -0.042746 0.045415 2 H -0.000204 -0.002126 3 H -0.003689 0.022677 4 H -0.009478 -0.000206 5 C -0.047382 -0.575376 6 C 0.017797 0.087735 7 H 0.000435 -0.005035 8 H 0.001888 -0.001772 9 C -0.002688 -0.111013 10 H 0.005111 0.120201 11 H -0.001752 -0.012467 12 C 0.000762 0.007240 13 H -0.000040 0.000702 14 H -0.000003 -0.000162 15 H 0.000079 -0.007047 16 C 0.467783 0.137770 17 H 0.000150 0.024016 18 H 0.008877 -0.006474 19 H 0.350556 -0.002949 20 O -0.002949 9.246089 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013421 -0.002538 0.004988 0.001772 0.007186 -0.020675 2 H -0.002538 0.005750 -0.004180 -0.001892 -0.000271 0.008908 3 H 0.004988 -0.004180 0.007133 0.001606 -0.000838 -0.012858 4 H 0.001772 -0.001892 0.001606 0.001297 0.001435 -0.003529 5 C 0.007186 -0.000271 -0.000838 0.001435 0.049889 -0.072189 6 C -0.020675 0.008908 -0.012858 -0.003529 -0.072189 0.113043 7 H 0.001728 -0.001465 0.001582 0.000359 0.019402 -0.024138 8 H -0.000940 0.000916 -0.001975 -0.000275 -0.016083 0.013481 9 C 0.007073 -0.004523 0.007375 0.001892 0.101575 -0.109325 10 H 0.000568 0.000574 -0.000967 0.000027 -0.023150 0.031082 11 H 0.000985 -0.000581 0.000783 0.000298 0.017160 -0.018474 12 C -0.001011 0.000642 -0.001213 -0.000281 -0.018388 0.025698 13 H -0.000110 0.000027 -0.000057 -0.000017 -0.001708 0.001704 14 H -0.000121 0.000077 -0.000176 -0.000045 -0.003217 0.003896 15 H 0.000080 -0.000050 0.000136 0.000021 0.000492 -0.000652 16 C 0.010735 0.002865 -0.002250 -0.001025 -0.015479 0.016031 17 H 0.001707 -0.000051 0.000035 0.000217 0.000617 0.001441 18 H -0.000361 -0.000388 -0.000102 0.000084 0.001445 -0.001395 19 H -0.000154 0.000927 -0.000459 -0.000758 -0.007882 0.003181 20 O -0.004522 -0.003486 0.003021 0.001835 -0.067816 0.046858 7 8 9 10 11 12 1 C 0.001728 -0.000940 0.007073 0.000568 0.000985 -0.001011 2 H -0.001465 0.000916 -0.004523 0.000574 -0.000581 0.000642 3 H 0.001582 -0.001975 0.007375 -0.000967 0.000783 -0.001213 4 H 0.000359 -0.000275 0.001892 0.000027 0.000298 -0.000281 5 C 0.019402 -0.016083 0.101575 -0.023150 0.017160 -0.018388 6 C -0.024138 0.013481 -0.109325 0.031082 -0.018474 0.025698 7 H 0.011870 -0.005097 0.009308 -0.001819 0.003265 -0.003588 8 H -0.005097 0.008487 -0.012221 0.005703 -0.002929 0.003372 9 C 0.009308 -0.012221 0.710774 -0.058916 0.040667 -0.036941 10 H -0.001819 0.005703 -0.058916 -0.102834 0.003287 0.002736 11 H 0.003265 -0.002929 0.040667 0.003287 -0.026640 0.002971 12 C -0.003588 0.003372 -0.036941 0.002736 0.002971 -0.006183 13 H -0.000452 0.000459 -0.002764 0.000285 0.001266 0.008713 14 H -0.000644 0.001043 -0.012911 0.003144 -0.004263 0.004672 15 H 0.000414 -0.000944 0.001004 -0.000029 0.000615 0.003229 16 C -0.003085 0.002068 -0.021126 0.004388 -0.005532 0.002773 17 H -0.000143 0.000052 -0.000866 -0.000912 -0.000725 0.000520 18 H -0.000367 0.000424 0.000365 0.000168 0.000313 0.000015 19 H -0.000253 0.000212 -0.002209 0.000404 -0.000444 0.000170 20 O -0.004856 0.005838 -0.116042 -0.001692 -0.013411 0.010312 13 14 15 16 17 18 1 C -0.000110 -0.000121 0.000080 0.010735 0.001707 -0.000361 2 H 0.000027 0.000077 -0.000050 0.002865 -0.000051 -0.000388 3 H -0.000057 -0.000176 0.000136 -0.002250 0.000035 -0.000102 4 H -0.000017 -0.000045 0.000021 -0.001025 0.000217 0.000084 5 C -0.001708 -0.003217 0.000492 -0.015479 0.000617 0.001445 6 C 0.001704 0.003896 -0.000652 0.016031 0.001441 -0.001395 7 H -0.000452 -0.000644 0.000414 -0.003085 -0.000143 -0.000367 8 H 0.000459 0.001043 -0.000944 0.002068 0.000052 0.000424 9 C -0.002764 -0.012911 0.001004 -0.021126 -0.000866 0.000365 10 H 0.000285 0.003144 -0.000029 0.004388 -0.000912 0.000168 11 H 0.001266 -0.004263 0.000615 -0.005532 -0.000725 0.000313 12 C 0.008713 0.004672 0.003229 0.002773 0.000520 0.000015 13 H 0.014370 -0.001353 0.001406 0.000175 -0.000003 0.000006 14 H -0.001353 0.010660 -0.000305 0.000804 0.000239 0.000039 15 H 0.001406 -0.000305 0.001659 -0.000362 -0.000055 -0.000014 16 C 0.000175 0.000804 -0.000362 0.008661 -0.002586 -0.002327 17 H -0.000003 0.000239 -0.000055 -0.002586 0.000078 0.000224 18 H 0.000006 0.000039 -0.000014 -0.002327 0.000224 0.002516 19 H 0.000010 0.000016 -0.000020 0.006375 -0.000101 -0.001356 20 O 0.000790 0.002398 0.000237 -0.016981 -0.000583 0.000017 19 20 1 C -0.000154 -0.004522 2 H 0.000927 -0.003486 3 H -0.000459 0.003021 4 H -0.000758 0.001835 5 C -0.007882 -0.067816 6 C 0.003181 0.046858 7 H -0.000253 -0.004856 8 H 0.000212 0.005838 9 C -0.002209 -0.116042 10 H 0.000404 -0.001692 11 H -0.000444 -0.013411 12 C 0.000170 0.010312 13 H 0.000010 0.000790 14 H 0.000016 0.002398 15 H -0.000020 0.000237 16 C 0.006375 -0.016981 17 H -0.000101 -0.000583 18 H -0.001356 0.000017 19 H 0.002619 -0.000684 20 O -0.000684 0.778437 Mulliken charges and spin densities: 1 2 1 C -1.505725 0.019809 2 H 0.289345 0.001263 3 H 0.275783 0.001585 4 H 0.272988 0.003021 5 C 2.248569 -0.027820 6 C -0.846726 0.002088 7 H 0.347686 0.002024 8 H 0.240340 0.001592 9 C -0.233201 0.502191 10 H 0.413135 -0.137950 11 H 0.333444 -0.001387 12 C -1.014618 -0.001782 13 H 0.245847 0.022747 14 H 0.210981 0.003954 15 H 0.317602 0.006862 16 C -1.448517 -0.015876 17 H 0.276718 -0.000894 18 H 0.286077 -0.000694 19 H 0.257493 -0.000406 20 O -0.967219 0.619672 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.667609 0.025678 5 C 2.248569 -0.027820 6 C -0.258700 0.005705 9 C 0.513378 0.362854 12 C -0.240190 0.031781 16 C -0.628229 -0.017870 20 O -0.967219 0.619672 Electronic spatial extent (au): = 933.9666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9598 Y= 0.3177 Z= -2.0215 Tot= 2.2602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5936 YY= -45.5015 ZZ= -49.1728 XY= 0.5235 XZ= 1.0324 YZ= 0.4066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1623 YY= 0.2545 ZZ= -3.4168 XY= 0.5235 XZ= 1.0324 YZ= 0.4066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1822 YYY= -1.3311 ZZZ= -3.1042 XYY= 1.9782 XXY= 0.4552 XXZ= 3.5238 XZZ= 1.3777 YZZ= 1.0496 YYZ= 1.5164 XYZ= 0.1840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.3837 YYYY= -250.6644 ZZZZ= -189.8934 XXXY= 3.6232 XXXZ= -4.7933 YYYX= 1.9875 YYYZ= -0.3511 ZZZX= 3.5945 ZZZY= -1.2896 XXYY= -185.5645 XXZZ= -164.0375 YYZZ= -75.6385 XXYZ= 0.8387 YYXZ= -0.8776 ZZXY= 0.7860 N-N= 3.317737973328D+02 E-N=-1.388181521862D+03 KE= 3.096793086579D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01517 17.05836 6.08685 5.69006 2 H(1) 0.00218 9.75786 3.48185 3.25487 3 H(1) -0.00028 -1.23509 -0.44071 -0.41198 4 H(1) 0.00018 0.80028 0.28556 0.26695 5 C(13) -0.00267 -3.00109 -1.07086 -1.00106 6 C(13) -0.00959 -10.77558 -3.84499 -3.59435 7 H(1) 0.00211 9.42123 3.36173 3.14258 8 H(1) 0.00003 0.13482 0.04811 0.04497 9 C(13) 0.07790 87.57310 31.24826 29.21124 10 H(1) -0.01445 -64.58317 -23.04488 -21.54263 11 H(1) -0.00230 -10.28303 -3.66924 -3.43005 12 C(13) -0.00794 -8.92230 -3.18370 -2.97616 13 H(1) 0.01656 74.00012 26.40508 24.68378 14 H(1) 0.00228 10.19893 3.63923 3.40200 15 H(1) 0.00306 13.65859 4.87372 4.55601 16 C(13) -0.00231 -2.60018 -0.92781 -0.86733 17 H(1) -0.00011 -0.50764 -0.18114 -0.16933 18 H(1) -0.00038 -1.71157 -0.61073 -0.57092 19 H(1) -0.00007 -0.29750 -0.10615 -0.09923 20 O(17) 0.05409 -32.79063 -11.70051 -10.93778 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001706 0.001489 -0.003195 2 Atom 0.000136 -0.002546 0.002410 3 Atom -0.002821 0.005263 -0.002442 4 Atom 0.008635 -0.004836 -0.003799 5 Atom -0.001328 -0.014537 0.015865 6 Atom 0.017760 -0.021111 0.003351 7 Atom -0.001178 -0.007516 0.008694 8 Atom -0.004144 0.001893 0.002251 9 Atom -0.164509 -0.266926 0.431434 10 Atom 0.094275 -0.098142 0.003867 11 Atom -0.030025 0.039050 -0.009025 12 Atom 0.014136 -0.013764 -0.000372 13 Atom 0.003693 -0.005499 0.001805 14 Atom 0.011160 -0.006517 -0.004643 15 Atom 0.001722 0.004226 -0.005948 16 Atom 0.001153 -0.001184 0.000031 17 Atom -0.001255 0.004356 -0.003101 18 Atom 0.000848 -0.001393 0.000545 19 Atom 0.003508 0.000357 -0.003865 20 Atom 1.747730 -0.763860 -0.983870 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.016905 0.013471 0.014413 2 Atom 0.001851 0.003880 0.001123 3 Atom 0.004828 0.002794 0.005418 4 Atom 0.005366 0.002624 0.001230 5 Atom 0.002200 0.014639 0.002822 6 Atom -0.000344 -0.003011 0.001140 7 Atom 0.002050 0.003274 -0.000952 8 Atom 0.003546 -0.000544 0.008491 9 Atom 0.060806 -0.302960 -0.139455 10 Atom 0.059453 -0.120773 -0.034183 11 Atom 0.004159 -0.013140 -0.003856 12 Atom -0.008086 -0.018329 0.003254 13 Atom -0.002885 -0.005720 -0.000231 14 Atom 0.000029 0.003604 -0.000414 15 Atom -0.008698 -0.001083 0.000140 16 Atom -0.005476 0.004513 -0.006144 17 Atom -0.005185 0.001232 -0.005326 18 Atom -0.002125 0.002896 -0.002549 19 Atom -0.006286 0.002573 -0.002631 20 Atom 1.172107 -0.850522 -0.335965 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0157 -2.113 -0.754 -0.705 -0.3758 0.7830 -0.4957 1 C(13) Bbb -0.0144 -1.934 -0.690 -0.645 -0.7021 0.1085 0.7038 Bcc 0.0302 4.047 1.444 1.350 0.6048 0.6125 0.5089 Baa -0.0037 -1.973 -0.704 -0.658 -0.6178 0.7437 0.2556 2 H(1) Bbb -0.0021 -1.123 -0.401 -0.375 0.5080 0.6256 -0.5921 Bcc 0.0058 3.097 1.105 1.033 0.6002 0.2359 0.7643 Baa -0.0055 -2.910 -1.038 -0.971 -0.6056 -0.1246 0.7860 3 H(1) Bbb -0.0050 -2.643 -0.943 -0.881 0.6946 -0.5646 0.4457 Bcc 0.0104 5.552 1.981 1.852 0.3883 0.8159 0.4285 Baa -0.0067 -3.600 -1.285 -1.201 -0.3089 0.9436 -0.1189 4 H(1) Bbb -0.0043 -2.307 -0.823 -0.769 -0.2186 0.0512 0.9745 Bcc 0.0111 5.907 2.108 1.970 0.9257 0.3270 0.1904 Baa -0.0149 -2.000 -0.714 -0.667 -0.1285 0.9913 -0.0298 5 C(13) Bbb -0.0097 -1.296 -0.463 -0.432 0.8588 0.0962 -0.5032 Bcc 0.0246 3.297 1.176 1.100 0.4959 0.0902 0.8637 Baa -0.0212 -2.840 -1.013 -0.947 0.0053 0.9989 -0.0458 6 C(13) Bbb 0.0028 0.375 0.134 0.125 0.1980 0.0439 0.9792 Bcc 0.0184 2.465 0.880 0.822 0.9802 -0.0142 -0.1975 Baa -0.0083 -4.447 -1.587 -1.483 -0.3217 0.9399 0.1144 7 H(1) Bbb -0.0014 -0.722 -0.258 -0.241 0.9029 0.3409 -0.2619 Bcc 0.0097 5.169 1.844 1.724 0.2852 -0.0190 0.9583 Baa -0.0085 -4.528 -1.616 -1.510 -0.5770 0.6262 -0.5244 8 H(1) Bbb -0.0024 -1.270 -0.453 -0.424 0.8042 0.3235 -0.4986 Bcc 0.0109 5.798 2.069 1.934 0.1426 0.7094 0.6902 Baa -0.2953 -39.624 -14.139 -13.217 -0.5120 0.8576 -0.0489 9 C(13) Bbb -0.2903 -38.951 -13.899 -12.993 0.7699 0.4834 0.4166 Bcc 0.5855 78.575 28.037 26.210 -0.3809 -0.1757 0.9078 Baa -0.1150 -61.375 -21.900 -20.472 -0.2745 0.9616 -0.0024 10 H(1) Bbb -0.0790 -42.143 -15.038 -14.058 0.5292 0.1532 0.8346 Bcc 0.1940 103.518 36.938 34.530 0.8029 0.2278 -0.5509 Baa -0.0364 -19.423 -6.931 -6.479 0.9027 -0.0278 0.4293 11 H(1) Bbb -0.0034 -1.792 -0.640 -0.598 -0.4231 0.1231 0.8977 Bcc 0.0398 21.215 7.570 7.077 0.0778 0.9920 -0.0994 Baa -0.0164 -2.202 -0.786 -0.735 0.3979 0.8745 0.2773 12 C(13) Bbb -0.0119 -1.598 -0.570 -0.533 0.4202 -0.4424 0.7923 Bcc 0.0283 3.800 1.356 1.268 0.8155 -0.1987 -0.5435 Baa -0.0069 -3.663 -1.307 -1.222 0.3920 0.8757 0.2820 13 H(1) Bbb -0.0020 -1.057 -0.377 -0.353 0.5029 -0.4607 0.7314 Bcc 0.0088 4.720 1.684 1.574 0.7703 -0.1449 -0.6210 Baa -0.0067 -3.551 -1.267 -1.184 -0.0643 0.9484 0.3104 14 H(1) Bbb -0.0053 -2.822 -1.007 -0.941 -0.2024 -0.3170 0.9266 Bcc 0.0119 6.372 2.274 2.126 0.9772 -0.0032 0.2124 Baa -0.0066 -3.538 -1.262 -1.180 0.5239 0.4101 0.7466 15 H(1) Bbb -0.0052 -2.758 -0.984 -0.920 -0.5439 -0.5135 0.6637 Bcc 0.0118 6.296 2.246 2.100 -0.6555 0.7538 0.0459 Baa -0.0070 -0.939 -0.335 -0.313 0.2337 0.8015 0.5504 16 C(13) Bbb -0.0038 -0.505 -0.180 -0.168 0.7713 0.1919 -0.6069 Bcc 0.0108 1.444 0.515 0.482 0.5921 -0.5663 0.5733 Baa -0.0064 -3.418 -1.220 -1.140 0.3750 0.5500 0.7463 17 H(1) Bbb -0.0032 -1.710 -0.610 -0.570 0.8198 0.1791 -0.5439 Bcc 0.0096 5.129 1.830 1.711 -0.4328 0.8158 -0.3837 Baa -0.0032 -1.685 -0.601 -0.562 0.0635 0.8445 0.5317 18 H(1) Bbb -0.0021 -1.111 -0.396 -0.371 0.7715 0.2964 -0.5630 Bcc 0.0052 2.796 0.998 0.932 0.6331 -0.4460 0.6327 Baa -0.0052 -2.779 -0.991 -0.927 0.1941 0.5899 0.7838 19 H(1) Bbb -0.0042 -2.245 -0.801 -0.749 0.6271 0.5398 -0.5616 Bcc 0.0094 5.024 1.793 1.676 0.7544 -0.6005 0.2651 Baa -1.2274 88.817 31.692 29.626 0.0834 0.4379 0.8952 20 O(17) Bbb -1.2256 88.684 31.645 29.582 -0.4299 0.8262 -0.3641 Bcc 2.4531 -177.501 -63.337 -59.208 0.8990 0.3544 -0.2571 --------------------------------------------------------------------------------- 1\1\GINC-NODE360\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M004\\0,2\C,-1.8902056808,-1.172438259,-0.1910537287\H,-2.2735387693, -1.1565272483,-1.2126348543\H,-1.4172091314,-2.1364093191,-0.007530580 5\H,-2.7333481002,-1.0643733605,0.4915344874\C,-0.8882635641,-0.045086 1665,0.0121275422\C,0.36611129,-0.1870424788,-0.8662177478\H,0.2618502 402,0.2774496532,-1.8484776489\H,0.5853153592,-1.2459421778,-1.0166410 153\C,1.4596332949,0.4340983761,-0.0068336694\H,0.8468715633,0.2216957 923,1.0690493151\H,1.496821138,1.5213594704,-0.0601722228\C,2.81358732 98,-0.2146389551,0.0024348752\H,3.2807112774,-0.1242113862,-0.98364274 16\H,3.480835892,0.2493521404,0.7278038969\H,2.7360888531,-1.277791037 5,0.2317196795\C,-1.5568097079,1.3154021234,-0.1780644221\H,-0.8419044 045,2.1247102497,-0.0274601235\H,-1.9760138517,1.4075259086,-1.1815450 357\H,-2.3608940141,1.4386107723,0.5472042907\O,-0.3716450139,-0.15578 40978,1.3351907035\\Version=EM64L-G09RevD.01\State=2-A\HF=-311.6220234 \S2=0.759216\S2-1=0.\S2A=0.750039\RMSD=5.220e-09\RMSF=1.587e-06\Dipole =0.3769371,0.1336575,-0.7942367\Quadrupole=2.3450548,0.1900756,-2.5351 304,0.3987087,0.7696533,0.3284235\PG=C01 [X(C6H13O1)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 4 days 11 hours 0 minutes 40.8 seconds. File lengths (MBytes): RWF= 843 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 07:26:41 2018. 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: "2-ma-14-ts04-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.8902056808,-1.172438259,-0.1910537287 H,0,-2.2735387693,-1.1565272483,-1.2126348543 H,0,-1.4172091314,-2.1364093191,-0.0075305805 H,0,-2.7333481002,-1.0643733605,0.4915344874 C,0,-0.8882635641,-0.0450861665,0.0121275422 C,0,0.36611129,-0.1870424788,-0.8662177478 H,0,0.2618502402,0.2774496532,-1.8484776489 H,0,0.5853153592,-1.2459421778,-1.0166410153 C,0,1.4596332949,0.4340983761,-0.0068336694 H,0,0.8468715633,0.2216957923,1.0690493151 H,0,1.496821138,1.5213594704,-0.0601722228 C,0,2.8135873298,-0.2146389551,0.0024348752 H,0,3.2807112774,-0.1242113862,-0.9836427416 H,0,3.480835892,0.2493521404,0.7278038969 H,0,2.7360888531,-1.2777910375,0.2317196795 C,0,-1.5568097079,1.3154021234,-0.1780644221 H,0,-0.8419044045,2.1247102497,-0.0274601235 H,0,-1.9760138517,1.4075259086,-1.1815450357 H,0,-2.3608940141,1.4386107723,0.5472042907 O,0,-0.3716450139,-0.1557840978,1.3351907035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5379 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5278 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4247 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5232 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2562 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5014 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0914 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8534 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2417 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.2094 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5449 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3137 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6191 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.1016 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 110.7899 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 107.7683 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.5938 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 103.1477 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 110.0898 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.3764 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.3893 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 103.0433 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.934 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 113.7505 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2144 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 93.6734 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 113.8248 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 118.3396 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 103.1424 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.1946 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 113.6305 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.0907 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.8664 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0091 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.65 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.4725 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5917 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.9088 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.9592 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 109.9188 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.433 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 107.9347 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.5987 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.7075 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 62.4445 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) -177.0592 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.5213 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -177.3268 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -56.8304 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.6296 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -57.2185 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 63.2779 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 88.4065 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -32.1078 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -148.1903 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -37.3154 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -157.8297 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 86.0878 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -155.4677 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 84.0179 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -32.0646 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 179.6846 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -59.7311 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 60.4061 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -53.3279 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 67.2564 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -172.6064 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 60.5784 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) -178.8372 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -58.7 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 24.3306 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -81.7753 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 140.8332 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 147.4851 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 41.3793 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -96.0122 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -91.8767 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 162.0175 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 24.6259 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 66.3775 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -173.9749 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -52.4999 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) 173.0686 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) -67.2838 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) 54.1912 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -71.0924 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 48.5551 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 170.0301 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 -1.890206 -1.172438 -0.191054 2 1 0 -2.273539 -1.156527 -1.212635 3 1 0 -1.417209 -2.136409 -0.007531 4 1 0 -2.733348 -1.064373 0.491534 5 6 0 -0.888264 -0.045086 0.012128 6 6 0 0.366111 -0.187042 -0.866218 7 1 0 0.261850 0.277450 -1.848478 8 1 0 0.585315 -1.245942 -1.016641 9 6 0 1.459633 0.434098 -0.006834 10 1 0 0.846872 0.221696 1.069049 11 1 0 1.496821 1.521359 -0.060172 12 6 0 2.813587 -0.214639 0.002435 13 1 0 3.280711 -0.124211 -0.983643 14 1 0 3.480836 0.249352 0.727804 15 1 0 2.736089 -1.277791 0.231720 16 6 0 -1.556810 1.315402 -0.178064 17 1 0 -0.841904 2.124710 -0.027460 18 1 0 -1.976014 1.407526 -1.181545 19 1 0 -2.360894 1.438611 0.547204 20 8 0 -0.371645 -0.155784 1.335191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091249 0.000000 3 H 1.089333 1.773625 0.000000 4 H 1.090181 1.767515 1.769336 0.000000 5 C 1.521872 2.157390 2.157267 2.161739 0.000000 6 C 2.553002 2.833312 2.778058 3.495690 1.537888 7 H 3.079054 2.981406 3.469156 4.030801 2.211028 8 H 2.610594 2.866959 2.412745 3.649807 2.161447 9 C 3.719720 4.233275 3.857944 4.480500 2.396372 10 H 3.320100 4.103967 3.441765 3.847788 2.049134 11 H 4.329622 4.766011 4.676924 4.988459 2.854402 12 C 4.804215 5.314358 4.646820 5.632918 3.705744 13 H 5.335294 5.654008 5.203094 6.263303 4.286977 14 H 5.631507 6.233348 5.497583 6.355925 4.437107 15 H 4.646766 5.215097 4.247864 5.479762 3.834542 16 C 2.510114 2.773891 3.458840 2.737871 1.527762 17 H 3.463652 3.771039 4.299827 3.743951 2.170653 18 H 2.764896 2.581445 3.774924 3.079454 2.172127 19 H 2.753933 3.136783 3.738856 2.531156 2.157847 20 O 2.380973 3.333182 2.611318 2.667383 1.424656 6 7 8 9 10 6 C 0.000000 7 H 1.091539 0.000000 8 H 1.091763 1.765589 0.000000 9 C 1.523203 2.202470 2.146318 0.000000 10 H 2.035548 2.976125 2.563684 1.256231 0.000000 11 H 2.201557 2.504097 3.066534 1.089204 1.840299 12 C 2.597202 3.190516 2.658439 1.501379 2.279479 13 H 2.917641 3.165879 2.919679 2.140605 3.202620 14 H 3.526025 4.123092 3.696354 2.158491 2.656121 15 H 2.830546 3.587179 2.487015 2.148677 2.553179 16 C 2.535453 2.678647 3.442731 3.147212 2.920474 17 H 2.739894 2.818998 3.791666 2.855813 2.770516 18 H 2.850900 2.594206 3.691679 3.759146 3.800007 19 H 3.475208 3.737161 4.281657 3.989039 3.470297 20 O 2.321952 3.274867 2.763210 2.345756 1.303114 11 12 13 14 15 11 H 0.000000 12 C 2.179790 0.000000 13 H 2.596722 1.094866 0.000000 14 H 2.485000 1.089343 1.763136 0.000000 15 H 3.075098 1.090353 1.761949 1.770004 0.000000 16 C 3.062838 4.634002 5.111072 5.228282 5.032052 17 H 2.415521 4.340054 4.792483 4.772156 4.944312 18 H 3.651167 5.193602 5.478918 5.896116 5.604655 19 H 3.906113 5.459420 6.050919 5.964290 5.784255 20 O 2.872458 3.453318 4.326395 3.921054 3.483469 16 17 18 19 20 16 C 0.000000 17 H 1.090299 0.000000 18 H 1.091418 1.769878 0.000000 19 H 1.089838 1.763037 1.771348 0.000000 20 O 2.420526 2.697891 3.369258 2.668357 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897434 -1.156335 -0.182553 2 1 0 -2.280966 -1.145378 -1.204125 3 1 0 -1.431261 -2.122245 0.008096 4 1 0 -2.739570 -1.037130 0.499423 5 6 0 -0.887420 -0.034656 0.011877 6 6 0 0.365635 -0.192155 -0.865703 7 1 0 0.264377 0.265665 -1.851403 8 1 0 0.577240 -1.253692 -1.008210 9 6 0 1.463826 0.427624 -0.011303 10 1 0 0.849904 0.227695 1.066308 11 1 0 1.508743 1.514160 -0.072832 12 6 0 2.813125 -0.230660 0.002494 13 1 0 3.280571 -0.150986 -0.984358 14 1 0 3.483891 0.234007 0.724176 15 1 0 2.728125 -1.291478 0.239794 16 6 0 -1.546314 1.329093 -0.188374 17 1 0 -0.825613 2.134395 -0.044051 18 1 0 -1.965167 1.416651 -1.192410 19 1 0 -2.349272 1.463484 0.536157 20 8 0 -0.371187 -0.139077 1.335601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450401 1.6110990 1.5443714 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 331.7859682399 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 331.7737973328 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.18D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-14-ts04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -311.622023443 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.14255805D+03 **** Warning!!: The largest beta MO coefficient is 0.14061707D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.36D-14 1.59D-09 XBig12= 7.61D+01 3.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 6.42D+00 2.57D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 2.46D-01 8.69D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 3.86D-03 9.97D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 4.60D-05 9.94D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 4.84D-07 6.46D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 4.70D-09 5.78D-06. 32 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 3.79D-11 4.07D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 3.15D-13 3.16D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 4.17D-15 6.18D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 2.58D-15 7.20D-09. 3 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 1.42D-15 4.02D-09. 2 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 1.52D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 466 with 63 vectors. Isotropic polarizability for W= 0.000000 84.87 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.25780 -10.33741 -10.31042 -10.28615 -10.28566 Alpha occ. eigenvalues -- -10.27102 -10.26776 -1.11048 -0.90485 -0.87006 Alpha occ. eigenvalues -- -0.79578 -0.78677 -0.70044 -0.63023 -0.59630 Alpha occ. eigenvalues -- -0.56394 -0.53674 -0.53144 -0.50654 -0.48806 Alpha occ. eigenvalues -- -0.48327 -0.46408 -0.45788 -0.44420 -0.43031 Alpha occ. eigenvalues -- -0.42654 -0.39580 -0.35098 -0.33054 Alpha virt. eigenvalues -- 0.02948 0.03595 0.03847 0.04166 0.05271 Alpha virt. eigenvalues -- 0.05530 0.05566 0.06280 0.06443 0.07702 Alpha virt. eigenvalues -- 0.07858 0.08109 0.08546 0.10494 0.11233 Alpha virt. eigenvalues -- 0.11671 0.12034 0.12333 0.12648 0.12924 Alpha virt. eigenvalues -- 0.13584 0.14123 0.14329 0.14430 0.14969 Alpha virt. eigenvalues -- 0.15086 0.15511 0.16168 0.16886 0.17484 Alpha virt. eigenvalues -- 0.17597 0.17939 0.18555 0.19409 0.20800 Alpha virt. eigenvalues -- 0.21184 0.21372 0.22180 0.22886 0.23530 Alpha virt. eigenvalues -- 0.24745 0.24936 0.25171 0.25523 0.25788 Alpha virt. eigenvalues -- 0.26078 0.27064 0.27834 0.28070 0.28681 Alpha virt. eigenvalues -- 0.29123 0.30050 0.30523 0.31130 0.31652 Alpha virt. eigenvalues -- 0.32275 0.32511 0.33522 0.34276 0.34501 Alpha virt. eigenvalues -- 0.34719 0.35156 0.35581 0.36365 0.36674 Alpha virt. eigenvalues -- 0.36927 0.37321 0.37877 0.38232 0.38415 Alpha virt. eigenvalues -- 0.39078 0.39362 0.39695 0.40142 0.40738 Alpha virt. eigenvalues -- 0.40883 0.41038 0.42013 0.42237 0.42449 Alpha virt. eigenvalues -- 0.42752 0.43522 0.43824 0.44429 0.45036 Alpha virt. eigenvalues -- 0.45354 0.45696 0.46074 0.46960 0.47228 Alpha virt. eigenvalues -- 0.47416 0.48434 0.48994 0.49266 0.49650 Alpha virt. eigenvalues -- 0.49971 0.51078 0.51772 0.52810 0.53157 Alpha virt. eigenvalues -- 0.53293 0.54064 0.54597 0.55206 0.55428 Alpha virt. eigenvalues -- 0.56101 0.56284 0.57248 0.57556 0.58271 Alpha virt. eigenvalues -- 0.58855 0.59609 0.59847 0.60776 0.61268 Alpha virt. eigenvalues -- 0.61365 0.62832 0.63840 0.64171 0.64717 Alpha virt. eigenvalues -- 0.64964 0.65991 0.66102 0.67638 0.68558 Alpha virt. eigenvalues -- 0.69152 0.70069 0.70294 0.71324 0.71530 Alpha virt. eigenvalues -- 0.73135 0.73458 0.74270 0.75257 0.75780 Alpha virt. eigenvalues -- 0.76892 0.77685 0.77845 0.79344 0.79730 Alpha virt. eigenvalues -- 0.79958 0.80137 0.81011 0.81404 0.82434 Alpha virt. eigenvalues -- 0.83139 0.83380 0.83848 0.84314 0.85015 Alpha virt. eigenvalues -- 0.86482 0.87048 0.87496 0.87696 0.88344 Alpha virt. eigenvalues -- 0.88996 0.89291 0.89441 0.90074 0.90956 Alpha virt. eigenvalues -- 0.91314 0.92470 0.92700 0.94136 0.94750 Alpha virt. eigenvalues -- 0.94915 0.95882 0.96965 0.97429 0.97887 Alpha virt. eigenvalues -- 0.98251 0.98713 0.99215 1.00246 1.00340 Alpha virt. eigenvalues -- 1.01341 1.02871 1.04210 1.04813 1.05473 Alpha virt. eigenvalues -- 1.06004 1.06382 1.07096 1.07677 1.08768 Alpha virt. eigenvalues -- 1.09366 1.10331 1.10913 1.11278 1.11750 Alpha virt. eigenvalues -- 1.12877 1.13350 1.13690 1.14090 1.15184 Alpha virt. eigenvalues -- 1.16182 1.16936 1.17259 1.18590 1.19090 Alpha virt. eigenvalues -- 1.19967 1.21160 1.21585 1.21831 1.22738 Alpha virt. eigenvalues -- 1.23550 1.24495 1.25097 1.25334 1.26393 Alpha virt. eigenvalues -- 1.27124 1.27731 1.28754 1.29251 1.29980 Alpha virt. eigenvalues -- 1.30840 1.31349 1.32812 1.33760 1.34515 Alpha virt. eigenvalues -- 1.35685 1.37333 1.37717 1.38414 1.38800 Alpha virt. eigenvalues -- 1.39214 1.40171 1.41609 1.41960 1.42895 Alpha virt. eigenvalues -- 1.43080 1.44738 1.46111 1.46197 1.47167 Alpha virt. eigenvalues -- 1.47817 1.48910 1.49943 1.50340 1.51256 Alpha virt. eigenvalues -- 1.51845 1.53129 1.53693 1.54384 1.55061 Alpha virt. eigenvalues -- 1.56431 1.56768 1.57264 1.57902 1.58615 Alpha virt. eigenvalues -- 1.59972 1.60444 1.61569 1.62024 1.62150 Alpha virt. eigenvalues -- 1.62832 1.63314 1.63791 1.64165 1.65193 Alpha virt. eigenvalues -- 1.65821 1.66116 1.66570 1.66784 1.68170 Alpha virt. eigenvalues -- 1.68523 1.69679 1.70058 1.70609 1.71274 Alpha virt. eigenvalues -- 1.73987 1.74713 1.75155 1.75563 1.76182 Alpha virt. eigenvalues -- 1.77087 1.77596 1.78521 1.78711 1.79703 Alpha virt. eigenvalues -- 1.80655 1.82153 1.82962 1.84109 1.84811 Alpha virt. eigenvalues -- 1.85423 1.86164 1.86497 1.87676 1.88924 Alpha virt. eigenvalues -- 1.89444 1.90689 1.91380 1.93558 1.94613 Alpha virt. eigenvalues -- 1.95814 1.96696 1.97638 1.98172 1.99258 Alpha virt. eigenvalues -- 2.01216 2.01259 2.02325 2.03137 2.03929 Alpha virt. eigenvalues -- 2.05474 2.06699 2.07034 2.07964 2.10414 Alpha virt. eigenvalues -- 2.10810 2.11089 2.12144 2.13328 2.14601 Alpha virt. eigenvalues -- 2.15390 2.16320 2.16840 2.17244 2.19195 Alpha virt. eigenvalues -- 2.21085 2.21159 2.22222 2.23090 2.24146 Alpha virt. eigenvalues -- 2.25620 2.27312 2.27571 2.28902 2.30579 Alpha virt. eigenvalues -- 2.31409 2.33091 2.35380 2.36789 2.37112 Alpha virt. eigenvalues -- 2.39106 2.40715 2.42874 2.44558 2.45792 Alpha virt. eigenvalues -- 2.46990 2.51320 2.54743 2.55860 2.56251 Alpha virt. eigenvalues -- 2.60385 2.64591 2.68949 2.72951 2.74819 Alpha virt. eigenvalues -- 2.75815 2.79941 2.82055 2.85625 2.88573 Alpha virt. eigenvalues -- 2.89911 2.93929 2.95347 2.99719 3.01299 Alpha virt. eigenvalues -- 3.03899 3.07318 3.10471 3.11043 3.13628 Alpha virt. eigenvalues -- 3.15244 3.19120 3.20631 3.22165 3.25693 Alpha virt. eigenvalues -- 3.27143 3.29248 3.29538 3.31266 3.33209 Alpha virt. eigenvalues -- 3.34430 3.35760 3.37289 3.38213 3.40004 Alpha virt. eigenvalues -- 3.41764 3.42294 3.43724 3.44019 3.44976 Alpha virt. eigenvalues -- 3.46966 3.48794 3.49797 3.50887 3.51888 Alpha virt. eigenvalues -- 3.52478 3.53578 3.54349 3.55378 3.55717 Alpha virt. eigenvalues -- 3.56893 3.57459 3.58458 3.59717 3.60637 Alpha virt. eigenvalues -- 3.62133 3.62401 3.63723 3.65694 3.67164 Alpha virt. eigenvalues -- 3.68925 3.69364 3.70624 3.71753 3.73216 Alpha virt. eigenvalues -- 3.74933 3.75147 3.75992 3.76845 3.78574 Alpha virt. eigenvalues -- 3.78639 3.79119 3.82137 3.82389 3.82887 Alpha virt. eigenvalues -- 3.84602 3.85147 3.86831 3.89099 3.90749 Alpha virt. eigenvalues -- 3.91230 3.91355 3.93405 3.94439 3.95295 Alpha virt. eigenvalues -- 3.96899 3.97441 3.98847 4.00525 4.01322 Alpha virt. eigenvalues -- 4.03341 4.04697 4.05457 4.06267 4.07094 Alpha virt. eigenvalues -- 4.08636 4.09089 4.09831 4.11323 4.11886 Alpha virt. eigenvalues -- 4.13363 4.15041 4.16104 4.16483 4.17904 Alpha virt. eigenvalues -- 4.21351 4.22736 4.24427 4.26045 4.27257 Alpha virt. eigenvalues -- 4.27790 4.30701 4.31775 4.32778 4.34629 Alpha virt. eigenvalues -- 4.36176 4.38473 4.39339 4.41994 4.42629 Alpha virt. eigenvalues -- 4.43696 4.47202 4.48136 4.48976 4.50305 Alpha virt. eigenvalues -- 4.52372 4.53952 4.55417 4.57615 4.58880 Alpha virt. eigenvalues -- 4.59077 4.59633 4.61077 4.62776 4.63716 Alpha virt. eigenvalues -- 4.66306 4.66500 4.67314 4.68317 4.69657 Alpha virt. eigenvalues -- 4.72033 4.72798 4.73915 4.75390 4.78335 Alpha virt. eigenvalues -- 4.80424 4.81920 4.83595 4.86675 4.87540 Alpha virt. eigenvalues -- 4.88666 4.90155 4.91475 4.92179 4.93974 Alpha virt. eigenvalues -- 4.94884 4.96241 4.99145 5.01373 5.02405 Alpha virt. eigenvalues -- 5.03565 5.04035 5.04818 5.05717 5.07438 Alpha virt. eigenvalues -- 5.08858 5.11425 5.12479 5.13993 5.15695 Alpha virt. eigenvalues -- 5.16526 5.18396 5.20980 5.22823 5.23405 Alpha virt. eigenvalues -- 5.24522 5.26988 5.27318 5.30030 5.32595 Alpha virt. eigenvalues -- 5.33808 5.35733 5.37185 5.38772 5.41794 Alpha virt. eigenvalues -- 5.42227 5.45095 5.45584 5.48118 5.49749 Alpha virt. eigenvalues -- 5.50912 5.51611 5.54352 5.55313 5.57735 Alpha virt. eigenvalues -- 5.61627 5.63160 5.63863 5.67461 5.72909 Alpha virt. eigenvalues -- 5.75310 5.80587 5.82417 5.83850 5.85794 Alpha virt. eigenvalues -- 5.91051 5.92467 5.95429 5.95906 5.97139 Alpha virt. eigenvalues -- 5.98261 6.00185 6.02301 6.04923 6.08012 Alpha virt. eigenvalues -- 6.10471 6.16952 6.22423 6.31590 6.42853 Alpha virt. eigenvalues -- 6.46068 6.54416 6.56058 6.56857 6.59085 Alpha virt. eigenvalues -- 6.62154 6.67393 6.71677 6.75631 6.77619 Alpha virt. eigenvalues -- 6.82778 6.84001 6.96922 7.15628 7.21698 Alpha virt. eigenvalues -- 7.25200 7.51988 7.56161 7.73096 8.02486 Alpha virt. eigenvalues -- 15.71582 16.97091 17.75059 17.81032 18.40569 Alpha virt. eigenvalues -- 19.09612 19.30320 Beta occ. eigenvalues -- -19.24355 -10.33769 -10.30402 -10.28623 -10.28579 Beta occ. eigenvalues -- -10.27070 -10.26779 -1.07694 -0.89129 -0.86301 Beta occ. eigenvalues -- -0.79326 -0.78635 -0.68779 -0.62347 -0.56592 Beta occ. eigenvalues -- -0.55720 -0.53223 -0.52820 -0.50122 -0.48109 Beta occ. eigenvalues -- -0.47867 -0.46178 -0.44714 -0.44149 -0.42338 Beta occ. eigenvalues -- -0.41114 -0.38147 -0.33710 Beta virt. eigenvalues -- -0.04707 0.03048 0.03666 0.03883 0.04206 Beta virt. eigenvalues -- 0.05318 0.05590 0.05640 0.06311 0.06461 Beta virt. eigenvalues -- 0.07730 0.07911 0.08159 0.08575 0.10625 Beta virt. eigenvalues -- 0.11289 0.11710 0.12107 0.12376 0.12697 Beta virt. eigenvalues -- 0.12968 0.13614 0.14163 0.14372 0.14487 Beta virt. eigenvalues -- 0.15041 0.15178 0.15559 0.16218 0.17001 Beta virt. eigenvalues -- 0.17546 0.17655 0.17978 0.18600 0.19534 Beta virt. eigenvalues -- 0.20933 0.21329 0.21452 0.22230 0.23017 Beta virt. eigenvalues -- 0.23579 0.24815 0.25094 0.25244 0.25697 Beta virt. eigenvalues -- 0.26061 0.26364 0.27201 0.28062 0.28285 Beta virt. eigenvalues -- 0.28899 0.29266 0.30168 0.30623 0.31228 Beta virt. eigenvalues -- 0.31895 0.32365 0.32572 0.33573 0.34349 Beta virt. eigenvalues -- 0.34555 0.34839 0.35298 0.35711 0.36465 Beta virt. eigenvalues -- 0.37000 0.37069 0.37383 0.37991 0.38414 Beta virt. eigenvalues -- 0.38601 0.39166 0.39429 0.39761 0.40221 Beta virt. eigenvalues -- 0.40794 0.40978 0.41247 0.42074 0.42275 Beta virt. eigenvalues -- 0.42622 0.42794 0.43753 0.43954 0.44572 Beta virt. eigenvalues -- 0.45124 0.45480 0.45839 0.46186 0.47050 Beta virt. eigenvalues -- 0.47457 0.47504 0.48678 0.49088 0.49335 Beta virt. eigenvalues -- 0.49743 0.50078 0.51109 0.51824 0.52874 Beta virt. eigenvalues -- 0.53346 0.53534 0.54202 0.54635 0.55251 Beta virt. eigenvalues -- 0.55527 0.56133 0.56362 0.57318 0.57892 Beta virt. eigenvalues -- 0.58322 0.59053 0.59714 0.59912 0.60931 Beta virt. eigenvalues -- 0.61355 0.61529 0.63140 0.64007 0.64215 Beta virt. eigenvalues -- 0.64873 0.65051 0.66055 0.66179 0.67816 Beta virt. eigenvalues -- 0.68645 0.69202 0.70169 0.70398 0.71554 Beta virt. eigenvalues -- 0.71633 0.73203 0.73590 0.74319 0.75344 Beta virt. eigenvalues -- 0.75841 0.76938 0.77807 0.77914 0.79451 Beta virt. eigenvalues -- 0.79841 0.80057 0.80236 0.81164 0.81492 Beta virt. eigenvalues -- 0.82515 0.83206 0.83442 0.83926 0.84494 Beta virt. eigenvalues -- 0.85046 0.86538 0.87125 0.87549 0.87745 Beta virt. eigenvalues -- 0.88408 0.89070 0.89358 0.89524 0.90134 Beta virt. eigenvalues -- 0.90983 0.91424 0.92642 0.92775 0.94258 Beta virt. eigenvalues -- 0.94821 0.94976 0.95909 0.97123 0.97550 Beta virt. eigenvalues -- 0.97948 0.98422 0.98844 0.99396 1.00301 Beta virt. eigenvalues -- 1.00453 1.01488 1.02906 1.04275 1.04896 Beta virt. eigenvalues -- 1.05513 1.06127 1.06506 1.07264 1.07703 Beta virt. eigenvalues -- 1.08855 1.09485 1.10384 1.10985 1.11332 Beta virt. eigenvalues -- 1.11870 1.12960 1.13388 1.13717 1.14148 Beta virt. eigenvalues -- 1.15323 1.16273 1.17030 1.17398 1.18714 Beta virt. eigenvalues -- 1.19222 1.20051 1.21221 1.21792 1.21871 Beta virt. eigenvalues -- 1.22833 1.23609 1.24558 1.25205 1.25382 Beta virt. eigenvalues -- 1.26458 1.27256 1.27750 1.28838 1.29351 Beta virt. eigenvalues -- 1.30089 1.30879 1.31544 1.32860 1.33786 Beta virt. eigenvalues -- 1.34583 1.35763 1.37349 1.37766 1.38502 Beta virt. eigenvalues -- 1.38843 1.39308 1.40329 1.41683 1.42094 Beta virt. eigenvalues -- 1.42932 1.43234 1.44848 1.46158 1.46277 Beta virt. eigenvalues -- 1.47231 1.47951 1.49022 1.50027 1.50416 Beta virt. eigenvalues -- 1.51352 1.51938 1.53308 1.53806 1.54429 Beta virt. eigenvalues -- 1.55129 1.56533 1.56866 1.57348 1.57921 Beta virt. eigenvalues -- 1.58685 1.60077 1.60622 1.61696 1.62139 Beta virt. eigenvalues -- 1.62294 1.62920 1.63415 1.63865 1.64246 Beta virt. eigenvalues -- 1.65396 1.65870 1.66197 1.66716 1.66959 Beta virt. eigenvalues -- 1.68258 1.68645 1.69740 1.70161 1.70753 Beta virt. eigenvalues -- 1.71412 1.74201 1.74849 1.75248 1.75639 Beta virt. eigenvalues -- 1.76267 1.77343 1.77701 1.78745 1.78797 Beta virt. eigenvalues -- 1.79859 1.80735 1.82379 1.83331 1.84272 Beta virt. eigenvalues -- 1.84988 1.85508 1.86465 1.86603 1.87869 Beta virt. eigenvalues -- 1.89102 1.89599 1.90882 1.91487 1.93871 Beta virt. eigenvalues -- 1.94817 1.95953 1.96838 1.98077 1.98442 Beta virt. eigenvalues -- 1.99506 2.01305 2.01477 2.02540 2.03382 Beta virt. eigenvalues -- 2.04137 2.05600 2.06961 2.07294 2.08096 Beta virt. eigenvalues -- 2.10532 2.10859 2.11282 2.12309 2.13471 Beta virt. eigenvalues -- 2.14654 2.15671 2.16484 2.17003 2.17389 Beta virt. eigenvalues -- 2.19458 2.21182 2.21308 2.22607 2.23226 Beta virt. eigenvalues -- 2.24468 2.25850 2.27494 2.27801 2.29209 Beta virt. eigenvalues -- 2.30950 2.31613 2.33274 2.35601 2.37041 Beta virt. eigenvalues -- 2.37301 2.39362 2.40967 2.43131 2.44731 Beta virt. eigenvalues -- 2.45978 2.47134 2.51516 2.55089 2.56097 Beta virt. eigenvalues -- 2.56600 2.60742 2.65103 2.69811 2.73462 Beta virt. eigenvalues -- 2.75711 2.76510 2.80500 2.82927 2.86381 Beta virt. eigenvalues -- 2.89184 2.90429 2.94463 2.95749 3.00276 Beta virt. eigenvalues -- 3.01618 3.04218 3.07803 3.10971 3.11385 Beta virt. eigenvalues -- 3.14028 3.15607 3.19406 3.20860 3.22461 Beta virt. eigenvalues -- 3.25876 3.27349 3.29522 3.29800 3.31397 Beta virt. eigenvalues -- 3.33729 3.34584 3.35975 3.37631 3.38611 Beta virt. eigenvalues -- 3.40202 3.41966 3.42438 3.43927 3.44231 Beta virt. eigenvalues -- 3.45192 3.47144 3.49058 3.50133 3.51102 Beta virt. eigenvalues -- 3.52071 3.52679 3.54053 3.54524 3.55609 Beta virt. eigenvalues -- 3.55926 3.57081 3.57720 3.58664 3.59855 Beta virt. eigenvalues -- 3.60931 3.62262 3.62576 3.63956 3.65961 Beta virt. eigenvalues -- 3.67544 3.69052 3.69588 3.70842 3.71930 Beta virt. eigenvalues -- 3.73362 3.75257 3.75362 3.76127 3.77181 Beta virt. eigenvalues -- 3.78746 3.79150 3.79393 3.82417 3.82707 Beta virt. eigenvalues -- 3.83170 3.84842 3.85487 3.87075 3.89345 Beta virt. eigenvalues -- 3.91223 3.91446 3.91721 3.93734 3.94885 Beta virt. eigenvalues -- 3.95608 3.97075 3.97566 3.99149 4.00775 Beta virt. eigenvalues -- 4.01524 4.03495 4.04885 4.05787 4.06594 Beta virt. eigenvalues -- 4.07275 4.08840 4.09271 4.10019 4.11511 Beta virt. eigenvalues -- 4.12059 4.13599 4.15460 4.16261 4.16736 Beta virt. eigenvalues -- 4.18222 4.21837 4.23260 4.24659 4.26259 Beta virt. eigenvalues -- 4.27669 4.28163 4.30960 4.31958 4.33348 Beta virt. eigenvalues -- 4.34918 4.36576 4.38755 4.39536 4.42179 Beta virt. eigenvalues -- 4.42968 4.43902 4.47444 4.48280 4.49374 Beta virt. eigenvalues -- 4.50458 4.52618 4.54220 4.55689 4.57724 Beta virt. eigenvalues -- 4.59081 4.59229 4.59931 4.61179 4.62974 Beta virt. eigenvalues -- 4.63964 4.66522 4.66799 4.67410 4.68437 Beta virt. eigenvalues -- 4.69942 4.72108 4.72905 4.74139 4.75489 Beta virt. eigenvalues -- 4.78748 4.80593 4.82093 4.83824 4.86827 Beta virt. eigenvalues -- 4.87766 4.89034 4.90427 4.91638 4.92391 Beta virt. eigenvalues -- 4.94151 4.95125 4.96440 4.99504 5.01589 Beta virt. eigenvalues -- 5.02785 5.03754 5.04255 5.04964 5.05845 Beta virt. eigenvalues -- 5.07613 5.09040 5.11641 5.12679 5.14239 Beta virt. eigenvalues -- 5.15801 5.16676 5.18691 5.21095 5.22986 Beta virt. eigenvalues -- 5.23551 5.24668 5.27147 5.27482 5.30215 Beta virt. eigenvalues -- 5.32768 5.34058 5.35930 5.37331 5.38965 Beta virt. eigenvalues -- 5.41909 5.42356 5.45266 5.45885 5.48286 Beta virt. eigenvalues -- 5.49917 5.51092 5.51687 5.54611 5.55461 Beta virt. eigenvalues -- 5.57851 5.61706 5.63330 5.64097 5.67720 Beta virt. eigenvalues -- 5.73165 5.75634 5.80753 5.82587 5.84313 Beta virt. eigenvalues -- 5.85985 5.91266 5.92638 5.95582 5.96029 Beta virt. eigenvalues -- 5.97403 5.98600 6.00742 6.02685 6.05244 Beta virt. eigenvalues -- 6.08583 6.10654 6.17540 6.23303 6.32482 Beta virt. eigenvalues -- 6.43156 6.46832 6.54624 6.56144 6.57043 Beta virt. eigenvalues -- 6.59423 6.62318 6.68044 6.72596 6.77204 Beta virt. eigenvalues -- 6.80309 6.84487 6.86456 6.98820 7.18160 Beta virt. eigenvalues -- 7.26016 7.29619 7.53978 7.58586 7.77089 Beta virt. eigenvalues -- 8.07643 15.73254 16.97591 17.75078 17.81066 Beta virt. eigenvalues -- 18.40836 19.09864 19.30349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.092708 0.384655 0.449432 0.476343 -0.699157 0.047178 2 H 0.384655 0.360568 -0.004264 0.005871 -0.020282 -0.010309 3 H 0.449432 -0.004264 0.346233 0.017307 -0.058020 -0.037723 4 H 0.476343 0.005871 0.017307 0.339432 -0.046228 -0.002256 5 C -0.699157 -0.020282 -0.058020 -0.046228 5.672906 -0.183666 6 C 0.047178 -0.010309 -0.037723 -0.002256 -0.183666 6.351740 7 H 0.003031 0.001287 0.002108 0.000837 0.090668 0.224628 8 H -0.031465 -0.000974 -0.009848 -0.002736 -0.066983 0.493972 9 C -0.034633 0.001535 0.007284 0.000526 0.145245 -0.118824 10 H -0.035560 0.001051 -0.006971 -0.002726 -0.048267 0.091638 11 H 0.001932 0.000154 0.000503 0.000488 0.019287 -0.115550 12 C -0.009237 0.000203 -0.002154 -0.000294 -0.033248 0.075475 13 H 0.001702 -0.000070 0.000006 0.000096 -0.005045 0.005652 14 H 0.001365 0.000055 -0.000025 0.000000 -0.002450 0.002032 15 H -0.000904 -0.000101 -0.000009 0.000010 0.011027 -0.023281 16 C -0.132803 -0.002103 -0.000658 -0.044998 -0.344441 -0.025788 17 H 0.011634 -0.000018 0.002021 -0.001330 -0.082538 -0.037098 18 H -0.023161 -0.004271 0.000007 -0.003647 0.025381 0.003373 19 H -0.042746 -0.000204 -0.003689 -0.009478 -0.047382 0.017797 20 O 0.045415 -0.002126 0.022677 -0.000206 -0.575375 0.087735 7 8 9 10 11 12 1 C 0.003031 -0.031465 -0.034633 -0.035560 0.001932 -0.009237 2 H 0.001287 -0.000974 0.001535 0.001051 0.000154 0.000203 3 H 0.002108 -0.009848 0.007284 -0.006971 0.000503 -0.002154 4 H 0.000837 -0.002736 0.000526 -0.002726 0.000488 -0.000294 5 C 0.090668 -0.066983 0.145245 -0.048267 0.019287 -0.033248 6 C 0.224628 0.493972 -0.118824 0.091638 -0.115550 0.075475 7 H 0.384901 -0.041328 0.010764 0.000586 -0.007625 0.005273 8 H -0.041328 0.434632 -0.052664 0.002936 -0.000132 0.004397 9 C 0.010764 -0.052664 6.143374 0.114570 0.487927 -0.258638 10 H 0.000586 0.002936 0.114570 0.385016 -0.043983 0.025318 11 H -0.007625 -0.000132 0.487927 -0.043983 0.510444 -0.119889 12 C 0.005273 0.004397 -0.258638 0.025318 -0.119889 6.079694 13 H -0.002200 0.001982 -0.025055 -0.000555 -0.006662 0.427326 14 H -0.001660 0.002958 -0.051399 -0.002876 -0.013332 0.471807 15 H 0.002455 -0.007989 0.021778 -0.002917 0.004778 0.346670 16 C -0.011280 0.029912 -0.047882 -0.012635 -0.025463 -0.005900 17 H 0.001658 -0.000137 -0.000307 -0.001390 -0.006815 -0.001032 18 H -0.007190 0.003011 0.003300 -0.001683 -0.005288 0.000846 19 H 0.000435 0.001888 -0.002688 0.005111 -0.001752 0.000762 20 O -0.005035 -0.001772 -0.111013 0.120201 -0.012467 0.007240 13 14 15 16 17 18 1 C 0.001702 0.001365 -0.000904 -0.132803 0.011634 -0.023161 2 H -0.000070 0.000055 -0.000101 -0.002103 -0.000018 -0.004271 3 H 0.000006 -0.000025 -0.000009 -0.000658 0.002021 0.000007 4 H 0.000096 0.000000 0.000010 -0.044998 -0.001330 -0.003647 5 C -0.005045 -0.002450 0.011027 -0.344441 -0.082538 0.025381 6 C 0.005652 0.002032 -0.023281 -0.025788 -0.037098 0.003373 7 H -0.002200 -0.001660 0.002455 -0.011280 0.001658 -0.007190 8 H 0.001982 0.002958 -0.007989 0.029912 -0.000137 0.003011 9 C -0.025055 -0.051399 0.021778 -0.047882 -0.000307 0.003300 10 H -0.000555 -0.002876 -0.002917 -0.012635 -0.001390 -0.001683 11 H -0.006662 -0.013332 0.004778 -0.025463 -0.006815 -0.005288 12 C 0.427326 0.471807 0.346670 -0.005900 -0.001032 0.000846 13 H 0.347710 0.010384 0.000698 -0.002160 -0.000225 -0.000095 14 H 0.010384 0.367274 0.003514 0.000972 0.000483 0.000084 15 H 0.000698 0.003514 0.335809 -0.001561 -0.000513 -0.000097 16 C -0.002160 0.000972 -0.001561 6.643030 0.455336 0.371388 17 H -0.000225 0.000483 -0.000513 0.455336 0.372997 -0.013612 18 H -0.000095 0.000084 -0.000097 0.371388 -0.013612 0.363174 19 H -0.000040 -0.000003 0.000079 0.467783 0.000150 0.008877 20 O 0.000702 -0.000162 -0.007047 0.137770 0.024016 -0.006474 19 20 1 C -0.042746 0.045415 2 H -0.000204 -0.002126 3 H -0.003689 0.022677 4 H -0.009478 -0.000206 5 C -0.047382 -0.575375 6 C 0.017797 0.087735 7 H 0.000435 -0.005035 8 H 0.001888 -0.001772 9 C -0.002688 -0.111013 10 H 0.005111 0.120201 11 H -0.001752 -0.012467 12 C 0.000762 0.007240 13 H -0.000040 0.000702 14 H -0.000003 -0.000162 15 H 0.000079 -0.007047 16 C 0.467783 0.137770 17 H 0.000150 0.024016 18 H 0.008877 -0.006474 19 H 0.350556 -0.002949 20 O -0.002949 9.246089 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013421 -0.002538 0.004988 0.001772 0.007186 -0.020675 2 H -0.002538 0.005750 -0.004180 -0.001892 -0.000271 0.008908 3 H 0.004988 -0.004180 0.007133 0.001606 -0.000838 -0.012858 4 H 0.001772 -0.001892 0.001606 0.001297 0.001435 -0.003529 5 C 0.007186 -0.000271 -0.000838 0.001435 0.049889 -0.072189 6 C -0.020675 0.008908 -0.012858 -0.003529 -0.072189 0.113042 7 H 0.001728 -0.001465 0.001582 0.000359 0.019402 -0.024138 8 H -0.000940 0.000916 -0.001975 -0.000275 -0.016083 0.013481 9 C 0.007073 -0.004523 0.007375 0.001892 0.101575 -0.109325 10 H 0.000568 0.000574 -0.000967 0.000027 -0.023150 0.031082 11 H 0.000985 -0.000581 0.000783 0.000298 0.017160 -0.018474 12 C -0.001011 0.000642 -0.001213 -0.000281 -0.018388 0.025698 13 H -0.000110 0.000027 -0.000057 -0.000017 -0.001708 0.001703 14 H -0.000121 0.000077 -0.000176 -0.000045 -0.003217 0.003896 15 H 0.000080 -0.000050 0.000136 0.000021 0.000492 -0.000652 16 C 0.010735 0.002865 -0.002250 -0.001025 -0.015479 0.016031 17 H 0.001707 -0.000051 0.000035 0.000217 0.000617 0.001441 18 H -0.000361 -0.000388 -0.000102 0.000084 0.001445 -0.001395 19 H -0.000154 0.000927 -0.000459 -0.000758 -0.007882 0.003181 20 O -0.004521 -0.003486 0.003021 0.001835 -0.067816 0.046858 7 8 9 10 11 12 1 C 0.001728 -0.000940 0.007073 0.000568 0.000985 -0.001011 2 H -0.001465 0.000916 -0.004523 0.000574 -0.000581 0.000642 3 H 0.001582 -0.001975 0.007375 -0.000967 0.000783 -0.001213 4 H 0.000359 -0.000275 0.001892 0.000027 0.000298 -0.000281 5 C 0.019402 -0.016083 0.101575 -0.023150 0.017160 -0.018388 6 C -0.024138 0.013481 -0.109325 0.031082 -0.018474 0.025698 7 H 0.011870 -0.005097 0.009308 -0.001819 0.003265 -0.003588 8 H -0.005097 0.008487 -0.012221 0.005703 -0.002929 0.003372 9 C 0.009308 -0.012221 0.710774 -0.058916 0.040667 -0.036941 10 H -0.001819 0.005703 -0.058916 -0.102834 0.003287 0.002736 11 H 0.003265 -0.002929 0.040667 0.003287 -0.026640 0.002971 12 C -0.003588 0.003372 -0.036941 0.002736 0.002971 -0.006183 13 H -0.000452 0.000459 -0.002764 0.000285 0.001266 0.008713 14 H -0.000644 0.001043 -0.012911 0.003144 -0.004263 0.004672 15 H 0.000414 -0.000944 0.001004 -0.000029 0.000615 0.003229 16 C -0.003085 0.002068 -0.021126 0.004388 -0.005532 0.002773 17 H -0.000143 0.000052 -0.000866 -0.000912 -0.000725 0.000520 18 H -0.000367 0.000424 0.000365 0.000168 0.000313 0.000015 19 H -0.000253 0.000212 -0.002209 0.000404 -0.000444 0.000170 20 O -0.004856 0.005838 -0.116042 -0.001692 -0.013411 0.010312 13 14 15 16 17 18 1 C -0.000110 -0.000121 0.000080 0.010735 0.001707 -0.000361 2 H 0.000027 0.000077 -0.000050 0.002865 -0.000051 -0.000388 3 H -0.000057 -0.000176 0.000136 -0.002250 0.000035 -0.000102 4 H -0.000017 -0.000045 0.000021 -0.001025 0.000217 0.000084 5 C -0.001708 -0.003217 0.000492 -0.015479 0.000617 0.001445 6 C 0.001703 0.003896 -0.000652 0.016031 0.001441 -0.001395 7 H -0.000452 -0.000644 0.000414 -0.003085 -0.000143 -0.000367 8 H 0.000459 0.001043 -0.000944 0.002068 0.000052 0.000424 9 C -0.002764 -0.012911 0.001004 -0.021126 -0.000866 0.000365 10 H 0.000285 0.003144 -0.000029 0.004388 -0.000912 0.000168 11 H 0.001266 -0.004263 0.000615 -0.005532 -0.000725 0.000313 12 C 0.008713 0.004672 0.003229 0.002773 0.000520 0.000015 13 H 0.014370 -0.001353 0.001406 0.000175 -0.000003 0.000006 14 H -0.001353 0.010660 -0.000305 0.000804 0.000239 0.000039 15 H 0.001406 -0.000305 0.001659 -0.000362 -0.000055 -0.000014 16 C 0.000175 0.000804 -0.000362 0.008661 -0.002586 -0.002327 17 H -0.000003 0.000239 -0.000055 -0.002586 0.000078 0.000224 18 H 0.000006 0.000039 -0.000014 -0.002327 0.000224 0.002516 19 H 0.000010 0.000016 -0.000020 0.006375 -0.000101 -0.001356 20 O 0.000790 0.002398 0.000237 -0.016981 -0.000583 0.000017 19 20 1 C -0.000154 -0.004521 2 H 0.000927 -0.003486 3 H -0.000459 0.003021 4 H -0.000758 0.001835 5 C -0.007882 -0.067816 6 C 0.003181 0.046858 7 H -0.000253 -0.004856 8 H 0.000212 0.005838 9 C -0.002209 -0.116042 10 H 0.000404 -0.001692 11 H -0.000444 -0.013411 12 C 0.000170 0.010312 13 H 0.000010 0.000790 14 H 0.000016 0.002398 15 H -0.000020 0.000237 16 C 0.006375 -0.016981 17 H -0.000101 -0.000583 18 H -0.001356 0.000017 19 H 0.002619 -0.000684 20 O -0.000684 0.778437 Mulliken charges and spin densities: 1 2 1 C -1.505725 0.019809 2 H 0.289345 0.001263 3 H 0.275783 0.001585 4 H 0.272988 0.003021 5 C 2.248568 -0.027820 6 C -0.846726 0.002088 7 H 0.347686 0.002024 8 H 0.240340 0.001592 9 C -0.233201 0.502191 10 H 0.413135 -0.137950 11 H 0.333444 -0.001387 12 C -1.014618 -0.001782 13 H 0.245847 0.022747 14 H 0.210981 0.003954 15 H 0.317601 0.006862 16 C -1.448517 -0.015876 17 H 0.276718 -0.000894 18 H 0.286077 -0.000694 19 H 0.257493 -0.000406 20 O -0.967219 0.619672 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.667609 0.025678 5 C 2.248568 -0.027820 6 C -0.258700 0.005705 9 C 0.513378 0.362854 12 C -0.240190 0.031781 16 C -0.628229 -0.017870 20 O -0.967219 0.619672 APT charges: 1 1 C 0.029445 2 H -0.017342 3 H -0.008756 4 H -0.004775 5 C 0.408434 6 C -0.001932 7 H -0.003484 8 H -0.022996 9 C 0.338928 10 H -0.260609 11 H -0.048604 12 C -0.011902 13 H -0.023078 14 H -0.006898 15 H 0.000015 16 C -0.012094 17 H -0.012836 18 H -0.016330 19 H -0.007637 20 O -0.317548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001428 5 C 0.408434 6 C -0.028413 9 C 0.029715 12 C -0.041863 16 C -0.048897 20 O -0.317548 Electronic spatial extent (au): = 933.9666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9598 Y= 0.3177 Z= -2.0215 Tot= 2.2602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5936 YY= -45.5014 ZZ= -49.1728 XY= 0.5235 XZ= 1.0324 YZ= 0.4066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1623 YY= 0.2545 ZZ= -3.4168 XY= 0.5235 XZ= 1.0324 YZ= 0.4066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1822 YYY= -1.3311 ZZZ= -3.1042 XYY= 1.9782 XXY= 0.4552 XXZ= 3.5238 XZZ= 1.3777 YZZ= 1.0496 YYZ= 1.5164 XYZ= 0.1840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -832.3836 YYYY= -250.6644 ZZZZ= -189.8934 XXXY= 3.6233 XXXZ= -4.7933 YYYX= 1.9875 YYYZ= -0.3511 ZZZX= 3.5945 ZZZY= -1.2896 XXYY= -185.5645 XXZZ= -164.0375 YYZZ= -75.6385 XXYZ= 0.8387 YYXZ= -0.8776 ZZXY= 0.7860 N-N= 3.317737973328D+02 E-N=-1.388181525431D+03 KE= 3.096793091737D+02 Exact polarizability: 105.305 2.461 75.816 -4.669 -0.381 73.475 Approx polarizability: 95.320 2.999 81.234 -5.353 -1.321 85.681 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01517 17.05838 6.08685 5.69006 2 H(1) 0.00218 9.75789 3.48186 3.25488 3 H(1) -0.00028 -1.23509 -0.44071 -0.41198 4 H(1) 0.00018 0.80028 0.28556 0.26694 5 C(13) -0.00267 -3.00108 -1.07086 -1.00105 6 C(13) -0.00959 -10.77566 -3.84502 -3.59437 7 H(1) 0.00211 9.42135 3.36177 3.14262 8 H(1) 0.00003 0.13486 0.04812 0.04499 9 C(13) 0.07790 87.57309 31.24826 29.21124 10 H(1) -0.01445 -64.58308 -23.04485 -21.54260 11 H(1) -0.00230 -10.28298 -3.66922 -3.43003 12 C(13) -0.00794 -8.92231 -3.18370 -2.97616 13 H(1) 0.01656 74.00014 26.40509 24.68379 14 H(1) 0.00228 10.19891 3.63922 3.40199 15 H(1) 0.00306 13.65868 4.87376 4.55605 16 C(13) -0.00231 -2.60019 -0.92781 -0.86733 17 H(1) -0.00011 -0.50764 -0.18114 -0.16933 18 H(1) -0.00038 -1.71156 -0.61073 -0.57092 19 H(1) -0.00007 -0.29749 -0.10615 -0.09923 20 O(17) 0.05409 -32.79076 -11.70056 -10.93782 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001706 0.001489 -0.003195 2 Atom 0.000136 -0.002546 0.002410 3 Atom -0.002821 0.005264 -0.002442 4 Atom 0.008635 -0.004836 -0.003799 5 Atom -0.001328 -0.014537 0.015865 6 Atom 0.017760 -0.021111 0.003351 7 Atom -0.001178 -0.007516 0.008694 8 Atom -0.004144 0.001893 0.002251 9 Atom -0.164509 -0.266925 0.431434 10 Atom 0.094275 -0.098142 0.003867 11 Atom -0.030025 0.039050 -0.009025 12 Atom 0.014136 -0.013764 -0.000372 13 Atom 0.003693 -0.005499 0.001805 14 Atom 0.011160 -0.006517 -0.004643 15 Atom 0.001722 0.004226 -0.005948 16 Atom 0.001153 -0.001184 0.000031 17 Atom -0.001255 0.004356 -0.003101 18 Atom 0.000848 -0.001393 0.000545 19 Atom 0.003508 0.000357 -0.003865 20 Atom 1.747729 -0.763858 -0.983872 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.016905 0.013471 0.014413 2 Atom 0.001851 0.003880 0.001123 3 Atom 0.004828 0.002794 0.005418 4 Atom 0.005366 0.002624 0.001230 5 Atom 0.002200 0.014639 0.002822 6 Atom -0.000344 -0.003010 0.001140 7 Atom 0.002050 0.003274 -0.000952 8 Atom 0.003546 -0.000544 0.008491 9 Atom 0.060806 -0.302960 -0.139455 10 Atom 0.059453 -0.120773 -0.034183 11 Atom 0.004159 -0.013140 -0.003856 12 Atom -0.008086 -0.018329 0.003253 13 Atom -0.002885 -0.005720 -0.000231 14 Atom 0.000029 0.003604 -0.000414 15 Atom -0.008698 -0.001083 0.000140 16 Atom -0.005476 0.004513 -0.006144 17 Atom -0.005185 0.001232 -0.005326 18 Atom -0.002125 0.002896 -0.002549 19 Atom -0.006286 0.002573 -0.002631 20 Atom 1.172109 -0.850519 -0.335964 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0157 -2.113 -0.754 -0.705 -0.3758 0.7830 -0.4957 1 C(13) Bbb -0.0144 -1.934 -0.690 -0.645 -0.7021 0.1085 0.7038 Bcc 0.0302 4.047 1.444 1.350 0.6048 0.6125 0.5089 Baa -0.0037 -1.973 -0.704 -0.658 -0.6178 0.7437 0.2556 2 H(1) Bbb -0.0021 -1.123 -0.401 -0.375 0.5080 0.6256 -0.5921 Bcc 0.0058 3.097 1.105 1.033 0.6002 0.2359 0.7643 Baa -0.0055 -2.910 -1.038 -0.971 -0.6056 -0.1246 0.7860 3 H(1) Bbb -0.0050 -2.643 -0.943 -0.881 0.6946 -0.5646 0.4457 Bcc 0.0104 5.552 1.981 1.852 0.3883 0.8159 0.4285 Baa -0.0067 -3.600 -1.285 -1.201 -0.3089 0.9436 -0.1189 4 H(1) Bbb -0.0043 -2.307 -0.823 -0.769 -0.2186 0.0512 0.9745 Bcc 0.0111 5.907 2.108 1.970 0.9257 0.3270 0.1904 Baa -0.0149 -2.000 -0.714 -0.667 -0.1285 0.9913 -0.0298 5 C(13) Bbb -0.0097 -1.296 -0.463 -0.432 0.8588 0.0962 -0.5032 Bcc 0.0246 3.297 1.176 1.100 0.4959 0.0902 0.8637 Baa -0.0212 -2.840 -1.013 -0.947 0.0053 0.9989 -0.0458 6 C(13) Bbb 0.0028 0.375 0.134 0.125 0.1980 0.0439 0.9792 Bcc 0.0184 2.465 0.880 0.822 0.9802 -0.0142 -0.1975 Baa -0.0083 -4.447 -1.587 -1.483 -0.3217 0.9399 0.1144 7 H(1) Bbb -0.0014 -0.722 -0.258 -0.241 0.9029 0.3409 -0.2619 Bcc 0.0097 5.169 1.844 1.724 0.2852 -0.0190 0.9583 Baa -0.0085 -4.528 -1.616 -1.510 -0.5770 0.6262 -0.5244 8 H(1) Bbb -0.0024 -1.270 -0.453 -0.424 0.8042 0.3235 -0.4986 Bcc 0.0109 5.798 2.069 1.934 0.1426 0.7094 0.6902 Baa -0.2953 -39.624 -14.139 -13.217 -0.5120 0.8576 -0.0489 9 C(13) Bbb -0.2903 -38.951 -13.899 -12.993 0.7699 0.4834 0.4166 Bcc 0.5855 78.575 28.037 26.210 -0.3809 -0.1757 0.9078 Baa -0.1150 -61.375 -21.900 -20.472 -0.2745 0.9616 -0.0024 10 H(1) Bbb -0.0790 -42.143 -15.038 -14.058 0.5292 0.1532 0.8346 Bcc 0.1940 103.518 36.938 34.530 0.8029 0.2278 -0.5509 Baa -0.0364 -19.423 -6.931 -6.479 0.9027 -0.0278 0.4293 11 H(1) Bbb -0.0034 -1.792 -0.640 -0.598 -0.4231 0.1231 0.8977 Bcc 0.0398 21.215 7.570 7.077 0.0778 0.9920 -0.0994 Baa -0.0164 -2.202 -0.786 -0.735 0.3979 0.8745 0.2773 12 C(13) Bbb -0.0119 -1.598 -0.570 -0.533 0.4202 -0.4424 0.7923 Bcc 0.0283 3.800 1.356 1.268 0.8155 -0.1987 -0.5435 Baa -0.0069 -3.663 -1.307 -1.222 0.3920 0.8757 0.2820 13 H(1) Bbb -0.0020 -1.057 -0.377 -0.353 0.5029 -0.4607 0.7314 Bcc 0.0088 4.720 1.684 1.574 0.7703 -0.1449 -0.6210 Baa -0.0067 -3.551 -1.267 -1.184 -0.0643 0.9484 0.3104 14 H(1) Bbb -0.0053 -2.822 -1.007 -0.941 -0.2024 -0.3170 0.9266 Bcc 0.0119 6.372 2.274 2.126 0.9772 -0.0032 0.2124 Baa -0.0066 -3.538 -1.262 -1.180 0.5239 0.4101 0.7466 15 H(1) Bbb -0.0052 -2.758 -0.984 -0.920 -0.5439 -0.5135 0.6637 Bcc 0.0118 6.296 2.246 2.100 -0.6555 0.7538 0.0459 Baa -0.0070 -0.939 -0.335 -0.313 0.2337 0.8015 0.5504 16 C(13) Bbb -0.0038 -0.505 -0.180 -0.168 0.7713 0.1919 -0.6069 Bcc 0.0108 1.444 0.515 0.482 0.5921 -0.5663 0.5733 Baa -0.0064 -3.418 -1.220 -1.140 0.3750 0.5500 0.7463 17 H(1) Bbb -0.0032 -1.710 -0.610 -0.570 0.8198 0.1791 -0.5439 Bcc 0.0096 5.129 1.830 1.711 -0.4328 0.8158 -0.3837 Baa -0.0032 -1.685 -0.601 -0.562 0.0635 0.8445 0.5317 18 H(1) Bbb -0.0021 -1.111 -0.396 -0.371 0.7715 0.2964 -0.5630 Bcc 0.0052 2.796 0.998 0.932 0.6331 -0.4460 0.6327 Baa -0.0052 -2.779 -0.991 -0.927 0.1941 0.5899 0.7838 19 H(1) Bbb -0.0042 -2.245 -0.801 -0.749 0.6271 0.5398 -0.5616 Bcc 0.0094 5.024 1.793 1.676 0.7544 -0.6005 0.2651 Baa -1.2274 88.817 31.692 29.626 0.0834 0.4378 0.8952 20 O(17) Bbb -1.2256 88.684 31.645 29.582 -0.4299 0.8262 -0.3641 Bcc 2.4531 -177.501 -63.337 -59.208 0.8990 0.3544 -0.2571 --------------------------------------------------------------------------------- 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 ----1793.1882 -2.8889 -0.0012 -0.0003 0.0003 7.9745 Low frequencies --- 14.2403 106.3026 160.3703 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.6881199 3.1360208 3.6414200 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 -- -1793.1880 106.2965 160.3698 Red. masses -- 1.0804 2.5954 1.8854 Frc consts -- 2.0469 0.0173 0.0286 IR Inten -- 1026.9101 0.2912 1.5266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.13 -0.08 0.02 -0.04 0.02 0.01 2 1 0.01 0.01 0.00 0.12 -0.14 0.02 -0.15 0.11 0.06 3 1 0.00 0.00 0.00 0.26 -0.02 0.02 -0.06 -0.01 -0.11 4 1 -0.01 0.00 0.00 0.13 -0.18 0.03 0.04 0.01 0.11 5 6 0.00 0.00 0.00 0.01 0.04 -0.01 0.02 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.17 -0.06 -0.01 -0.03 -0.06 7 1 -0.02 -0.02 0.00 -0.04 0.31 0.01 -0.06 -0.10 -0.08 8 1 0.00 0.00 0.00 -0.01 0.19 -0.23 0.03 -0.03 0.01 9 6 -0.02 0.00 0.05 0.04 0.04 -0.02 -0.03 0.09 -0.11 10 1 0.88 0.27 -0.35 0.03 0.13 -0.03 -0.02 0.21 -0.10 11 1 0.04 -0.01 -0.12 0.21 0.03 -0.04 0.02 0.08 -0.30 12 6 0.01 0.00 -0.01 -0.08 -0.20 0.06 -0.06 0.02 0.14 13 1 0.02 -0.01 0.00 -0.03 -0.36 0.07 -0.06 -0.42 0.10 14 1 0.00 0.00 0.00 -0.01 -0.28 0.05 -0.04 0.28 -0.05 15 1 0.00 0.00 0.01 -0.29 -0.17 0.13 -0.14 0.13 0.58 16 6 0.00 0.00 0.00 -0.14 -0.03 0.02 0.06 0.01 0.06 17 1 0.00 0.00 0.00 -0.20 0.03 -0.03 0.09 -0.03 0.09 18 1 0.00 0.00 0.00 -0.20 -0.08 0.04 0.03 0.08 0.08 19 1 0.00 0.00 0.00 -0.11 -0.10 0.06 0.08 -0.01 0.09 20 8 -0.05 -0.02 0.00 0.04 0.09 -0.02 0.07 -0.08 -0.05 4 5 6 A A A Frequencies -- 200.4467 222.1870 262.6977 Red. masses -- 1.2099 1.0718 1.1002 Frc consts -- 0.0286 0.0312 0.0447 IR Inten -- 0.6261 0.0465 0.1867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.00 0.00 0.03 -0.02 0.01 0.01 2 1 -0.21 0.07 0.13 -0.37 0.25 0.17 -0.24 0.14 0.10 3 1 0.00 -0.01 -0.08 0.10 -0.04 -0.39 0.02 -0.01 -0.20 4 1 0.10 -0.03 0.22 0.24 -0.21 0.36 0.12 -0.08 0.21 5 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 6 6 -0.01 0.00 -0.05 0.02 0.01 0.01 0.02 0.02 0.00 7 1 -0.04 0.01 -0.04 0.04 0.03 0.02 0.05 0.08 0.02 8 1 -0.01 0.00 -0.07 0.02 0.02 -0.01 0.02 0.03 -0.06 9 6 -0.01 0.00 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.05 10 1 0.02 0.03 -0.06 -0.01 -0.04 0.03 0.00 -0.07 0.03 11 1 0.01 0.00 -0.08 0.00 -0.01 0.07 -0.01 -0.02 0.11 12 6 -0.01 0.01 0.07 0.01 -0.01 -0.02 0.03 0.01 0.00 13 1 0.31 0.42 0.26 -0.08 -0.08 -0.07 -0.05 -0.05 -0.04 14 1 -0.24 -0.27 0.47 0.08 0.04 -0.12 0.07 0.08 -0.08 15 1 -0.06 -0.08 -0.37 0.03 0.01 0.06 0.08 0.02 0.08 16 6 0.01 0.00 0.00 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 17 1 0.02 -0.01 -0.02 -0.07 0.00 0.26 0.07 0.00 -0.52 18 1 -0.01 0.00 0.00 0.28 0.09 -0.15 -0.44 -0.21 0.13 19 1 0.02 0.00 0.01 -0.22 -0.11 -0.26 0.30 0.17 0.29 20 8 0.03 -0.01 -0.03 -0.02 0.01 0.00 -0.02 -0.02 -0.01 7 8 9 A A A Frequencies -- 311.1536 325.8073 369.8019 Red. masses -- 2.4279 2.0363 2.2824 Frc consts -- 0.1385 0.1274 0.1839 IR Inten -- 0.7540 0.7431 0.9149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.13 -0.09 0.06 0.10 -0.10 0.12 -0.04 2 1 0.04 -0.26 0.11 -0.03 -0.15 0.08 -0.04 0.31 -0.06 3 1 -0.03 0.00 0.37 -0.21 0.06 0.38 -0.33 0.00 -0.11 4 1 -0.03 0.14 0.07 -0.12 0.33 0.02 -0.12 0.26 -0.09 5 6 0.01 -0.04 0.00 -0.01 0.02 -0.04 0.05 -0.02 0.05 6 6 0.00 0.13 -0.02 0.02 0.06 -0.08 0.06 0.01 0.09 7 1 -0.03 0.30 0.06 0.05 0.23 0.00 0.04 -0.12 0.03 8 1 0.10 0.17 -0.21 -0.06 0.07 -0.26 0.14 0.01 0.22 9 6 -0.05 0.09 0.08 0.06 -0.09 0.01 0.05 0.13 0.01 10 1 -0.05 -0.02 0.06 0.06 -0.17 -0.03 0.03 0.15 0.03 11 1 -0.02 0.09 0.18 0.03 -0.08 0.13 0.11 0.12 -0.07 12 6 -0.11 0.00 -0.03 0.14 0.02 0.06 -0.03 -0.04 -0.03 13 1 -0.20 -0.01 -0.08 0.12 -0.07 0.04 -0.03 -0.02 -0.04 14 1 0.01 -0.10 -0.08 0.08 0.22 -0.02 0.07 -0.23 0.00 15 1 -0.19 -0.01 -0.08 0.28 0.05 0.22 -0.21 -0.05 -0.15 16 6 0.15 0.01 -0.13 -0.12 -0.02 -0.01 -0.10 -0.12 -0.07 17 1 0.23 -0.06 -0.16 -0.23 0.05 0.15 -0.26 0.04 -0.17 18 1 0.28 -0.06 -0.19 -0.01 0.00 -0.05 -0.08 -0.35 -0.10 19 1 0.08 0.19 -0.23 -0.23 -0.18 -0.10 -0.17 -0.17 -0.14 20 8 -0.01 -0.14 0.00 0.02 -0.05 -0.07 0.10 -0.06 0.04 10 11 12 A A A Frequencies -- 433.8769 469.3438 536.7428 Red. masses -- 2.0385 2.9446 3.3610 Frc consts -- 0.2261 0.3822 0.5705 IR Inten -- 1.0736 3.7873 2.7383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.07 0.16 0.05 0.03 -0.12 -0.15 -0.01 2 1 -0.11 -0.24 0.11 0.17 -0.03 0.02 -0.11 -0.19 -0.01 3 1 0.06 0.05 0.24 0.40 0.17 0.02 -0.01 -0.09 -0.01 4 1 0.10 0.12 0.15 0.13 -0.17 0.03 -0.14 -0.25 -0.01 5 6 0.01 0.03 -0.13 -0.02 0.16 0.05 -0.14 -0.01 0.05 6 6 0.12 -0.06 0.04 -0.07 -0.04 0.06 -0.04 0.08 0.10 7 1 0.29 -0.33 -0.11 -0.01 -0.25 -0.05 -0.11 -0.07 0.03 8 1 0.16 -0.09 0.38 -0.22 -0.10 0.30 0.01 0.08 0.21 9 6 0.02 0.08 0.07 -0.03 -0.05 -0.03 0.19 0.14 -0.11 10 1 -0.09 0.06 0.03 0.03 -0.10 0.00 -0.15 0.18 -0.07 11 1 0.02 0.08 0.04 -0.07 -0.05 -0.01 0.36 0.12 -0.24 12 6 -0.04 -0.02 -0.03 -0.01 0.00 0.01 0.20 -0.05 -0.02 13 1 -0.13 0.01 -0.07 0.05 -0.01 0.04 0.30 -0.11 0.03 14 1 0.10 -0.18 -0.05 -0.07 0.06 0.04 0.19 -0.10 0.03 15 1 -0.16 -0.04 -0.14 0.04 0.01 0.05 0.07 -0.03 0.00 16 6 -0.04 0.04 0.07 -0.11 0.16 -0.09 -0.01 0.08 -0.02 17 1 -0.07 0.05 0.18 -0.21 0.27 -0.23 0.17 -0.07 -0.06 18 1 -0.16 0.24 0.13 -0.05 -0.10 -0.14 0.06 0.11 -0.05 19 1 0.03 -0.15 0.19 -0.19 0.22 -0.19 0.00 0.33 -0.06 20 8 -0.06 -0.02 -0.13 0.07 -0.20 -0.02 -0.11 -0.07 0.01 13 14 15 A A A Frequencies -- 615.7997 776.1240 788.8143 Red. masses -- 4.9461 1.1109 3.6157 Frc consts -- 1.1051 0.3943 1.3255 IR Inten -- 20.5946 6.3007 4.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.18 -0.05 0.00 0.00 0.00 -0.10 -0.12 -0.02 2 1 -0.09 -0.13 -0.08 -0.01 -0.01 0.00 -0.09 -0.11 -0.02 3 1 -0.12 -0.17 -0.12 -0.01 0.00 0.01 -0.14 -0.15 -0.04 4 1 -0.25 -0.31 -0.12 0.01 0.01 0.01 -0.12 -0.13 -0.04 5 6 -0.13 -0.02 -0.01 0.00 0.01 0.01 0.03 -0.02 0.01 6 6 -0.06 0.02 0.08 -0.02 0.04 -0.02 0.22 -0.08 -0.16 7 1 0.10 -0.06 0.03 -0.08 -0.24 -0.14 0.30 0.07 -0.10 8 1 -0.07 0.00 0.19 0.04 0.01 0.25 0.31 -0.05 -0.29 9 6 -0.04 -0.03 0.18 0.01 0.03 -0.04 0.00 0.00 -0.05 10 1 0.28 -0.05 0.05 0.19 -0.46 -0.09 0.09 -0.16 -0.03 11 1 -0.07 -0.02 0.31 -0.21 0.07 0.56 -0.21 0.01 0.07 12 6 -0.03 0.01 0.03 0.02 0.01 -0.03 -0.05 0.03 -0.01 13 1 -0.15 0.07 -0.01 0.26 -0.24 0.08 0.01 -0.10 0.00 14 1 0.04 -0.01 -0.02 -0.08 -0.05 0.10 -0.03 -0.08 0.03 15 1 0.03 -0.01 -0.01 -0.22 0.05 0.13 -0.24 0.05 0.01 16 6 -0.03 0.10 -0.02 0.02 -0.04 0.01 -0.10 0.22 -0.03 17 1 0.15 -0.07 0.00 0.03 -0.04 -0.01 -0.19 0.31 -0.04 18 1 0.06 0.19 -0.05 0.04 -0.06 0.00 -0.14 0.20 -0.02 19 1 -0.04 0.31 -0.07 0.01 -0.01 -0.01 -0.11 0.16 -0.03 20 8 0.35 0.10 -0.17 -0.01 0.02 0.00 0.02 -0.02 0.22 16 17 18 A A A Frequencies -- 897.1204 913.9260 924.8793 Red. masses -- 1.8356 1.6799 2.4085 Frc consts -- 0.8704 0.8267 1.2139 IR Inten -- 4.2769 0.6915 14.2975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.07 0.03 -0.02 -0.03 0.00 -0.02 0.09 2 1 -0.28 -0.29 0.02 -0.11 -0.03 0.03 0.28 0.33 -0.02 3 1 -0.02 0.01 0.13 -0.12 -0.08 0.05 -0.10 -0.11 -0.15 4 1 0.13 0.13 0.11 0.13 0.21 0.06 -0.20 -0.14 -0.14 5 6 0.00 0.04 -0.08 0.05 -0.05 -0.04 0.00 0.00 0.14 6 6 0.04 0.14 0.08 -0.03 -0.04 0.19 0.16 0.03 0.07 7 1 0.23 -0.10 -0.05 -0.18 0.34 0.39 0.35 0.16 0.12 8 1 -0.01 0.09 0.34 -0.02 0.02 -0.26 0.13 0.04 -0.04 9 6 -0.01 -0.08 -0.06 0.01 -0.01 -0.03 0.03 -0.07 -0.07 10 1 0.04 0.02 -0.01 0.08 -0.09 0.03 0.02 -0.09 -0.04 11 1 0.25 -0.09 -0.08 -0.21 0.00 -0.05 0.03 -0.08 -0.05 12 6 -0.09 -0.03 -0.04 0.00 0.03 -0.06 -0.11 0.02 -0.05 13 1 0.08 0.14 0.06 0.29 -0.20 0.07 0.13 -0.01 0.06 14 1 -0.41 0.35 0.02 -0.15 -0.02 0.11 -0.36 0.21 0.06 15 1 0.30 -0.03 0.10 -0.23 0.08 0.11 -0.03 0.05 0.09 16 6 0.02 -0.03 0.00 -0.01 0.06 -0.06 -0.02 0.00 0.06 17 1 0.01 -0.02 0.00 -0.07 0.07 0.10 0.07 -0.06 -0.09 18 1 0.00 -0.03 0.00 -0.18 0.29 0.03 0.15 -0.18 -0.03 19 1 0.03 -0.08 0.01 0.09 -0.17 0.09 -0.10 0.27 -0.08 20 8 0.03 -0.01 0.09 0.01 0.00 -0.02 -0.07 0.01 -0.16 19 20 21 A A A Frequencies -- 942.0933 977.8522 1014.9378 Red. masses -- 1.4107 1.6287 1.3024 Frc consts -- 0.7377 0.9176 0.7904 IR Inten -- 0.1386 10.5935 0.8585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.04 -0.02 -0.09 0.01 0.05 -0.05 -0.08 2 1 -0.13 -0.34 -0.03 0.00 0.07 0.00 -0.29 -0.12 0.05 3 1 0.31 0.22 0.07 -0.24 -0.21 -0.06 -0.27 -0.16 0.13 4 1 -0.08 -0.32 0.05 -0.04 0.03 -0.04 0.27 0.41 0.12 5 6 0.00 0.09 0.01 0.14 -0.01 0.05 0.04 0.00 0.02 6 6 0.02 -0.03 0.03 -0.05 0.02 -0.01 -0.01 0.00 0.00 7 1 0.10 0.16 0.11 -0.39 -0.14 -0.04 0.02 0.00 0.00 8 1 -0.09 -0.03 -0.15 0.08 0.03 0.10 -0.18 -0.04 0.00 9 6 0.01 0.00 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 10 1 0.01 0.00 0.01 -0.01 -0.04 -0.02 -0.01 0.01 0.00 11 1 -0.15 0.00 -0.11 0.20 0.01 0.16 -0.13 -0.02 -0.09 12 6 0.01 0.03 -0.01 -0.03 -0.03 0.03 0.01 0.03 0.02 13 1 0.05 -0.09 0.00 -0.15 0.16 -0.02 -0.07 -0.04 -0.03 14 1 0.05 -0.09 0.03 -0.04 0.13 -0.07 0.14 -0.11 -0.01 15 1 -0.18 0.04 0.00 0.24 -0.06 -0.03 -0.13 0.02 -0.05 16 6 0.10 -0.03 0.05 0.06 0.09 -0.01 -0.03 0.02 0.10 17 1 -0.22 0.28 -0.09 -0.33 0.45 -0.03 0.04 0.01 -0.18 18 1 0.06 -0.43 0.03 -0.10 -0.14 0.04 0.23 -0.31 -0.04 19 1 -0.04 -0.25 -0.06 -0.01 -0.30 -0.01 -0.19 0.38 -0.15 20 8 0.00 0.01 -0.02 -0.04 0.01 -0.06 -0.01 0.02 -0.02 22 23 24 A A A Frequencies -- 1063.6623 1085.8016 1141.7646 Red. masses -- 1.5126 1.7240 2.0699 Frc consts -- 1.0083 1.1976 1.5898 IR Inten -- 6.1399 5.6372 1.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 0.01 0.04 -0.02 0.01 -0.02 0.01 2 1 0.14 0.25 0.00 -0.01 -0.06 0.00 0.02 0.05 0.00 3 1 -0.25 -0.23 -0.14 0.11 0.10 0.04 -0.06 -0.06 -0.04 4 1 -0.12 0.02 -0.12 0.06 0.02 0.04 -0.02 0.01 -0.03 5 6 0.03 0.04 -0.03 -0.01 -0.07 -0.02 0.01 0.03 -0.04 6 6 -0.03 0.08 -0.02 0.00 -0.05 -0.02 -0.07 -0.07 -0.09 7 1 0.40 -0.03 -0.12 -0.11 0.00 0.01 -0.04 -0.06 -0.09 8 1 -0.26 0.01 0.21 0.40 0.04 -0.10 -0.35 -0.13 -0.10 9 6 -0.11 -0.02 0.04 -0.11 0.08 0.08 0.17 -0.02 0.15 10 1 -0.14 0.23 0.12 -0.13 0.27 0.11 -0.12 0.18 0.11 11 1 -0.28 -0.03 -0.25 0.00 0.08 0.10 0.54 -0.03 0.08 12 6 0.09 0.00 -0.04 0.06 -0.10 -0.10 -0.08 0.08 -0.10 13 1 0.25 -0.19 0.03 0.44 -0.06 0.10 0.25 -0.13 0.06 14 1 0.04 -0.13 0.08 -0.29 0.16 0.08 -0.32 0.08 0.14 15 1 -0.10 0.03 0.06 0.31 -0.05 0.20 -0.31 0.16 0.17 16 6 0.05 0.00 -0.02 -0.01 0.04 0.06 0.00 0.00 0.01 17 1 -0.08 0.11 0.01 -0.05 0.11 -0.12 0.02 -0.02 -0.02 18 1 -0.04 -0.03 0.02 0.10 -0.19 -0.01 0.03 -0.04 -0.01 19 1 0.06 -0.18 0.03 -0.14 0.17 -0.11 -0.02 0.00 -0.01 20 8 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 25 26 27 A A A Frequencies -- 1207.5743 1222.8558 1237.6505 Red. masses -- 1.8737 2.3041 1.4902 Frc consts -- 1.6098 2.0300 1.3449 IR Inten -- 15.6222 17.6471 1.3109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 -0.02 -0.04 -0.06 -0.05 0.00 0.03 2 1 -0.11 -0.23 -0.02 -0.24 -0.17 0.02 0.06 -0.07 -0.02 3 1 0.14 0.15 0.12 -0.13 -0.06 0.12 0.04 0.01 -0.10 4 1 0.07 -0.10 0.11 0.06 -0.01 0.05 -0.14 -0.20 -0.05 5 6 0.08 -0.06 0.15 0.09 0.17 0.17 0.14 0.05 -0.07 6 6 0.05 0.08 -0.04 0.02 -0.08 -0.05 0.04 0.03 0.01 7 1 -0.32 -0.20 -0.13 0.19 0.13 0.03 -0.50 -0.08 0.02 8 1 0.17 0.07 0.19 -0.39 -0.14 -0.14 -0.08 0.00 0.08 9 6 -0.03 -0.14 0.02 -0.02 0.12 0.01 -0.03 0.02 0.06 10 1 -0.15 0.52 0.09 0.00 0.07 0.04 0.01 -0.45 0.08 11 1 -0.05 -0.13 0.05 -0.18 0.14 0.18 -0.06 -0.02 -0.51 12 6 0.03 0.07 -0.02 0.00 -0.09 -0.02 0.01 -0.01 -0.02 13 1 0.05 -0.18 -0.03 0.11 0.12 0.05 0.05 0.00 0.01 14 1 0.03 -0.13 0.10 -0.12 0.15 -0.05 -0.04 0.00 0.03 15 1 -0.25 0.08 0.00 0.30 -0.09 0.06 0.02 0.00 0.06 16 6 -0.03 0.00 -0.05 -0.04 -0.07 -0.07 -0.06 -0.02 0.02 17 1 0.02 -0.06 0.10 0.14 -0.26 0.18 0.12 -0.16 -0.06 18 1 -0.08 0.24 0.00 -0.03 0.26 -0.03 0.12 0.06 -0.05 19 1 0.07 0.05 0.07 0.18 0.01 0.16 -0.03 0.23 0.00 20 8 -0.01 0.00 -0.04 -0.01 -0.01 -0.03 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1256.1877 1293.4504 1322.6819 Red. masses -- 1.4426 2.0258 1.6602 Frc consts -- 1.3412 1.9969 1.7113 IR Inten -- 6.9846 28.4409 13.4902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.05 0.06 -0.06 0.00 -0.03 -0.01 0.00 2 1 0.10 0.03 -0.01 -0.16 0.12 0.08 0.00 -0.09 -0.01 3 1 0.00 -0.03 -0.13 -0.23 -0.19 -0.01 -0.03 -0.03 -0.06 4 1 -0.14 -0.13 -0.08 -0.03 0.17 -0.13 -0.06 -0.08 -0.02 5 6 0.07 0.04 -0.12 -0.14 0.22 -0.01 0.13 0.07 -0.02 6 6 0.03 -0.01 0.05 0.09 -0.03 0.00 -0.14 -0.05 0.02 7 1 -0.21 0.03 0.09 -0.56 -0.05 0.05 0.42 0.15 0.06 8 1 -0.24 -0.04 -0.05 0.49 0.07 -0.11 0.57 0.10 0.01 9 6 0.02 -0.02 -0.08 -0.05 -0.05 0.01 -0.06 -0.02 -0.04 10 1 -0.06 0.57 -0.01 -0.07 0.09 0.01 0.03 -0.04 0.03 11 1 -0.21 0.03 0.55 0.11 -0.06 0.01 0.46 -0.03 0.13 12 6 0.00 -0.01 0.02 0.01 0.02 -0.01 0.02 0.05 0.02 13 1 -0.07 0.03 -0.01 0.01 -0.08 -0.02 0.02 -0.13 0.00 14 1 0.02 0.03 -0.04 0.02 -0.08 0.05 0.15 -0.14 0.01 15 1 0.04 -0.03 -0.06 -0.05 0.03 0.01 -0.04 0.03 -0.07 16 6 -0.03 -0.02 0.04 0.03 -0.03 -0.01 -0.05 -0.01 0.01 17 1 0.07 -0.07 -0.11 0.10 -0.12 0.07 0.12 -0.15 -0.03 18 1 0.14 -0.02 -0.03 0.02 -0.15 0.00 0.14 0.00 -0.07 19 1 -0.06 0.15 -0.03 0.06 -0.20 0.06 0.02 0.07 0.07 20 8 0.00 -0.01 0.03 0.02 -0.02 0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1387.8528 1404.7548 1416.7409 Red. masses -- 1.3947 1.3153 1.3489 Frc consts -- 1.5828 1.5292 1.5951 IR Inten -- 12.1764 16.0536 7.2213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.08 -0.10 -0.02 -0.02 -0.02 -0.01 2 1 0.00 -0.02 0.00 0.23 0.42 -0.12 0.05 0.08 -0.03 3 1 -0.03 0.00 0.02 0.39 0.17 0.14 0.06 0.03 0.04 4 1 0.00 -0.06 0.01 0.16 0.37 0.18 0.04 0.05 0.05 5 6 -0.02 -0.04 0.01 0.01 0.05 -0.01 0.00 0.00 0.00 6 6 0.10 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.01 0.01 7 1 -0.10 0.08 0.08 -0.03 0.01 0.01 0.01 0.04 0.04 8 1 -0.47 -0.12 0.03 0.07 0.01 -0.01 -0.13 -0.04 -0.01 9 6 -0.14 0.02 -0.03 0.00 0.00 0.00 -0.08 0.02 -0.02 10 1 0.01 -0.11 -0.01 -0.01 0.00 0.01 0.00 -0.06 0.00 11 1 0.63 0.00 0.15 0.02 -0.01 0.00 0.31 0.01 0.10 12 6 -0.01 0.05 0.01 -0.02 0.01 0.00 0.14 -0.04 -0.01 13 1 0.19 -0.27 0.07 0.08 -0.06 0.04 -0.45 0.22 -0.25 14 1 0.22 -0.21 -0.03 0.07 -0.06 -0.04 -0.35 0.22 0.27 15 1 0.20 0.00 -0.11 0.09 -0.01 -0.03 -0.49 0.05 0.13 16 6 0.01 0.01 0.00 0.03 -0.08 0.01 0.01 -0.01 0.00 17 1 -0.01 0.03 0.01 -0.22 0.18 -0.09 -0.02 0.02 -0.01 18 1 -0.08 0.00 0.03 -0.07 0.32 0.08 -0.03 0.04 0.02 19 1 -0.04 -0.02 -0.05 -0.05 0.28 -0.13 -0.02 0.03 -0.03 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1420.4381 1479.4349 1487.6713 Red. masses -- 1.2468 1.0529 1.0460 Frc consts -- 1.4821 1.3577 1.3639 IR Inten -- 10.2620 0.3800 4.6698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.02 -0.03 0.01 0.02 0.00 0.00 0.00 2 1 0.22 0.26 -0.11 0.35 -0.34 -0.13 0.02 -0.01 -0.01 3 1 0.26 0.13 0.10 -0.06 -0.09 -0.39 -0.01 0.00 0.00 4 1 0.15 0.22 0.18 0.17 0.18 0.22 0.01 -0.01 0.02 5 6 0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 0.01 7 1 -0.02 -0.05 -0.02 -0.04 0.16 0.07 0.00 -0.07 -0.02 8 1 -0.09 -0.01 -0.04 0.04 -0.03 0.17 -0.01 0.01 -0.07 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.01 10 1 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 0.01 -0.01 11 1 -0.02 0.00 0.01 -0.03 0.00 0.01 0.10 -0.03 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 13 1 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.29 0.58 0.18 14 1 0.01 0.00 -0.01 0.00 -0.03 0.02 0.36 -0.02 -0.34 15 1 0.02 0.00 -0.01 0.02 0.01 0.04 -0.32 0.09 0.39 16 6 -0.06 0.10 -0.02 0.03 0.01 -0.02 0.00 0.00 0.00 17 1 0.31 -0.26 0.11 0.04 -0.09 0.37 0.02 -0.01 -0.03 18 1 0.19 -0.43 -0.16 -0.34 -0.24 0.12 -0.03 0.02 0.02 19 1 0.12 -0.37 0.25 -0.07 0.18 -0.15 -0.04 -0.02 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1490.8308 1494.8515 1498.4768 Red. masses -- 1.0622 1.0555 1.0603 Frc consts -- 1.3909 1.3896 1.4027 IR Inten -- 2.1367 6.9092 4.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.00 2 1 -0.12 -0.16 0.06 0.18 -0.05 -0.08 -0.33 0.24 0.13 3 1 0.20 0.03 -0.31 -0.15 -0.06 0.03 0.20 0.11 0.18 4 1 -0.13 0.29 -0.20 0.13 -0.11 0.18 -0.21 0.02 -0.28 5 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.03 -0.02 -0.01 6 6 0.00 0.02 0.04 0.00 0.01 0.02 -0.01 -0.01 -0.03 7 1 0.06 -0.33 -0.14 0.02 -0.21 -0.09 -0.04 0.25 0.11 8 1 -0.06 0.05 -0.36 0.02 0.04 -0.23 0.02 -0.05 0.29 9 6 -0.02 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 10 1 0.00 -0.02 0.01 0.01 -0.01 0.05 0.00 0.01 0.02 11 1 0.08 0.00 0.00 0.02 0.00 -0.03 -0.01 0.00 0.00 12 6 0.01 0.00 0.01 0.02 -0.02 0.04 0.01 -0.01 0.02 13 1 0.05 -0.05 0.02 0.18 -0.17 0.09 0.11 -0.02 0.06 14 1 0.00 0.11 -0.06 -0.01 0.46 -0.25 0.02 0.24 -0.17 15 1 -0.07 -0.02 -0.12 -0.25 -0.11 -0.48 -0.17 -0.05 -0.21 16 6 -0.01 -0.02 -0.03 0.01 0.00 0.01 0.01 0.02 -0.02 17 1 -0.22 0.13 0.28 0.11 -0.07 -0.13 0.06 -0.09 0.30 18 1 0.12 -0.13 -0.08 -0.11 0.08 0.06 -0.26 -0.23 0.08 19 1 0.25 0.26 0.22 -0.14 -0.11 -0.14 -0.06 0.15 -0.10 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1502.8721 1513.9978 1788.0079 Red. masses -- 1.0770 1.0544 1.0495 Frc consts -- 1.4332 1.4240 1.9768 IR Inten -- 4.6717 8.1100 40.1230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 -0.03 0.00 0.00 0.00 2 1 0.11 -0.13 -0.04 0.14 0.21 -0.07 0.00 0.00 0.00 3 1 -0.03 -0.04 -0.15 -0.29 -0.05 0.39 0.00 0.00 0.00 4 1 0.07 0.08 0.07 0.14 -0.41 0.22 0.00 0.00 0.00 5 6 -0.04 -0.01 0.01 -0.01 0.00 -0.04 -0.02 -0.01 0.00 6 6 0.01 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 -0.02 7 1 -0.10 0.36 0.15 -0.01 -0.05 -0.01 -0.02 -0.01 -0.03 8 1 0.02 -0.07 0.41 0.02 0.02 -0.06 0.00 -0.01 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.05 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.38 0.03 0.92 11 1 0.02 -0.01 -0.01 0.01 0.00 0.01 0.01 0.01 -0.01 12 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.11 0.01 0.06 0.00 0.01 0.00 -0.03 0.02 -0.01 14 1 0.03 0.21 -0.16 0.01 -0.01 0.00 0.01 -0.02 0.00 15 1 -0.17 -0.03 -0.16 -0.01 0.01 0.02 0.01 0.00 0.01 16 6 -0.03 -0.02 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 17 1 -0.19 0.18 -0.14 -0.22 0.12 0.37 -0.01 0.01 0.00 18 1 0.41 0.11 -0.17 0.05 -0.22 -0.06 0.01 0.00 0.00 19 1 0.25 -0.02 0.29 0.23 0.33 0.17 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 3026.0121 3044.5802 3048.0913 Red. masses -- 1.0428 1.0352 1.0381 Frc consts -- 5.6259 5.6538 5.6823 IR Inten -- 17.5803 22.1977 18.7364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.03 -0.03 -0.01 2 1 0.00 0.00 0.00 0.12 -0.01 0.34 0.17 -0.01 0.48 3 1 0.00 0.00 0.00 -0.13 0.25 -0.05 -0.19 0.37 -0.08 4 1 0.00 0.00 0.00 0.23 -0.04 -0.19 0.34 -0.06 -0.28 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 0.01 0.02 7 1 0.00 0.01 -0.02 0.00 -0.02 0.04 -0.02 0.11 -0.21 8 1 0.01 -0.03 0.00 -0.01 0.05 0.00 0.05 -0.25 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 12 6 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.35 -0.07 0.75 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.22 -0.16 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.39 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 0.02 -0.01 17 1 0.00 0.00 0.00 0.31 0.32 0.06 -0.19 -0.20 -0.04 18 1 0.00 0.00 0.00 -0.21 0.03 -0.50 0.12 -0.02 0.29 19 1 0.00 0.00 0.00 -0.32 0.04 0.29 0.19 -0.03 -0.18 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3055.0684 3094.2620 3097.8586 Red. masses -- 1.0563 1.0921 1.0972 Frc consts -- 5.8089 6.1608 6.2039 IR Inten -- 27.0921 16.0002 0.7383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 -0.06 0.12 -0.02 -0.01 0.01 0.00 -0.01 0.03 -0.01 4 1 0.12 -0.02 -0.10 -0.01 0.00 0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 -0.05 -0.01 0.04 -0.02 -0.01 0.05 -0.03 7 1 0.06 -0.28 0.56 0.03 -0.15 0.32 0.05 -0.21 0.45 8 1 -0.13 0.67 0.08 0.06 -0.30 -0.04 0.09 -0.44 -0.06 9 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.02 0.47 -0.03 0.01 0.32 -0.02 12 6 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 -0.02 0.05 13 1 -0.01 0.00 0.03 -0.16 -0.02 0.34 0.16 0.02 -0.32 14 1 -0.01 -0.01 -0.01 0.19 0.14 0.19 -0.23 -0.17 -0.24 15 1 0.00 0.01 0.00 -0.05 -0.55 0.11 0.04 0.40 -0.08 16 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.10 -0.11 -0.02 -0.02 -0.03 0.00 -0.02 -0.03 0.00 18 1 0.06 -0.01 0.14 -0.02 0.00 -0.04 -0.02 0.00 -0.05 19 1 0.10 -0.01 -0.09 0.00 0.00 0.00 0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3111.7666 3120.1933 3124.5075 Red. masses -- 1.0939 1.1017 1.1016 Frc consts -- 6.2409 6.3192 6.3365 IR Inten -- 26.6135 7.0234 26.2968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.06 0.01 0.00 -0.07 2 1 0.00 0.00 0.01 -0.16 0.01 -0.43 0.19 -0.01 0.49 3 1 0.03 -0.05 0.01 -0.07 0.14 -0.02 0.05 -0.10 0.01 4 1 0.03 0.00 -0.02 0.32 -0.05 -0.25 -0.38 0.06 0.30 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.16 -0.35 0.00 -0.01 0.03 0.00 -0.01 0.01 8 1 -0.07 0.35 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.73 -0.04 0.00 0.07 0.00 0.00 0.07 0.00 12 6 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.06 0.01 -0.11 0.00 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.22 -0.16 -0.24 -0.03 -0.02 -0.03 -0.06 -0.04 -0.06 15 1 -0.01 -0.10 0.03 0.00 -0.03 0.01 -0.01 -0.06 0.02 16 6 0.01 0.01 0.00 -0.02 -0.02 -0.06 -0.04 -0.03 -0.04 17 1 -0.07 -0.08 -0.01 0.27 0.29 0.04 0.34 0.38 0.06 18 1 -0.02 0.01 -0.06 0.22 -0.05 0.53 0.16 -0.04 0.40 19 1 -0.06 0.01 0.06 -0.24 0.03 0.20 0.00 -0.01 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3130.0746 3133.5240 3135.3114 Red. masses -- 1.1025 1.1009 1.1028 Frc consts -- 6.3644 6.3691 6.3872 IR Inten -- 21.7803 36.1506 31.5650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.07 -0.06 0.00 2 1 0.08 0.00 0.21 0.00 0.00 -0.02 -0.06 -0.01 -0.19 3 1 0.09 -0.17 0.03 -0.05 0.10 -0.02 -0.34 0.70 -0.14 4 1 -0.06 0.01 0.04 -0.07 0.01 0.06 -0.39 0.05 0.33 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 0.01 -0.01 0.00 -0.01 0.00 7 1 0.00 -0.01 0.03 0.01 -0.03 0.07 0.00 0.02 -0.05 8 1 0.01 -0.03 0.00 0.01 -0.09 -0.01 -0.01 0.06 0.01 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.36 0.02 0.00 0.08 0.00 12 6 -0.01 -0.02 -0.01 0.04 0.07 0.03 -0.01 -0.01 -0.01 13 1 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 14 1 0.12 0.08 0.13 -0.41 -0.28 -0.45 0.08 0.05 0.08 15 1 0.01 0.15 -0.04 -0.04 -0.53 0.13 0.01 0.10 -0.03 16 6 0.06 0.02 -0.05 0.02 0.01 -0.01 0.01 0.00 -0.01 17 1 -0.30 -0.34 -0.07 -0.13 -0.14 -0.03 -0.06 -0.07 -0.01 18 1 0.10 -0.01 0.20 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.55 0.09 0.50 -0.14 0.02 0.13 -0.08 0.02 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.079271120.192641168.59274 X 0.99994 -0.00482 0.00951 Y 0.00429 0.99851 0.05431 Z -0.00976 -0.05427 0.99848 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21813 0.07732 0.07412 Rotational constants (GHZ): 4.54504 1.61110 1.54437 1 imaginary frequencies ignored. Zero-point vibrational energy 461095.1 (Joules/Mol) 110.20437 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.94 230.74 288.40 319.68 377.96 (Kelvin) 447.68 468.76 532.06 624.25 675.28 772.25 886.00 1116.67 1134.93 1290.75 1314.93 1330.69 1355.46 1406.91 1460.27 1530.37 1562.22 1642.74 1737.43 1759.41 1780.70 1807.37 1860.98 1903.04 1996.81 2021.13 2038.37 2043.69 2128.57 2140.42 2144.97 2150.76 2155.97 2162.30 2178.30 2572.54 4353.75 4380.47 4385.52 4395.56 4451.95 4457.12 4477.13 4489.26 4495.46 4503.47 4508.44 4511.01 Zero-point correction= 0.175622 (Hartree/Particle) Thermal correction to Energy= 0.184035 Thermal correction to Enthalpy= 0.184979 Thermal correction to Gibbs Free Energy= 0.142947 Sum of electronic and zero-point Energies= -311.446402 Sum of electronic and thermal Energies= -311.437989 Sum of electronic and thermal Enthalpies= -311.437045 Sum of electronic and thermal Free Energies= -311.479077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.484 31.754 88.464 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.743 Vibrational 113.706 25.793 19.593 Vibration 1 0.605 1.944 3.335 Vibration 2 0.622 1.891 2.545 Vibration 3 0.638 1.839 2.129 Vibration 4 0.648 1.807 1.941 Vibration 5 0.670 1.741 1.644 Vibration 6 0.700 1.652 1.356 Vibration 7 0.710 1.624 1.281 Vibration 8 0.742 1.534 1.081 Vibration 9 0.795 1.396 0.846 Vibration 10 0.826 1.318 0.739 Vibration 11 0.892 1.169 0.572 Vibration 12 0.975 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.177528D-65 -65.750732 -151.396656 Total V=0 0.107038D+16 15.029537 34.606787 Vib (Bot) 0.860824D-79 -79.065085 -182.054087 Vib (Bot) 1 0.192829D+01 0.285172 0.656633 Vib (Bot) 2 0.126048D+01 0.100535 0.231491 Vib (Bot) 3 0.994585D+00 -0.002358 -0.005430 Vib (Bot) 4 0.889438D+00 -0.050884 -0.117165 Vib (Bot) 5 0.738389D+00 -0.131715 -0.303285 Vib (Bot) 6 0.607308D+00 -0.216591 -0.498719 Vib (Bot) 7 0.574959D+00 -0.240363 -0.553457 Vib (Bot) 8 0.492382D+00 -0.307698 -0.708501 Vib (Bot) 9 0.400368D+00 -0.397540 -0.915371 Vib (Bot) 10 0.359582D+00 -0.444202 -1.022814 Vib (Bot) 11 0.296087D+00 -0.528581 -1.217102 Vib (Bot) 12 0.238533D+00 -0.622452 -1.433248 Vib (V=0) 0.519019D+02 1.715184 3.949356 Vib (V=0) 1 0.249206D+01 0.396558 0.913109 Vib (V=0) 2 0.185603D+01 0.268584 0.618437 Vib (V=0) 3 0.161319D+01 0.207686 0.478215 Vib (V=0) 4 0.152034D+01 0.181942 0.418936 Vib (V=0) 5 0.139175D+01 0.143561 0.330562 Vib (V=0) 6 0.128665D+01 0.109462 0.252045 Vib (V=0) 7 0.126196D+01 0.101044 0.232663 Vib (V=0) 8 0.120174D+01 0.079811 0.183771 Vib (V=0) 9 0.114054D+01 0.057111 0.131504 Vib (V=0) 10 0.111587D+01 0.047615 0.109637 Vib (V=0) 11 0.108109D+01 0.033863 0.077971 Vib (V=0) 12 0.105398D+01 0.022834 0.052577 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.258085D+06 5.411763 12.461045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000371 0.000000477 0.000002712 2 1 -0.000000762 0.000002081 0.000000184 3 1 -0.000000705 0.000000199 -0.000001093 4 1 -0.000000099 0.000000155 0.000000786 5 6 0.000000758 -0.000001902 -0.000001393 6 6 -0.000001877 0.000004581 -0.000000863 7 1 -0.000000158 -0.000001096 -0.000000714 8 1 -0.000001315 -0.000000021 -0.000001224 9 6 -0.000003981 -0.000002700 0.000002795 10 1 0.000002966 -0.000000204 0.000003212 11 1 0.000000992 -0.000000113 -0.000000849 12 6 0.000000956 0.000000803 -0.000000979 13 1 0.000000522 -0.000000477 -0.000001036 14 1 0.000000009 -0.000001846 -0.000000641 15 1 -0.000000370 -0.000001667 -0.000002062 16 6 0.000001148 -0.000000025 0.000000806 17 1 0.000001722 0.000000420 0.000001786 18 1 0.000000345 0.000001381 0.000001098 19 1 0.000000550 0.000000618 0.000001496 20 8 -0.000000332 -0.000000664 -0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004581 RMS 0.000001578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004039 RMS 0.000001140 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 --- -0.39823 0.00186 0.00230 0.00327 0.00370 Eigenvalues --- 0.01140 0.02520 0.03648 0.03928 0.04060 Eigenvalues --- 0.04373 0.04443 0.04475 0.04481 0.04530 Eigenvalues --- 0.04608 0.05082 0.06053 0.07782 0.08681 Eigenvalues --- 0.08820 0.10461 0.12127 0.12152 0.12448 Eigenvalues --- 0.12764 0.13008 0.14192 0.14552 0.14681 Eigenvalues --- 0.14978 0.15114 0.17305 0.20374 0.21996 Eigenvalues --- 0.24936 0.27662 0.28386 0.31284 0.31932 Eigenvalues --- 0.33137 0.33367 0.33792 0.33892 0.33984 Eigenvalues --- 0.34026 0.34103 0.34221 0.34347 0.34600 Eigenvalues --- 0.34704 0.34772 0.38881 0.49247 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A13 1 -0.70823 0.36922 0.27729 0.14521 -0.14311 A17 A23 A21 A11 D39 1 -0.13338 -0.13105 -0.12895 0.10963 -0.10477 Angle between quadratic step and forces= 76.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010464 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06216 0.00000 0.00000 0.00000 0.00000 2.06216 R2 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R3 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R4 2.87592 0.00000 0.00000 0.00000 0.00000 2.87592 R5 2.90619 0.00000 0.00000 -0.00001 -0.00001 2.90618 R6 2.88705 0.00000 0.00000 0.00000 0.00000 2.88705 R7 2.69221 0.00000 0.00000 -0.00001 -0.00001 2.69220 R8 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R9 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R10 2.87844 0.00000 0.00000 0.00000 0.00000 2.87844 R11 2.37393 0.00000 0.00000 0.00002 0.00002 2.37396 R12 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R13 2.83719 0.00000 0.00000 0.00000 0.00000 2.83720 R14 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R15 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R16 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R17 2.06037 0.00000 0.00000 0.00000 0.00000 2.06037 R18 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R19 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 A1 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A2 1.88917 0.00000 0.00000 0.00000 0.00000 1.88918 A3 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A4 1.89447 0.00000 0.00000 0.00000 0.00000 1.89446 A5 1.92534 0.00000 0.00000 0.00001 0.00001 1.92535 A6 1.93067 0.00000 0.00000 -0.00001 -0.00001 1.93066 A7 1.97400 0.00000 0.00000 0.00003 0.00003 1.97403 A8 1.93365 0.00000 0.00000 0.00001 0.00001 1.93365 A9 1.88091 0.00000 0.00000 -0.00002 -0.00002 1.88089 A10 1.94768 0.00000 0.00000 -0.00001 -0.00001 1.94767 A11 1.80027 0.00000 0.00000 -0.00001 -0.00001 1.80026 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.97879 0.00000 0.00000 0.00002 0.00002 1.97881 A14 1.90920 0.00000 0.00000 -0.00001 -0.00001 1.90919 A15 1.79844 0.00000 0.00000 -0.00002 -0.00002 1.79843 A16 1.88380 0.00000 0.00000 -0.00001 -0.00001 1.88379 A17 1.98532 0.00000 0.00000 0.00002 0.00002 1.98534 A18 1.90615 0.00000 0.00000 0.00000 0.00000 1.90615 A19 1.63491 0.00000 0.00000 0.00001 0.00001 1.63492 A20 1.98662 0.00000 0.00000 -0.00001 -0.00001 1.98661 A21 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A22 1.80017 0.00000 0.00000 0.00000 0.00000 1.80017 A23 1.94071 0.00000 0.00000 0.00000 0.00000 1.94072 A24 1.98323 0.00000 0.00000 -0.00002 -0.00002 1.98320 A25 1.92145 0.00000 0.00000 0.00001 0.00001 1.92145 A26 1.95244 0.00000 0.00000 -0.00001 -0.00001 1.95243 A27 1.93747 0.00000 0.00000 0.00001 0.00001 1.93748 A28 1.87885 0.00000 0.00000 -0.00001 -0.00001 1.87884 A29 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A30 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A31 1.93572 0.00000 0.00000 -0.00001 -0.00001 1.93572 A32 1.93660 0.00000 0.00000 0.00000 0.00000 1.93661 A33 1.91845 0.00000 0.00000 0.00001 0.00001 1.91845 A34 1.89251 0.00000 0.00000 0.00000 0.00000 1.89251 A35 1.88382 0.00000 0.00000 0.00000 0.00000 1.88381 A36 1.89541 0.00000 0.00000 0.00000 0.00000 1.89541 D1 -1.11190 0.00000 0.00000 -0.00016 -0.00016 -1.11207 D2 1.08986 0.00000 0.00000 -0.00015 -0.00015 1.08971 D3 -3.09027 0.00000 0.00000 -0.00016 -0.00016 -3.09043 D4 0.98648 0.00000 0.00000 -0.00015 -0.00015 0.98633 D5 -3.09494 0.00000 0.00000 -0.00014 -0.00014 -3.09508 D6 -0.99188 0.00000 0.00000 -0.00015 -0.00015 -0.99203 D7 3.08277 0.00000 0.00000 -0.00016 -0.00016 3.08261 D8 -0.99865 0.00000 0.00000 -0.00015 -0.00015 -0.99880 D9 1.10441 0.00000 0.00000 -0.00015 -0.00015 1.10425 D10 1.54298 0.00000 0.00000 -0.00004 -0.00004 1.54294 D11 -0.56039 0.00000 0.00000 -0.00003 -0.00003 -0.56042 D12 -2.58641 0.00000 0.00000 -0.00002 -0.00002 -2.58643 D13 -0.65128 0.00000 0.00000 -0.00006 -0.00006 -0.65134 D14 -2.75465 0.00000 0.00000 -0.00006 -0.00006 -2.75471 D15 1.50251 0.00000 0.00000 -0.00005 -0.00005 1.50247 D16 -2.71342 0.00000 0.00000 -0.00005 -0.00005 -2.71348 D17 1.46639 0.00000 0.00000 -0.00005 -0.00005 1.46634 D18 -0.55963 0.00000 0.00000 -0.00004 -0.00004 -0.55967 D19 3.13609 0.00000 0.00000 -0.00009 -0.00009 3.13600 D20 -1.04250 0.00000 0.00000 -0.00009 -0.00009 -1.04259 D21 1.05429 0.00000 0.00000 -0.00008 -0.00008 1.05420 D22 -0.93075 0.00000 0.00000 -0.00005 -0.00005 -0.93080 D23 1.17385 0.00000 0.00000 -0.00006 -0.00006 1.17379 D24 -3.01255 0.00000 0.00000 -0.00005 -0.00005 -3.01260 D25 1.05729 0.00000 0.00000 -0.00007 -0.00007 1.05723 D26 -3.12130 0.00000 0.00000 -0.00007 -0.00007 -3.12137 D27 -1.02451 0.00000 0.00000 -0.00006 -0.00006 -1.02457 D28 0.42465 0.00000 0.00000 0.00004 0.00004 0.42469 D29 -1.42725 0.00000 0.00000 0.00004 0.00004 -1.42720 D30 2.45800 0.00000 0.00000 0.00007 0.00007 2.45807 D31 2.57410 0.00000 0.00000 0.00007 0.00007 2.57417 D32 0.72220 0.00000 0.00000 0.00007 0.00007 0.72227 D33 -1.67573 0.00000 0.00000 0.00009 0.00009 -1.67564 D34 -1.60355 0.00000 0.00000 0.00006 0.00006 -1.60349 D35 2.82774 0.00000 0.00000 0.00006 0.00006 2.82780 D36 0.42980 0.00000 0.00000 0.00008 0.00008 0.42989 D37 1.15851 0.00000 0.00000 0.00019 0.00019 1.15870 D38 -3.03643 0.00000 0.00000 0.00018 0.00018 -3.03625 D39 -0.91630 0.00000 0.00000 0.00018 0.00018 -0.91612 D40 3.02062 0.00000 0.00000 0.00022 0.00022 3.02084 D41 -1.17432 0.00000 0.00000 0.00021 0.00021 -1.17411 D42 0.94581 0.00000 0.00000 0.00021 0.00021 0.94602 D43 -1.24080 0.00000 0.00000 0.00021 0.00021 -1.24059 D44 0.84745 0.00000 0.00000 0.00020 0.00020 0.84765 D45 2.96759 0.00000 0.00000 0.00020 0.00020 2.96778 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.078457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5379 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4247 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0918 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5232 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2562 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5014 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0903 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0914 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8534 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2417 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.2094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5449 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3137 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6191 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.1016 -DE/DX = 0.0 ! ! A8 A(1,5,16) 110.7899 -DE/DX = 0.0 ! ! A9 A(1,5,20) 107.7683 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.5938 -DE/DX = 0.0 ! ! A11 A(6,5,20) 103.1477 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.0898 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.3764 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.3893 -DE/DX = 0.0 ! ! A15 A(5,6,9) 103.0433 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.934 -DE/DX = 0.0 ! ! A17 A(7,6,9) 113.7505 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2144 -DE/DX = 0.0 ! ! A19 A(6,9,10) 93.6734 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.8248 -DE/DX = 0.0 ! ! A21 A(6,9,12) 118.3396 -DE/DX = 0.0 ! ! A22 A(10,9,11) 103.1424 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.1946 -DE/DX = 0.0 ! ! A24 A(11,9,12) 113.6305 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.0907 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8664 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0091 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.65 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.4725 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5917 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.9088 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.9592 -DE/DX = 0.0 ! ! A33 A(5,16,19) 109.9188 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.433 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.9347 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5987 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.7075 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 62.4445 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) -177.0592 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 56.5213 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -177.3268 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -56.8304 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.6296 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -57.2185 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 63.2779 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 88.4065 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -32.1078 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -148.1903 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -37.3154 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -157.8297 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 86.0878 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -155.4677 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 84.0179 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -32.0646 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 179.6846 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -59.7311 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 60.4061 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -53.3279 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 67.2564 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -172.6064 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 60.5784 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) -178.8372 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -58.7 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 24.3306 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -81.7753 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 140.8332 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 147.4851 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 41.3793 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -96.0122 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -91.8767 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 162.0175 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 24.6259 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 66.3775 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -173.9749 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -52.4999 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 173.0686 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) -67.2838 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) 54.1912 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -71.0924 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 48.5551 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 20:07:08 2018.