Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343582/Gau-32765.inp" -scrdir="/scratch/7343582/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 32770. 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 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts14.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.78964 -0.79815 1.69012 1 1.58683 -0.05331 1.72776 1 0.0103 -0.4971 2.39873 1 1.19176 -1.76642 2.00192 6 0.19253 -0.92089 0.28764 1 -0.52283 -1.74956 0.25978 6 -0.54522 0.36368 -0.21033 1 -0.47506 0.39333 -1.30616 6 -2.01057 0.42796 0.23809 1 -2.34269 1.46539 0.11856 1 -2.07861 0.19899 1.3092 6 -2.93119 -0.49917 -0.56631 1 -2.65602 -1.55549 -0.46402 1 -3.96495 -0.3964 -0.2194 1 -2.91094 -0.25035 -1.63402 8 1.16594 -1.37552 -0.66734 8 2.08739 -0.39335 -1.01987 1 1.73606 0.65213 -0.58527 8 0.05771 1.56531 0.29143 8 1.37083 1.71834 -0.13451 Add virtual bond connecting atoms H18 and O17 Dist= 2.24D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5292 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0951 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5628 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4374 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0985 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5338 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.435 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0958 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5343 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0965 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3921 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1855 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.2138 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3889 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0076 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.8099 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.687 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7249 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5068 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8244 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.2407 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.7319 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.7892 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.7276 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.5899 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.0531 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.0975 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 112.2432 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5817 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 107.4206 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.3137 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.2979 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.6237 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.2445 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5703 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4519 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3907 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.5001 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.095 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2416 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3225 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.7487 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.7316 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 113.1621 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 109.4634 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.4742 calculate D2E/DX2 analytically ! ! A34 A(18,20,19) 107.5514 calculate D2E/DX2 analytically ! ! A35 L(17,18,20,1,-1) 179.5951 calculate D2E/DX2 analytically ! ! A36 L(17,18,20,1,-2) 180.1334 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.7598 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.0092 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.8622 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.3823 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.8486 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -177.28 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 52.8341 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 174.0651 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -58.0635 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 151.3184 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -85.9314 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 33.0564 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -86.3323 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 36.418 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 155.4057 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 23.3746 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 146.1248 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -94.8874 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -74.4834 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 168.9592 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 54.7932 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 162.8838 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 47.5331 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -76.2278 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -75.7823 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 168.867 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 45.1061 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 39.9644 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -75.3864 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 160.8528 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 61.9096 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -56.7258 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -174.6255 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.5874 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -178.7618 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -59.4115 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.75 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -59.0992 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 60.2512 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.7523 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 57.8985 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 177.2488 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -9.785 calculate D2E/DX2 analytically ! ! D44 D(16,17,20,19) -12.4996 calculate D2E/DX2 analytically ! ! D45 D(7,19,20,18) -14.1656 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 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 0.789643 -0.798148 1.690118 2 1 0 1.586834 -0.053311 1.727759 3 1 0 0.010301 -0.497098 2.398734 4 1 0 1.191759 -1.766423 2.001923 5 6 0 0.192530 -0.920894 0.287635 6 1 0 -0.522826 -1.749560 0.259778 7 6 0 -0.545220 0.363683 -0.210327 8 1 0 -0.475063 0.393328 -1.306164 9 6 0 -2.010571 0.427956 0.238085 10 1 0 -2.342695 1.465392 0.118557 11 1 0 -2.078613 0.198986 1.309195 12 6 0 -2.931191 -0.499168 -0.566307 13 1 0 -2.656023 -1.555490 -0.464021 14 1 0 -3.964948 -0.396398 -0.219399 15 1 0 -2.910944 -0.250352 -1.634017 16 8 0 1.165944 -1.375519 -0.667340 17 8 0 2.087391 -0.393350 -1.019869 18 1 0 1.736061 0.652125 -0.585265 19 8 0 0.057707 1.565306 0.291427 20 8 0 1.370834 1.718342 -0.134507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091656 0.000000 3 H 1.095510 1.769918 0.000000 4 H 1.093836 1.779327 1.778901 0.000000 5 C 1.529238 2.184203 2.160914 2.156887 0.000000 6 H 2.161859 3.079431 2.535354 2.444413 1.095079 7 C 2.596806 2.911308 2.802989 3.528243 1.562811 8 H 3.463640 3.695348 3.841185 4.287920 2.170957 9 C 3.384218 3.923273 3.099686 4.263958 2.583700 10 H 4.171925 4.509677 3.819315 5.146267 3.485730 11 H 3.060436 3.697885 2.456662 3.877891 2.730532 12 C 4.361817 5.086657 4.176583 5.020006 3.265686 13 H 4.133581 5.006224 4.052758 4.575019 3.013628 14 H 5.139435 5.893337 4.761026 5.779521 4.220995 15 H 5.004428 5.618752 4.985743 5.687768 3.711324 16 O 2.456129 2.768010 3.392336 2.697858 1.437427 17 O 3.031838 2.813475 4.001489 3.437836 2.361857 18 H 2.859435 2.422806 3.633622 3.583180 2.370407 19 O 2.842179 2.649755 2.948983 3.913092 2.489856 20 O 3.162240 2.579427 3.629950 4.091453 2.920988 6 7 8 9 10 6 H 0.000000 7 C 2.165016 0.000000 8 H 2.654510 1.098481 0.000000 9 C 2.637315 1.533772 2.178001 0.000000 10 H 3.696996 2.133739 2.582092 1.095841 0.000000 11 H 2.705288 2.165033 3.073962 1.097421 1.758164 12 C 2.836568 2.562048 2.715972 1.534323 2.162143 13 H 2.260990 2.864101 3.043630 2.200822 3.092459 14 H 3.729459 3.503191 3.739522 2.169894 2.492425 15 H 3.396644 2.828530 2.540734 2.185301 2.517578 16 O 1.962498 2.482291 2.495961 3.763318 4.582462 17 O 3.207808 2.856413 2.695737 4.364663 4.937266 18 H 3.403639 2.329811 2.340030 3.842578 4.218177 19 O 3.365465 1.434983 2.051749 2.360971 2.408692 20 O 3.970863 2.347789 2.556517 3.638382 3.730727 11 12 13 14 15 11 H 0.000000 12 C 2.175274 0.000000 13 H 2.560446 1.096356 0.000000 14 H 2.499868 1.095244 1.765395 0.000000 15 H 3.091468 1.096505 1.771231 1.770141 0.000000 16 O 4.112530 4.191028 3.831600 5.242650 4.338373 17 O 4.809469 5.040147 4.915233 6.105045 5.037954 18 H 4.283229 4.807190 4.917181 5.808163 4.848608 19 O 2.732498 3.732462 4.204093 4.504551 3.977039 20 O 4.036261 4.859138 5.200205 5.740200 4.945494 16 17 18 19 20 16 O 0.000000 17 O 1.392120 0.000000 18 H 2.107869 1.185467 0.000000 19 O 3.285708 3.110538 2.102228 0.000000 20 O 3.146088 2.399284 1.213834 1.388936 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789643 -0.798148 1.690118 2 1 0 1.586834 -0.053311 1.727759 3 1 0 0.010301 -0.497098 2.398734 4 1 0 1.191759 -1.766423 2.001923 5 6 0 0.192530 -0.920894 0.287635 6 1 0 -0.522826 -1.749560 0.259778 7 6 0 -0.545220 0.363683 -0.210327 8 1 0 -0.475063 0.393328 -1.306164 9 6 0 -2.010571 0.427956 0.238085 10 1 0 -2.342695 1.465392 0.118557 11 1 0 -2.078613 0.198986 1.309195 12 6 0 -2.931191 -0.499168 -0.566307 13 1 0 -2.656023 -1.555490 -0.464021 14 1 0 -3.964948 -0.396398 -0.219399 15 1 0 -2.910944 -0.250352 -1.634017 16 8 0 1.165944 -1.375519 -0.667340 17 8 0 2.087391 -0.393350 -1.019869 18 1 0 1.736061 0.652125 -0.585265 19 8 0 0.057707 1.565306 0.291427 20 8 0 1.370834 1.718342 -0.134507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1004460 1.2095329 1.0337172 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2735145437 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 = 514.2607703001 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.826606479 A.U. after 24 cycles NFock= 24 Conv=0.12D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.76424438D+02 **** Warning!!: The largest beta MO coefficient is 0.76416197D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.32D-03 2.22D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.06D-04 3.51D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.87D-06 2.91D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.38D-08 3.90D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-09 2.72D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-11 3.15D-07. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-13 2.91D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-14 5.40D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 5.20D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.77D-15 4.66D-09. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D-14 6.66D-09. 10 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-14 4.60D-09. 9 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.22D-15 3.75D-09. 9 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 6.74D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 9.64D-15 5.15D-09. 7 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.43D-15 3.29D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 7.02D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 3.44D-15 3.05D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 6.34D-15 4.51D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-14 6.67D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 9.10D-15 4.32D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-14 6.25D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-14 7.35D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 7.98D-15 4.30D-09. 2 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-15 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 571 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36047 -19.35567 -19.32079 -19.32051 -10.37733 Alpha occ. eigenvalues -- -10.37577 -10.31634 -10.30197 -10.29926 -1.27232 Alpha occ. eigenvalues -- -1.25272 -1.03570 -0.98929 -0.90901 -0.86757 Alpha occ. eigenvalues -- -0.80207 -0.74157 -0.69149 -0.66600 -0.62550 Alpha occ. eigenvalues -- -0.60842 -0.57748 -0.56513 -0.54876 -0.54314 Alpha occ. eigenvalues -- -0.51739 -0.50349 -0.49264 -0.48109 -0.47123 Alpha occ. eigenvalues -- -0.46726 -0.46109 -0.44712 -0.43221 -0.38068 Alpha occ. eigenvalues -- -0.37227 -0.35242 Alpha virt. eigenvalues -- 0.02437 0.03391 0.03751 0.04278 0.05368 Alpha virt. eigenvalues -- 0.05521 0.05961 0.06383 0.07654 0.07915 Alpha virt. eigenvalues -- 0.08112 0.08775 0.09863 0.10793 0.11037 Alpha virt. eigenvalues -- 0.11308 0.11685 0.11913 0.12306 0.12994 Alpha virt. eigenvalues -- 0.13273 0.13587 0.13952 0.14818 0.15183 Alpha virt. eigenvalues -- 0.15431 0.15840 0.15917 0.16209 0.16539 Alpha virt. eigenvalues -- 0.17534 0.18541 0.19085 0.19645 0.19832 Alpha virt. eigenvalues -- 0.21210 0.21509 0.22161 0.22747 0.23190 Alpha virt. eigenvalues -- 0.23719 0.24148 0.24548 0.25149 0.25836 Alpha virt. eigenvalues -- 0.26086 0.26790 0.27159 0.27586 0.27645 Alpha virt. eigenvalues -- 0.28353 0.28548 0.28982 0.29923 0.30073 Alpha virt. eigenvalues -- 0.30243 0.30884 0.31639 0.32539 0.32934 Alpha virt. eigenvalues -- 0.33502 0.33741 0.34453 0.35024 0.35288 Alpha virt. eigenvalues -- 0.35460 0.36541 0.37162 0.37295 0.37964 Alpha virt. eigenvalues -- 0.38236 0.38534 0.39035 0.39432 0.39888 Alpha virt. eigenvalues -- 0.40199 0.40781 0.41786 0.41935 0.42138 Alpha virt. eigenvalues -- 0.42672 0.42990 0.43687 0.44247 0.44841 Alpha virt. eigenvalues -- 0.45097 0.45817 0.46298 0.46469 0.46771 Alpha virt. eigenvalues -- 0.47849 0.48445 0.49179 0.49493 0.50229 Alpha virt. eigenvalues -- 0.50523 0.51211 0.51893 0.52346 0.52723 Alpha virt. eigenvalues -- 0.53301 0.53930 0.54440 0.55324 0.55579 Alpha virt. eigenvalues -- 0.56287 0.56754 0.57134 0.57242 0.57909 Alpha virt. eigenvalues -- 0.59070 0.59326 0.60102 0.61348 0.61803 Alpha virt. eigenvalues -- 0.62446 0.63170 0.64502 0.64862 0.65646 Alpha virt. eigenvalues -- 0.65888 0.66478 0.67408 0.67812 0.68491 Alpha virt. eigenvalues -- 0.69003 0.70044 0.71360 0.71796 0.73253 Alpha virt. eigenvalues -- 0.73683 0.74229 0.74884 0.75670 0.76792 Alpha virt. eigenvalues -- 0.77485 0.77948 0.78654 0.79197 0.79531 Alpha virt. eigenvalues -- 0.80870 0.81170 0.81259 0.82010 0.82191 Alpha virt. eigenvalues -- 0.82842 0.84247 0.84705 0.85236 0.86317 Alpha virt. eigenvalues -- 0.86853 0.87211 0.88593 0.88863 0.89832 Alpha virt. eigenvalues -- 0.90390 0.90803 0.90895 0.91628 0.92128 Alpha virt. eigenvalues -- 0.92416 0.93143 0.93669 0.94104 0.94483 Alpha virt. eigenvalues -- 0.95359 0.95980 0.96473 0.97763 0.98244 Alpha virt. eigenvalues -- 0.98613 0.99112 0.99268 1.00897 1.02014 Alpha virt. eigenvalues -- 1.02277 1.03191 1.04613 1.04809 1.06016 Alpha virt. eigenvalues -- 1.06179 1.06499 1.07208 1.07715 1.08543 Alpha virt. eigenvalues -- 1.08948 1.09600 1.10660 1.11204 1.12639 Alpha virt. eigenvalues -- 1.13289 1.13468 1.14548 1.15393 1.15946 Alpha virt. eigenvalues -- 1.16030 1.16776 1.18119 1.18703 1.19061 Alpha virt. eigenvalues -- 1.19675 1.20715 1.21817 1.22457 1.22738 Alpha virt. eigenvalues -- 1.23975 1.24865 1.25306 1.25527 1.27328 Alpha virt. eigenvalues -- 1.27849 1.28200 1.28871 1.30293 1.31459 Alpha virt. eigenvalues -- 1.31822 1.32131 1.33645 1.34728 1.35649 Alpha virt. eigenvalues -- 1.36653 1.37504 1.38217 1.39554 1.39913 Alpha virt. eigenvalues -- 1.40502 1.41174 1.42087 1.42508 1.44004 Alpha virt. eigenvalues -- 1.44503 1.45080 1.45803 1.46758 1.47334 Alpha virt. eigenvalues -- 1.48510 1.48561 1.50226 1.51062 1.51281 Alpha virt. eigenvalues -- 1.52224 1.52332 1.53621 1.54010 1.54722 Alpha virt. eigenvalues -- 1.55734 1.55961 1.56742 1.57297 1.57728 Alpha virt. eigenvalues -- 1.58511 1.59465 1.60223 1.60646 1.61169 Alpha virt. eigenvalues -- 1.62306 1.63167 1.63625 1.64341 1.64816 Alpha virt. eigenvalues -- 1.65344 1.66054 1.66831 1.67178 1.68228 Alpha virt. eigenvalues -- 1.68600 1.69551 1.70417 1.71177 1.71761 Alpha virt. eigenvalues -- 1.72651 1.74472 1.74662 1.75857 1.76600 Alpha virt. eigenvalues -- 1.77672 1.77800 1.78685 1.80016 1.80808 Alpha virt. eigenvalues -- 1.81374 1.83055 1.83625 1.83705 1.84672 Alpha virt. eigenvalues -- 1.86088 1.86894 1.88850 1.89660 1.90680 Alpha virt. eigenvalues -- 1.91041 1.91566 1.92775 1.93079 1.94090 Alpha virt. eigenvalues -- 1.96904 1.97415 1.98129 1.98801 1.99458 Alpha virt. eigenvalues -- 2.00287 2.02249 2.03586 2.05467 2.06829 Alpha virt. eigenvalues -- 2.08262 2.08643 2.09452 2.09682 2.10644 Alpha virt. eigenvalues -- 2.12145 2.12407 2.13473 2.14488 2.16042 Alpha virt. eigenvalues -- 2.16358 2.16650 2.18876 2.21182 2.21528 Alpha virt. eigenvalues -- 2.22399 2.23545 2.24684 2.25875 2.27563 Alpha virt. eigenvalues -- 2.28046 2.28389 2.30491 2.30704 2.31284 Alpha virt. eigenvalues -- 2.32569 2.34375 2.35875 2.37591 2.38913 Alpha virt. eigenvalues -- 2.39728 2.40941 2.42205 2.43918 2.44813 Alpha virt. eigenvalues -- 2.46685 2.49312 2.50079 2.50583 2.54605 Alpha virt. eigenvalues -- 2.56005 2.56998 2.58211 2.59227 2.60668 Alpha virt. eigenvalues -- 2.61629 2.64089 2.65297 2.65639 2.68459 Alpha virt. eigenvalues -- 2.70430 2.71852 2.72949 2.74784 2.75710 Alpha virt. eigenvalues -- 2.79236 2.81917 2.82319 2.84935 2.86287 Alpha virt. eigenvalues -- 2.88220 2.88483 2.91375 2.93738 2.94754 Alpha virt. eigenvalues -- 2.95259 2.96684 3.01278 3.04194 3.06795 Alpha virt. eigenvalues -- 3.08730 3.10329 3.12157 3.12956 3.13992 Alpha virt. eigenvalues -- 3.16166 3.17633 3.20006 3.20319 3.22007 Alpha virt. eigenvalues -- 3.23225 3.23930 3.25525 3.26558 3.27313 Alpha virt. eigenvalues -- 3.30585 3.31761 3.33262 3.35330 3.37408 Alpha virt. eigenvalues -- 3.38586 3.40093 3.40817 3.42291 3.43217 Alpha virt. eigenvalues -- 3.44424 3.45935 3.46378 3.47660 3.48016 Alpha virt. eigenvalues -- 3.48550 3.49956 3.51560 3.51858 3.54677 Alpha virt. eigenvalues -- 3.55441 3.55824 3.58154 3.59521 3.60403 Alpha virt. eigenvalues -- 3.61107 3.61313 3.63994 3.64727 3.65809 Alpha virt. eigenvalues -- 3.66931 3.69580 3.70103 3.71121 3.73076 Alpha virt. eigenvalues -- 3.73755 3.75050 3.75588 3.78140 3.78749 Alpha virt. eigenvalues -- 3.79522 3.81091 3.83455 3.84099 3.86293 Alpha virt. eigenvalues -- 3.86597 3.87341 3.88855 3.90563 3.93187 Alpha virt. eigenvalues -- 3.95249 3.95490 3.96731 3.97068 3.98631 Alpha virt. eigenvalues -- 4.00429 4.01380 4.01953 4.04554 4.05060 Alpha virt. eigenvalues -- 4.05672 4.07254 4.07927 4.08749 4.09850 Alpha virt. eigenvalues -- 4.11512 4.14349 4.15530 4.17896 4.20165 Alpha virt. eigenvalues -- 4.21171 4.21561 4.23054 4.25180 4.26594 Alpha virt. eigenvalues -- 4.28188 4.29484 4.29925 4.30621 4.32553 Alpha virt. eigenvalues -- 4.33389 4.35076 4.37226 4.39503 4.40317 Alpha virt. eigenvalues -- 4.41055 4.43784 4.45077 4.47081 4.48399 Alpha virt. eigenvalues -- 4.49919 4.51954 4.54404 4.56178 4.56954 Alpha virt. eigenvalues -- 4.58179 4.60067 4.60705 4.61565 4.62018 Alpha virt. eigenvalues -- 4.63705 4.65522 4.66500 4.66926 4.68856 Alpha virt. eigenvalues -- 4.72862 4.74280 4.74442 4.75460 4.78230 Alpha virt. eigenvalues -- 4.80676 4.83318 4.83645 4.85714 4.88172 Alpha virt. eigenvalues -- 4.90032 4.90877 4.92269 4.94492 4.95684 Alpha virt. eigenvalues -- 4.97506 4.98911 5.00470 5.00900 5.01745 Alpha virt. eigenvalues -- 5.02547 5.04774 5.06073 5.08002 5.09880 Alpha virt. eigenvalues -- 5.12844 5.14158 5.14610 5.15879 5.16479 Alpha virt. eigenvalues -- 5.19285 5.20338 5.21158 5.24303 5.26716 Alpha virt. eigenvalues -- 5.28071 5.28669 5.32351 5.33741 5.37115 Alpha virt. eigenvalues -- 5.37585 5.38753 5.39785 5.42424 5.46204 Alpha virt. eigenvalues -- 5.47310 5.51965 5.54832 5.55692 5.57369 Alpha virt. eigenvalues -- 5.59344 5.60721 5.62853 5.65279 5.68347 Alpha virt. eigenvalues -- 5.72656 5.75472 5.83652 5.86142 5.88113 Alpha virt. eigenvalues -- 5.90175 5.92338 5.93912 5.94943 5.96197 Alpha virt. eigenvalues -- 5.98670 6.01542 6.04052 6.06669 6.11151 Alpha virt. eigenvalues -- 6.16162 6.20237 6.27880 6.28215 6.32304 Alpha virt. eigenvalues -- 6.43951 6.44043 6.44622 6.46361 6.47612 Alpha virt. eigenvalues -- 6.48540 6.50582 6.53515 6.55381 6.56617 Alpha virt. eigenvalues -- 6.59509 6.61064 6.63658 6.64829 6.65352 Alpha virt. eigenvalues -- 6.68010 6.70039 6.73099 6.75106 6.78949 Alpha virt. eigenvalues -- 6.85857 6.90676 6.91946 6.93626 6.94736 Alpha virt. eigenvalues -- 6.97684 6.99753 7.00302 7.01958 7.03144 Alpha virt. eigenvalues -- 7.03687 7.07804 7.16063 7.19639 7.20499 Alpha virt. eigenvalues -- 7.23223 7.32177 7.33431 7.41478 7.47368 Alpha virt. eigenvalues -- 7.55439 7.57669 7.65208 7.67366 7.80247 Alpha virt. eigenvalues -- 7.93280 7.96625 8.16013 8.37829 8.50538 Alpha virt. eigenvalues -- 8.59352 13.72552 14.54424 15.03883 15.27673 Alpha virt. eigenvalues -- 17.11691 17.29743 17.98438 18.26446 18.76773 Beta occ. eigenvalues -- -19.35515 -19.35075 -19.31249 -19.31203 -10.37724 Beta occ. eigenvalues -- -10.37576 -10.31634 -10.30197 -10.29901 -1.25799 Beta occ. eigenvalues -- -1.23788 -1.02101 -0.97052 -0.90411 -0.86431 Beta occ. eigenvalues -- -0.79915 -0.73963 -0.68703 -0.66090 -0.61701 Beta occ. eigenvalues -- -0.60373 -0.56417 -0.55709 -0.54004 -0.52893 Beta occ. eigenvalues -- -0.51174 -0.49282 -0.47907 -0.47752 -0.46522 Beta occ. eigenvalues -- -0.45535 -0.45070 -0.44424 -0.41733 -0.36604 Beta occ. eigenvalues -- -0.29804 Beta virt. eigenvalues -- -0.10714 0.02432 0.03390 0.03735 0.04217 Beta virt. eigenvalues -- 0.05338 0.05505 0.05848 0.06328 0.07628 Beta virt. eigenvalues -- 0.07895 0.08124 0.08792 0.09994 0.10789 Beta virt. eigenvalues -- 0.11198 0.11411 0.11906 0.12072 0.12257 Beta virt. eigenvalues -- 0.13030 0.13364 0.13648 0.14113 0.14787 Beta virt. eigenvalues -- 0.15195 0.15495 0.15828 0.15941 0.16232 Beta virt. eigenvalues -- 0.16584 0.17537 0.18738 0.19118 0.19729 Beta virt. eigenvalues -- 0.19858 0.21276 0.21556 0.22191 0.22766 Beta virt. eigenvalues -- 0.23235 0.23781 0.24103 0.24584 0.25141 Beta virt. eigenvalues -- 0.25892 0.26116 0.26789 0.27127 0.27577 Beta virt. eigenvalues -- 0.27661 0.28323 0.28567 0.28989 0.29912 Beta virt. eigenvalues -- 0.30139 0.30252 0.30934 0.31607 0.32560 Beta virt. eigenvalues -- 0.32952 0.33485 0.33769 0.34478 0.35044 Beta virt. eigenvalues -- 0.35282 0.35548 0.36569 0.37166 0.37323 Beta virt. eigenvalues -- 0.37972 0.38216 0.38588 0.39074 0.39462 Beta virt. eigenvalues -- 0.39981 0.40228 0.40822 0.41845 0.41949 Beta virt. eigenvalues -- 0.42182 0.42715 0.43070 0.43849 0.44301 Beta virt. eigenvalues -- 0.44831 0.45120 0.45856 0.46347 0.46517 Beta virt. eigenvalues -- 0.46785 0.47904 0.48489 0.49234 0.49577 Beta virt. eigenvalues -- 0.50245 0.50565 0.51239 0.51935 0.52383 Beta virt. eigenvalues -- 0.52775 0.53321 0.53986 0.54460 0.55405 Beta virt. eigenvalues -- 0.55579 0.56333 0.56775 0.57161 0.57282 Beta virt. eigenvalues -- 0.57998 0.59138 0.59389 0.60135 0.61386 Beta virt. eigenvalues -- 0.61875 0.62470 0.63260 0.64559 0.64912 Beta virt. eigenvalues -- 0.65712 0.65932 0.66558 0.67457 0.67856 Beta virt. eigenvalues -- 0.68586 0.69057 0.70119 0.71400 0.71846 Beta virt. eigenvalues -- 0.73325 0.73695 0.74268 0.74993 0.75727 Beta virt. eigenvalues -- 0.76841 0.77527 0.78001 0.78721 0.79295 Beta virt. eigenvalues -- 0.79666 0.81006 0.81226 0.81345 0.82059 Beta virt. eigenvalues -- 0.82229 0.82926 0.84334 0.84787 0.85313 Beta virt. eigenvalues -- 0.86384 0.86922 0.87320 0.88662 0.88946 Beta virt. eigenvalues -- 0.89900 0.90488 0.90865 0.90974 0.91686 Beta virt. eigenvalues -- 0.92184 0.92440 0.93200 0.93738 0.94272 Beta virt. eigenvalues -- 0.94516 0.95438 0.96059 0.96515 0.97836 Beta virt. eigenvalues -- 0.98347 0.98687 0.99218 0.99359 1.01008 Beta virt. eigenvalues -- 1.02095 1.02346 1.03237 1.04642 1.04886 Beta virt. eigenvalues -- 1.06124 1.06260 1.06585 1.07245 1.07792 Beta virt. eigenvalues -- 1.08568 1.08982 1.09683 1.10702 1.11255 Beta virt. eigenvalues -- 1.12713 1.13412 1.13547 1.14571 1.15452 Beta virt. eigenvalues -- 1.15980 1.16084 1.16820 1.18176 1.18731 Beta virt. eigenvalues -- 1.19146 1.19733 1.20751 1.21948 1.22502 Beta virt. eigenvalues -- 1.22773 1.24028 1.24955 1.25343 1.25552 Beta virt. eigenvalues -- 1.27447 1.27934 1.28277 1.28959 1.30447 Beta virt. eigenvalues -- 1.31512 1.31873 1.32232 1.33719 1.34825 Beta virt. eigenvalues -- 1.35718 1.36851 1.37574 1.38429 1.39748 Beta virt. eigenvalues -- 1.39989 1.40715 1.41306 1.42213 1.42612 Beta virt. eigenvalues -- 1.44176 1.44570 1.45176 1.45889 1.46870 Beta virt. eigenvalues -- 1.47522 1.48561 1.48620 1.50381 1.51095 Beta virt. eigenvalues -- 1.51340 1.52270 1.52371 1.53712 1.54066 Beta virt. eigenvalues -- 1.54761 1.55812 1.56003 1.56835 1.57404 Beta virt. eigenvalues -- 1.57761 1.58559 1.59551 1.60299 1.60729 Beta virt. eigenvalues -- 1.61239 1.62422 1.63200 1.63697 1.64416 Beta virt. eigenvalues -- 1.64881 1.65473 1.66130 1.66905 1.67234 Beta virt. eigenvalues -- 1.68311 1.68705 1.69616 1.70487 1.71229 Beta virt. eigenvalues -- 1.71865 1.72747 1.74515 1.74794 1.75947 Beta virt. eigenvalues -- 1.76717 1.77843 1.77929 1.78798 1.80152 Beta virt. eigenvalues -- 1.80920 1.81492 1.83293 1.83739 1.83815 Beta virt. eigenvalues -- 1.84743 1.86186 1.87022 1.88966 1.89742 Beta virt. eigenvalues -- 1.90747 1.91133 1.91707 1.92913 1.93272 Beta virt. eigenvalues -- 1.94285 1.97011 1.97478 1.98308 1.98949 Beta virt. eigenvalues -- 1.99628 2.00462 2.02341 2.03760 2.05673 Beta virt. eigenvalues -- 2.07052 2.08403 2.08814 2.09654 2.09755 Beta virt. eigenvalues -- 2.10770 2.12382 2.12521 2.13653 2.14782 Beta virt. eigenvalues -- 2.16164 2.16504 2.16879 2.19168 2.21481 Beta virt. eigenvalues -- 2.21719 2.22483 2.23819 2.24959 2.25977 Beta virt. eigenvalues -- 2.27875 2.28322 2.28542 2.30673 2.31156 Beta virt. eigenvalues -- 2.31621 2.32991 2.34546 2.36153 2.37904 Beta virt. eigenvalues -- 2.39273 2.40123 2.41177 2.42563 2.44226 Beta virt. eigenvalues -- 2.45101 2.46975 2.49625 2.50415 2.50892 Beta virt. eigenvalues -- 2.54893 2.56278 2.57390 2.58534 2.59526 Beta virt. eigenvalues -- 2.60980 2.61832 2.64436 2.65569 2.65901 Beta virt. eigenvalues -- 2.68708 2.70708 2.72352 2.73166 2.75027 Beta virt. eigenvalues -- 2.76149 2.79502 2.82187 2.82659 2.85309 Beta virt. eigenvalues -- 2.86633 2.88485 2.88747 2.91639 2.94028 Beta virt. eigenvalues -- 2.95013 2.95604 2.97042 3.01695 3.04387 Beta virt. eigenvalues -- 3.07033 3.08965 3.10527 3.12426 3.13245 Beta virt. eigenvalues -- 3.14219 3.16463 3.17805 3.20302 3.20660 Beta virt. eigenvalues -- 3.22406 3.23373 3.24499 3.25690 3.26844 Beta virt. eigenvalues -- 3.27478 3.30699 3.31854 3.33587 3.35563 Beta virt. eigenvalues -- 3.37569 3.38646 3.40352 3.40996 3.42401 Beta virt. eigenvalues -- 3.43288 3.44503 3.46023 3.46442 3.47779 Beta virt. eigenvalues -- 3.48173 3.48741 3.50041 3.51654 3.51926 Beta virt. eigenvalues -- 3.54741 3.55556 3.55971 3.58280 3.59625 Beta virt. eigenvalues -- 3.60482 3.61189 3.61399 3.64078 3.64796 Beta virt. eigenvalues -- 3.65854 3.66973 3.69664 3.70189 3.71162 Beta virt. eigenvalues -- 3.73125 3.73814 3.75114 3.75649 3.78212 Beta virt. eigenvalues -- 3.78876 3.79586 3.81163 3.83568 3.84187 Beta virt. eigenvalues -- 3.86371 3.86669 3.87456 3.88941 3.90681 Beta virt. eigenvalues -- 3.93248 3.95310 3.95576 3.96817 3.97141 Beta virt. eigenvalues -- 3.98789 4.00502 4.01478 4.02050 4.04691 Beta virt. eigenvalues -- 4.05115 4.05830 4.07346 4.08041 4.08827 Beta virt. eigenvalues -- 4.09952 4.11582 4.14430 4.15641 4.18044 Beta virt. eigenvalues -- 4.20420 4.21412 4.21996 4.23108 4.25299 Beta virt. eigenvalues -- 4.26853 4.28279 4.29719 4.30019 4.30818 Beta virt. eigenvalues -- 4.32726 4.33573 4.35289 4.37661 4.39610 Beta virt. eigenvalues -- 4.40435 4.41308 4.43896 4.45224 4.47364 Beta virt. eigenvalues -- 4.49004 4.50287 4.52234 4.54531 4.56253 Beta virt. eigenvalues -- 4.57044 4.58663 4.60283 4.60769 4.61822 Beta virt. eigenvalues -- 4.62366 4.63802 4.65711 4.66611 4.67004 Beta virt. eigenvalues -- 4.68971 4.73032 4.74514 4.74560 4.75577 Beta virt. eigenvalues -- 4.78443 4.80832 4.83475 4.83859 4.85890 Beta virt. eigenvalues -- 4.88223 4.90364 4.91092 4.92604 4.94643 Beta virt. eigenvalues -- 4.95974 4.97780 4.98989 5.00573 5.00996 Beta virt. eigenvalues -- 5.01988 5.02625 5.05042 5.06683 5.08103 Beta virt. eigenvalues -- 5.09956 5.12926 5.14255 5.14743 5.15969 Beta virt. eigenvalues -- 5.16638 5.19372 5.20454 5.21225 5.24405 Beta virt. eigenvalues -- 5.26787 5.28127 5.28722 5.32418 5.33825 Beta virt. eigenvalues -- 5.37204 5.37628 5.38801 5.39850 5.42464 Beta virt. eigenvalues -- 5.46310 5.47372 5.52015 5.54990 5.55813 Beta virt. eigenvalues -- 5.57576 5.59782 5.61026 5.63106 5.65797 Beta virt. eigenvalues -- 5.68561 5.72755 5.75649 5.84177 5.86474 Beta virt. eigenvalues -- 5.88158 5.90411 5.92443 5.93980 5.95052 Beta virt. eigenvalues -- 5.96450 5.98807 6.01843 6.04550 6.07043 Beta virt. eigenvalues -- 6.12167 6.17346 6.21785 6.28281 6.29018 Beta virt. eigenvalues -- 6.33108 6.44304 6.44465 6.45205 6.47245 Beta virt. eigenvalues -- 6.48446 6.49829 6.51447 6.53783 6.55630 Beta virt. eigenvalues -- 6.57039 6.60781 6.62200 6.64627 6.65785 Beta virt. eigenvalues -- 6.65833 6.69058 6.70817 6.74131 6.76091 Beta virt. eigenvalues -- 6.79914 6.87574 6.92623 6.94021 6.95677 Beta virt. eigenvalues -- 6.97024 6.99660 7.01011 7.02199 7.03262 Beta virt. eigenvalues -- 7.04297 7.05665 7.09213 7.17479 7.20525 Beta virt. eigenvalues -- 7.21927 7.24215 7.33895 7.35539 7.42741 Beta virt. eigenvalues -- 7.49045 7.56961 7.58676 7.65985 7.68053 Beta virt. eigenvalues -- 7.81021 7.94009 7.97254 8.16795 8.38372 Beta virt. eigenvalues -- 8.51078 8.59821 13.73991 14.55847 15.04647 Beta virt. eigenvalues -- 15.28402 17.11696 17.29777 17.98451 18.26482 Beta virt. eigenvalues -- 18.76805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.231179 0.405244 0.320800 0.487297 -0.290716 -0.188842 2 H 0.405244 0.391151 -0.033561 0.011872 -0.060592 -0.008355 3 H 0.320800 -0.033561 0.393005 -0.021758 0.045830 0.014058 4 H 0.487297 0.011872 -0.021758 0.391228 -0.043467 -0.045058 5 C -0.290716 -0.060592 0.045830 -0.043467 6.422789 0.237705 6 H -0.188842 -0.008355 0.014058 -0.045058 0.237705 0.611052 7 C -0.044788 -0.010337 -0.037396 -0.013290 -0.173313 0.004346 8 H 0.001655 -0.002432 0.003609 -0.001237 -0.073720 -0.024747 9 C -0.037099 -0.000079 -0.001327 0.001060 0.022651 0.026582 10 H -0.001113 -0.002179 0.000936 -0.000477 -0.007661 0.005285 11 H 0.005030 0.003134 -0.004221 -0.000022 -0.075526 -0.000626 12 C -0.003879 -0.000819 -0.000822 -0.000190 0.008360 -0.010855 13 H 0.010638 0.000215 0.000886 0.000190 -0.001804 -0.008602 14 H -0.004096 -0.000193 -0.000254 -0.000253 0.011800 0.000232 15 H 0.001311 0.000122 0.000004 0.000164 -0.001244 -0.001411 16 O 0.083700 0.017660 -0.010373 0.017663 -0.469450 -0.008676 17 O 0.003455 0.015747 -0.001961 0.000486 -0.060403 -0.008669 18 H 0.020599 -0.002451 -0.002988 0.000139 -0.035208 -0.000728 19 O 0.037154 -0.007744 0.019836 0.007106 0.048316 -0.012341 20 O 0.003912 -0.015356 0.011051 -0.004047 -0.034758 -0.003914 7 8 9 10 11 12 1 C -0.044788 0.001655 -0.037099 -0.001113 0.005030 -0.003879 2 H -0.010337 -0.002432 -0.000079 -0.002179 0.003134 -0.000819 3 H -0.037396 0.003609 -0.001327 0.000936 -0.004221 -0.000822 4 H -0.013290 -0.001237 0.001060 -0.000477 -0.000022 -0.000190 5 C -0.173313 -0.073720 0.022651 -0.007661 -0.075526 0.008360 6 H 0.004346 -0.024747 0.026582 0.005285 -0.000626 -0.010855 7 C 6.034585 0.309020 -0.316498 -0.060600 -0.096737 0.043659 8 H 0.309020 0.590586 -0.128203 -0.005870 -0.001437 0.014836 9 C -0.316498 -0.128203 6.035504 0.489153 0.475514 -0.051158 10 H -0.060600 -0.005870 0.489153 0.432558 -0.025726 -0.044791 11 H -0.096737 -0.001437 0.475514 -0.025726 0.559274 -0.060523 12 C 0.043659 0.014836 -0.051158 -0.044791 -0.060523 5.882223 13 H -0.019339 0.002422 0.019237 0.003262 0.000526 0.325542 14 H -0.004227 0.000138 -0.029188 -0.005189 -0.014100 0.448643 15 H 0.013907 -0.010961 -0.013039 -0.008095 -0.003595 0.405111 16 O 0.068617 0.049993 0.002811 0.002300 0.003828 0.005395 17 O 0.056977 -0.025683 -0.010198 -0.001081 -0.002585 -0.001982 18 H -0.029498 0.002027 0.012559 0.000255 -0.000527 0.001474 19 O -0.263344 -0.074304 0.065678 0.012464 0.016766 0.008114 20 O -0.030874 0.043799 -0.010750 -0.004835 -0.001937 -0.002803 13 14 15 16 17 18 1 C 0.010638 -0.004096 0.001311 0.083700 0.003455 0.020599 2 H 0.000215 -0.000193 0.000122 0.017660 0.015747 -0.002451 3 H 0.000886 -0.000254 0.000004 -0.010373 -0.001961 -0.002988 4 H 0.000190 -0.000253 0.000164 0.017663 0.000486 0.000139 5 C -0.001804 0.011800 -0.001244 -0.469450 -0.060403 -0.035208 6 H -0.008602 0.000232 -0.001411 -0.008676 -0.008669 -0.000728 7 C -0.019339 -0.004227 0.013907 0.068617 0.056977 -0.029498 8 H 0.002422 0.000138 -0.010961 0.049993 -0.025683 0.002027 9 C 0.019237 -0.029188 -0.013039 0.002811 -0.010198 0.012559 10 H 0.003262 -0.005189 -0.008095 0.002300 -0.001081 0.000255 11 H 0.000526 -0.014100 -0.003595 0.003828 -0.002585 -0.000527 12 C 0.325542 0.448643 0.405111 0.005395 -0.001982 0.001474 13 H 0.379706 -0.024205 0.000484 -0.003568 -0.000061 0.000479 14 H -0.024205 0.360899 0.011358 0.000163 0.000016 0.000093 15 H 0.000484 0.011358 0.364320 -0.002030 0.000873 0.000145 16 O -0.003568 0.000163 -0.002030 8.890907 -0.245157 0.043434 17 O -0.000061 0.000016 0.000873 -0.245157 8.816225 0.058612 18 H 0.000479 0.000093 0.000145 0.043434 0.058612 0.425712 19 O 0.002592 -0.001360 0.000073 0.001890 0.006821 0.044164 20 O -0.000046 0.000029 -0.000021 0.020712 -0.174034 0.058354 19 20 1 C 0.037154 0.003912 2 H -0.007744 -0.015356 3 H 0.019836 0.011051 4 H 0.007106 -0.004047 5 C 0.048316 -0.034758 6 H -0.012341 -0.003914 7 C -0.263344 -0.030874 8 H -0.074304 0.043799 9 C 0.065678 -0.010750 10 H 0.012464 -0.004835 11 H 0.016766 -0.001937 12 C 0.008114 -0.002803 13 H 0.002592 -0.000046 14 H -0.001360 0.000029 15 H 0.000073 -0.000021 16 O 0.001890 0.020712 17 O 0.006821 -0.174034 18 H 0.044164 0.058354 19 O 8.776696 -0.268691 20 O -0.268691 8.858633 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000133 -0.003241 0.003749 0.000638 0.015851 0.002327 2 H -0.003241 0.003479 0.002390 -0.001642 0.002936 -0.000086 3 H 0.003749 0.002390 -0.000897 0.001413 -0.004421 -0.001893 4 H 0.000638 -0.001642 0.001413 -0.002106 0.003230 0.002345 5 C 0.015851 0.002936 -0.004421 0.003230 0.002923 -0.006872 6 H 0.002327 -0.000086 -0.001893 0.002345 -0.006872 -0.008588 7 C -0.002207 -0.000918 0.000548 -0.002483 -0.001924 0.005755 8 H 0.003879 0.001268 0.001033 -0.000203 -0.017666 -0.001062 9 C -0.003213 -0.000673 -0.000073 -0.000507 0.006383 0.002014 10 H 0.000034 -0.000183 -0.000249 0.000113 0.000215 -0.000371 11 H -0.000396 0.000016 0.000537 -0.000229 0.002806 0.000803 12 C 0.000514 -0.000090 -0.000041 0.000182 0.000043 -0.000931 13 H 0.000042 -0.000005 0.000077 -0.000015 -0.003023 0.001005 14 H 0.000110 0.000021 -0.000088 0.000035 0.000728 -0.000197 15 H -0.000120 0.000000 -0.000056 0.000006 0.001232 -0.000234 16 O -0.007176 -0.002470 0.000084 -0.001307 -0.016580 0.004716 17 O -0.002535 0.000765 0.000822 -0.000160 0.014105 -0.000202 18 H -0.001537 -0.000871 -0.000585 0.000560 0.005331 0.000186 19 O -0.001926 0.001774 0.002731 -0.001053 0.008951 -0.000090 20 O 0.002007 -0.002156 -0.002434 0.001390 -0.009834 -0.000041 7 8 9 10 11 12 1 C -0.002207 0.003879 -0.003213 0.000034 -0.000396 0.000514 2 H -0.000918 0.001268 -0.000673 -0.000183 0.000016 -0.000090 3 H 0.000548 0.001033 -0.000073 -0.000249 0.000537 -0.000041 4 H -0.002483 -0.000203 -0.000507 0.000113 -0.000229 0.000182 5 C -0.001924 -0.017666 0.006383 0.000215 0.002806 0.000043 6 H 0.005755 -0.001062 0.002014 -0.000371 0.000803 -0.000931 7 C -0.015238 0.019867 -0.007403 -0.001201 0.008223 -0.009039 8 H 0.019867 0.047744 -0.016142 -0.002219 -0.001007 -0.003477 9 C -0.007403 -0.016142 0.008977 0.001881 -0.004819 0.005237 10 H -0.001201 -0.002219 0.001881 0.001700 -0.002915 0.002031 11 H 0.008223 -0.001007 -0.004819 -0.002915 -0.007275 0.002649 12 C -0.009039 -0.003477 0.005237 0.002031 0.002649 0.001901 13 H 0.002585 0.002617 -0.002379 -0.000354 0.000540 -0.000929 14 H -0.001867 -0.000824 0.001160 0.000506 0.001058 -0.000319 15 H -0.001195 -0.002090 0.000399 0.000421 0.000130 0.000503 16 O 0.012104 0.007285 -0.001257 -0.000309 -0.000050 -0.000497 17 O -0.007884 -0.008635 0.001275 0.000138 0.000103 0.000145 18 H 0.002460 -0.002663 0.000533 0.000155 0.000169 0.000002 19 O -0.018448 -0.023537 0.013152 0.000215 -0.000994 0.002377 20 O 0.009311 0.011960 -0.002889 0.000330 0.000373 -0.000456 13 14 15 16 17 18 1 C 0.000042 0.000110 -0.000120 -0.007176 -0.002535 -0.001537 2 H -0.000005 0.000021 0.000000 -0.002470 0.000765 -0.000871 3 H 0.000077 -0.000088 -0.000056 0.000084 0.000822 -0.000585 4 H -0.000015 0.000035 0.000006 -0.001307 -0.000160 0.000560 5 C -0.003023 0.000728 0.001232 -0.016580 0.014105 0.005331 6 H 0.001005 -0.000197 -0.000234 0.004716 -0.000202 0.000186 7 C 0.002585 -0.001867 -0.001195 0.012104 -0.007884 0.002460 8 H 0.002617 -0.000824 -0.002090 0.007285 -0.008635 -0.002663 9 C -0.002379 0.001160 0.000399 -0.001257 0.001275 0.000533 10 H -0.000354 0.000506 0.000421 -0.000309 0.000138 0.000155 11 H 0.000540 0.001058 0.000130 -0.000050 0.000103 0.000169 12 C -0.000929 -0.000319 0.000503 -0.000497 0.000145 0.000002 13 H 0.004031 -0.001483 -0.002904 0.000695 -0.000152 -0.000016 14 H -0.001483 -0.000417 0.001425 -0.000123 -0.000003 -0.000027 15 H -0.002904 0.001425 0.001840 -0.000297 0.000127 0.000008 16 O 0.000695 -0.000123 -0.000297 0.237906 -0.059555 -0.002734 17 O -0.000152 -0.000003 0.000127 -0.059555 0.382874 0.002813 18 H -0.000016 -0.000027 0.000008 -0.002734 0.002813 -0.016043 19 O -0.000317 0.000300 0.000440 -0.004633 0.007226 -0.001515 20 O 0.000057 -0.000043 -0.000151 0.006628 -0.019118 -0.001185 19 20 1 C -0.001926 0.002007 2 H 0.001774 -0.002156 3 H 0.002731 -0.002434 4 H -0.001053 0.001390 5 C 0.008951 -0.009834 6 H -0.000090 -0.000041 7 C -0.018448 0.009311 8 H -0.023537 0.011960 9 C 0.013152 -0.002889 10 H 0.000215 0.000330 11 H -0.000994 0.000373 12 C 0.002377 -0.000456 13 H -0.000317 0.000057 14 H 0.000300 -0.000043 15 H 0.000440 -0.000151 16 O -0.004633 0.006628 17 O 0.007226 -0.019118 18 H -0.001515 -0.001185 19 O 0.267219 -0.070254 20 O -0.070254 0.404629 Mulliken charges and spin densities: 1 2 1 C -1.041441 0.006669 2 H 0.298954 0.000313 3 H 0.304644 0.002650 4 H 0.212592 0.000207 5 C 0.530411 0.004412 6 H 0.423566 -0.001413 7 C 0.569128 -0.008956 8 H 0.330509 0.016126 9 C -0.553211 0.001656 10 H 0.221405 -0.000062 11 H 0.223490 -0.000279 12 C -0.965534 -0.000195 13 H 0.311447 0.000073 14 H 0.249692 -0.000048 15 H 0.242523 -0.000514 16 O -0.469820 0.172429 17 O -0.427399 0.312148 18 H 0.403353 -0.014961 19 O -0.419884 0.181620 20 O -0.444424 0.328124 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.225251 0.009839 5 C 0.953977 0.002998 7 C 0.899637 0.007170 9 C -0.108315 0.001315 12 C -0.161873 -0.000684 16 O -0.469820 0.172429 17 O -0.024045 0.297187 19 O -0.419884 0.181620 20 O -0.444424 0.328124 APT charges: 1 1 C -2.025210 2 H 0.479292 3 H 0.514110 4 H 0.774797 5 C 0.171475 6 H 0.721600 7 C -0.133155 8 H 0.504271 9 C -1.043105 10 H 0.708259 11 H 0.518101 12 C -2.299449 13 H 0.425611 14 H 1.044608 15 H 0.521713 16 O -0.270409 17 O -0.529073 18 H 0.658340 19 O -0.153488 20 O -0.588288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.257011 5 C 0.893074 7 C 0.371116 9 C 0.183256 12 C -0.307518 16 O -0.270409 17 O 0.129267 19 O -0.153488 20 O -0.588288 Electronic spatial extent (au): = 1294.2669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8716 Y= -1.5183 Z= 1.3590 Tot= 4.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9384 YY= -59.8325 ZZ= -54.4851 XY= 0.0603 XZ= 3.1823 YZ= -3.2838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8136 YY= -3.0805 ZZ= 2.2669 XY= 0.0603 XZ= 3.1823 YZ= -3.2838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6218 YYY= -6.0330 ZZZ= -1.8694 XYY= -2.7311 XXY= 5.6665 XXZ= 4.1539 XZZ= 1.9140 YZZ= 2.4552 YYZ= 0.3979 XYZ= -3.2524 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.5597 YYYY= -423.7252 ZZZZ= -291.5906 XXXY= 3.6642 XXXZ= -2.0552 YYYX= -9.6249 YYYZ= -1.7869 ZZZX= -4.4631 ZZZY= 1.0890 XXYY= -230.6937 XXZZ= -208.1739 YYZZ= -119.0499 XXYZ= -5.5256 YYXZ= 0.6093 ZZXY= 0.0473 N-N= 5.142607703001D+02 E-N=-2.194602255371D+03 KE= 4.946322309576D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.398 -9.778 136.992 -12.987 15.425 89.383 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00554 6.22906 2.22269 2.07779 2 H(1) -0.00025 -1.12079 -0.39992 -0.37385 3 H(1) 0.00066 2.94044 1.04922 0.98082 4 H(1) -0.00033 -1.48198 -0.52881 -0.49434 5 C(13) 0.00016 0.17651 0.06298 0.05888 6 H(1) -0.00056 -2.50803 -0.89493 -0.83659 7 C(13) -0.00318 -3.56937 -1.27364 -1.19061 8 H(1) 0.00529 23.63029 8.43187 7.88222 9 C(13) -0.00057 -0.64531 -0.23026 -0.21525 10 H(1) -0.00007 -0.31929 -0.11393 -0.10651 11 H(1) -0.00015 -0.66607 -0.23767 -0.22218 12 C(13) -0.00018 -0.20395 -0.07277 -0.06803 13 H(1) 0.00000 -0.01695 -0.00605 -0.00565 14 H(1) 0.00007 0.31890 0.11379 0.10637 15 H(1) 0.00009 0.40212 0.14349 0.13413 16 O(17) 0.02563 -15.53779 -5.54427 -5.18285 17 O(17) 0.02648 -16.04939 -5.72682 -5.35350 18 H(1) -0.00362 -16.16160 -5.76686 -5.39093 19 O(17) 0.02730 -16.54803 -5.90475 -5.51983 20 O(17) 0.02632 -15.95803 -5.69422 -5.32303 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.015885 -0.010828 0.026713 2 Atom -0.005063 -0.000695 0.005757 3 Atom -0.001112 -0.001609 0.002721 4 Atom -0.003979 0.000160 0.003819 5 Atom -0.005406 0.007025 -0.001619 6 Atom 0.003006 0.000125 -0.003130 7 Atom 0.004451 0.005096 -0.009547 8 Atom 0.003236 -0.000997 -0.002239 9 Atom 0.005644 -0.002394 -0.003249 10 Atom 0.006338 -0.003028 -0.003309 11 Atom 0.003120 -0.001523 -0.001597 12 Atom 0.002513 -0.001078 -0.001435 13 Atom 0.002099 -0.000549 -0.001550 14 Atom 0.001636 -0.000683 -0.000953 15 Atom 0.002205 -0.001119 -0.001086 16 Atom 0.047691 -0.365944 0.318253 17 Atom -0.218240 -0.657325 0.875565 18 Atom -0.032969 0.052990 -0.020022 19 Atom -0.362459 -0.121697 0.484156 20 Atom -0.517390 -0.478634 0.996023 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001074 0.002912 0.001166 2 Atom -0.001052 0.001676 -0.002977 3 Atom -0.000293 -0.002939 -0.002393 4 Atom -0.000840 -0.000148 -0.003624 5 Atom -0.010126 0.001728 -0.015621 6 Atom 0.004599 -0.004727 -0.001980 7 Atom -0.007371 0.010255 -0.006025 8 Atom -0.000215 0.003865 0.004480 9 Atom 0.002669 -0.001486 0.000325 10 Atom -0.000300 -0.000354 0.000180 11 Atom 0.001668 -0.002843 -0.000673 12 Atom 0.000842 -0.000319 -0.000220 13 Atom 0.001513 -0.000039 0.000118 14 Atom 0.000485 -0.000034 0.000024 15 Atom 0.000629 0.001191 0.000351 16 Atom -0.247347 0.606004 -0.275643 17 Atom -0.197562 0.932065 -0.335327 18 Atom -0.033300 -0.012783 0.042586 19 Atom -0.211293 0.388237 -0.576215 20 Atom -0.268434 0.652760 -0.689750 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0163 -2.191 -0.782 -0.731 0.9760 0.2058 -0.0716 1 C(13) Bbb -0.0106 -1.425 -0.508 -0.475 -0.2073 0.9782 -0.0144 Bcc 0.0269 3.615 1.290 1.206 0.0671 0.0289 0.9973 Baa -0.0054 -2.885 -1.030 -0.962 0.9826 0.1516 -0.1071 2 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 -0.1000 0.9184 0.3829 Bcc 0.0072 3.857 1.376 1.287 0.1564 -0.3655 0.9176 Baa -0.0038 -2.041 -0.728 -0.681 0.6070 0.6187 0.4987 3 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 -0.6832 0.7268 -0.0702 Bcc 0.0049 2.629 0.938 0.877 -0.4060 -0.2981 0.8639 Baa -0.0043 -2.280 -0.814 -0.761 0.9405 0.3033 0.1530 4 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 -0.3383 0.7943 0.5047 Bcc 0.0061 3.233 1.154 1.078 0.0316 -0.5264 0.8496 Baa -0.0162 -2.173 -0.775 -0.725 0.4877 0.6237 0.6108 5 C(13) Bbb -0.0058 -0.780 -0.278 -0.260 0.8116 -0.0662 -0.5805 Bcc 0.0220 2.953 1.054 0.985 -0.3216 0.7788 -0.5385 Baa -0.0058 -3.070 -1.096 -1.024 0.5203 -0.1224 0.8451 6 H(1) Bbb -0.0028 -1.484 -0.529 -0.495 -0.3831 0.8511 0.3591 Bcc 0.0085 4.554 1.625 1.519 0.7632 0.5106 -0.3960 Baa -0.0152 -2.036 -0.727 -0.679 -0.4270 0.1114 0.8973 7 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 0.5965 0.7805 0.1869 Bcc 0.0172 2.302 0.821 0.768 0.6796 -0.6151 0.3998 Baa -0.0071 -3.787 -1.351 -1.263 -0.2978 -0.5719 0.7644 8 H(1) Bbb 0.0012 0.640 0.228 0.213 -0.5668 0.7502 0.3404 Bcc 0.0059 3.147 1.123 1.050 0.7681 0.3319 0.5476 Baa -0.0041 -0.544 -0.194 -0.182 0.2792 -0.5956 0.7532 9 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 -0.1286 0.7541 0.6440 Bcc 0.0066 0.890 0.317 0.297 0.9516 0.2767 -0.1340 Baa -0.0034 -1.814 -0.647 -0.605 0.0200 -0.4212 0.9067 10 H(1) Bbb -0.0030 -1.579 -0.564 -0.527 0.0453 0.9064 0.4200 Bcc 0.0064 3.394 1.211 1.132 0.9988 -0.0326 -0.0372 Baa -0.0029 -1.570 -0.560 -0.524 0.4451 -0.1010 0.8898 11 H(1) Bbb -0.0020 -1.073 -0.383 -0.358 -0.1967 0.9583 0.2072 Bcc 0.0050 2.643 0.943 0.882 0.8736 0.2672 -0.4067 Baa -0.0015 -0.207 -0.074 -0.069 -0.0279 0.4689 0.8828 12 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 -0.2344 0.8555 -0.4617 Bcc 0.0027 0.367 0.131 0.122 0.9717 0.2198 -0.0861 Baa -0.0016 -0.850 -0.303 -0.283 0.1323 -0.2987 0.9451 13 H(1) Bbb -0.0012 -0.637 -0.227 -0.212 -0.3916 0.8602 0.3267 Bcc 0.0028 1.486 0.530 0.496 0.9106 0.4133 0.0032 Baa -0.0010 -0.511 -0.182 -0.171 0.0431 -0.1619 0.9859 14 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 -0.1922 0.9670 0.1672 Bcc 0.0017 0.925 0.330 0.309 0.9804 0.1966 -0.0106 Baa -0.0015 -0.820 -0.293 -0.274 -0.2090 -0.4245 0.8810 15 H(1) Bbb -0.0012 -0.632 -0.225 -0.211 -0.2907 0.8871 0.3585 Bcc 0.0027 1.452 0.518 0.484 0.9337 0.1811 0.3088 Baa -0.4820 34.874 12.444 11.633 0.4782 0.8762 -0.0603 16 O(17) Bbb -0.4290 31.045 11.078 10.355 -0.6376 0.3936 0.6622 Bcc 0.9110 -65.919 -23.522 -21.988 0.6040 -0.2782 0.7469 Baa -0.7529 54.480 19.440 18.173 0.8689 0.1845 -0.4593 17 O(17) Bbb -0.7273 52.625 18.778 17.554 -0.0752 0.9664 0.2459 Bcc 1.4802 -107.105 -38.218 -35.726 0.4892 -0.1791 0.8536 Baa -0.0448 -23.896 -8.527 -7.971 0.8807 0.4061 -0.2437 18 H(1) Bbb -0.0387 -20.636 -7.363 -6.883 0.3726 -0.2762 0.8859 Bcc 0.0835 44.531 15.890 14.854 -0.2925 0.8711 0.3946 Baa -0.5157 37.316 13.315 12.447 0.8789 -0.1766 -0.4431 19 O(17) Bbb -0.4620 33.432 11.929 11.152 0.3599 0.8551 0.3731 Bcc 0.9777 -70.748 -25.245 -23.599 0.3130 -0.4874 0.8152 Baa -0.7679 55.562 19.826 18.533 0.8254 0.5577 -0.0874 20 O(17) Bbb -0.7457 53.960 19.254 17.999 -0.4593 0.7535 0.4705 Bcc 1.5136 -109.522 -39.080 -36.533 0.3282 -0.3482 0.8781 --------------------------------------------------------------------------------- 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 -0.000928520 0.000157960 -0.001184449 2 1 -0.002492758 -0.002067563 -0.000906314 3 1 0.002200646 -0.000825516 -0.002869432 4 1 -0.001672491 0.003447018 -0.001481745 5 6 0.004977692 -0.001237827 -0.004425677 6 1 0.001505987 0.002831599 0.000404119 7 6 0.002335199 0.004815032 0.003109408 8 1 0.000161547 -0.000773602 0.003011381 9 6 0.000783527 -0.000423021 -0.000624682 10 1 0.001347356 -0.003812206 0.000217693 11 1 0.000662450 0.000385044 -0.003649449 12 6 0.000501254 0.000441340 0.000380089 13 1 -0.000426648 0.003900446 -0.000089477 14 1 0.004086789 -0.000250371 -0.001116036 15 1 0.000451041 -0.000619402 0.004045551 16 8 0.005282492 0.016179503 0.001846063 17 8 -0.015293177 -0.006041037 0.008295848 18 1 -0.000240350 -0.001735346 -0.000374684 19 8 0.014600821 -0.005839879 -0.008602517 20 8 -0.017842855 -0.008532173 0.004014309 ------------------------------------------------------------------- Cartesian Forces: Max 0.017842855 RMS 0.005156042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021264908 RMS 0.003914143 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.29760 0.00136 0.00184 0.00290 0.00689 Eigenvalues --- 0.01005 0.01171 0.03389 0.03543 0.03783 Eigenvalues --- 0.03843 0.04154 0.04355 0.04446 0.04513 Eigenvalues --- 0.04576 0.05326 0.05790 0.06169 0.07074 Eigenvalues --- 0.07495 0.09345 0.10462 0.11581 0.12083 Eigenvalues --- 0.12203 0.13026 0.13874 0.14774 0.15531 Eigenvalues --- 0.16069 0.16485 0.17524 0.19316 0.20913 Eigenvalues --- 0.21385 0.22775 0.24195 0.26411 0.26983 Eigenvalues --- 0.28445 0.29990 0.30726 0.32446 0.32604 Eigenvalues --- 0.32747 0.32912 0.33227 0.33315 0.33482 Eigenvalues --- 0.33653 0.33714 0.34370 0.35963 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.59635 -0.58265 0.35042 -0.34882 0.13660 R7 A33 A31 A32 D45 1 -0.11644 0.05979 -0.04932 -0.04593 0.04498 RFO step: Lambda0=4.564030820D-06 Lambda=-4.66704766D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02551268 RMS(Int)= 0.00010094 Iteration 2 RMS(Cart)= 0.00014030 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 -0.00326 0.00000 -0.00950 -0.00950 2.05343 R2 2.07021 -0.00365 0.00000 -0.01093 -0.01093 2.05928 R3 2.06705 -0.00409 0.00000 -0.01169 -0.01169 2.05535 R4 2.88984 -0.00698 0.00000 -0.01771 -0.01771 2.87213 R5 2.06940 -0.00314 0.00000 -0.00967 -0.00967 2.05973 R6 2.95329 -0.00776 0.00000 -0.01460 -0.01464 2.93864 R7 2.71634 -0.01128 0.00000 -0.03708 -0.03712 2.67923 R8 2.07583 -0.00301 0.00000 -0.00677 -0.00677 2.06906 R9 2.89841 -0.00733 0.00000 -0.02220 -0.02220 2.87621 R10 2.71172 -0.01064 0.00000 -0.03556 -0.03560 2.67613 R11 2.07084 -0.00404 0.00000 -0.01159 -0.01159 2.05925 R12 2.07383 -0.00368 0.00000 -0.01038 -0.01038 2.06345 R13 2.89945 -0.00655 0.00000 -0.02061 -0.02061 2.87884 R14 2.07181 -0.00387 0.00000 -0.01141 -0.01141 2.06040 R15 2.06971 -0.00423 0.00000 -0.01242 -0.01242 2.05729 R16 2.07209 -0.00407 0.00000 -0.01168 -0.01168 2.06041 R17 2.63072 -0.01937 0.00000 -0.05741 -0.05739 2.57333 R18 2.24021 -0.00775 0.00000 -0.02553 -0.02548 2.21473 R19 2.29381 -0.00615 0.00000 -0.03032 -0.03027 2.26354 R20 2.62471 -0.02126 0.00000 -0.05879 -0.05877 2.56594 A1 1.88568 0.00072 0.00000 0.00150 0.00149 1.88716 A2 1.90254 0.00065 0.00000 0.00189 0.00189 1.90443 A3 1.95145 -0.00098 0.00000 -0.00370 -0.00370 1.94775 A4 1.89695 0.00054 0.00000 0.00234 0.00234 1.89928 A5 1.91506 -0.00068 0.00000 -0.00364 -0.00365 1.91141 A6 1.91125 -0.00019 0.00000 0.00180 0.00180 1.91305 A7 1.91680 0.00074 0.00000 -0.00113 -0.00124 1.91555 A8 1.99388 -0.00217 0.00000 -0.01576 -0.01578 1.97810 A9 1.95009 0.00097 0.00000 0.00504 0.00503 1.95512 A10 1.88128 0.00042 0.00000 -0.00123 -0.00129 1.87999 A11 1.75803 -0.00019 0.00000 0.01468 0.01468 1.77271 A12 1.94761 0.00052 0.00000 0.00192 0.00188 1.94949 A13 1.88588 -0.00015 0.00000 -0.00686 -0.00687 1.87901 A14 1.97392 -0.00123 0.00000 -0.00970 -0.00968 1.96424 A15 1.95901 0.00019 0.00000 -0.00034 -0.00036 1.95866 A16 1.93001 0.00078 0.00000 0.00307 0.00297 1.93299 A17 1.87484 0.00046 0.00000 0.00600 0.00597 1.88081 A18 1.83807 0.00007 0.00000 0.00903 0.00905 1.84712 A19 1.87270 0.00056 0.00000 0.00292 0.00293 1.87563 A20 1.91330 0.00033 0.00000 -0.00283 -0.00284 1.91046 A21 1.97649 -0.00194 0.00000 -0.00533 -0.00533 1.97115 A22 1.86000 -0.00010 0.00000 0.00177 0.00177 1.86177 A23 1.91030 0.00068 0.00000 0.00260 0.00260 1.91290 A24 1.92668 0.00058 0.00000 0.00136 0.00134 1.92802 A25 1.96350 -0.00073 0.00000 -0.00307 -0.00307 1.96042 A26 1.92152 -0.00006 0.00000 0.00338 0.00339 1.92491 A27 1.94153 -0.00064 0.00000 -0.00404 -0.00404 1.93749 A28 1.87313 0.00047 0.00000 0.00115 0.00116 1.87429 A29 1.88057 0.00056 0.00000 0.00027 0.00025 1.88082 A30 1.88027 0.00049 0.00000 0.00265 0.00265 1.88293 A31 1.97505 -0.00186 0.00000 -0.00233 -0.00238 1.97267 A32 1.91050 0.00072 0.00000 0.00984 0.00990 1.92039 A33 1.96305 -0.00148 0.00000 -0.00027 -0.00033 1.96272 A34 1.87713 0.00061 0.00000 0.00671 0.00676 1.88389 A35 3.13453 0.00088 0.00000 -0.00658 -0.00654 3.12799 A36 3.14392 -0.00121 0.00000 0.00309 0.00306 3.14698 D1 3.03268 0.00040 0.00000 0.00189 0.00188 3.03456 D2 -1.13463 -0.00002 0.00000 -0.01149 -0.01146 -1.14608 D3 1.09715 -0.00030 0.00000 -0.01785 -0.01788 1.07928 D4 -1.15859 0.00021 0.00000 -0.00104 -0.00104 -1.15963 D5 0.95729 -0.00020 0.00000 -0.01441 -0.01438 0.94291 D6 -3.09412 -0.00049 0.00000 -0.02078 -0.02080 -3.11492 D7 0.92213 0.00035 0.00000 0.00071 0.00070 0.92283 D8 3.03801 -0.00006 0.00000 -0.01267 -0.01264 3.02537 D9 -1.01340 -0.00035 0.00000 -0.01904 -0.01906 -1.03246 D10 2.64100 -0.00012 0.00000 0.00523 0.00519 2.64620 D11 -1.49979 -0.00006 0.00000 -0.00220 -0.00219 -1.50197 D12 0.57694 -0.00070 0.00000 0.00243 0.00245 0.57939 D13 -1.50678 -0.00031 0.00000 -0.00760 -0.00761 -1.51440 D14 0.63561 -0.00025 0.00000 -0.01503 -0.01500 0.62062 D15 2.71234 -0.00089 0.00000 -0.01040 -0.01036 2.70198 D16 0.40796 -0.00007 0.00000 0.00998 0.00995 0.41791 D17 2.55036 0.00000 0.00000 0.00255 0.00257 2.55292 D18 -1.65610 -0.00064 0.00000 0.00717 0.00720 -1.64890 D19 -1.29998 0.00071 0.00000 0.00624 0.00628 -1.29370 D20 2.94889 -0.00043 0.00000 -0.00246 -0.00248 2.94641 D21 0.95632 -0.00101 0.00000 -0.00941 -0.00946 0.94687 D22 2.84286 0.00020 0.00000 0.00487 0.00486 2.84772 D23 0.82961 -0.00016 0.00000 0.00265 0.00264 0.83225 D24 -1.33043 0.00023 0.00000 0.00683 0.00681 -1.32362 D25 -1.32265 -0.00029 0.00000 -0.00854 -0.00856 -1.33121 D26 2.94728 -0.00065 0.00000 -0.01076 -0.01077 2.93651 D27 0.78725 -0.00026 0.00000 -0.00658 -0.00661 0.78065 D28 0.69751 0.00066 0.00000 0.00495 0.00499 0.70250 D29 -1.31574 0.00031 0.00000 0.00273 0.00277 -1.31297 D30 2.80741 0.00069 0.00000 0.00691 0.00694 2.81435 D31 1.08053 -0.00010 0.00000 -0.00539 -0.00542 1.07511 D32 -0.99005 -0.00032 0.00000 -0.00060 -0.00058 -0.99063 D33 -3.04779 -0.00147 0.00000 -0.01151 -0.01153 -3.05932 D34 1.07490 -0.00026 0.00000 -0.00376 -0.00376 1.07115 D35 -3.11998 -0.00018 0.00000 -0.00200 -0.00200 -3.12198 D36 -1.03693 -0.00001 0.00000 0.00094 0.00093 -1.03599 D37 -3.11978 -0.00034 0.00000 -0.00172 -0.00171 -3.12149 D38 -1.03147 -0.00027 0.00000 0.00005 0.00005 -1.03143 D39 1.05158 -0.00010 0.00000 0.00298 0.00298 1.05456 D40 -1.07778 0.00029 0.00000 0.00279 0.00280 -1.07499 D41 1.01052 0.00036 0.00000 0.00455 0.00456 1.01507 D42 3.09357 0.00053 0.00000 0.00749 0.00749 3.10106 D43 -0.17078 -0.00030 0.00000 0.00421 0.00418 -0.16660 D44 -0.21816 -0.00006 0.00000 -0.00593 -0.00594 -0.22410 D45 -0.24724 -0.00077 0.00000 0.00148 0.00147 -0.24577 Item Value Threshold Converged? Maximum Force 0.021265 0.000450 NO RMS Force 0.003914 0.000300 NO Maximum Displacement 0.079821 0.001800 NO RMS Displacement 0.025503 0.001200 NO Predicted change in Energy=-2.372567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773764 -0.786584 1.672267 2 1 0 1.574329 -0.052429 1.701740 3 1 0 -0.003543 -0.468637 2.366675 4 1 0 1.161512 -1.749617 1.996604 5 6 0 0.185602 -0.917238 0.276923 6 1 0 -0.536051 -1.733823 0.256326 7 6 0 -0.541363 0.369044 -0.208073 8 1 0 -0.473697 0.396926 -1.300525 9 6 0 -1.993696 0.424070 0.243871 10 1 0 -2.331546 1.454260 0.134200 11 1 0 -2.052798 0.186617 1.308029 12 6 0 -2.900831 -0.499499 -0.559198 13 1 0 -2.613783 -1.547066 -0.464332 14 1 0 -3.929671 -0.411552 -0.214300 15 1 0 -2.879878 -0.243501 -1.618835 16 8 0 1.146519 -1.363151 -0.665371 17 8 0 2.045771 -0.398965 -1.006029 18 1 0 1.706986 0.636535 -0.574161 19 8 0 0.063938 1.547396 0.292492 20 8 0 1.349346 1.686621 -0.122308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086626 0.000000 3 H 1.089724 1.762115 0.000000 4 H 1.087647 1.771386 1.770654 0.000000 5 C 1.519864 2.169461 2.145712 2.145357 0.000000 6 H 2.148899 3.061048 2.517506 2.431159 1.089963 7 C 2.569185 2.881177 2.760487 3.499872 1.555063 8 H 3.434289 3.661957 3.797183 4.260588 2.156396 9 C 3.341382 3.883715 3.043671 4.213351 2.559207 10 H 4.126739 4.470252 3.755140 5.092625 3.461272 11 H 3.011518 3.656255 2.397819 3.815092 2.700390 12 C 4.308654 5.033764 4.117762 4.959592 3.224853 13 H 4.076624 4.946321 3.998870 4.511107 2.963562 14 H 5.081543 5.839024 4.698848 5.709523 4.175224 15 H 4.947260 5.559018 4.920191 5.627842 3.666741 16 O 2.436376 2.739385 3.363942 2.689924 1.417786 17 O 2.990238 2.770263 3.947110 3.409102 2.318362 18 H 2.818263 2.381595 3.577126 3.549661 2.335201 19 O 2.802694 2.612796 2.893299 3.870266 2.467684 20 O 3.109427 2.530230 3.559562 4.041386 2.879890 6 7 8 9 10 6 H 0.000000 7 C 2.153543 0.000000 8 H 2.639653 1.094900 0.000000 9 C 2.604110 1.522023 2.167093 0.000000 10 H 3.660955 2.121226 2.574489 1.089707 0.000000 11 H 2.663586 2.148553 3.056524 1.091929 1.749998 12 C 2.789413 2.538651 2.691491 1.523416 2.149898 13 H 2.207079 2.834091 3.009700 2.184362 3.073411 14 H 3.672404 3.477068 3.711776 2.157819 2.481272 15 H 3.351241 2.798948 2.510214 2.168096 2.501238 16 O 1.953961 2.461415 2.475155 3.725833 4.546873 17 O 3.168785 2.814220 2.658551 4.307776 4.888299 18 H 3.367421 2.293610 2.310930 3.795967 4.180932 19 O 3.335820 1.416146 2.037238 2.344800 2.402514 20 O 3.923968 2.306110 2.524875 3.592221 3.697127 11 12 13 14 15 11 H 0.000000 12 C 2.162511 0.000000 13 H 2.541972 1.090317 0.000000 14 H 2.489567 1.088670 1.755981 0.000000 15 H 3.071741 1.090322 1.761523 1.761541 0.000000 16 O 4.065921 4.139832 3.770161 5.184275 4.286558 17 O 4.742999 4.967761 4.829392 6.027679 4.966057 18 H 4.228598 4.745817 4.842440 5.744553 4.785930 19 O 2.713597 3.702029 4.161571 4.476967 3.940373 20 O 3.983774 4.799375 5.126413 5.681445 4.883779 16 17 18 19 20 16 O 0.000000 17 O 1.361749 0.000000 18 H 2.078746 1.171983 0.000000 19 O 3.249734 3.066291 2.068904 0.000000 20 O 3.104379 2.369735 1.197815 1.357834 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779439 -0.757348 1.682323 2 1 0 1.580131 -0.022954 1.700042 3 1 0 0.002359 -0.428387 2.371838 4 1 0 1.167112 -1.715225 2.021672 5 6 0 0.190902 -0.909839 0.289355 6 1 0 -0.530888 -1.726527 0.281787 7 6 0 -0.535976 0.368775 -0.215634 8 1 0 -0.468582 0.379457 -1.308407 9 6 0 -1.988186 0.431146 0.235752 10 1 0 -2.325896 1.459539 0.109973 11 1 0 -2.047057 0.210473 1.303529 12 6 0 -2.895675 -0.504791 -0.552462 13 1 0 -2.608773 -1.550784 -0.441199 14 1 0 -3.924413 -0.411258 -0.208731 15 1 0 -2.874948 -0.265498 -1.615999 16 8 0 1.151508 -1.370681 -0.646049 17 8 0 2.050831 -0.412122 -1.002058 18 1 0 1.712324 0.630099 -0.586449 19 8 0 0.069644 1.554755 0.266180 20 8 0 1.354968 1.687224 -0.151081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476537 1.2406509 1.0599388 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.4841466416 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 = 520.4713521300 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007304 -0.000370 0.000800 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.828871089 A.U. after 20 cycles NFock= 20 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 0.000000683 0.000010713 0.000133622 2 1 0.000071693 -0.000017719 -0.000076086 3 1 0.000043329 0.000062648 -0.000003867 4 1 -0.000059670 -0.000028612 0.000029651 5 6 -0.000345489 -0.000240001 0.000144210 6 1 -0.000065295 0.000039684 0.000079523 7 6 -0.000328739 -0.000154879 -0.000057318 8 1 0.000001184 -0.000078018 -0.000015959 9 6 -0.000105955 0.000021811 0.000026829 10 1 -0.000008465 0.000016913 0.000001231 11 1 0.000008483 -0.000021941 -0.000012718 12 6 -0.000095699 -0.000035390 -0.000013994 13 1 0.000048514 -0.000015673 0.000000025 14 1 -0.000023391 0.000003014 -0.000002158 15 1 0.000024915 -0.000010981 -0.000017592 16 8 -0.000671033 -0.001129795 0.000116261 17 8 0.001155811 0.001034196 -0.000541339 18 1 0.000148507 -0.000054171 -0.000025476 19 8 -0.001444078 0.000213699 0.000598808 20 8 0.001644694 0.000384505 -0.000363653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644694 RMS 0.000415518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831341 RMS 0.000268163 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.29759 0.00136 0.00144 0.00289 0.00689 Eigenvalues --- 0.01006 0.01165 0.03388 0.03539 0.03785 Eigenvalues --- 0.03843 0.04131 0.04353 0.04446 0.04502 Eigenvalues --- 0.04576 0.05312 0.05787 0.06164 0.07073 Eigenvalues --- 0.07493 0.09362 0.10461 0.11580 0.12084 Eigenvalues --- 0.12203 0.13031 0.13871 0.14778 0.15536 Eigenvalues --- 0.16068 0.16487 0.17525 0.19315 0.20934 Eigenvalues --- 0.21418 0.22768 0.24196 0.26447 0.27010 Eigenvalues --- 0.28447 0.29975 0.30704 0.32446 0.32621 Eigenvalues --- 0.32747 0.32913 0.33224 0.33308 0.33482 Eigenvalues --- 0.33641 0.33705 0.34370 0.38555 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.59624 0.58274 -0.35005 0.34921 -0.13656 R7 A33 A31 A32 D45 1 0.11650 -0.05981 0.04927 0.04599 -0.04498 RFO step: Lambda0=3.397434500D-09 Lambda=-3.65869664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01187868 RMS(Int)= 0.00018548 Iteration 2 RMS(Cart)= 0.00019129 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05343 0.00004 0.00000 0.00014 0.00014 2.05357 R2 2.05928 -0.00002 0.00000 -0.00012 -0.00012 2.05916 R3 2.05535 0.00001 0.00000 -0.00011 -0.00011 2.05525 R4 2.87213 0.00010 0.00000 0.00036 0.00036 2.87249 R5 2.05973 0.00001 0.00000 -0.00014 -0.00014 2.05959 R6 2.93864 0.00020 0.00000 0.00068 0.00068 2.93933 R7 2.67923 0.00057 0.00000 0.00141 0.00141 2.68064 R8 2.06906 0.00001 0.00000 -0.00002 -0.00002 2.06904 R9 2.87621 0.00014 0.00000 0.00024 0.00024 2.87645 R10 2.67613 0.00054 0.00000 0.00096 0.00096 2.67709 R11 2.05925 0.00002 0.00000 -0.00002 -0.00002 2.05923 R12 2.06345 -0.00001 0.00000 -0.00001 -0.00001 2.06343 R13 2.87884 0.00008 0.00000 0.00027 0.00027 2.87911 R14 2.06040 0.00003 0.00000 0.00003 0.00003 2.06043 R15 2.05729 0.00002 0.00000 -0.00004 -0.00004 2.05725 R16 2.06041 0.00001 0.00000 -0.00001 -0.00001 2.06040 R17 2.57333 0.00171 0.00000 0.00457 0.00457 2.57790 R18 2.21473 0.00012 0.00000 0.00116 0.00116 2.21589 R19 2.26354 0.00022 0.00000 0.00043 0.00043 2.26397 R20 2.56594 0.00183 0.00000 0.00543 0.00543 2.57136 A1 1.88716 0.00002 0.00000 -0.00074 -0.00074 1.88642 A2 1.90443 0.00003 0.00000 -0.00003 -0.00003 1.90440 A3 1.94775 -0.00010 0.00000 -0.00246 -0.00246 1.94529 A4 1.89928 -0.00001 0.00000 0.00094 0.00094 1.90022 A5 1.91141 0.00006 0.00000 0.00114 0.00114 1.91255 A6 1.91305 0.00000 0.00000 0.00120 0.00120 1.91426 A7 1.91555 0.00002 0.00000 0.00090 0.00090 1.91646 A8 1.97810 0.00005 0.00000 -0.00064 -0.00064 1.97746 A9 1.95512 -0.00010 0.00000 -0.00080 -0.00080 1.95431 A10 1.87999 -0.00008 0.00000 -0.00023 -0.00023 1.87976 A11 1.77271 0.00010 0.00000 0.00136 0.00137 1.77408 A12 1.94949 0.00002 0.00000 -0.00032 -0.00032 1.94917 A13 1.87901 -0.00004 0.00000 -0.00084 -0.00084 1.87817 A14 1.96424 -0.00002 0.00000 -0.00033 -0.00033 1.96391 A15 1.95866 -0.00001 0.00000 -0.00016 -0.00016 1.95849 A16 1.93299 -0.00001 0.00000 -0.00002 -0.00003 1.93296 A17 1.88081 0.00001 0.00000 0.00075 0.00075 1.88156 A18 1.84712 0.00008 0.00000 0.00068 0.00068 1.84780 A19 1.87563 0.00002 0.00000 0.00048 0.00048 1.87611 A20 1.91046 0.00001 0.00000 -0.00026 -0.00026 1.91020 A21 1.97115 -0.00005 0.00000 -0.00068 -0.00068 1.97047 A22 1.86177 0.00000 0.00000 0.00037 0.00037 1.86214 A23 1.91290 0.00002 0.00000 0.00042 0.00042 1.91332 A24 1.92802 0.00000 0.00000 -0.00025 -0.00025 1.92778 A25 1.96042 -0.00005 0.00000 -0.00055 -0.00055 1.95988 A26 1.92491 0.00003 0.00000 0.00033 0.00033 1.92524 A27 1.93749 0.00000 0.00000 -0.00015 -0.00015 1.93734 A28 1.87429 0.00002 0.00000 0.00036 0.00036 1.87464 A29 1.88082 0.00001 0.00000 -0.00028 -0.00028 1.88055 A30 1.88293 0.00000 0.00000 0.00032 0.00032 1.88324 A31 1.97267 0.00015 0.00000 -0.00016 -0.00016 1.97251 A32 1.92039 -0.00006 0.00000 -0.00053 -0.00053 1.91986 A33 1.96272 0.00014 0.00000 -0.00014 -0.00014 1.96258 A34 1.88389 -0.00003 0.00000 -0.00043 -0.00043 1.88345 A35 3.12799 -0.00008 0.00000 0.00051 0.00051 3.12850 A36 3.14698 0.00015 0.00000 0.00075 0.00075 3.14773 D1 3.03456 -0.00001 0.00000 -0.03308 -0.03308 3.00148 D2 -1.14608 -0.00007 0.00000 -0.03315 -0.03315 -1.17924 D3 1.07928 -0.00008 0.00000 -0.03482 -0.03482 1.04446 D4 -1.15963 -0.00001 0.00000 -0.03482 -0.03482 -1.19445 D5 0.94291 -0.00007 0.00000 -0.03489 -0.03489 0.90802 D6 -3.11492 -0.00009 0.00000 -0.03655 -0.03656 3.13171 D7 0.92283 0.00001 0.00000 -0.03225 -0.03224 0.89058 D8 3.02537 -0.00005 0.00000 -0.03232 -0.03232 2.99305 D9 -1.03246 -0.00006 0.00000 -0.03398 -0.03398 -1.06644 D10 2.64620 -0.00002 0.00000 -0.00380 -0.00380 2.64240 D11 -1.50197 -0.00008 0.00000 -0.00462 -0.00462 -1.50659 D12 0.57939 0.00000 0.00000 -0.00409 -0.00409 0.57530 D13 -1.51440 -0.00003 0.00000 -0.00322 -0.00322 -1.51762 D14 0.62062 -0.00008 0.00000 -0.00405 -0.00405 0.61657 D15 2.70198 -0.00001 0.00000 -0.00352 -0.00352 2.69847 D16 0.41791 0.00006 0.00000 -0.00189 -0.00189 0.41602 D17 2.55292 0.00000 0.00000 -0.00272 -0.00271 2.55021 D18 -1.64890 0.00008 0.00000 -0.00218 -0.00218 -1.65108 D19 -1.29370 0.00007 0.00000 0.00059 0.00058 -1.29312 D20 2.94641 0.00004 0.00000 -0.00088 -0.00088 2.94553 D21 0.94687 0.00007 0.00000 -0.00121 -0.00121 0.94565 D22 2.84772 0.00004 0.00000 -0.00052 -0.00053 2.84719 D23 0.83225 0.00002 0.00000 -0.00109 -0.00109 0.83116 D24 -1.32362 0.00005 0.00000 -0.00009 -0.00009 -1.32371 D25 -1.33121 -0.00003 0.00000 -0.00184 -0.00184 -1.33305 D26 2.93651 -0.00005 0.00000 -0.00241 -0.00241 2.93410 D27 0.78065 -0.00002 0.00000 -0.00141 -0.00141 0.77923 D28 0.70250 0.00001 0.00000 -0.00058 -0.00058 0.70191 D29 -1.31297 0.00000 0.00000 -0.00115 -0.00115 -1.31412 D30 2.81435 0.00003 0.00000 -0.00015 -0.00015 2.81420 D31 1.07511 -0.00003 0.00000 -0.00160 -0.00160 1.07351 D32 -0.99063 0.00001 0.00000 -0.00095 -0.00095 -0.99158 D33 -3.05932 -0.00002 0.00000 -0.00164 -0.00165 -3.06096 D34 1.07115 -0.00002 0.00000 0.00034 0.00035 1.07149 D35 -3.12198 -0.00001 0.00000 0.00066 0.00066 -3.12131 D36 -1.03599 0.00001 0.00000 0.00118 0.00118 -1.03481 D37 -3.12149 -0.00001 0.00000 0.00080 0.00080 -3.12069 D38 -1.03143 0.00000 0.00000 0.00112 0.00112 -1.03031 D39 1.05456 0.00002 0.00000 0.00164 0.00164 1.05620 D40 -1.07499 0.00000 0.00000 0.00136 0.00136 -1.07362 D41 1.01507 0.00001 0.00000 0.00168 0.00168 1.01676 D42 3.10106 0.00003 0.00000 0.00220 0.00220 3.10326 D43 -0.16660 0.00010 0.00000 0.00466 0.00466 -0.16194 D44 -0.22410 -0.00002 0.00000 -0.00660 -0.00660 -0.23070 D45 -0.24577 0.00009 0.00000 0.00405 0.00405 -0.24172 Item Value Threshold Converged? Maximum Force 0.001831 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.066688 0.001800 NO RMS Displacement 0.011878 0.001200 NO Predicted change in Energy=-1.848996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776601 -0.785849 1.671197 2 1 0 1.598953 -0.075670 1.688570 3 1 0 0.010634 -0.433347 2.361414 4 1 0 1.135857 -1.755070 2.009426 5 6 0 0.184769 -0.917269 0.277271 6 1 0 -0.537220 -1.733493 0.258076 7 6 0 -0.543219 0.369568 -0.205876 8 1 0 -0.474711 0.398602 -1.298236 9 6 0 -1.996147 0.421669 0.244934 10 1 0 -2.335579 1.451607 0.137925 11 1 0 -2.055706 0.180673 1.308261 12 6 0 -2.900632 -0.501625 -0.561706 13 1 0 -2.611645 -1.548807 -0.468329 14 1 0 -3.930295 -0.416056 -0.218736 15 1 0 -2.877627 -0.243672 -1.620819 16 8 0 1.145045 -1.362067 -0.667327 17 8 0 2.044068 -0.394898 -1.009803 18 1 0 1.706669 0.639348 -0.572218 19 8 0 0.061107 1.547817 0.297545 20 8 0 1.349990 1.687947 -0.115572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086700 0.000000 3 H 1.089662 1.761650 0.000000 4 H 1.087590 1.771380 1.771150 0.000000 5 C 1.520055 2.167941 2.146662 2.146355 0.000000 6 H 2.149667 3.059073 2.532697 2.422165 1.089890 7 C 2.569108 2.894143 2.746344 3.498706 1.555425 8 H 3.433110 3.666883 3.784275 4.262964 2.156074 9 C 3.343719 3.905915 3.039360 4.202508 2.559336 10 H 4.128292 4.496400 3.741880 5.082928 3.461668 11 H 3.014606 3.683325 2.399148 3.798000 2.699657 12 C 4.311459 5.048905 4.126107 4.947231 3.224336 13 H 4.079202 4.954945 4.015973 4.497287 2.962211 14 H 5.085614 5.858862 4.710456 5.694169 4.175044 15 H 4.948203 5.569565 4.923028 5.618813 3.665345 16 O 2.436488 2.722334 3.364919 2.705466 1.418534 17 O 2.991166 2.753407 3.937186 3.433753 2.320866 18 H 2.815870 2.373608 3.554350 3.567065 2.336850 19 O 2.800865 2.633559 2.861313 3.872297 2.468269 20 O 3.104993 2.535204 3.525510 4.051646 2.880836 6 7 8 9 10 6 H 0.000000 7 C 2.153637 0.000000 8 H 2.640426 1.094891 0.000000 9 C 2.602569 1.522151 2.167181 0.000000 10 H 3.659698 2.121688 2.575695 1.089695 0.000000 11 H 2.659459 2.148468 3.056284 1.091921 1.750225 12 C 2.788415 2.538304 2.690349 1.523560 2.150321 13 H 2.205677 2.833271 3.007928 2.184115 3.073473 14 H 3.670960 3.477018 3.710802 2.158172 2.481631 15 H 3.350719 2.797783 2.508103 2.168115 2.502193 16 O 1.955593 2.462058 2.474189 3.725724 4.547519 17 O 3.172129 2.815095 2.656517 4.308652 4.889597 18 H 3.369689 2.295427 2.311597 3.798153 4.183758 19 O 3.335648 1.416656 2.038213 2.345905 2.403921 20 O 3.925230 2.308792 2.527971 3.595838 3.701828 11 12 13 14 15 11 H 0.000000 12 C 2.162454 0.000000 13 H 2.540952 1.090331 0.000000 14 H 2.490360 1.088649 1.756206 0.000000 15 H 3.071667 1.090316 1.761351 1.761722 0.000000 16 O 4.065440 4.137513 3.766588 5.182205 4.282738 17 O 4.744771 4.966109 4.827045 6.026546 4.961783 18 H 4.231082 4.746489 4.842174 5.745798 4.784878 19 O 2.715056 3.702758 4.161639 4.478240 3.940268 20 O 3.987222 4.802192 5.127920 5.684970 4.885659 16 17 18 19 20 16 O 0.000000 17 O 1.364166 0.000000 18 H 2.080897 1.172597 0.000000 19 O 3.251665 3.068458 2.071153 0.000000 20 O 3.106288 2.370577 1.198042 1.360706 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782827 -0.747545 1.684975 2 1 0 1.606432 -0.038607 1.685889 3 1 0 0.018120 -0.378502 2.367904 4 1 0 1.140708 -1.709674 2.044254 5 6 0 0.189468 -0.908742 0.294828 6 1 0 -0.533961 -1.723917 0.294351 7 6 0 -0.536726 0.368367 -0.216034 8 1 0 -0.469185 0.373096 -1.308830 9 6 0 -1.989140 0.432997 0.234810 10 1 0 -2.326875 1.460910 0.105332 11 1 0 -2.048128 0.215700 1.303264 12 6 0 -2.895985 -0.506329 -0.550386 13 1 0 -2.608736 -1.551695 -0.434111 14 1 0 -3.925177 -0.411374 -0.208475 15 1 0 -2.873517 -0.271923 -1.614970 16 8 0 1.148086 -1.376032 -0.640550 17 8 0 2.048474 -0.418266 -1.005153 18 1 0 1.713287 0.626005 -0.590267 19 8 0 0.070123 1.556403 0.260642 20 8 0 1.358862 1.685082 -0.156626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1461973 1.2401122 1.0596967 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.2951398124 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 = 520.2823414391 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002435 -0.000375 0.000505 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.828885024 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 -0.000009120 -0.000016056 0.000026654 2 1 0.000006870 0.000049131 -0.000013450 3 1 -0.000005583 -0.000031731 0.000036828 4 1 0.000029750 -0.000008403 -0.000007000 5 6 0.000009436 0.000107475 0.000053287 6 1 0.000011044 -0.000024492 -0.000039210 7 6 0.000038741 -0.000062247 -0.000074337 8 1 0.000004825 0.000033967 -0.000005685 9 6 0.000013101 0.000002827 0.000017719 10 1 -0.000004420 0.000017761 -0.000004382 11 1 -0.000011108 0.000009959 0.000021578 12 6 0.000010807 -0.000001176 -0.000013261 13 1 0.000001939 -0.000018670 0.000002159 14 1 -0.000017221 0.000002417 0.000006635 15 1 -0.000010705 0.000007038 -0.000017053 16 8 0.000108512 0.000116715 -0.000075232 17 8 -0.000127582 -0.000186576 0.000067512 18 1 -0.000031998 -0.000027078 0.000001142 19 8 0.000292790 0.000039031 -0.000082083 20 8 -0.000310079 -0.000009892 0.000098181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310079 RMS 0.000073854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326053 RMS 0.000044445 Search for a saddle point. Step number 3 out of a maximum of 111 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 --- -0.29759 0.00136 0.00175 0.00289 0.00690 Eigenvalues --- 0.01006 0.01165 0.03389 0.03541 0.03786 Eigenvalues --- 0.03844 0.04143 0.04353 0.04446 0.04506 Eigenvalues --- 0.04576 0.05317 0.05788 0.06164 0.07073 Eigenvalues --- 0.07495 0.09362 0.10461 0.11580 0.12084 Eigenvalues --- 0.12202 0.13033 0.13870 0.14777 0.15536 Eigenvalues --- 0.16069 0.16487 0.17526 0.19314 0.20933 Eigenvalues --- 0.21417 0.22771 0.24195 0.26450 0.27010 Eigenvalues --- 0.28447 0.29985 0.30716 0.32446 0.32624 Eigenvalues --- 0.32747 0.32913 0.33225 0.33312 0.33482 Eigenvalues --- 0.33647 0.33708 0.34373 0.38387 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.59619 0.58279 -0.35001 0.34928 -0.13647 R7 A33 A31 A32 D45 1 0.11657 -0.05972 0.04923 0.04592 -0.04521 RFO step: Lambda0=5.033957889D-09 Lambda=-2.55879032D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358199 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00004 0.00000 0.00004 0.00004 2.05361 R2 2.05916 0.00002 0.00000 0.00004 0.00004 2.05920 R3 2.05525 0.00002 0.00000 0.00007 0.00007 2.05532 R4 2.87249 0.00005 0.00000 0.00005 0.00005 2.87253 R5 2.05959 0.00001 0.00000 0.00006 0.00006 2.05965 R6 2.93933 0.00000 0.00000 -0.00008 -0.00008 2.93925 R7 2.68064 -0.00002 0.00000 0.00015 0.00015 2.68080 R8 2.06904 0.00001 0.00000 0.00001 0.00001 2.06905 R9 2.87645 0.00002 0.00000 0.00007 0.00007 2.87652 R10 2.67709 -0.00001 0.00000 0.00013 0.00013 2.67722 R11 2.05923 0.00002 0.00000 0.00005 0.00005 2.05928 R12 2.06343 0.00002 0.00000 0.00003 0.00003 2.06347 R13 2.87911 0.00003 0.00000 0.00007 0.00007 2.87918 R14 2.06043 0.00002 0.00000 0.00005 0.00005 2.06048 R15 2.05725 0.00002 0.00000 0.00006 0.00006 2.05731 R16 2.06040 0.00002 0.00000 0.00005 0.00005 2.06044 R17 2.57790 -0.00025 0.00000 -0.00053 -0.00053 2.57737 R18 2.21589 0.00002 0.00000 0.00009 0.00009 2.21598 R19 2.26397 0.00003 0.00000 0.00006 0.00006 2.26403 R20 2.57136 -0.00033 0.00000 -0.00065 -0.00065 2.57071 A1 1.88642 0.00000 0.00000 0.00031 0.00031 1.88672 A2 1.90440 0.00001 0.00000 0.00009 0.00009 1.90449 A3 1.94529 -0.00004 0.00000 0.00040 0.00040 1.94569 A4 1.90022 -0.00002 0.00000 -0.00028 -0.00028 1.89994 A5 1.91255 0.00004 0.00000 -0.00004 -0.00004 1.91251 A6 1.91426 0.00000 0.00000 -0.00048 -0.00048 1.91378 A7 1.91646 0.00001 0.00000 -0.00005 -0.00005 1.91641 A8 1.97746 0.00003 0.00000 0.00052 0.00052 1.97798 A9 1.95431 -0.00001 0.00000 0.00002 0.00002 1.95434 A10 1.87976 0.00001 0.00000 0.00011 0.00011 1.87987 A11 1.77408 -0.00003 0.00000 -0.00052 -0.00052 1.77355 A12 1.94917 -0.00001 0.00000 -0.00019 -0.00019 1.94898 A13 1.87817 0.00001 0.00000 0.00019 0.00019 1.87836 A14 1.96391 0.00003 0.00000 0.00021 0.00021 1.96413 A15 1.95849 -0.00001 0.00000 0.00001 0.00001 1.95850 A16 1.93296 -0.00001 0.00000 0.00001 0.00001 1.93297 A17 1.88156 0.00000 0.00000 -0.00028 -0.00028 1.88128 A18 1.84780 -0.00002 0.00000 -0.00017 -0.00017 1.84763 A19 1.87611 0.00000 0.00000 -0.00012 -0.00012 1.87600 A20 1.91020 0.00001 0.00000 0.00011 0.00011 1.91030 A21 1.97047 0.00000 0.00000 0.00006 0.00006 1.97053 A22 1.86214 0.00000 0.00000 -0.00007 -0.00007 1.86207 A23 1.91332 0.00000 0.00000 -0.00009 -0.00009 1.91323 A24 1.92778 0.00000 0.00000 0.00010 0.00010 1.92788 A25 1.95988 0.00000 0.00000 0.00006 0.00006 1.95994 A26 1.92524 -0.00001 0.00000 -0.00006 -0.00006 1.92518 A27 1.93734 0.00001 0.00000 0.00003 0.00003 1.93737 A28 1.87464 0.00000 0.00000 -0.00003 -0.00003 1.87462 A29 1.88055 0.00000 0.00000 0.00006 0.00006 1.88061 A30 1.88324 0.00000 0.00000 -0.00007 -0.00007 1.88317 A31 1.97251 -0.00003 0.00000 -0.00003 -0.00003 1.97248 A32 1.91986 -0.00001 0.00000 -0.00020 -0.00020 1.91966 A33 1.96258 -0.00002 0.00000 -0.00002 -0.00002 1.96255 A34 1.88345 0.00001 0.00000 0.00021 0.00021 1.88367 A35 3.12850 0.00003 0.00000 -0.00001 -0.00001 3.12850 A36 3.14773 -0.00003 0.00000 -0.00021 -0.00021 3.14752 D1 3.00148 -0.00001 0.00000 0.01009 0.01009 3.01157 D2 -1.17924 0.00002 0.00000 0.01055 0.01055 -1.16869 D3 1.04446 0.00003 0.00000 0.01075 0.01075 1.05520 D4 -1.19445 0.00000 0.00000 0.01070 0.01070 -1.18375 D5 0.90802 0.00003 0.00000 0.01115 0.01115 0.91917 D6 3.13171 0.00003 0.00000 0.01135 0.01135 -3.14012 D7 0.89058 0.00000 0.00000 0.01004 0.01005 0.90063 D8 2.99305 0.00003 0.00000 0.01050 0.01050 3.00355 D9 -1.06644 0.00004 0.00000 0.01070 0.01070 -1.05574 D10 2.64240 -0.00002 0.00000 0.00013 0.00013 2.64253 D11 -1.50659 0.00000 0.00000 0.00042 0.00042 -1.50618 D12 0.57530 -0.00002 0.00000 0.00035 0.00035 0.57566 D13 -1.51762 0.00001 0.00000 0.00048 0.00048 -1.51714 D14 0.61657 0.00003 0.00000 0.00076 0.00076 0.61733 D15 2.69847 0.00002 0.00000 0.00070 0.00070 2.69917 D16 0.41602 -0.00002 0.00000 -0.00017 -0.00017 0.41584 D17 2.55021 -0.00001 0.00000 0.00011 0.00011 2.55032 D18 -1.65108 -0.00002 0.00000 0.00005 0.00005 -1.65103 D19 -1.29312 -0.00001 0.00000 0.00072 0.00072 -1.29240 D20 2.94553 0.00000 0.00000 0.00106 0.00106 2.94660 D21 0.94565 0.00001 0.00000 0.00129 0.00129 0.94695 D22 2.84719 -0.00001 0.00000 0.00020 0.00020 2.84739 D23 0.83116 -0.00001 0.00000 0.00030 0.00030 0.83146 D24 -1.32371 -0.00002 0.00000 0.00005 0.00005 -1.32367 D25 -1.33305 0.00001 0.00000 0.00060 0.00060 -1.33245 D26 2.93410 0.00002 0.00000 0.00069 0.00069 2.93480 D27 0.77923 0.00001 0.00000 0.00044 0.00044 0.77968 D28 0.70191 0.00000 0.00000 0.00018 0.00018 0.70209 D29 -1.31412 0.00000 0.00000 0.00027 0.00027 -1.31385 D30 2.81420 -0.00001 0.00000 0.00002 0.00002 2.81422 D31 1.07351 -0.00001 0.00000 -0.00014 -0.00014 1.07337 D32 -0.99158 -0.00001 0.00000 -0.00020 -0.00020 -0.99178 D33 -3.06096 0.00001 0.00000 0.00001 0.00001 -3.06095 D34 1.07149 0.00001 0.00000 -0.00060 -0.00060 1.07089 D35 -3.12131 0.00000 0.00000 -0.00063 -0.00063 -3.12195 D36 -1.03481 0.00000 0.00000 -0.00074 -0.00074 -1.03555 D37 -3.12069 0.00000 0.00000 -0.00077 -0.00077 -3.12146 D38 -1.03031 0.00000 0.00000 -0.00081 -0.00081 -1.03112 D39 1.05620 -0.00001 0.00000 -0.00091 -0.00091 1.05528 D40 -1.07362 0.00000 0.00000 -0.00085 -0.00085 -1.07448 D41 1.01676 -0.00001 0.00000 -0.00089 -0.00089 1.01587 D42 3.10326 -0.00001 0.00000 -0.00099 -0.00099 3.10227 D43 -0.16194 -0.00002 0.00000 -0.00173 -0.00173 -0.16366 D44 -0.23070 0.00000 0.00000 0.00147 0.00147 -0.22924 D45 -0.24172 -0.00001 0.00000 -0.00035 -0.00035 -0.24207 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.020098 0.001800 NO RMS Displacement 0.003582 0.001200 NO Predicted change in Energy=-1.276876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776447 -0.785955 1.671587 2 1 0 1.592237 -0.068285 1.691581 3 1 0 0.007636 -0.443983 2.363969 4 1 0 1.144819 -1.753406 2.005163 5 6 0 0.184641 -0.917238 0.277609 6 1 0 -0.537316 -1.733532 0.258353 7 6 0 -0.543014 0.369436 -0.206336 8 1 0 -0.474472 0.398024 -1.298709 9 6 0 -1.995949 0.422552 0.244461 10 1 0 -2.334860 1.452584 0.136438 11 1 0 -2.055693 0.182687 1.308052 12 6 0 -2.900952 -0.500975 -0.561405 13 1 0 -2.612146 -1.548206 -0.467714 14 1 0 -3.930462 -0.415057 -0.217967 15 1 0 -2.878474 -0.243431 -1.620654 16 8 0 1.144779 -1.362705 -0.666935 17 8 0 2.044692 -0.396515 -1.008713 18 1 0 1.707025 0.638198 -0.572311 19 8 0 0.061675 1.547923 0.296287 20 8 0 1.350298 1.687291 -0.116761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086721 0.000000 3 H 1.089683 1.761879 0.000000 4 H 1.087627 1.771483 1.771022 0.000000 5 C 1.520080 2.168263 2.146671 2.146057 0.000000 6 H 2.149676 3.059769 2.528542 2.425143 1.089922 7 C 2.569533 2.890154 2.751605 3.499424 1.555382 8 H 3.433550 3.664774 3.789012 4.262197 2.156182 9 C 3.344153 3.900021 3.042622 4.207052 2.559513 10 H 4.128920 4.489277 3.747819 5.087109 3.461773 11 H 3.015202 3.676612 2.401041 3.804957 2.700137 12 C 4.311697 5.044990 4.125645 4.952183 3.224609 13 H 4.079240 4.952733 4.012604 4.502446 2.962372 14 H 5.085566 5.853788 4.709123 5.700172 4.175148 15 H 4.948902 5.566762 4.924131 5.622585 3.666073 16 O 2.436595 2.727333 3.365045 2.700510 1.418616 17 O 2.990671 2.757542 3.940410 3.425547 2.320682 18 H 2.815895 2.374343 3.561008 3.560789 2.336535 19 O 2.801666 2.627089 2.871570 3.871980 2.468296 20 O 3.105550 2.531933 3.535405 4.047614 2.880600 6 7 8 9 10 6 H 0.000000 7 C 2.153704 0.000000 8 H 2.640440 1.094895 0.000000 9 C 2.603171 1.522189 2.167226 0.000000 10 H 3.660241 2.121654 2.575421 1.089723 0.000000 11 H 2.660682 2.148591 3.056442 1.091939 1.750216 12 C 2.788902 2.538417 2.690655 1.523599 2.150312 13 H 2.206001 2.833192 3.007992 2.184211 3.073537 14 H 3.671335 3.477121 3.711196 2.158186 2.481860 15 H 3.351431 2.798262 2.508852 2.168187 2.501870 16 O 1.955278 2.461932 2.474122 3.725850 4.547434 17 O 3.171724 2.815442 2.657362 4.309071 4.889889 18 H 3.369298 2.295397 2.311766 3.798109 4.183585 19 O 3.335891 1.416725 2.038071 2.345839 2.403752 20 O 3.925026 2.308549 2.527646 3.595471 3.701295 11 12 13 14 15 11 H 0.000000 12 C 2.162575 0.000000 13 H 2.541452 1.090358 0.000000 14 H 2.490139 1.088680 1.756234 0.000000 15 H 3.071786 1.090340 1.761431 1.761723 0.000000 16 O 4.065935 4.137832 3.766774 5.182440 4.283563 17 O 4.745106 4.966929 4.827547 6.027279 4.963412 18 H 4.230993 4.746713 4.842163 5.745970 4.785717 19 O 2.714919 3.702806 4.161614 4.478270 3.940569 20 O 3.986816 4.802015 5.127629 5.684763 4.885887 16 17 18 19 20 16 O 0.000000 17 O 1.363884 0.000000 18 H 2.080550 1.172645 0.000000 19 O 3.251564 3.068586 2.071048 0.000000 20 O 3.106028 2.370656 1.198072 1.360361 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783102 -0.748977 1.684529 2 1 0 1.599764 -0.032032 1.688676 3 1 0 0.015383 -0.391627 2.370326 4 1 0 1.150655 -1.709662 2.037972 5 6 0 0.189760 -0.908759 0.294184 6 1 0 -0.533185 -1.724404 0.292754 7 6 0 -0.536845 0.368358 -0.215945 8 1 0 -0.469350 0.373941 -1.308744 9 6 0 -1.989269 0.432675 0.235040 10 1 0 -2.327063 1.460623 0.105759 11 1 0 -2.048244 0.215247 1.303487 12 6 0 -2.896166 -0.506460 -0.550400 13 1 0 -2.608511 -1.551844 -0.435038 14 1 0 -3.925232 -0.412112 -0.207846 15 1 0 -2.874430 -0.271221 -1.614840 16 8 0 1.148432 -1.375103 -0.641733 17 8 0 2.049153 -0.417383 -1.004574 18 1 0 1.713148 0.626664 -0.589650 19 8 0 0.069741 1.556398 0.261260 20 8 0 1.358119 1.685513 -0.155865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1463211 1.2400041 1.0595530 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.2921174973 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 = 520.2793211633 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000376 -0.000005 -0.000154 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.828886147 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 -0.000002618 0.000003074 -0.000005558 2 1 0.000003545 -0.000010851 0.000006135 3 1 -0.000004046 0.000004080 -0.000000650 4 1 -0.000001754 -0.000000394 0.000000986 5 6 0.000011662 0.000000883 -0.000004615 6 1 -0.000000769 -0.000001069 0.000000679 7 6 0.000004078 0.000001299 0.000000461 8 1 0.000000301 0.000000033 -0.000000450 9 6 0.000001018 0.000000028 -0.000000675 10 1 -0.000000450 0.000000977 -0.000000536 11 1 0.000001482 -0.000000179 0.000001894 12 6 0.000000269 -0.000000018 -0.000000022 13 1 0.000001174 -0.000001082 0.000000598 14 1 -0.000000913 0.000000304 0.000000110 15 1 -0.000000120 -0.000000369 -0.000000961 16 8 0.000012550 0.000022391 0.000001734 17 8 -0.000021002 -0.000016057 0.000009066 18 1 0.000000518 -0.000010188 -0.000001939 19 8 0.000039222 0.000002614 -0.000012906 20 8 -0.000044147 0.000004523 0.000006648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044147 RMS 0.000009765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043576 RMS 0.000006453 Search for a saddle point. Step number 4 out of a maximum of 111 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 --- -0.29758 0.00136 0.00200 0.00289 0.00689 Eigenvalues --- 0.01007 0.01169 0.03389 0.03541 0.03788 Eigenvalues --- 0.03844 0.04139 0.04353 0.04447 0.04504 Eigenvalues --- 0.04576 0.05315 0.05788 0.06164 0.07073 Eigenvalues --- 0.07493 0.09362 0.10461 0.11580 0.12084 Eigenvalues --- 0.12203 0.13032 0.13872 0.14780 0.15541 Eigenvalues --- 0.16069 0.16488 0.17526 0.19315 0.20934 Eigenvalues --- 0.21418 0.22771 0.24195 0.26449 0.27011 Eigenvalues --- 0.28447 0.29982 0.30713 0.32446 0.32624 Eigenvalues --- 0.32747 0.32913 0.33225 0.33310 0.33482 Eigenvalues --- 0.33644 0.33707 0.34373 0.38520 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.59623 0.58276 -0.35007 0.34921 -0.13652 R7 A33 A31 A32 D45 1 0.11652 -0.05974 0.04926 0.04597 -0.04517 RFO step: Lambda0=4.810494503D-10 Lambda=-4.83090200D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039858 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R2 2.05920 0.00000 0.00000 0.00001 0.00001 2.05921 R3 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R4 2.87253 0.00000 0.00000 -0.00001 -0.00001 2.87253 R5 2.05965 0.00000 0.00000 0.00000 0.00000 2.05966 R6 2.93925 0.00000 0.00000 -0.00002 -0.00002 2.93923 R7 2.68080 -0.00001 0.00000 -0.00003 -0.00003 2.68077 R8 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R9 2.87652 0.00000 0.00000 0.00000 0.00000 2.87652 R10 2.67722 0.00000 0.00000 0.00000 0.00000 2.67722 R11 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R12 2.06347 0.00000 0.00000 0.00001 0.00001 2.06347 R13 2.87918 0.00000 0.00000 0.00000 0.00000 2.87919 R14 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R15 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R16 2.06044 0.00000 0.00000 0.00000 0.00000 2.06045 R17 2.57737 -0.00003 0.00000 -0.00010 -0.00010 2.57727 R18 2.21598 0.00000 0.00000 0.00004 0.00004 2.21602 R19 2.26403 0.00001 0.00000 -0.00004 -0.00004 2.26399 R20 2.57071 -0.00004 0.00000 -0.00012 -0.00012 2.57059 A1 1.88672 0.00000 0.00000 0.00001 0.00001 1.88673 A2 1.90449 -0.00001 0.00000 -0.00006 -0.00006 1.90443 A3 1.94569 0.00001 0.00000 -0.00001 -0.00001 1.94568 A4 1.89994 0.00000 0.00000 0.00002 0.00002 1.89996 A5 1.91251 -0.00001 0.00000 0.00003 0.00003 1.91254 A6 1.91378 0.00000 0.00000 0.00002 0.00002 1.91380 A7 1.91641 -0.00001 0.00000 -0.00001 -0.00001 1.91639 A8 1.97798 0.00001 0.00000 0.00001 0.00001 1.97799 A9 1.95434 0.00000 0.00000 -0.00002 -0.00002 1.95432 A10 1.87987 0.00000 0.00000 -0.00004 -0.00004 1.87983 A11 1.77355 0.00000 0.00000 0.00000 0.00000 1.77356 A12 1.94898 -0.00001 0.00000 0.00005 0.00005 1.94904 A13 1.87836 0.00000 0.00000 0.00003 0.00003 1.87839 A14 1.96413 -0.00001 0.00000 -0.00006 -0.00006 1.96407 A15 1.95850 0.00001 0.00000 0.00002 0.00002 1.95852 A16 1.93297 0.00000 0.00000 0.00001 0.00001 1.93299 A17 1.88128 0.00000 0.00000 0.00000 0.00000 1.88128 A18 1.84763 0.00000 0.00000 0.00000 0.00000 1.84763 A19 1.87600 0.00000 0.00000 0.00001 0.00001 1.87600 A20 1.91030 0.00000 0.00000 -0.00002 -0.00002 1.91029 A21 1.97053 0.00000 0.00000 0.00001 0.00001 1.97054 A22 1.86207 0.00000 0.00000 0.00000 0.00000 1.86207 A23 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A24 1.92788 0.00000 0.00000 0.00000 0.00000 1.92787 A25 1.95994 0.00000 0.00000 0.00000 0.00000 1.95993 A26 1.92518 0.00000 0.00000 0.00000 0.00000 1.92518 A27 1.93737 0.00000 0.00000 0.00000 0.00000 1.93737 A28 1.87462 0.00000 0.00000 0.00000 0.00000 1.87462 A29 1.88061 0.00000 0.00000 0.00000 0.00000 1.88061 A30 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A31 1.97248 0.00000 0.00000 0.00001 0.00001 1.97249 A32 1.91966 0.00000 0.00000 0.00005 0.00005 1.91971 A33 1.96255 0.00000 0.00000 0.00000 0.00000 1.96255 A34 1.88367 0.00000 0.00000 -0.00004 -0.00004 1.88363 A35 3.12850 0.00000 0.00000 0.00005 0.00005 3.12855 A36 3.14752 0.00000 0.00000 0.00003 0.00003 3.14755 D1 3.01157 0.00000 0.00000 -0.00118 -0.00118 3.01040 D2 -1.16869 -0.00001 0.00000 -0.00123 -0.00123 -1.16992 D3 1.05520 0.00000 0.00000 -0.00116 -0.00116 1.05404 D4 -1.18375 0.00000 0.00000 -0.00116 -0.00116 -1.18491 D5 0.91917 0.00000 0.00000 -0.00121 -0.00121 0.91796 D6 -3.14012 0.00000 0.00000 -0.00114 -0.00114 -3.14126 D7 0.90063 0.00000 0.00000 -0.00111 -0.00111 0.89952 D8 3.00355 0.00000 0.00000 -0.00116 -0.00116 3.00239 D9 -1.05574 0.00000 0.00000 -0.00109 -0.00109 -1.05683 D10 2.64253 0.00001 0.00000 0.00016 0.00016 2.64269 D11 -1.50618 0.00000 0.00000 0.00016 0.00016 -1.50601 D12 0.57566 0.00000 0.00000 0.00013 0.00013 0.57579 D13 -1.51714 0.00000 0.00000 0.00012 0.00012 -1.51702 D14 0.61733 0.00000 0.00000 0.00013 0.00013 0.61746 D15 2.69917 0.00000 0.00000 0.00010 0.00010 2.69926 D16 0.41584 0.00000 0.00000 0.00013 0.00013 0.41598 D17 2.55032 0.00000 0.00000 0.00014 0.00014 2.55046 D18 -1.65103 0.00000 0.00000 0.00011 0.00011 -1.65092 D19 -1.29240 -0.00001 0.00000 -0.00023 -0.00023 -1.29263 D20 2.94660 -0.00001 0.00000 -0.00021 -0.00021 2.94639 D21 0.94695 0.00000 0.00000 -0.00019 -0.00019 0.94676 D22 2.84739 0.00000 0.00000 0.00000 0.00000 2.84739 D23 0.83146 0.00000 0.00000 0.00001 0.00001 0.83146 D24 -1.32367 0.00000 0.00000 0.00002 0.00002 -1.32365 D25 -1.33245 0.00000 0.00000 0.00001 0.00001 -1.33244 D26 2.93480 0.00000 0.00000 0.00002 0.00002 2.93482 D27 0.77968 0.00000 0.00000 0.00003 0.00003 0.77971 D28 0.70209 0.00000 0.00000 0.00002 0.00002 0.70211 D29 -1.31385 0.00000 0.00000 0.00002 0.00002 -1.31382 D30 2.81422 0.00000 0.00000 0.00003 0.00003 2.81425 D31 1.07337 0.00000 0.00000 0.00018 0.00018 1.07355 D32 -0.99178 0.00000 0.00000 0.00013 0.00013 -0.99165 D33 -3.06095 0.00000 0.00000 0.00012 0.00012 -3.06083 D34 1.07089 0.00000 0.00000 -0.00006 -0.00006 1.07084 D35 -3.12195 0.00000 0.00000 -0.00006 -0.00006 -3.12201 D36 -1.03555 0.00000 0.00000 -0.00006 -0.00006 -1.03561 D37 -3.12146 0.00000 0.00000 -0.00004 -0.00004 -3.12150 D38 -1.03112 0.00000 0.00000 -0.00004 -0.00004 -1.03116 D39 1.05528 0.00000 0.00000 -0.00004 -0.00004 1.05524 D40 -1.07448 0.00000 0.00000 -0.00004 -0.00004 -1.07452 D41 1.01587 0.00000 0.00000 -0.00004 -0.00004 1.01583 D42 3.10227 0.00000 0.00000 -0.00004 -0.00004 3.10223 D43 -0.16366 -0.00001 0.00000 0.00009 0.00009 -0.16358 D44 -0.22924 0.00001 0.00000 0.00016 0.00016 -0.22907 D45 -0.24207 0.00000 0.00000 -0.00026 -0.00026 -0.24233 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002189 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.391399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776329 -0.786026 1.671586 2 1 0 1.592883 -0.069220 1.691486 3 1 0 0.007744 -0.442992 2.363699 4 1 0 1.143661 -1.753727 2.005588 5 6 0 0.184690 -0.917190 0.277530 6 1 0 -0.537258 -1.733492 0.258132 7 6 0 -0.542980 0.369480 -0.206370 8 1 0 -0.474474 0.398125 -1.298745 9 6 0 -1.995899 0.422494 0.244497 10 1 0 -2.334886 1.452509 0.136531 11 1 0 -2.055561 0.182588 1.308088 12 6 0 -2.900892 -0.501073 -0.561340 13 1 0 -2.611980 -1.548284 -0.467729 14 1 0 -3.930381 -0.415267 -0.217805 15 1 0 -2.878533 -0.243472 -1.620580 16 8 0 1.144948 -1.362583 -0.666907 17 8 0 2.044710 -0.396332 -1.008696 18 1 0 1.706963 0.638400 -0.572340 19 8 0 0.061669 1.547973 0.296286 20 8 0 1.350156 1.687496 -0.116918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086723 0.000000 3 H 1.089687 1.761886 0.000000 4 H 1.087628 1.771447 1.771038 0.000000 5 C 1.520077 2.168256 2.146689 2.146067 0.000000 6 H 2.149664 3.059707 2.528997 2.424768 1.089923 7 C 2.569531 2.890714 2.751121 3.499361 1.555372 8 H 3.433596 3.665223 3.788603 4.262328 2.156198 9 C 3.344002 3.900630 3.042149 4.206449 2.559455 10 H 4.128812 4.490091 3.747148 5.086611 3.461736 11 H 3.014953 3.677165 2.400602 3.804056 2.700053 12 C 4.311509 5.045368 4.125456 4.951431 3.224542 13 H 4.079012 4.952849 4.012681 4.501593 2.962271 14 H 5.085310 5.854194 4.708902 5.699198 4.175056 15 H 4.948811 5.567199 4.923909 5.622099 3.666067 16 O 2.436564 2.726803 3.365034 2.700968 1.418602 17 O 2.990746 2.757197 3.940109 3.426415 2.320635 18 H 2.816074 2.374584 3.560490 3.561642 2.336548 19 O 2.801739 2.628025 2.870723 3.872163 2.468302 20 O 3.105855 2.532843 3.534758 4.048418 2.880675 6 7 8 9 10 6 H 0.000000 7 C 2.153668 0.000000 8 H 2.640378 1.094895 0.000000 9 C 2.603093 1.522191 2.167239 0.000000 10 H 3.660171 2.121664 2.575437 1.089725 0.000000 11 H 2.660641 2.148584 3.056448 1.091943 1.750220 12 C 2.788755 2.538427 2.690692 1.523601 2.150318 13 H 2.205821 2.833176 3.007994 2.184213 3.073544 14 H 3.671174 3.477132 3.711244 2.158190 2.481883 15 H 3.351311 2.798304 2.508929 2.168194 2.501867 16 O 1.955271 2.461958 2.474235 3.725866 4.547472 17 O 3.171657 2.815375 2.657363 4.309001 4.889848 18 H 3.369285 2.295321 2.311723 3.798030 4.183517 19 O 3.335893 1.416725 2.038069 2.345842 2.403770 20 O 3.925067 2.308491 2.527542 3.595405 3.701215 11 12 13 14 15 11 H 0.000000 12 C 2.162577 0.000000 13 H 2.541465 1.090360 0.000000 14 H 2.490127 1.088682 1.756238 0.000000 15 H 3.071792 1.090342 1.761434 1.761725 0.000000 16 O 4.065884 4.137893 3.766784 5.182476 4.283724 17 O 4.744982 4.966898 4.827463 6.027236 4.963475 18 H 4.230882 4.746667 4.842086 5.745917 4.785737 19 O 2.714900 3.702820 4.161602 4.478288 3.940614 20 O 3.986766 4.801953 5.127559 5.684704 4.885841 16 17 18 19 20 16 O 0.000000 17 O 1.363830 0.000000 18 H 2.080562 1.172668 0.000000 19 O 3.251549 3.068510 2.070949 0.000000 20 O 3.106056 2.370656 1.198049 1.360295 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782850 -0.749431 1.684450 2 1 0 1.600316 -0.033401 1.688684 3 1 0 0.015346 -0.391099 2.369981 4 1 0 1.149289 -1.710438 2.038176 5 6 0 0.189732 -0.908819 0.293968 6 1 0 -0.533251 -1.724432 0.292220 7 6 0 -0.536788 0.368426 -0.215930 8 1 0 -0.469276 0.374252 -1.308726 9 6 0 -1.989214 0.432649 0.235070 10 1 0 -2.327017 1.460624 0.106008 11 1 0 -2.048171 0.214998 1.303476 12 6 0 -2.896117 -0.506335 -0.550548 13 1 0 -2.608424 -1.551738 -0.435434 14 1 0 -3.925174 -0.412097 -0.207928 15 1 0 -2.874436 -0.270856 -1.614938 16 8 0 1.148543 -1.374980 -0.641879 17 8 0 2.049187 -0.417190 -1.004522 18 1 0 1.713143 0.626824 -0.589479 19 8 0 0.069805 1.556355 0.261544 20 8 0 1.358075 1.685618 -0.155655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1462715 1.2400373 1.0595612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.2948208184 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 = 520.2820241688 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000023 0.000010 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.828886165 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, 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 -0.000000263 0.000000309 0.000000244 2 1 -0.000000253 0.000002250 -0.000001658 3 1 0.000000103 0.000000867 -0.000000044 4 1 -0.000000669 0.000000846 0.000000759 5 6 0.000000965 -0.000002104 -0.000000539 6 1 -0.000000114 0.000000512 0.000001082 7 6 0.000000004 0.000000376 0.000001488 8 1 0.000000260 -0.000000678 0.000000034 9 6 0.000000051 0.000000152 -0.000000601 10 1 0.000000245 -0.000000095 -0.000000722 11 1 -0.000000130 0.000000609 -0.000000768 12 6 0.000000058 0.000000186 0.000000081 13 1 -0.000000250 0.000000471 0.000000292 14 1 0.000000352 0.000000346 -0.000000354 15 1 0.000000273 -0.000000474 0.000000116 16 8 -0.000005735 -0.000004047 0.000002614 17 8 0.000003613 0.000006388 -0.000000643 18 1 0.000001878 -0.000002836 -0.000001050 19 8 -0.000007977 -0.000001484 0.000000159 20 8 0.000007591 -0.000001593 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007977 RMS 0.000002133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007243 RMS 0.000001397 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.29754 0.00131 0.00154 0.00290 0.00690 Eigenvalues --- 0.01009 0.01217 0.03388 0.03540 0.03793 Eigenvalues --- 0.03846 0.04134 0.04353 0.04449 0.04503 Eigenvalues --- 0.04576 0.05317 0.05790 0.06165 0.07073 Eigenvalues --- 0.07493 0.09363 0.10461 0.11581 0.12084 Eigenvalues --- 0.12204 0.13032 0.13878 0.14783 0.15553 Eigenvalues --- 0.16071 0.16488 0.17527 0.19317 0.20933 Eigenvalues --- 0.21421 0.22779 0.24197 0.26451 0.27011 Eigenvalues --- 0.28447 0.29980 0.30709 0.32446 0.32626 Eigenvalues --- 0.32747 0.32913 0.33225 0.33310 0.33482 Eigenvalues --- 0.33644 0.33708 0.34371 0.38536 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.59617 -0.58278 0.34995 -0.34936 0.13649 R7 A33 A31 A32 D45 1 -0.11654 0.05975 -0.04926 -0.04596 0.04515 RFO step: Lambda0=5.284522819D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R2 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R3 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R4 2.87253 0.00000 0.00000 0.00000 0.00000 2.87253 R5 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R6 2.93923 0.00000 0.00000 0.00001 0.00001 2.93923 R7 2.68077 0.00000 0.00000 -0.00001 -0.00001 2.68076 R8 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R9 2.87652 0.00000 0.00000 0.00000 0.00000 2.87652 R10 2.67722 0.00000 0.00000 -0.00001 -0.00001 2.67721 R11 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R12 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R13 2.87919 0.00000 0.00000 0.00000 0.00000 2.87919 R14 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R15 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R16 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R17 2.57727 0.00001 0.00000 0.00001 0.00001 2.57728 R18 2.21602 0.00000 0.00000 0.00000 0.00000 2.21602 R19 2.26399 0.00000 0.00000 -0.00001 -0.00001 2.26398 R20 2.57059 0.00001 0.00000 0.00003 0.00003 2.57061 A1 1.88673 0.00000 0.00000 -0.00001 -0.00001 1.88672 A2 1.90443 0.00000 0.00000 0.00001 0.00001 1.90444 A3 1.94568 0.00000 0.00000 -0.00002 -0.00002 1.94566 A4 1.89996 0.00000 0.00000 0.00000 0.00000 1.89997 A5 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A6 1.91380 0.00000 0.00000 0.00001 0.00001 1.91381 A7 1.91639 0.00000 0.00000 0.00001 0.00001 1.91641 A8 1.97799 0.00000 0.00000 -0.00002 -0.00002 1.97797 A9 1.95432 0.00000 0.00000 0.00001 0.00001 1.95432 A10 1.87983 0.00000 0.00000 0.00001 0.00001 1.87984 A11 1.77356 0.00000 0.00000 0.00001 0.00001 1.77357 A12 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94902 A13 1.87839 0.00000 0.00000 -0.00001 -0.00001 1.87839 A14 1.96407 0.00000 0.00000 0.00001 0.00001 1.96407 A15 1.95852 0.00000 0.00000 -0.00001 -0.00001 1.95851 A16 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A17 1.88128 0.00000 0.00000 0.00000 0.00000 1.88128 A18 1.84763 0.00000 0.00000 0.00001 0.00001 1.84764 A19 1.87600 0.00000 0.00000 0.00000 0.00000 1.87601 A20 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A21 1.97054 0.00000 0.00000 -0.00001 -0.00001 1.97053 A22 1.86207 0.00000 0.00000 0.00000 0.00000 1.86207 A23 1.91323 0.00000 0.00000 0.00000 0.00000 1.91324 A24 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A25 1.95993 0.00000 0.00000 0.00000 0.00000 1.95993 A26 1.92518 0.00000 0.00000 0.00000 0.00000 1.92519 A27 1.93737 0.00000 0.00000 0.00000 0.00000 1.93737 A28 1.87462 0.00000 0.00000 0.00000 0.00000 1.87462 A29 1.88061 0.00000 0.00000 0.00000 0.00000 1.88061 A30 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A31 1.97249 0.00000 0.00000 -0.00001 -0.00001 1.97249 A32 1.91971 0.00000 0.00000 -0.00002 -0.00002 1.91970 A33 1.96255 0.00000 0.00000 0.00000 0.00000 1.96255 A34 1.88363 0.00000 0.00000 0.00001 0.00001 1.88364 A35 3.12855 0.00000 0.00000 -0.00001 -0.00001 3.12854 A36 3.14755 0.00000 0.00000 0.00001 0.00001 3.14756 D1 3.01040 0.00000 0.00000 -0.00005 -0.00005 3.01035 D2 -1.16992 0.00000 0.00000 -0.00004 -0.00004 -1.16996 D3 1.05404 0.00000 0.00000 -0.00007 -0.00007 1.05397 D4 -1.18491 0.00000 0.00000 -0.00007 -0.00007 -1.18498 D5 0.91796 0.00000 0.00000 -0.00006 -0.00006 0.91790 D6 -3.14126 0.00000 0.00000 -0.00009 -0.00009 -3.14135 D7 0.89952 0.00000 0.00000 -0.00006 -0.00006 0.89946 D8 3.00239 0.00000 0.00000 -0.00005 -0.00005 3.00234 D9 -1.05683 0.00000 0.00000 -0.00008 -0.00008 -1.05692 D10 2.64269 0.00000 0.00000 -0.00007 -0.00007 2.64262 D11 -1.50601 0.00000 0.00000 -0.00007 -0.00007 -1.50609 D12 0.57579 0.00000 0.00000 -0.00007 -0.00007 0.57573 D13 -1.51702 0.00000 0.00000 -0.00006 -0.00006 -1.51708 D14 0.61746 0.00000 0.00000 -0.00006 -0.00006 0.61739 D15 2.69926 0.00000 0.00000 -0.00005 -0.00005 2.69921 D16 0.41598 0.00000 0.00000 -0.00005 -0.00005 0.41593 D17 2.55046 0.00000 0.00000 -0.00005 -0.00005 2.55040 D18 -1.65092 0.00000 0.00000 -0.00005 -0.00005 -1.65097 D19 -1.29263 0.00000 0.00000 0.00007 0.00007 -1.29256 D20 2.94639 0.00000 0.00000 0.00004 0.00004 2.94644 D21 0.94676 0.00000 0.00000 0.00003 0.00003 0.94679 D22 2.84739 0.00000 0.00000 -0.00005 -0.00005 2.84734 D23 0.83146 0.00000 0.00000 -0.00006 -0.00006 0.83141 D24 -1.32365 0.00000 0.00000 -0.00005 -0.00005 -1.32370 D25 -1.33244 0.00000 0.00000 -0.00006 -0.00006 -1.33250 D26 2.93482 0.00000 0.00000 -0.00006 -0.00006 2.93475 D27 0.77971 0.00000 0.00000 -0.00006 -0.00006 0.77964 D28 0.70211 0.00000 0.00000 -0.00005 -0.00005 0.70205 D29 -1.31382 0.00000 0.00000 -0.00006 -0.00006 -1.31388 D30 2.81425 0.00000 0.00000 -0.00005 -0.00005 2.81420 D31 1.07355 0.00000 0.00000 -0.00007 -0.00007 1.07348 D32 -0.99165 0.00000 0.00000 -0.00005 -0.00005 -0.99170 D33 -3.06083 0.00000 0.00000 -0.00006 -0.00006 -3.06089 D34 1.07084 0.00000 0.00000 -0.00001 -0.00001 1.07082 D35 -3.12201 0.00000 0.00000 -0.00001 -0.00001 -3.12202 D36 -1.03561 0.00000 0.00000 -0.00001 -0.00001 -1.03561 D37 -3.12150 0.00000 0.00000 -0.00001 -0.00001 -3.12151 D38 -1.03116 0.00000 0.00000 -0.00001 -0.00001 -1.03117 D39 1.05524 0.00000 0.00000 -0.00001 -0.00001 1.05524 D40 -1.07452 0.00000 0.00000 -0.00001 -0.00001 -1.07453 D41 1.01583 0.00000 0.00000 -0.00001 -0.00001 1.01582 D42 3.10223 0.00000 0.00000 0.00000 0.00000 3.10222 D43 -0.16358 0.00000 0.00000 0.00003 0.00003 -0.16355 D44 -0.22907 0.00000 0.00000 -0.00011 -0.00011 -0.22918 D45 -0.24233 0.00000 0.00000 0.00010 0.00010 -0.24223 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-8.571687D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5554 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4186 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0949 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5222 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4167 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5236 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0903 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3638 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1727 -DE/DX = 0.0 ! ! R19 R(18,20) 1.198 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3603 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1016 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1157 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.4792 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8598 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.5805 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6524 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8012 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.3305 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.9741 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.7063 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.6174 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6716 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.624 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.5327 -DE/DX = 0.0 ! ! A15 A(5,7,19) 112.2148 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7521 -DE/DX = 0.0 ! ! A17 A(8,7,19) 107.7893 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.8613 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.4871 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4513 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9036 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6889 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6202 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.459 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2959 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.3048 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0034 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.4077 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7509 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8979 -DE/DX = 0.0 ! ! A31 A(5,16,17) 113.0154 -DE/DX = 0.0 ! ! A32 A(16,17,18) 109.9916 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.4458 -DE/DX = 0.0 ! ! A34 A(18,20,19) 107.9241 -DE/DX = 0.0 ! ! A35 L(17,18,20,1,-1) 179.2525 -DE/DX = 0.0 ! ! A36 L(17,18,20,1,-2) 180.3414 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.483 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -67.0314 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.3922 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -67.8901 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 52.5955 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -179.9809 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 51.5387 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 172.0243 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -60.5522 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.4152 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -86.2883 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 32.9904 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -86.9188 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 35.3777 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 154.6564 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 23.8338 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 146.1303 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -94.591 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -74.062 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 168.8158 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 54.2455 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 163.1437 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 47.6394 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -75.8394 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -76.3431 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 168.1526 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 44.6738 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 40.2277 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -75.2766 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 161.2447 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 61.5097 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -56.8173 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -175.3729 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.3543 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.8778 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -59.3358 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.8488 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -59.0809 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 60.4611 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.5653 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 58.2026 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 177.7446 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -9.3722 -DE/DX = 0.0 ! ! D44 D(16,17,20,19) -13.1249 -DE/DX = 0.0 ! ! D45 D(7,19,20,18) -13.8847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776329 -0.786026 1.671586 2 1 0 1.592883 -0.069220 1.691486 3 1 0 0.007744 -0.442992 2.363699 4 1 0 1.143661 -1.753727 2.005588 5 6 0 0.184690 -0.917190 0.277530 6 1 0 -0.537258 -1.733492 0.258132 7 6 0 -0.542980 0.369480 -0.206370 8 1 0 -0.474474 0.398125 -1.298745 9 6 0 -1.995899 0.422494 0.244497 10 1 0 -2.334886 1.452509 0.136531 11 1 0 -2.055561 0.182588 1.308088 12 6 0 -2.900892 -0.501073 -0.561340 13 1 0 -2.611980 -1.548284 -0.467729 14 1 0 -3.930381 -0.415267 -0.217805 15 1 0 -2.878533 -0.243472 -1.620580 16 8 0 1.144948 -1.362583 -0.666907 17 8 0 2.044710 -0.396332 -1.008696 18 1 0 1.706963 0.638400 -0.572340 19 8 0 0.061669 1.547973 0.296286 20 8 0 1.350156 1.687496 -0.116918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086723 0.000000 3 H 1.089687 1.761886 0.000000 4 H 1.087628 1.771447 1.771038 0.000000 5 C 1.520077 2.168256 2.146689 2.146067 0.000000 6 H 2.149664 3.059707 2.528997 2.424768 1.089923 7 C 2.569531 2.890714 2.751121 3.499361 1.555372 8 H 3.433596 3.665223 3.788603 4.262328 2.156198 9 C 3.344002 3.900630 3.042149 4.206449 2.559455 10 H 4.128812 4.490091 3.747148 5.086611 3.461736 11 H 3.014953 3.677165 2.400602 3.804056 2.700053 12 C 4.311509 5.045368 4.125456 4.951431 3.224542 13 H 4.079012 4.952849 4.012681 4.501593 2.962271 14 H 5.085310 5.854194 4.708902 5.699198 4.175056 15 H 4.948811 5.567199 4.923909 5.622099 3.666067 16 O 2.436564 2.726803 3.365034 2.700968 1.418602 17 O 2.990746 2.757197 3.940109 3.426415 2.320635 18 H 2.816074 2.374584 3.560490 3.561642 2.336548 19 O 2.801739 2.628025 2.870723 3.872163 2.468302 20 O 3.105855 2.532843 3.534758 4.048418 2.880675 6 7 8 9 10 6 H 0.000000 7 C 2.153668 0.000000 8 H 2.640378 1.094895 0.000000 9 C 2.603093 1.522191 2.167239 0.000000 10 H 3.660171 2.121664 2.575437 1.089725 0.000000 11 H 2.660641 2.148584 3.056448 1.091943 1.750220 12 C 2.788755 2.538427 2.690692 1.523601 2.150318 13 H 2.205821 2.833176 3.007994 2.184213 3.073544 14 H 3.671174 3.477132 3.711244 2.158190 2.481883 15 H 3.351311 2.798304 2.508929 2.168194 2.501867 16 O 1.955271 2.461958 2.474235 3.725866 4.547472 17 O 3.171657 2.815375 2.657363 4.309001 4.889848 18 H 3.369285 2.295321 2.311723 3.798030 4.183517 19 O 3.335893 1.416725 2.038069 2.345842 2.403770 20 O 3.925067 2.308491 2.527542 3.595405 3.701215 11 12 13 14 15 11 H 0.000000 12 C 2.162577 0.000000 13 H 2.541465 1.090360 0.000000 14 H 2.490127 1.088682 1.756238 0.000000 15 H 3.071792 1.090342 1.761434 1.761725 0.000000 16 O 4.065884 4.137893 3.766784 5.182476 4.283724 17 O 4.744982 4.966898 4.827463 6.027236 4.963475 18 H 4.230882 4.746667 4.842086 5.745917 4.785737 19 O 2.714900 3.702820 4.161602 4.478288 3.940614 20 O 3.986766 4.801953 5.127559 5.684704 4.885841 16 17 18 19 20 16 O 0.000000 17 O 1.363830 0.000000 18 H 2.080562 1.172668 0.000000 19 O 3.251549 3.068510 2.070949 0.000000 20 O 3.106056 2.370656 1.198049 1.360295 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782850 -0.749431 1.684450 2 1 0 1.600316 -0.033401 1.688684 3 1 0 0.015346 -0.391099 2.369981 4 1 0 1.149289 -1.710438 2.038176 5 6 0 0.189732 -0.908819 0.293968 6 1 0 -0.533251 -1.724432 0.292220 7 6 0 -0.536788 0.368426 -0.215930 8 1 0 -0.469276 0.374252 -1.308726 9 6 0 -1.989214 0.432649 0.235070 10 1 0 -2.327017 1.460624 0.106008 11 1 0 -2.048171 0.214998 1.303476 12 6 0 -2.896117 -0.506335 -0.550548 13 1 0 -2.608424 -1.551738 -0.435434 14 1 0 -3.925174 -0.412097 -0.207928 15 1 0 -2.874436 -0.270856 -1.614938 16 8 0 1.148543 -1.374980 -0.641879 17 8 0 2.049187 -0.417190 -1.004522 18 1 0 1.713143 0.626824 -0.589479 19 8 0 0.069805 1.556355 0.261544 20 8 0 1.358075 1.685618 -0.155655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1462715 1.2400373 1.0595612 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35987 -19.35676 -19.31867 -19.31634 -10.37309 Alpha occ. eigenvalues -- -10.37137 -10.31227 -10.29850 -10.29573 -1.29023 Alpha occ. eigenvalues -- -1.27029 -1.03880 -0.99055 -0.91195 -0.87009 Alpha occ. eigenvalues -- -0.80413 -0.74340 -0.69362 -0.67532 -0.63109 Alpha occ. eigenvalues -- -0.61439 -0.58405 -0.57104 -0.55360 -0.54768 Alpha occ. eigenvalues -- -0.51942 -0.50533 -0.49414 -0.48203 -0.47231 Alpha occ. eigenvalues -- -0.46734 -0.46068 -0.44747 -0.43146 -0.37749 Alpha occ. eigenvalues -- -0.36891 -0.34742 Alpha virt. eigenvalues -- 0.02458 0.03400 0.03761 0.04282 0.05392 Alpha virt. eigenvalues -- 0.05555 0.06025 0.06388 0.07753 0.08021 Alpha virt. eigenvalues -- 0.08174 0.08830 0.10149 0.10833 0.11252 Alpha virt. eigenvalues -- 0.11521 0.12242 0.12272 0.12359 0.13120 Alpha virt. eigenvalues -- 0.13515 0.13739 0.14450 0.14821 0.15331 Alpha virt. eigenvalues -- 0.15666 0.15938 0.16027 0.16291 0.16771 Alpha virt. eigenvalues -- 0.17707 0.18979 0.19420 0.19917 0.20106 Alpha virt. eigenvalues -- 0.21513 0.21713 0.22312 0.22999 0.23411 Alpha virt. eigenvalues -- 0.24000 0.24205 0.24777 0.25331 0.26075 Alpha virt. eigenvalues -- 0.26365 0.26964 0.27267 0.27748 0.27792 Alpha virt. eigenvalues -- 0.28503 0.28671 0.29189 0.30098 0.30201 Alpha virt. eigenvalues -- 0.30495 0.31072 0.31798 0.32659 0.33103 Alpha virt. eigenvalues -- 0.33664 0.33987 0.34685 0.35319 0.35473 Alpha virt. eigenvalues -- 0.35611 0.36728 0.37307 0.37452 0.38260 Alpha virt. eigenvalues -- 0.38431 0.38763 0.39351 0.39843 0.40331 Alpha virt. eigenvalues -- 0.40507 0.41138 0.42127 0.42169 0.42360 Alpha virt. eigenvalues -- 0.43139 0.43316 0.44342 0.44579 0.45140 Alpha virt. eigenvalues -- 0.45307 0.46098 0.46587 0.46694 0.47166 Alpha virt. eigenvalues -- 0.48084 0.48775 0.49566 0.49886 0.50508 Alpha virt. eigenvalues -- 0.50789 0.51384 0.52149 0.52584 0.53007 Alpha virt. eigenvalues -- 0.53599 0.54192 0.54638 0.55587 0.55867 Alpha virt. eigenvalues -- 0.56593 0.56982 0.57336 0.57582 0.58239 Alpha virt. eigenvalues -- 0.59324 0.59682 0.60336 0.61723 0.62023 Alpha virt. eigenvalues -- 0.62762 0.63433 0.64837 0.65146 0.65861 Alpha virt. eigenvalues -- 0.65985 0.66896 0.67703 0.68092 0.68699 Alpha virt. eigenvalues -- 0.69260 0.70244 0.71416 0.72181 0.73376 Alpha virt. eigenvalues -- 0.73863 0.74503 0.75192 0.75885 0.77105 Alpha virt. eigenvalues -- 0.77865 0.78294 0.78980 0.79539 0.79688 Alpha virt. eigenvalues -- 0.80945 0.81545 0.81648 0.82142 0.82506 Alpha virt. eigenvalues -- 0.83234 0.84622 0.84776 0.85662 0.86614 Alpha virt. eigenvalues -- 0.87282 0.87492 0.89060 0.89088 0.90035 Alpha virt. eigenvalues -- 0.90845 0.91136 0.91540 0.91946 0.92546 Alpha virt. eigenvalues -- 0.92852 0.93114 0.93957 0.94311 0.94881 Alpha virt. eigenvalues -- 0.95793 0.96544 0.96720 0.98255 0.98530 Alpha virt. eigenvalues -- 0.99059 0.99557 0.99713 1.01453 1.02309 Alpha virt. eigenvalues -- 1.02749 1.03685 1.05206 1.05406 1.06385 Alpha virt. eigenvalues -- 1.06611 1.07223 1.07633 1.08403 1.09115 Alpha virt. eigenvalues -- 1.09408 1.10185 1.11160 1.11738 1.13209 Alpha virt. eigenvalues -- 1.13658 1.14184 1.15107 1.15884 1.16633 Alpha virt. eigenvalues -- 1.16724 1.17588 1.18729 1.18999 1.19760 Alpha virt. eigenvalues -- 1.20074 1.21192 1.22500 1.23071 1.23320 Alpha virt. eigenvalues -- 1.24941 1.25278 1.25905 1.26315 1.28160 Alpha virt. eigenvalues -- 1.28862 1.29071 1.29693 1.30799 1.31995 Alpha virt. eigenvalues -- 1.32277 1.32595 1.34184 1.35216 1.36585 Alpha virt. eigenvalues -- 1.37224 1.37977 1.38735 1.40435 1.40677 Alpha virt. eigenvalues -- 1.41119 1.41890 1.42958 1.43373 1.44605 Alpha virt. eigenvalues -- 1.44974 1.45844 1.46188 1.47328 1.48174 Alpha virt. eigenvalues -- 1.48788 1.49348 1.50750 1.51496 1.51941 Alpha virt. eigenvalues -- 1.52869 1.53317 1.54274 1.54466 1.55505 Alpha virt. eigenvalues -- 1.56233 1.56630 1.57468 1.58057 1.58303 Alpha virt. eigenvalues -- 1.59192 1.60136 1.60949 1.61595 1.62028 Alpha virt. eigenvalues -- 1.63223 1.63800 1.64436 1.64730 1.65151 Alpha virt. eigenvalues -- 1.66080 1.66687 1.67718 1.67906 1.69009 Alpha virt. eigenvalues -- 1.69070 1.70391 1.71343 1.71947 1.72542 Alpha virt. eigenvalues -- 1.73403 1.75045 1.75624 1.76468 1.77485 Alpha virt. eigenvalues -- 1.78452 1.78997 1.79930 1.81058 1.81616 Alpha virt. eigenvalues -- 1.81933 1.84166 1.84723 1.84806 1.85794 Alpha virt. eigenvalues -- 1.87419 1.87655 1.89734 1.90624 1.91408 Alpha virt. eigenvalues -- 1.92047 1.92758 1.93883 1.94620 1.95612 Alpha virt. eigenvalues -- 1.98117 1.98778 1.99597 1.99760 2.00432 Alpha virt. eigenvalues -- 2.01723 2.03701 2.04670 2.06061 2.07518 Alpha virt. eigenvalues -- 2.09019 2.09727 2.10371 2.10607 2.11183 Alpha virt. eigenvalues -- 2.12809 2.13275 2.14344 2.15701 2.16939 Alpha virt. eigenvalues -- 2.17266 2.18324 2.20023 2.22175 2.22371 Alpha virt. eigenvalues -- 2.23164 2.24543 2.26180 2.26799 2.29075 Alpha virt. eigenvalues -- 2.29237 2.29463 2.31951 2.32237 2.33145 Alpha virt. eigenvalues -- 2.33910 2.35812 2.36853 2.39048 2.40198 Alpha virt. eigenvalues -- 2.41484 2.42323 2.43269 2.45001 2.46362 Alpha virt. eigenvalues -- 2.48358 2.50846 2.51735 2.52105 2.55665 Alpha virt. eigenvalues -- 2.57891 2.58086 2.59774 2.60531 2.61618 Alpha virt. eigenvalues -- 2.63813 2.65191 2.66636 2.66786 2.70278 Alpha virt. eigenvalues -- 2.71867 2.73350 2.74525 2.76771 2.77354 Alpha virt. eigenvalues -- 2.80475 2.83311 2.83784 2.86989 2.88008 Alpha virt. eigenvalues -- 2.89925 2.90303 2.93088 2.94751 2.96449 Alpha virt. eigenvalues -- 2.96981 2.99036 3.03003 3.05599 3.08318 Alpha virt. eigenvalues -- 3.09574 3.11439 3.12482 3.14335 3.15911 Alpha virt. eigenvalues -- 3.18252 3.18590 3.21133 3.22141 3.23509 Alpha virt. eigenvalues -- 3.23918 3.25173 3.26978 3.27696 3.28366 Alpha virt. eigenvalues -- 3.31604 3.32829 3.34319 3.37931 3.39015 Alpha virt. eigenvalues -- 3.39608 3.40952 3.42501 3.42877 3.44178 Alpha virt. eigenvalues -- 3.45335 3.47120 3.47425 3.48838 3.49190 Alpha virt. eigenvalues -- 3.50098 3.51060 3.52644 3.52976 3.55479 Alpha virt. eigenvalues -- 3.56523 3.57438 3.59218 3.60736 3.61607 Alpha virt. eigenvalues -- 3.62048 3.62477 3.65332 3.66347 3.67310 Alpha virt. eigenvalues -- 3.68643 3.70230 3.70937 3.72232 3.73908 Alpha virt. eigenvalues -- 3.75041 3.76544 3.76873 3.79529 3.79732 Alpha virt. eigenvalues -- 3.81247 3.82512 3.85465 3.86197 3.87894 Alpha virt. eigenvalues -- 3.88464 3.89491 3.90516 3.92315 3.94891 Alpha virt. eigenvalues -- 3.96547 3.97196 3.97616 3.99220 4.01226 Alpha virt. eigenvalues -- 4.01791 4.03345 4.03980 4.05954 4.06873 Alpha virt. eigenvalues -- 4.07318 4.08810 4.09856 4.11020 4.12018 Alpha virt. eigenvalues -- 4.13101 4.16394 4.18471 4.19192 4.22189 Alpha virt. eigenvalues -- 4.23299 4.23858 4.25092 4.26704 4.29011 Alpha virt. eigenvalues -- 4.30271 4.31008 4.31707 4.33423 4.34481 Alpha virt. eigenvalues -- 4.34862 4.37258 4.39317 4.41043 4.42847 Alpha virt. eigenvalues -- 4.42945 4.45861 4.47525 4.49053 4.50839 Alpha virt. eigenvalues -- 4.53065 4.54524 4.57280 4.57986 4.59271 Alpha virt. eigenvalues -- 4.60559 4.61940 4.62266 4.63299 4.63924 Alpha virt. eigenvalues -- 4.65881 4.67119 4.68868 4.69480 4.70907 Alpha virt. eigenvalues -- 4.75320 4.76500 4.77041 4.77356 4.80559 Alpha virt. eigenvalues -- 4.83441 4.85441 4.86304 4.87861 4.90829 Alpha virt. eigenvalues -- 4.92546 4.93195 4.95141 4.97390 4.98433 Alpha virt. eigenvalues -- 5.00091 5.01192 5.02188 5.03400 5.03881 Alpha virt. eigenvalues -- 5.05028 5.08260 5.09549 5.10727 5.11861 Alpha virt. eigenvalues -- 5.14745 5.16286 5.16884 5.18086 5.19443 Alpha virt. eigenvalues -- 5.21490 5.22792 5.23634 5.26842 5.28667 Alpha virt. eigenvalues -- 5.30246 5.31238 5.34678 5.36454 5.39653 Alpha virt. eigenvalues -- 5.40402 5.41944 5.42622 5.45360 5.48739 Alpha virt. eigenvalues -- 5.50119 5.55300 5.57680 5.59001 5.60712 Alpha virt. eigenvalues -- 5.63081 5.64849 5.66531 5.69675 5.72502 Alpha virt. eigenvalues -- 5.75927 5.79421 5.88308 5.89948 5.91248 Alpha virt. eigenvalues -- 5.93998 5.95229 5.97033 5.97908 5.99296 Alpha virt. eigenvalues -- 6.02380 6.03511 6.07298 6.09912 6.10882 Alpha virt. eigenvalues -- 6.14757 6.21504 6.28884 6.31086 6.34331 Alpha virt. eigenvalues -- 6.42425 6.44613 6.45314 6.47208 6.48431 Alpha virt. eigenvalues -- 6.49462 6.51331 6.54915 6.56562 6.57493 Alpha virt. eigenvalues -- 6.60405 6.61974 6.64615 6.66351 6.66789 Alpha virt. eigenvalues -- 6.69818 6.71387 6.75850 6.77110 6.81692 Alpha virt. eigenvalues -- 6.89536 6.93520 6.95392 6.97192 6.98754 Alpha virt. eigenvalues -- 7.01174 7.04090 7.05579 7.06277 7.06937 Alpha virt. eigenvalues -- 7.08103 7.13279 7.19510 7.24519 7.25830 Alpha virt. eigenvalues -- 7.29824 7.35594 7.36316 7.45500 7.50523 Alpha virt. eigenvalues -- 7.58570 7.62363 7.69793 7.73958 7.83912 Alpha virt. eigenvalues -- 7.99177 8.00607 8.21084 8.43731 8.54802 Alpha virt. eigenvalues -- 8.64019 13.87687 14.81598 15.31353 15.57581 Alpha virt. eigenvalues -- 17.35650 17.56581 18.22731 18.57801 18.98949 Beta occ. eigenvalues -- -19.35451 -19.35165 -19.31039 -19.30810 -10.37299 Beta occ. eigenvalues -- -10.37136 -10.31228 -10.29850 -10.29546 -1.27605 Beta occ. eigenvalues -- -1.25549 -1.02474 -0.97264 -0.90680 -0.86665 Beta occ. eigenvalues -- -0.80102 -0.74130 -0.68865 -0.67016 -0.62193 Beta occ. eigenvalues -- -0.60957 -0.56871 -0.56249 -0.54336 -0.53501 Beta occ. eigenvalues -- -0.51361 -0.49507 -0.48004 -0.47946 -0.46683 Beta occ. eigenvalues -- -0.45550 -0.45145 -0.44481 -0.41733 -0.36313 Beta occ. eigenvalues -- -0.29535 Beta virt. eigenvalues -- -0.10146 0.02453 0.03400 0.03746 0.04223 Beta virt. eigenvalues -- 0.05362 0.05538 0.05900 0.06332 0.07696 Beta virt. eigenvalues -- 0.07970 0.08174 0.08832 0.10191 0.10825 Beta virt. eigenvalues -- 0.11261 0.11551 0.12228 0.12349 0.12607 Beta virt. eigenvalues -- 0.13172 0.13567 0.13815 0.14646 0.14798 Beta virt. eigenvalues -- 0.15336 0.15817 0.15945 0.16070 0.16332 Beta virt. eigenvalues -- 0.16834 0.17707 0.19131 0.19451 0.19988 Beta virt. eigenvalues -- 0.20283 0.21624 0.21766 0.22332 0.23039 Beta virt. eigenvalues -- 0.23461 0.24079 0.24163 0.24824 0.25330 Beta virt. eigenvalues -- 0.26133 0.26429 0.26939 0.27275 0.27742 Beta virt. eigenvalues -- 0.27823 0.28470 0.28690 0.29203 0.30076 Beta virt. eigenvalues -- 0.30238 0.30540 0.31119 0.31783 0.32686 Beta virt. eigenvalues -- 0.33123 0.33652 0.34012 0.34706 0.35332 Beta virt. eigenvalues -- 0.35471 0.35712 0.36757 0.37314 0.37482 Beta virt. eigenvalues -- 0.38262 0.38413 0.38825 0.39388 0.39871 Beta virt. eigenvalues -- 0.40373 0.40565 0.41173 0.42154 0.42213 Beta virt. eigenvalues -- 0.42406 0.43168 0.43402 0.44463 0.44692 Beta virt. eigenvalues -- 0.45126 0.45343 0.46144 0.46626 0.46753 Beta virt. eigenvalues -- 0.47185 0.48138 0.48812 0.49616 0.50012 Beta virt. eigenvalues -- 0.50524 0.50831 0.51452 0.52188 0.52623 Beta virt. eigenvalues -- 0.53065 0.53627 0.54256 0.54662 0.55667 Beta virt. eigenvalues -- 0.55871 0.56634 0.57006 0.57365 0.57617 Beta virt. eigenvalues -- 0.58329 0.59394 0.59746 0.60374 0.61764 Beta virt. eigenvalues -- 0.62113 0.62782 0.63519 0.64918 0.65205 Beta virt. eigenvalues -- 0.65933 0.66032 0.66950 0.67758 0.68149 Beta virt. eigenvalues -- 0.68785 0.69319 0.70323 0.71442 0.72232 Beta virt. eigenvalues -- 0.73457 0.73873 0.74542 0.75302 0.75945 Beta virt. eigenvalues -- 0.77142 0.77904 0.78344 0.79061 0.79615 Beta virt. eigenvalues -- 0.79819 0.81067 0.81601 0.81721 0.82190 Beta virt. eigenvalues -- 0.82542 0.83330 0.84713 0.84854 0.85744 Beta virt. eigenvalues -- 0.86689 0.87370 0.87575 0.89130 0.89161 Beta virt. eigenvalues -- 0.90104 0.90920 0.91206 0.91622 0.92011 Beta virt. eigenvalues -- 0.92609 0.92884 0.93161 0.94032 0.94466 Beta virt. eigenvalues -- 0.94918 0.95895 0.96604 0.96789 0.98311 Beta virt. eigenvalues -- 0.98633 0.99159 0.99645 0.99802 1.01540 Beta virt. eigenvalues -- 1.02393 1.02827 1.03739 1.05239 1.05474 Beta virt. eigenvalues -- 1.06467 1.06723 1.07285 1.07692 1.08462 Beta virt. eigenvalues -- 1.09131 1.09442 1.10257 1.11205 1.11795 Beta virt. eigenvalues -- 1.13289 1.13761 1.14275 1.15135 1.15926 Beta virt. eigenvalues -- 1.16663 1.16775 1.17636 1.18774 1.19036 Beta virt. eigenvalues -- 1.19836 1.20142 1.21229 1.22596 1.23162 Beta virt. eigenvalues -- 1.23347 1.24998 1.25358 1.25943 1.26340 Beta virt. eigenvalues -- 1.28246 1.28918 1.29232 1.29786 1.30944 Beta virt. eigenvalues -- 1.32053 1.32339 1.32698 1.34257 1.35303 Beta virt. eigenvalues -- 1.36673 1.37393 1.38093 1.38977 1.40584 Beta virt. eigenvalues -- 1.40751 1.41337 1.42007 1.43040 1.43528 Beta virt. eigenvalues -- 1.44755 1.45052 1.45908 1.46307 1.47439 Beta virt. eigenvalues -- 1.48369 1.48831 1.49402 1.50870 1.51537 Beta virt. eigenvalues -- 1.51998 1.52941 1.53378 1.54361 1.54517 Beta virt. eigenvalues -- 1.55543 1.56319 1.56679 1.57546 1.58136 Beta virt. eigenvalues -- 1.58382 1.59237 1.60214 1.61027 1.61673 Beta virt. eigenvalues -- 1.62107 1.63323 1.63843 1.64520 1.64786 Beta virt. eigenvalues -- 1.65243 1.66171 1.66761 1.67777 1.67983 Beta virt. eigenvalues -- 1.69103 1.69203 1.70460 1.71416 1.71997 Beta virt. eigenvalues -- 1.72642 1.73520 1.75117 1.75708 1.76565 Beta virt. eigenvalues -- 1.77611 1.78564 1.79152 1.80072 1.81175 Beta virt. eigenvalues -- 1.81761 1.82056 1.84308 1.84843 1.84940 Beta virt. eigenvalues -- 1.85910 1.87509 1.87794 1.89840 1.90711 Beta virt. eigenvalues -- 1.91513 1.92154 1.92857 1.94029 1.94837 Beta virt. eigenvalues -- 1.95813 1.98219 1.98850 1.99779 1.99896 Beta virt. eigenvalues -- 2.00628 2.01868 2.03811 2.04861 2.06249 Beta virt. eigenvalues -- 2.07697 2.09174 2.09845 2.10561 2.10713 Beta virt. eigenvalues -- 2.11317 2.13078 2.13347 2.14487 2.15932 Beta virt. eigenvalues -- 2.17120 2.17452 2.18516 2.20260 2.22408 Beta virt. eigenvalues -- 2.22548 2.23361 2.24779 2.26427 2.26899 Beta virt. eigenvalues -- 2.29386 2.29488 2.29633 2.32135 2.32534 Beta virt. eigenvalues -- 2.33600 2.34291 2.36057 2.37126 2.39322 Beta virt. eigenvalues -- 2.40547 2.41894 2.42605 2.43607 2.45279 Beta virt. eigenvalues -- 2.46641 2.48676 2.51236 2.51993 2.52392 Beta virt. eigenvalues -- 2.55943 2.58208 2.58430 2.60139 2.60802 Beta virt. eigenvalues -- 2.61933 2.64021 2.65498 2.66877 2.67099 Beta virt. eigenvalues -- 2.70534 2.72136 2.73865 2.74765 2.77066 Beta virt. eigenvalues -- 2.77721 2.80763 2.83649 2.84060 2.87345 Beta virt. eigenvalues -- 2.88370 2.90233 2.90539 2.93365 2.95051 Beta virt. eigenvalues -- 2.96682 2.97318 2.99439 3.03426 3.05792 Beta virt. eigenvalues -- 3.08576 3.09761 3.11620 3.12847 3.14638 Beta virt. eigenvalues -- 3.16110 3.18543 3.18757 3.21402 3.22476 Beta virt. eigenvalues -- 3.23788 3.24209 3.25627 3.27236 3.27978 Beta virt. eigenvalues -- 3.28559 3.31708 3.32930 3.34619 3.38169 Beta virt. eigenvalues -- 3.39189 3.39666 3.41272 3.42656 3.43003 Beta virt. eigenvalues -- 3.44255 3.45433 3.47179 3.47521 3.48997 Beta virt. eigenvalues -- 3.49293 3.50271 3.51185 3.52743 3.53063 Beta virt. eigenvalues -- 3.55551 3.56622 3.57597 3.59322 3.60860 Beta virt. eigenvalues -- 3.61716 3.62115 3.62575 3.65420 3.66425 Beta virt. eigenvalues -- 3.67368 3.68689 3.70332 3.71019 3.72268 Beta virt. eigenvalues -- 3.73959 3.75101 3.76605 3.76924 3.79613 Beta virt. eigenvalues -- 3.79881 3.81323 3.82597 3.85585 3.86274 Beta virt. eigenvalues -- 3.87974 3.88548 3.89610 3.90608 3.92436 Beta virt. eigenvalues -- 3.94958 3.96634 3.97288 3.97683 3.99322 Beta virt. eigenvalues -- 4.01352 4.01866 4.03493 4.04058 4.06073 Beta virt. eigenvalues -- 4.06941 4.07466 4.08883 4.09978 4.11101 Beta virt. eigenvalues -- 4.12140 4.13181 4.16479 4.18591 4.19356 Beta virt. eigenvalues -- 4.22310 4.23442 4.24367 4.25155 4.26848 Beta virt. eigenvalues -- 4.29375 4.30358 4.31229 4.31774 4.33667 Beta virt. eigenvalues -- 4.34661 4.35035 4.37464 4.39717 4.41139 Beta virt. eigenvalues -- 4.43022 4.43174 4.45991 4.47650 4.49247 Beta virt. eigenvalues -- 4.51387 4.53424 4.54805 4.57417 4.58055 Beta virt. eigenvalues -- 4.59413 4.61112 4.62092 4.62418 4.63489 Beta virt. eigenvalues -- 4.64218 4.65986 4.67348 4.68988 4.69580 Beta virt. eigenvalues -- 4.71029 4.75469 4.76588 4.77315 4.77455 Beta virt. eigenvalues -- 4.80790 4.83581 4.85554 4.86624 4.88025 Beta virt. eigenvalues -- 4.90877 4.92877 4.93454 4.95374 4.97531 Beta virt. eigenvalues -- 4.98732 5.00322 5.01304 5.02312 5.03493 Beta virt. eigenvalues -- 5.04050 5.05113 5.08464 5.10245 5.10982 Beta virt. eigenvalues -- 5.11994 5.14831 5.16416 5.16995 5.18202 Beta virt. eigenvalues -- 5.19634 5.21584 5.22845 5.23774 5.26950 Beta virt. eigenvalues -- 5.28737 5.30303 5.31302 5.34763 5.36533 Beta virt. eigenvalues -- 5.39735 5.40459 5.41997 5.42689 5.45408 Beta virt. eigenvalues -- 5.48840 5.50183 5.55345 5.57817 5.59134 Beta virt. eigenvalues -- 5.60852 5.63211 5.65211 5.66968 5.70249 Beta virt. eigenvalues -- 5.72723 5.76046 5.79627 5.88520 5.90376 Beta virt. eigenvalues -- 5.91373 5.94381 5.95344 5.97082 5.98190 Beta virt. eigenvalues -- 5.99641 6.02664 6.03741 6.07869 6.10585 Beta virt. eigenvalues -- 6.11556 6.15718 6.22951 6.29791 6.31341 Beta virt. eigenvalues -- 6.35144 6.43014 6.44978 6.46024 6.47861 Beta virt. eigenvalues -- 6.49528 6.50236 6.52150 6.55190 6.57008 Beta virt. eigenvalues -- 6.57919 6.61680 6.63069 6.65615 6.67035 Beta virt. eigenvalues -- 6.67528 6.70750 6.72204 6.76894 6.78097 Beta virt. eigenvalues -- 6.82660 6.91358 6.95613 6.97429 6.99365 Beta virt. eigenvalues -- 7.01026 7.03061 7.05577 7.06975 7.07907 Beta virt. eigenvalues -- 7.08139 7.09956 7.14751 7.20987 7.25996 Beta virt. eigenvalues -- 7.26737 7.30611 7.37404 7.38124 7.46721 Beta virt. eigenvalues -- 7.52194 7.60170 7.63239 7.70496 7.74615 Beta virt. eigenvalues -- 7.84703 7.99896 8.01247 8.21846 8.44264 Beta virt. eigenvalues -- 8.55336 8.64497 13.89087 14.82991 15.32113 Beta virt. eigenvalues -- 15.58329 17.35656 17.56616 18.22745 18.57842 Beta virt. eigenvalues -- 18.98988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.276407 0.408709 0.305732 0.503891 -0.320484 -0.206619 2 H 0.408709 0.393532 -0.037222 0.014394 -0.058118 -0.011595 3 H 0.305732 -0.037222 0.404384 -0.026340 0.063353 0.016152 4 H 0.503891 0.014394 -0.026340 0.399728 -0.053894 -0.048781 5 C -0.320484 -0.058118 0.063353 -0.053894 6.459389 0.233346 6 H -0.206619 -0.011595 0.016152 -0.048781 0.233346 0.616601 7 C -0.034957 -0.006597 -0.043085 -0.015846 -0.196654 0.014553 8 H 0.002677 -0.002343 0.005227 -0.001533 -0.082188 -0.022851 9 C -0.041831 0.000473 -0.004368 0.001532 0.052428 0.026117 10 H -0.002282 -0.002405 0.000648 -0.000531 -0.007360 0.005252 11 H 0.006271 0.003560 -0.007528 0.000262 -0.076342 -0.000012 12 C -0.004256 -0.000954 -0.000960 -0.000290 0.003296 -0.011896 13 H 0.011318 0.000182 0.000984 0.000260 -0.002458 -0.010323 14 H -0.004228 -0.000207 -0.000224 -0.000287 0.010999 0.000205 15 H 0.001656 0.000146 0.000029 0.000168 -0.001897 -0.001858 16 O 0.087898 0.018456 -0.012461 0.018778 -0.503106 -0.006321 17 O -0.000559 0.013677 -0.002357 0.001773 -0.049117 -0.010710 18 H 0.017054 -0.003232 -0.004600 0.000261 -0.028060 -0.000320 19 O 0.041661 -0.010088 0.024951 0.008210 0.044222 -0.016418 20 O 0.004642 -0.019449 0.013765 -0.004255 -0.043161 -0.003709 7 8 9 10 11 12 1 C -0.034957 0.002677 -0.041831 -0.002282 0.006271 -0.004256 2 H -0.006597 -0.002343 0.000473 -0.002405 0.003560 -0.000954 3 H -0.043085 0.005227 -0.004368 0.000648 -0.007528 -0.000960 4 H -0.015846 -0.001533 0.001532 -0.000531 0.000262 -0.000290 5 C -0.196654 -0.082188 0.052428 -0.007360 -0.076342 0.003296 6 H 0.014553 -0.022851 0.026117 0.005252 -0.000012 -0.011896 7 C 6.129729 0.302115 -0.405287 -0.073243 -0.108557 0.049186 8 H 0.302115 0.608971 -0.142892 -0.005485 -0.005850 0.014983 9 C -0.405287 -0.142892 6.122292 0.505074 0.485495 -0.077540 10 H -0.073243 -0.005485 0.505074 0.442981 -0.024892 -0.049145 11 H -0.108557 -0.005850 0.485495 -0.024892 0.571795 -0.061569 12 C 0.049186 0.014983 -0.077540 -0.049145 -0.061569 5.914537 13 H -0.021136 0.003452 0.022158 0.003776 -0.000005 0.318304 14 H -0.002166 0.000602 -0.033768 -0.006224 -0.015332 0.459972 15 H 0.016071 -0.013438 -0.012127 -0.009399 -0.003540 0.405990 16 O 0.075835 0.058075 0.000003 0.002305 0.003804 0.005858 17 O 0.059963 -0.030670 -0.012494 -0.001268 -0.003011 -0.002220 18 H -0.033316 -0.001443 0.015598 0.000378 -0.000139 0.001676 19 O -0.278016 -0.079622 0.071071 0.013841 0.016837 0.009773 20 O -0.020932 0.045721 -0.013811 -0.005064 -0.002009 -0.003434 13 14 15 16 17 18 1 C 0.011318 -0.004228 0.001656 0.087898 -0.000559 0.017054 2 H 0.000182 -0.000207 0.000146 0.018456 0.013677 -0.003232 3 H 0.000984 -0.000224 0.000029 -0.012461 -0.002357 -0.004600 4 H 0.000260 -0.000287 0.000168 0.018778 0.001773 0.000261 5 C -0.002458 0.010999 -0.001897 -0.503106 -0.049117 -0.028060 6 H -0.010323 0.000205 -0.001858 -0.006321 -0.010710 -0.000320 7 C -0.021136 -0.002166 0.016071 0.075835 0.059963 -0.033316 8 H 0.003452 0.000602 -0.013438 0.058075 -0.030670 -0.001443 9 C 0.022158 -0.033768 -0.012127 0.000003 -0.012494 0.015598 10 H 0.003776 -0.006224 -0.009399 0.002305 -0.001268 0.000378 11 H -0.000005 -0.015332 -0.003540 0.003804 -0.003011 -0.000139 12 C 0.318304 0.459972 0.405990 0.005858 -0.002220 0.001676 13 H 0.386889 -0.027943 0.000781 -0.004229 0.000017 0.000506 14 H -0.027943 0.365159 0.011486 0.000252 0.000023 0.000093 15 H 0.000781 0.011486 0.370458 -0.002414 0.001016 0.000236 16 O -0.004229 0.000252 -0.002414 8.981667 -0.309382 0.043610 17 O 0.000017 0.000023 0.001016 -0.309382 8.905128 0.044781 18 H 0.000506 0.000093 0.000236 0.043610 0.044781 0.446351 19 O 0.002981 -0.001406 0.000205 0.003448 0.006798 0.045635 20 O -0.000076 0.000005 -0.000010 0.021641 -0.181589 0.047836 19 20 1 C 0.041661 0.004642 2 H -0.010088 -0.019449 3 H 0.024951 0.013765 4 H 0.008210 -0.004255 5 C 0.044222 -0.043161 6 H -0.016418 -0.003709 7 C -0.278016 -0.020932 8 H -0.079622 0.045721 9 C 0.071071 -0.013811 10 H 0.013841 -0.005064 11 H 0.016837 -0.002009 12 C 0.009773 -0.003434 13 H 0.002981 -0.000076 14 H -0.001406 0.000005 15 H 0.000205 -0.000010 16 O 0.003448 0.021641 17 O 0.006798 -0.181589 18 H 0.045635 0.047836 19 O 8.859245 -0.339858 20 O -0.339858 8.958850 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001426 -0.003607 0.003784 0.000522 0.016906 0.003038 2 H -0.003607 0.003964 0.002325 -0.001939 0.003558 0.000035 3 H 0.003784 0.002325 -0.001240 0.001756 -0.004417 -0.002261 4 H 0.000522 -0.001939 0.001756 -0.002235 0.003445 0.002751 5 C 0.016906 0.003558 -0.004417 0.003445 0.003964 -0.006864 6 H 0.003038 0.000035 -0.002261 0.002751 -0.006864 -0.011234 7 C -0.002795 -0.000916 0.000958 -0.003022 -0.005053 0.006780 8 H 0.003636 0.001208 0.001163 -0.000218 -0.017853 -0.001463 9 C -0.003218 -0.000804 -0.000129 -0.000521 0.007070 0.002453 10 H 0.000036 -0.000190 -0.000273 0.000128 0.000480 -0.000502 11 H -0.000528 0.000057 0.000662 -0.000315 0.002854 0.001151 12 C 0.000574 -0.000123 -0.000045 0.000208 -0.000052 -0.001198 13 H -0.000050 -0.000025 0.000091 -0.000017 -0.003521 0.001289 14 H 0.000159 0.000022 -0.000104 0.000044 0.000760 -0.000235 15 H -0.000082 0.000006 -0.000065 0.000006 0.001313 -0.000243 16 O -0.007288 -0.002709 0.000047 -0.001431 -0.018418 0.005323 17 O -0.002859 0.000758 0.000920 -0.000103 0.014547 -0.000358 18 H -0.001468 -0.000880 -0.000656 0.000589 0.005576 0.000267 19 O -0.002309 0.001429 0.002913 -0.001027 0.010713 -0.000210 20 O 0.002237 -0.001857 -0.002688 0.001480 -0.010555 -0.000014 7 8 9 10 11 12 1 C -0.002795 0.003636 -0.003218 0.000036 -0.000528 0.000574 2 H -0.000916 0.001208 -0.000804 -0.000190 0.000057 -0.000123 3 H 0.000958 0.001163 -0.000129 -0.000273 0.000662 -0.000045 4 H -0.003022 -0.000218 -0.000521 0.000128 -0.000315 0.000208 5 C -0.005053 -0.017853 0.007070 0.000480 0.002854 -0.000052 6 H 0.006780 -0.001463 0.002453 -0.000502 0.001151 -0.001198 7 C -0.013533 0.023974 -0.009918 -0.001346 0.009412 -0.009913 8 H 0.023974 0.050112 -0.018203 -0.002562 -0.001086 -0.003672 9 C -0.009918 -0.018203 0.011461 0.002383 -0.005648 0.005774 10 H -0.001346 -0.002562 0.002383 0.001439 -0.003029 0.002180 11 H 0.009412 -0.001086 -0.005648 -0.003029 -0.007924 0.002759 12 C -0.009913 -0.003672 0.005774 0.002180 0.002759 0.002644 13 H 0.003099 0.003031 -0.002842 -0.000361 0.000511 -0.001386 14 H -0.002050 -0.000917 0.001384 0.000548 0.001212 -0.000341 15 H -0.001526 -0.002348 0.000516 0.000558 0.000075 0.000847 16 O 0.013238 0.007677 -0.001791 -0.000373 -0.000061 -0.000535 17 O -0.008137 -0.009331 0.001600 0.000160 0.000132 0.000174 18 H 0.002445 -0.003330 0.000793 0.000170 0.000182 0.000041 19 O -0.020651 -0.025143 0.014349 0.000142 -0.001231 0.002594 20 O 0.009993 0.012820 -0.003347 0.000350 0.000443 -0.000548 13 14 15 16 17 18 1 C -0.000050 0.000159 -0.000082 -0.007288 -0.002859 -0.001468 2 H -0.000025 0.000022 0.000006 -0.002709 0.000758 -0.000880 3 H 0.000091 -0.000104 -0.000065 0.000047 0.000920 -0.000656 4 H -0.000017 0.000044 0.000006 -0.001431 -0.000103 0.000589 5 C -0.003521 0.000760 0.001313 -0.018418 0.014547 0.005576 6 H 0.001289 -0.000235 -0.000243 0.005323 -0.000358 0.000267 7 C 0.003099 -0.002050 -0.001526 0.013238 -0.008137 0.002445 8 H 0.003031 -0.000917 -0.002348 0.007677 -0.009331 -0.003330 9 C -0.002842 0.001384 0.000516 -0.001791 0.001600 0.000793 10 H -0.000361 0.000548 0.000558 -0.000373 0.000160 0.000170 11 H 0.000511 0.001212 0.000075 -0.000061 0.000132 0.000182 12 C -0.001386 -0.000341 0.000847 -0.000535 0.000174 0.000041 13 H 0.005055 -0.001541 -0.003598 0.000838 -0.000185 -0.000017 14 H -0.001541 -0.000683 0.001622 -0.000145 0.000000 -0.000026 15 H -0.003598 0.001622 0.002139 -0.000349 0.000153 0.000015 16 O 0.000838 -0.000145 -0.000349 0.251134 -0.065196 -0.003121 17 O -0.000185 0.000000 0.000153 -0.065196 0.387474 0.003626 18 H -0.000017 -0.000026 0.000015 -0.003121 0.003626 -0.016202 19 O -0.000373 0.000307 0.000515 -0.005172 0.008066 -0.001492 20 O 0.000075 -0.000055 -0.000179 0.007448 -0.020814 -0.000790 19 20 1 C -0.002309 0.002237 2 H 0.001429 -0.001857 3 H 0.002913 -0.002688 4 H -0.001027 0.001480 5 C 0.010713 -0.010555 6 H -0.000210 -0.000014 7 C -0.020651 0.009993 8 H -0.025143 0.012820 9 C 0.014349 -0.003347 10 H 0.000142 0.000350 11 H -0.001231 0.000443 12 C 0.002594 -0.000548 13 H -0.000373 0.000075 14 H 0.000307 -0.000055 15 H 0.000515 -0.000179 16 O -0.005172 0.007448 17 O 0.008066 -0.020814 18 H -0.001492 -0.000790 19 O 0.274428 -0.075105 20 O -0.075105 0.399828 Mulliken charges and spin densities: 1 2 1 C -1.052700 0.008112 2 H 0.299082 0.000310 3 H 0.303921 0.002742 4 H 0.202502 0.000100 5 C 0.555805 0.004452 6 H 0.439189 -0.001495 7 C 0.592343 -0.008960 8 H 0.346491 0.017495 9 C -0.558124 0.001362 10 H 0.213043 -0.000061 11 H 0.220762 -0.000373 12 C -0.971311 -0.000020 13 H 0.314560 0.000071 14 H 0.242989 -0.000038 15 H 0.236441 -0.000626 16 O -0.483715 0.179115 17 O -0.429799 0.310626 18 H 0.407096 -0.014277 19 O -0.423471 0.182742 20 O -0.455103 0.318723 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.247195 0.011263 5 C 0.994994 0.002957 7 C 0.938833 0.008535 9 C -0.124319 0.000928 12 C -0.177321 -0.000612 16 O -0.483715 0.179115 17 O -0.022703 0.296348 19 O -0.423471 0.182742 20 O -0.455103 0.318723 Electronic spatial extent (au): = 1266.5779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8069 Y= -1.4829 Z= 1.3514 Tot= 4.3033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9349 YY= -59.7376 ZZ= -54.3534 XY= -0.0293 XZ= 3.0833 YZ= -3.0944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7404 YY= -3.0623 ZZ= 2.3219 XY= -0.0293 XZ= 3.0833 YZ= -3.0944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9995 YYY= -5.6934 ZZZ= -2.1850 XYY= -2.7974 XXY= 5.2964 XXZ= 3.9808 XZZ= 2.0059 YZZ= 2.3859 YYZ= 0.5231 XYZ= -2.9689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.9512 YYYY= -414.2167 ZZZZ= -287.1687 XXXY= 2.7457 XXXZ= -2.3671 YYYX= -9.6084 YYYZ= -1.8555 ZZZX= -4.4825 ZZZY= 1.2462 XXYY= -225.6358 XXZZ= -203.4888 YYZZ= -116.4257 XXYZ= -5.2356 YYXZ= 0.6263 ZZXY= -0.1561 N-N= 5.202820241688D+02 E-N=-2.206819657480D+03 KE= 4.949858433341D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00613 6.89444 2.46011 2.29974 2 H(1) -0.00027 -1.18573 -0.42310 -0.39552 3 H(1) 0.00068 3.04487 1.08649 1.01566 4 H(1) -0.00035 -1.56471 -0.55833 -0.52193 5 C(13) 0.00022 0.25236 0.09005 0.08418 6 H(1) -0.00056 -2.51613 -0.89782 -0.83929 7 C(13) -0.00293 -3.29886 -1.17712 -1.10038 8 H(1) 0.00573 25.62232 9.14268 8.54669 9 C(13) -0.00056 -0.63356 -0.22607 -0.21133 10 H(1) -0.00005 -0.20989 -0.07490 -0.07001 11 H(1) -0.00016 -0.70744 -0.25243 -0.23598 12 C(13) -0.00017 -0.19144 -0.06831 -0.06386 13 H(1) 0.00000 -0.01954 -0.00697 -0.00652 14 H(1) 0.00008 0.34068 0.12156 0.11364 15 H(1) 0.00010 0.44298 0.15807 0.14776 16 O(17) 0.02634 -15.96557 -5.69691 -5.32554 17 O(17) 0.02740 -16.60750 -5.92597 -5.53966 18 H(1) -0.00350 -15.65708 -5.58683 -5.22264 19 O(17) 0.02731 -16.55762 -5.90817 -5.52303 20 O(17) 0.02662 -16.13800 -5.75844 -5.38306 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.017429 -0.011561 0.028990 2 Atom -0.005193 -0.000849 0.006042 3 Atom -0.001248 -0.001789 0.003038 4 Atom -0.004219 0.000094 0.004125 5 Atom -0.005282 0.006612 -0.001330 6 Atom 0.003115 0.000085 -0.003200 7 Atom 0.004537 0.005967 -0.010504 8 Atom 0.003269 -0.000903 -0.002366 9 Atom 0.005904 -0.002522 -0.003382 10 Atom 0.006404 -0.003036 -0.003368 11 Atom 0.003210 -0.001616 -0.001594 12 Atom 0.002635 -0.001176 -0.001459 13 Atom 0.002240 -0.000591 -0.001649 14 Atom 0.001706 -0.000716 -0.000990 15 Atom 0.002319 -0.001178 -0.001142 16 Atom 0.049804 -0.384379 0.334575 17 Atom -0.207575 -0.667359 0.874934 18 Atom -0.033989 0.055344 -0.021356 19 Atom -0.365976 -0.135403 0.501379 20 Atom -0.514258 -0.475225 0.989483 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001114 0.003028 0.002568 2 Atom -0.001025 0.001962 -0.002720 3 Atom -0.000561 -0.003065 -0.002395 4 Atom -0.000844 -0.000145 -0.003657 5 Atom -0.011012 0.001538 -0.016359 6 Atom 0.004694 -0.005022 -0.002119 7 Atom -0.007773 0.010902 -0.006494 8 Atom -0.000418 0.003984 0.004449 9 Atom 0.002562 -0.001597 0.000344 10 Atom -0.000390 -0.000405 0.000189 11 Atom 0.001620 -0.003016 -0.000672 12 Atom 0.000861 -0.000335 -0.000234 13 Atom 0.001590 -0.000070 0.000103 14 Atom 0.000490 -0.000050 0.000019 15 Atom 0.000651 0.001236 0.000351 16 Atom -0.243452 0.631302 -0.276295 17 Atom -0.190356 0.942662 -0.314334 18 Atom -0.033185 -0.012118 0.042341 19 Atom -0.206030 0.384117 -0.576889 20 Atom -0.254084 0.632841 -0.663876 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0179 -2.401 -0.857 -0.801 0.9766 0.2019 -0.0741 1 C(13) Bbb -0.0114 -1.536 -0.548 -0.512 -0.2056 0.9775 -0.0467 Bcc 0.0293 3.937 1.405 1.313 0.0630 0.0608 0.9962 Baa -0.0056 -2.989 -1.066 -0.997 0.9818 0.1350 -0.1339 2 H(1) Bbb -0.0018 -0.942 -0.336 -0.314 -0.0814 0.9347 0.3460 Bcc 0.0074 3.931 1.403 1.311 0.1719 -0.3288 0.9286 Baa -0.0042 -2.216 -0.791 -0.739 0.6199 0.6262 0.4728 3 H(1) Bbb -0.0010 -0.537 -0.192 -0.179 -0.6774 0.7312 -0.0804 Bcc 0.0052 2.752 0.982 0.918 -0.3960 -0.2704 0.8775 Baa -0.0045 -2.397 -0.855 -0.799 0.9493 0.2834 0.1363 4 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 -0.3131 0.8117 0.4931 Bcc 0.0063 3.358 1.198 1.120 0.0291 -0.5108 0.8592 Baa -0.0174 -2.340 -0.835 -0.781 0.4973 0.6320 0.5943 5 C(13) Bbb -0.0054 -0.727 -0.259 -0.243 0.8017 -0.0729 -0.5933 Bcc 0.0229 3.067 1.094 1.023 -0.3316 0.7715 -0.5429 Baa -0.0060 -3.212 -1.146 -1.071 0.5204 -0.1061 0.8473 6 H(1) Bbb -0.0029 -1.530 -0.546 -0.511 -0.3843 0.8570 0.3433 Bcc 0.0089 4.742 1.692 1.582 0.7626 0.5042 -0.4052 Baa -0.0165 -2.210 -0.789 -0.737 -0.4244 0.1130 0.8984 7 C(13) Bbb -0.0018 -0.245 -0.087 -0.082 0.6104 0.7685 0.1917 Bcc 0.0183 2.455 0.876 0.819 0.6688 -0.6297 0.3951 Baa -0.0072 -3.861 -1.378 -1.288 -0.3132 -0.5596 0.7673 8 H(1) Bbb 0.0014 0.725 0.259 0.242 -0.5411 0.7691 0.3401 Bcc 0.0059 3.137 1.119 1.046 0.7805 0.3086 0.5437 Baa -0.0042 -0.562 -0.201 -0.187 0.2679 -0.5723 0.7751 9 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 -0.1184 0.7788 0.6160 Bcc 0.0068 0.916 0.327 0.306 0.9561 0.2568 -0.1409 Baa -0.0035 -1.845 -0.658 -0.615 0.0223 -0.3906 0.9203 10 H(1) Bbb -0.0030 -1.589 -0.567 -0.530 0.0550 0.9196 0.3890 Bcc 0.0064 3.435 1.226 1.146 0.9982 -0.0419 -0.0420 Baa -0.0031 -1.631 -0.582 -0.544 0.4513 -0.0935 0.8874 11 H(1) Bbb -0.0021 -1.100 -0.393 -0.367 -0.1843 0.9633 0.1953 Bcc 0.0051 2.731 0.975 0.911 0.8731 0.2517 -0.4175 Baa -0.0016 -0.214 -0.076 -0.071 -0.0478 0.5577 0.8287 12 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 -0.2250 0.8023 -0.5529 Bcc 0.0029 0.383 0.137 0.128 0.9732 0.2129 -0.0872 Baa -0.0017 -0.901 -0.321 -0.301 0.1290 -0.2765 0.9523 13 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.3883 0.8695 0.3051 Bcc 0.0030 1.576 0.562 0.526 0.9124 0.4092 -0.0048 Baa -0.0010 -0.531 -0.190 -0.177 0.0447 -0.1463 0.9882 14 H(1) Bbb -0.0008 -0.430 -0.154 -0.144 -0.1864 0.9706 0.1521 Bcc 0.0018 0.962 0.343 0.321 0.9815 0.1910 -0.0161 Baa -0.0016 -0.853 -0.304 -0.285 -0.2111 -0.4122 0.8863 15 H(1) Bbb -0.0012 -0.666 -0.237 -0.222 -0.2836 0.8936 0.3480 Bcc 0.0028 1.519 0.542 0.507 0.9354 0.1779 0.3055 Baa -0.4938 35.733 12.751 11.919 0.4647 0.8835 -0.0595 16 O(17) Bbb -0.4476 32.387 11.556 10.803 -0.6471 0.3847 0.6582 Bcc 0.9414 -68.120 -24.307 -22.722 0.6044 -0.2674 0.7505 Baa -0.7553 54.656 19.503 18.231 0.8554 0.2687 -0.4428 17 O(17) Bbb -0.7281 52.685 18.799 17.574 -0.1546 0.9484 0.2769 Bcc 1.4834 -107.341 -38.302 -35.805 0.4943 -0.1684 0.8528 Baa -0.0454 -24.246 -8.652 -8.088 0.8815 0.3974 -0.2551 18 H(1) Bbb -0.0392 -20.894 -7.455 -6.969 0.3765 -0.2655 0.8876 Bcc 0.0846 45.140 16.107 15.057 -0.2850 0.8784 0.3836 Baa -0.5142 37.205 13.276 12.410 0.8702 -0.2074 -0.4470 19 O(17) Bbb -0.4684 33.894 12.094 11.306 0.3851 0.8521 0.3543 Bcc 0.9826 -71.099 -25.370 -23.716 0.3074 -0.4805 0.8214 Baa -0.7514 54.369 19.400 18.136 0.8669 0.4808 -0.1318 20 O(17) Bbb -0.7275 52.642 18.784 17.559 -0.3792 0.8074 0.4520 Bcc 1.4789 -107.011 -38.184 -35.695 0.3237 -0.3418 0.8823 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.7763290965,-0.7860257936,1.6715858099\H,1.5928829977,- 0.0692200366,1.6914863734\H,0.0077436118,-0.4429924248,2.3636994401\H, 1.1436607702,-1.7537266631,2.0055884752\C,0.184689601,-0.9171899903,0. 2775301078\H,-0.5372580174,-1.7334916855,0.2581323999\C,-0.5429799581, 0.369480152,-0.2063702536\H,-0.4744736541,0.3981246208,-1.2987447743\C ,-1.9958991954,0.4224937259,0.2444971748\H,-2.334885761,1.4525090122,0 .1365307654\H,-2.0555608154,0.1825879408,1.308088358\C,-2.900891649,-0 .5010726744,-0.5613403412\H,-2.6119799037,-1.5482840536,-0.4677287549\ H,-3.930381014,-0.4152667802,-0.2178048828\H,-2.8785325179,-0.24347215 75,-1.6205795799\O,1.1449475843,-1.3625833724,-0.6669069082\O,2.044709 8836,-0.3963321862,-1.0086958729\H,1.7069633031,0.6384000482,-0.572340 2403\O,0.0616691858,1.5479734343,0.2962858966\O,1.3501564521,1.6874958 841,-0.1169181928\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8288862\ S2=0.757489\S2-1=0.\S2A=0.750033\RMSD=9.426e-09\RMSF=2.133e-06\Dipole= -1.4975052,-0.596238,0.5180254\Quadrupole=0.5463049,-2.1794619,1.63315 7,-0.0638266,2.2933309,-2.3790548\PG=C01 [X(C5H11O4)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 4 days 4 hours 33 minutes 7.0 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:01:19 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-ts14.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.7763290965,-0.7860257936,1.6715858099 H,0,1.5928829977,-0.0692200366,1.6914863734 H,0,0.0077436118,-0.4429924248,2.3636994401 H,0,1.1436607702,-1.7537266631,2.0055884752 C,0,0.184689601,-0.9171899903,0.2775301078 H,0,-0.5372580174,-1.7334916855,0.2581323999 C,0,-0.5429799581,0.369480152,-0.2063702536 H,0,-0.4744736541,0.3981246208,-1.2987447743 C,0,-1.9958991954,0.4224937259,0.2444971748 H,0,-2.334885761,1.4525090122,0.1365307654 H,0,-2.0555608154,0.1825879408,1.308088358 C,0,-2.900891649,-0.5010726744,-0.5613403412 H,0,-2.6119799037,-1.5482840536,-0.4677287549 H,0,-3.930381014,-0.4152667802,-0.2178048828 H,0,-2.8785325179,-0.2434721575,-1.6205795799 O,0,1.1449475843,-1.3625833724,-0.6669069082 O,0,2.0447098836,-0.3963321862,-1.0086958729 H,0,1.7069633031,0.6384000482,-0.5723402403 O,0,0.0616691858,1.5479734343,0.2962858966 O,0,1.3501564521,1.6874958841,-0.1169181928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5554 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4186 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5222 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4167 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5236 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3638 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1727 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.198 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3603 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1016 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1157 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.4792 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8598 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5805 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6524 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.8012 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.3305 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.9741 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.7063 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.6174 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.6716 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.624 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.5327 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 112.2148 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7521 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 107.7893 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.8613 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.4871 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.4513 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9036 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6889 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6202 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.459 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2959 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.3048 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0034 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.4077 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.7509 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8979 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 113.0154 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 109.9916 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.4458 calculate D2E/DX2 analytically ! ! A34 A(18,20,19) 107.9241 calculate D2E/DX2 analytically ! ! A35 L(17,18,20,1,-1) 179.2525 calculate D2E/DX2 analytically ! ! A36 L(17,18,20,1,-2) 180.3414 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 172.483 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -67.0314 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.3922 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -67.8901 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 52.5955 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -179.9809 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 51.5387 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 172.0243 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -60.5522 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 151.4152 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -86.2883 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 32.9904 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -86.9188 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 35.3777 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 154.6564 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 23.8338 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 146.1303 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -94.591 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -74.062 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 168.8158 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 54.2455 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 163.1437 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 47.6394 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -75.8394 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -76.3431 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 168.1526 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 44.6738 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 40.2277 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -75.2766 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 161.2447 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 61.5097 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -56.8173 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -175.3729 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.3543 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -178.8778 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -59.3358 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.8488 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -59.0809 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 60.4611 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.5653 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 58.2026 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 177.7446 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -9.3722 calculate D2E/DX2 analytically ! ! D44 D(16,17,20,19) -13.1249 calculate D2E/DX2 analytically ! ! D45 D(7,19,20,18) -13.8847 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 0.776329 -0.786026 1.671586 2 1 0 1.592883 -0.069220 1.691486 3 1 0 0.007744 -0.442992 2.363699 4 1 0 1.143661 -1.753727 2.005588 5 6 0 0.184690 -0.917190 0.277530 6 1 0 -0.537258 -1.733492 0.258132 7 6 0 -0.542980 0.369480 -0.206370 8 1 0 -0.474474 0.398125 -1.298745 9 6 0 -1.995899 0.422494 0.244497 10 1 0 -2.334886 1.452509 0.136531 11 1 0 -2.055561 0.182588 1.308088 12 6 0 -2.900892 -0.501073 -0.561340 13 1 0 -2.611980 -1.548284 -0.467729 14 1 0 -3.930381 -0.415267 -0.217805 15 1 0 -2.878533 -0.243472 -1.620580 16 8 0 1.144948 -1.362583 -0.666907 17 8 0 2.044710 -0.396332 -1.008696 18 1 0 1.706963 0.638400 -0.572340 19 8 0 0.061669 1.547973 0.296286 20 8 0 1.350156 1.687496 -0.116918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086723 0.000000 3 H 1.089687 1.761886 0.000000 4 H 1.087628 1.771447 1.771038 0.000000 5 C 1.520077 2.168256 2.146689 2.146067 0.000000 6 H 2.149664 3.059707 2.528997 2.424768 1.089923 7 C 2.569531 2.890714 2.751121 3.499361 1.555372 8 H 3.433596 3.665223 3.788603 4.262328 2.156198 9 C 3.344002 3.900630 3.042149 4.206449 2.559455 10 H 4.128812 4.490091 3.747148 5.086611 3.461736 11 H 3.014953 3.677165 2.400602 3.804056 2.700053 12 C 4.311509 5.045368 4.125456 4.951431 3.224542 13 H 4.079012 4.952849 4.012681 4.501593 2.962271 14 H 5.085310 5.854194 4.708902 5.699198 4.175056 15 H 4.948811 5.567199 4.923909 5.622099 3.666067 16 O 2.436564 2.726803 3.365034 2.700968 1.418602 17 O 2.990746 2.757197 3.940109 3.426415 2.320635 18 H 2.816074 2.374584 3.560490 3.561642 2.336548 19 O 2.801739 2.628025 2.870723 3.872163 2.468302 20 O 3.105855 2.532843 3.534758 4.048418 2.880675 6 7 8 9 10 6 H 0.000000 7 C 2.153668 0.000000 8 H 2.640378 1.094895 0.000000 9 C 2.603093 1.522191 2.167239 0.000000 10 H 3.660171 2.121664 2.575437 1.089725 0.000000 11 H 2.660641 2.148584 3.056448 1.091943 1.750220 12 C 2.788755 2.538427 2.690692 1.523601 2.150318 13 H 2.205821 2.833176 3.007994 2.184213 3.073544 14 H 3.671174 3.477132 3.711244 2.158190 2.481883 15 H 3.351311 2.798304 2.508929 2.168194 2.501867 16 O 1.955271 2.461958 2.474235 3.725866 4.547472 17 O 3.171657 2.815375 2.657363 4.309001 4.889848 18 H 3.369285 2.295321 2.311723 3.798030 4.183517 19 O 3.335893 1.416725 2.038069 2.345842 2.403770 20 O 3.925067 2.308491 2.527542 3.595405 3.701215 11 12 13 14 15 11 H 0.000000 12 C 2.162577 0.000000 13 H 2.541465 1.090360 0.000000 14 H 2.490127 1.088682 1.756238 0.000000 15 H 3.071792 1.090342 1.761434 1.761725 0.000000 16 O 4.065884 4.137893 3.766784 5.182476 4.283724 17 O 4.744982 4.966898 4.827463 6.027236 4.963475 18 H 4.230882 4.746667 4.842086 5.745917 4.785737 19 O 2.714900 3.702820 4.161602 4.478288 3.940614 20 O 3.986766 4.801953 5.127559 5.684704 4.885841 16 17 18 19 20 16 O 0.000000 17 O 1.363830 0.000000 18 H 2.080562 1.172668 0.000000 19 O 3.251549 3.068510 2.070949 0.000000 20 O 3.106056 2.370656 1.198049 1.360295 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782850 -0.749431 1.684450 2 1 0 1.600316 -0.033401 1.688684 3 1 0 0.015346 -0.391099 2.369981 4 1 0 1.149289 -1.710438 2.038176 5 6 0 0.189732 -0.908819 0.293968 6 1 0 -0.533251 -1.724432 0.292220 7 6 0 -0.536788 0.368426 -0.215930 8 1 0 -0.469276 0.374252 -1.308726 9 6 0 -1.989214 0.432649 0.235070 10 1 0 -2.327017 1.460624 0.106008 11 1 0 -2.048171 0.214998 1.303476 12 6 0 -2.896117 -0.506335 -0.550548 13 1 0 -2.608424 -1.551738 -0.435434 14 1 0 -3.925174 -0.412097 -0.207928 15 1 0 -2.874436 -0.270856 -1.614938 16 8 0 1.148543 -1.374980 -0.641879 17 8 0 2.049187 -0.417190 -1.004522 18 1 0 1.713143 0.626824 -0.589479 19 8 0 0.069805 1.556355 0.261544 20 8 0 1.358075 1.685618 -0.155655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1462715 1.2400373 1.0595612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.2948208184 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 = 520.2820241688 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts14.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 = 0.7575 S= 0.5037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.828886165 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.89950344D+02 **** Warning!!: The largest beta MO coefficient is 0.90557721D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D+02 9.46D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 4.47D+01 6.63D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.85D+00 2.34D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.73D-02 2.69D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-03 3.39D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-05 3.06D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-07 3.13D-05. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-09 3.76D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.95D-11 2.61D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-13 2.93D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 111.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35987 -19.35676 -19.31867 -19.31634 -10.37309 Alpha occ. eigenvalues -- -10.37137 -10.31228 -10.29850 -10.29573 -1.29023 Alpha occ. eigenvalues -- -1.27029 -1.03880 -0.99055 -0.91195 -0.87009 Alpha occ. eigenvalues -- -0.80413 -0.74340 -0.69362 -0.67532 -0.63109 Alpha occ. eigenvalues -- -0.61439 -0.58405 -0.57104 -0.55360 -0.54768 Alpha occ. eigenvalues -- -0.51942 -0.50533 -0.49414 -0.48203 -0.47232 Alpha occ. eigenvalues -- -0.46734 -0.46068 -0.44747 -0.43146 -0.37749 Alpha occ. eigenvalues -- -0.36891 -0.34742 Alpha virt. eigenvalues -- 0.02458 0.03400 0.03761 0.04282 0.05392 Alpha virt. eigenvalues -- 0.05555 0.06025 0.06388 0.07753 0.08021 Alpha virt. eigenvalues -- 0.08174 0.08830 0.10149 0.10833 0.11252 Alpha virt. eigenvalues -- 0.11521 0.12242 0.12272 0.12359 0.13120 Alpha virt. eigenvalues -- 0.13515 0.13739 0.14450 0.14821 0.15331 Alpha virt. eigenvalues -- 0.15666 0.15938 0.16027 0.16291 0.16771 Alpha virt. eigenvalues -- 0.17707 0.18979 0.19420 0.19917 0.20106 Alpha virt. eigenvalues -- 0.21513 0.21713 0.22312 0.22999 0.23411 Alpha virt. eigenvalues -- 0.24000 0.24205 0.24777 0.25331 0.26075 Alpha virt. eigenvalues -- 0.26365 0.26964 0.27267 0.27748 0.27792 Alpha virt. eigenvalues -- 0.28503 0.28671 0.29189 0.30098 0.30201 Alpha virt. eigenvalues -- 0.30495 0.31072 0.31798 0.32659 0.33103 Alpha virt. eigenvalues -- 0.33664 0.33987 0.34685 0.35319 0.35473 Alpha virt. eigenvalues -- 0.35611 0.36728 0.37307 0.37452 0.38260 Alpha virt. eigenvalues -- 0.38431 0.38763 0.39351 0.39843 0.40331 Alpha virt. eigenvalues -- 0.40507 0.41138 0.42127 0.42169 0.42360 Alpha virt. eigenvalues -- 0.43139 0.43316 0.44342 0.44579 0.45140 Alpha virt. eigenvalues -- 0.45307 0.46098 0.46587 0.46694 0.47166 Alpha virt. eigenvalues -- 0.48084 0.48775 0.49566 0.49886 0.50508 Alpha virt. eigenvalues -- 0.50789 0.51384 0.52149 0.52584 0.53007 Alpha virt. eigenvalues -- 0.53599 0.54192 0.54638 0.55587 0.55867 Alpha virt. eigenvalues -- 0.56593 0.56982 0.57336 0.57582 0.58239 Alpha virt. eigenvalues -- 0.59324 0.59682 0.60336 0.61723 0.62023 Alpha virt. eigenvalues -- 0.62762 0.63433 0.64837 0.65146 0.65861 Alpha virt. eigenvalues -- 0.65985 0.66896 0.67703 0.68092 0.68699 Alpha virt. eigenvalues -- 0.69260 0.70243 0.71416 0.72181 0.73376 Alpha virt. eigenvalues -- 0.73863 0.74503 0.75192 0.75885 0.77105 Alpha virt. eigenvalues -- 0.77865 0.78294 0.78980 0.79539 0.79688 Alpha virt. eigenvalues -- 0.80945 0.81545 0.81648 0.82142 0.82506 Alpha virt. eigenvalues -- 0.83234 0.84622 0.84776 0.85662 0.86614 Alpha virt. eigenvalues -- 0.87282 0.87492 0.89060 0.89088 0.90035 Alpha virt. eigenvalues -- 0.90845 0.91136 0.91540 0.91946 0.92546 Alpha virt. eigenvalues -- 0.92852 0.93114 0.93957 0.94311 0.94881 Alpha virt. eigenvalues -- 0.95793 0.96544 0.96720 0.98255 0.98530 Alpha virt. eigenvalues -- 0.99059 0.99557 0.99713 1.01453 1.02309 Alpha virt. eigenvalues -- 1.02749 1.03685 1.05206 1.05406 1.06385 Alpha virt. eigenvalues -- 1.06611 1.07223 1.07633 1.08403 1.09115 Alpha virt. eigenvalues -- 1.09408 1.10185 1.11160 1.11738 1.13209 Alpha virt. eigenvalues -- 1.13658 1.14184 1.15107 1.15884 1.16633 Alpha virt. eigenvalues -- 1.16724 1.17588 1.18729 1.18999 1.19760 Alpha virt. eigenvalues -- 1.20074 1.21192 1.22500 1.23071 1.23320 Alpha virt. eigenvalues -- 1.24941 1.25278 1.25905 1.26315 1.28160 Alpha virt. eigenvalues -- 1.28862 1.29071 1.29693 1.30799 1.31995 Alpha virt. eigenvalues -- 1.32277 1.32595 1.34184 1.35216 1.36585 Alpha virt. eigenvalues -- 1.37224 1.37977 1.38735 1.40435 1.40677 Alpha virt. eigenvalues -- 1.41119 1.41890 1.42958 1.43373 1.44605 Alpha virt. eigenvalues -- 1.44974 1.45844 1.46188 1.47328 1.48174 Alpha virt. eigenvalues -- 1.48788 1.49348 1.50750 1.51496 1.51941 Alpha virt. eigenvalues -- 1.52869 1.53317 1.54274 1.54466 1.55505 Alpha virt. eigenvalues -- 1.56233 1.56630 1.57468 1.58057 1.58303 Alpha virt. eigenvalues -- 1.59192 1.60136 1.60949 1.61595 1.62028 Alpha virt. eigenvalues -- 1.63223 1.63800 1.64436 1.64730 1.65151 Alpha virt. eigenvalues -- 1.66080 1.66687 1.67718 1.67906 1.69009 Alpha virt. eigenvalues -- 1.69070 1.70391 1.71343 1.71947 1.72542 Alpha virt. eigenvalues -- 1.73403 1.75045 1.75624 1.76468 1.77485 Alpha virt. eigenvalues -- 1.78452 1.78997 1.79930 1.81058 1.81616 Alpha virt. eigenvalues -- 1.81933 1.84166 1.84723 1.84806 1.85794 Alpha virt. eigenvalues -- 1.87419 1.87655 1.89734 1.90624 1.91408 Alpha virt. eigenvalues -- 1.92047 1.92758 1.93883 1.94620 1.95612 Alpha virt. eigenvalues -- 1.98117 1.98778 1.99597 1.99760 2.00432 Alpha virt. eigenvalues -- 2.01723 2.03701 2.04670 2.06061 2.07518 Alpha virt. eigenvalues -- 2.09019 2.09727 2.10371 2.10607 2.11183 Alpha virt. eigenvalues -- 2.12809 2.13275 2.14344 2.15701 2.16939 Alpha virt. eigenvalues -- 2.17266 2.18324 2.20023 2.22175 2.22371 Alpha virt. eigenvalues -- 2.23164 2.24543 2.26180 2.26799 2.29075 Alpha virt. eigenvalues -- 2.29237 2.29463 2.31951 2.32237 2.33145 Alpha virt. eigenvalues -- 2.33910 2.35812 2.36853 2.39048 2.40198 Alpha virt. eigenvalues -- 2.41484 2.42323 2.43269 2.45001 2.46362 Alpha virt. eigenvalues -- 2.48358 2.50846 2.51735 2.52105 2.55665 Alpha virt. eigenvalues -- 2.57891 2.58086 2.59774 2.60531 2.61618 Alpha virt. eigenvalues -- 2.63813 2.65191 2.66636 2.66786 2.70278 Alpha virt. eigenvalues -- 2.71867 2.73350 2.74525 2.76771 2.77354 Alpha virt. eigenvalues -- 2.80475 2.83311 2.83784 2.86989 2.88008 Alpha virt. eigenvalues -- 2.89925 2.90303 2.93088 2.94751 2.96449 Alpha virt. eigenvalues -- 2.96981 2.99036 3.03003 3.05599 3.08318 Alpha virt. eigenvalues -- 3.09574 3.11439 3.12482 3.14335 3.15911 Alpha virt. eigenvalues -- 3.18252 3.18590 3.21133 3.22141 3.23509 Alpha virt. eigenvalues -- 3.23918 3.25173 3.26978 3.27696 3.28366 Alpha virt. eigenvalues -- 3.31604 3.32829 3.34319 3.37930 3.39015 Alpha virt. eigenvalues -- 3.39608 3.40952 3.42501 3.42877 3.44178 Alpha virt. eigenvalues -- 3.45335 3.47120 3.47425 3.48838 3.49190 Alpha virt. eigenvalues -- 3.50098 3.51060 3.52644 3.52976 3.55479 Alpha virt. eigenvalues -- 3.56523 3.57438 3.59218 3.60736 3.61607 Alpha virt. eigenvalues -- 3.62048 3.62477 3.65332 3.66347 3.67310 Alpha virt. eigenvalues -- 3.68643 3.70230 3.70937 3.72232 3.73908 Alpha virt. eigenvalues -- 3.75041 3.76543 3.76873 3.79529 3.79732 Alpha virt. eigenvalues -- 3.81247 3.82512 3.85465 3.86197 3.87894 Alpha virt. eigenvalues -- 3.88464 3.89491 3.90516 3.92315 3.94891 Alpha virt. eigenvalues -- 3.96547 3.97196 3.97616 3.99220 4.01226 Alpha virt. eigenvalues -- 4.01791 4.03345 4.03980 4.05954 4.06873 Alpha virt. eigenvalues -- 4.07318 4.08810 4.09856 4.11020 4.12018 Alpha virt. eigenvalues -- 4.13101 4.16394 4.18471 4.19192 4.22189 Alpha virt. eigenvalues -- 4.23299 4.23858 4.25092 4.26704 4.29011 Alpha virt. eigenvalues -- 4.30271 4.31008 4.31707 4.33423 4.34481 Alpha virt. eigenvalues -- 4.34862 4.37258 4.39317 4.41043 4.42847 Alpha virt. eigenvalues -- 4.42945 4.45861 4.47525 4.49053 4.50839 Alpha virt. eigenvalues -- 4.53065 4.54524 4.57280 4.57986 4.59271 Alpha virt. eigenvalues -- 4.60559 4.61940 4.62266 4.63299 4.63924 Alpha virt. eigenvalues -- 4.65881 4.67119 4.68868 4.69480 4.70907 Alpha virt. eigenvalues -- 4.75320 4.76500 4.77041 4.77356 4.80559 Alpha virt. eigenvalues -- 4.83441 4.85441 4.86304 4.87861 4.90829 Alpha virt. eigenvalues -- 4.92546 4.93195 4.95141 4.97390 4.98433 Alpha virt. eigenvalues -- 5.00091 5.01192 5.02188 5.03400 5.03881 Alpha virt. eigenvalues -- 5.05028 5.08260 5.09549 5.10727 5.11861 Alpha virt. eigenvalues -- 5.14745 5.16286 5.16884 5.18086 5.19443 Alpha virt. eigenvalues -- 5.21490 5.22792 5.23634 5.26842 5.28667 Alpha virt. eigenvalues -- 5.30246 5.31238 5.34678 5.36454 5.39653 Alpha virt. eigenvalues -- 5.40402 5.41944 5.42622 5.45360 5.48739 Alpha virt. eigenvalues -- 5.50119 5.55300 5.57680 5.59001 5.60712 Alpha virt. eigenvalues -- 5.63081 5.64849 5.66531 5.69675 5.72502 Alpha virt. eigenvalues -- 5.75927 5.79421 5.88308 5.89948 5.91248 Alpha virt. eigenvalues -- 5.93998 5.95229 5.97033 5.97908 5.99296 Alpha virt. eigenvalues -- 6.02380 6.03511 6.07298 6.09912 6.10882 Alpha virt. eigenvalues -- 6.14757 6.21504 6.28884 6.31086 6.34331 Alpha virt. eigenvalues -- 6.42425 6.44613 6.45314 6.47208 6.48431 Alpha virt. eigenvalues -- 6.49463 6.51331 6.54915 6.56562 6.57493 Alpha virt. eigenvalues -- 6.60405 6.61974 6.64615 6.66351 6.66789 Alpha virt. eigenvalues -- 6.69818 6.71387 6.75850 6.77110 6.81692 Alpha virt. eigenvalues -- 6.89536 6.93520 6.95392 6.97192 6.98754 Alpha virt. eigenvalues -- 7.01174 7.04090 7.05579 7.06277 7.06937 Alpha virt. eigenvalues -- 7.08103 7.13279 7.19510 7.24519 7.25830 Alpha virt. eigenvalues -- 7.29824 7.35595 7.36316 7.45500 7.50523 Alpha virt. eigenvalues -- 7.58570 7.62363 7.69793 7.73958 7.83912 Alpha virt. eigenvalues -- 7.99177 8.00607 8.21084 8.43731 8.54802 Alpha virt. eigenvalues -- 8.64019 13.87687 14.81598 15.31353 15.57581 Alpha virt. eigenvalues -- 17.35650 17.56581 18.22731 18.57801 18.98949 Beta occ. eigenvalues -- -19.35451 -19.35165 -19.31039 -19.30810 -10.37299 Beta occ. eigenvalues -- -10.37136 -10.31228 -10.29850 -10.29546 -1.27605 Beta occ. eigenvalues -- -1.25549 -1.02474 -0.97264 -0.90680 -0.86665 Beta occ. eigenvalues -- -0.80102 -0.74130 -0.68865 -0.67016 -0.62193 Beta occ. eigenvalues -- -0.60957 -0.56871 -0.56249 -0.54336 -0.53501 Beta occ. eigenvalues -- -0.51361 -0.49507 -0.48004 -0.47946 -0.46683 Beta occ. eigenvalues -- -0.45550 -0.45145 -0.44481 -0.41733 -0.36313 Beta occ. eigenvalues -- -0.29535 Beta virt. eigenvalues -- -0.10146 0.02453 0.03400 0.03746 0.04223 Beta virt. eigenvalues -- 0.05362 0.05538 0.05900 0.06332 0.07696 Beta virt. eigenvalues -- 0.07970 0.08174 0.08832 0.10191 0.10825 Beta virt. eigenvalues -- 0.11261 0.11551 0.12228 0.12349 0.12607 Beta virt. eigenvalues -- 0.13172 0.13567 0.13815 0.14646 0.14798 Beta virt. eigenvalues -- 0.15336 0.15817 0.15945 0.16070 0.16332 Beta virt. eigenvalues -- 0.16834 0.17707 0.19131 0.19451 0.19988 Beta virt. eigenvalues -- 0.20283 0.21624 0.21766 0.22332 0.23039 Beta virt. eigenvalues -- 0.23461 0.24079 0.24163 0.24824 0.25330 Beta virt. eigenvalues -- 0.26133 0.26429 0.26939 0.27275 0.27742 Beta virt. eigenvalues -- 0.27823 0.28470 0.28690 0.29203 0.30076 Beta virt. eigenvalues -- 0.30238 0.30540 0.31119 0.31783 0.32686 Beta virt. eigenvalues -- 0.33123 0.33652 0.34012 0.34706 0.35332 Beta virt. eigenvalues -- 0.35471 0.35712 0.36757 0.37314 0.37482 Beta virt. eigenvalues -- 0.38262 0.38413 0.38825 0.39388 0.39871 Beta virt. eigenvalues -- 0.40373 0.40565 0.41173 0.42154 0.42213 Beta virt. eigenvalues -- 0.42406 0.43168 0.43402 0.44463 0.44692 Beta virt. eigenvalues -- 0.45126 0.45343 0.46144 0.46626 0.46753 Beta virt. eigenvalues -- 0.47185 0.48138 0.48812 0.49616 0.50012 Beta virt. eigenvalues -- 0.50524 0.50831 0.51452 0.52188 0.52623 Beta virt. eigenvalues -- 0.53065 0.53627 0.54256 0.54662 0.55667 Beta virt. eigenvalues -- 0.55871 0.56634 0.57006 0.57365 0.57617 Beta virt. eigenvalues -- 0.58329 0.59394 0.59746 0.60374 0.61764 Beta virt. eigenvalues -- 0.62113 0.62782 0.63519 0.64918 0.65205 Beta virt. eigenvalues -- 0.65933 0.66032 0.66950 0.67758 0.68149 Beta virt. eigenvalues -- 0.68785 0.69319 0.70323 0.71442 0.72232 Beta virt. eigenvalues -- 0.73457 0.73873 0.74542 0.75302 0.75945 Beta virt. eigenvalues -- 0.77142 0.77904 0.78344 0.79061 0.79615 Beta virt. eigenvalues -- 0.79819 0.81067 0.81601 0.81721 0.82190 Beta virt. eigenvalues -- 0.82542 0.83330 0.84713 0.84854 0.85744 Beta virt. eigenvalues -- 0.86689 0.87370 0.87575 0.89130 0.89161 Beta virt. eigenvalues -- 0.90104 0.90920 0.91206 0.91622 0.92011 Beta virt. eigenvalues -- 0.92609 0.92884 0.93161 0.94032 0.94466 Beta virt. eigenvalues -- 0.94918 0.95895 0.96604 0.96789 0.98311 Beta virt. eigenvalues -- 0.98633 0.99159 0.99645 0.99802 1.01540 Beta virt. eigenvalues -- 1.02393 1.02827 1.03739 1.05239 1.05474 Beta virt. eigenvalues -- 1.06467 1.06723 1.07285 1.07692 1.08462 Beta virt. eigenvalues -- 1.09131 1.09442 1.10257 1.11205 1.11795 Beta virt. eigenvalues -- 1.13289 1.13761 1.14275 1.15135 1.15926 Beta virt. eigenvalues -- 1.16663 1.16775 1.17636 1.18774 1.19036 Beta virt. eigenvalues -- 1.19836 1.20142 1.21229 1.22596 1.23162 Beta virt. eigenvalues -- 1.23347 1.24998 1.25358 1.25943 1.26340 Beta virt. eigenvalues -- 1.28246 1.28918 1.29232 1.29786 1.30944 Beta virt. eigenvalues -- 1.32053 1.32339 1.32698 1.34257 1.35303 Beta virt. eigenvalues -- 1.36673 1.37393 1.38093 1.38977 1.40584 Beta virt. eigenvalues -- 1.40751 1.41337 1.42007 1.43040 1.43528 Beta virt. eigenvalues -- 1.44755 1.45052 1.45908 1.46307 1.47439 Beta virt. eigenvalues -- 1.48369 1.48831 1.49402 1.50870 1.51537 Beta virt. eigenvalues -- 1.51998 1.52941 1.53378 1.54361 1.54517 Beta virt. eigenvalues -- 1.55543 1.56319 1.56679 1.57546 1.58136 Beta virt. eigenvalues -- 1.58382 1.59237 1.60214 1.61027 1.61673 Beta virt. eigenvalues -- 1.62107 1.63323 1.63843 1.64520 1.64786 Beta virt. eigenvalues -- 1.65243 1.66171 1.66761 1.67777 1.67983 Beta virt. eigenvalues -- 1.69103 1.69203 1.70460 1.71416 1.71997 Beta virt. eigenvalues -- 1.72642 1.73520 1.75117 1.75708 1.76565 Beta virt. eigenvalues -- 1.77611 1.78564 1.79152 1.80072 1.81175 Beta virt. eigenvalues -- 1.81761 1.82056 1.84308 1.84843 1.84940 Beta virt. eigenvalues -- 1.85910 1.87509 1.87794 1.89840 1.90711 Beta virt. eigenvalues -- 1.91513 1.92154 1.92857 1.94029 1.94837 Beta virt. eigenvalues -- 1.95813 1.98219 1.98850 1.99779 1.99896 Beta virt. eigenvalues -- 2.00628 2.01868 2.03811 2.04861 2.06249 Beta virt. eigenvalues -- 2.07697 2.09174 2.09845 2.10561 2.10713 Beta virt. eigenvalues -- 2.11317 2.13078 2.13347 2.14487 2.15932 Beta virt. eigenvalues -- 2.17120 2.17452 2.18516 2.20260 2.22408 Beta virt. eigenvalues -- 2.22548 2.23361 2.24779 2.26427 2.26899 Beta virt. eigenvalues -- 2.29386 2.29488 2.29633 2.32135 2.32534 Beta virt. eigenvalues -- 2.33600 2.34291 2.36057 2.37126 2.39322 Beta virt. eigenvalues -- 2.40547 2.41894 2.42605 2.43607 2.45279 Beta virt. eigenvalues -- 2.46641 2.48676 2.51236 2.51993 2.52392 Beta virt. eigenvalues -- 2.55943 2.58208 2.58430 2.60139 2.60802 Beta virt. eigenvalues -- 2.61933 2.64021 2.65498 2.66877 2.67099 Beta virt. eigenvalues -- 2.70534 2.72136 2.73865 2.74765 2.77066 Beta virt. eigenvalues -- 2.77721 2.80763 2.83649 2.84060 2.87345 Beta virt. eigenvalues -- 2.88370 2.90233 2.90539 2.93365 2.95051 Beta virt. eigenvalues -- 2.96682 2.97318 2.99439 3.03426 3.05792 Beta virt. eigenvalues -- 3.08576 3.09761 3.11620 3.12847 3.14638 Beta virt. eigenvalues -- 3.16110 3.18543 3.18757 3.21402 3.22476 Beta virt. eigenvalues -- 3.23788 3.24209 3.25627 3.27236 3.27978 Beta virt. eigenvalues -- 3.28559 3.31708 3.32930 3.34619 3.38169 Beta virt. eigenvalues -- 3.39189 3.39666 3.41272 3.42656 3.43003 Beta virt. eigenvalues -- 3.44255 3.45433 3.47179 3.47521 3.48997 Beta virt. eigenvalues -- 3.49293 3.50271 3.51185 3.52743 3.53063 Beta virt. eigenvalues -- 3.55551 3.56622 3.57597 3.59322 3.60860 Beta virt. eigenvalues -- 3.61716 3.62115 3.62575 3.65420 3.66425 Beta virt. eigenvalues -- 3.67368 3.68689 3.70332 3.71019 3.72268 Beta virt. eigenvalues -- 3.73959 3.75101 3.76605 3.76924 3.79613 Beta virt. eigenvalues -- 3.79881 3.81323 3.82597 3.85585 3.86274 Beta virt. eigenvalues -- 3.87974 3.88548 3.89610 3.90608 3.92436 Beta virt. eigenvalues -- 3.94958 3.96634 3.97288 3.97683 3.99322 Beta virt. eigenvalues -- 4.01352 4.01866 4.03493 4.04058 4.06073 Beta virt. eigenvalues -- 4.06941 4.07466 4.08883 4.09978 4.11101 Beta virt. eigenvalues -- 4.12140 4.13181 4.16479 4.18591 4.19356 Beta virt. eigenvalues -- 4.22310 4.23442 4.24367 4.25155 4.26848 Beta virt. eigenvalues -- 4.29375 4.30358 4.31229 4.31774 4.33667 Beta virt. eigenvalues -- 4.34661 4.35035 4.37464 4.39717 4.41139 Beta virt. eigenvalues -- 4.43022 4.43174 4.45991 4.47650 4.49247 Beta virt. eigenvalues -- 4.51387 4.53424 4.54805 4.57417 4.58055 Beta virt. eigenvalues -- 4.59413 4.61112 4.62092 4.62418 4.63489 Beta virt. eigenvalues -- 4.64218 4.65986 4.67348 4.68988 4.69580 Beta virt. eigenvalues -- 4.71029 4.75469 4.76588 4.77315 4.77455 Beta virt. eigenvalues -- 4.80790 4.83580 4.85554 4.86624 4.88025 Beta virt. eigenvalues -- 4.90877 4.92877 4.93454 4.95374 4.97531 Beta virt. eigenvalues -- 4.98732 5.00322 5.01304 5.02312 5.03493 Beta virt. eigenvalues -- 5.04050 5.05113 5.08464 5.10245 5.10982 Beta virt. eigenvalues -- 5.11994 5.14831 5.16416 5.16995 5.18202 Beta virt. eigenvalues -- 5.19634 5.21584 5.22845 5.23774 5.26950 Beta virt. eigenvalues -- 5.28737 5.30303 5.31302 5.34763 5.36533 Beta virt. eigenvalues -- 5.39735 5.40459 5.41997 5.42689 5.45408 Beta virt. eigenvalues -- 5.48840 5.50183 5.55345 5.57817 5.59134 Beta virt. eigenvalues -- 5.60852 5.63211 5.65211 5.66968 5.70249 Beta virt. eigenvalues -- 5.72723 5.76046 5.79627 5.88520 5.90376 Beta virt. eigenvalues -- 5.91373 5.94381 5.95344 5.97082 5.98190 Beta virt. eigenvalues -- 5.99641 6.02664 6.03741 6.07869 6.10585 Beta virt. eigenvalues -- 6.11556 6.15718 6.22951 6.29791 6.31341 Beta virt. eigenvalues -- 6.35144 6.43014 6.44978 6.46024 6.47861 Beta virt. eigenvalues -- 6.49528 6.50236 6.52150 6.55190 6.57008 Beta virt. eigenvalues -- 6.57919 6.61680 6.63069 6.65615 6.67035 Beta virt. eigenvalues -- 6.67528 6.70750 6.72204 6.76894 6.78097 Beta virt. eigenvalues -- 6.82660 6.91358 6.95613 6.97429 6.99365 Beta virt. eigenvalues -- 7.01026 7.03061 7.05577 7.06975 7.07907 Beta virt. eigenvalues -- 7.08139 7.09956 7.14751 7.20986 7.25997 Beta virt. eigenvalues -- 7.26737 7.30611 7.37404 7.38124 7.46721 Beta virt. eigenvalues -- 7.52194 7.60170 7.63239 7.70497 7.74615 Beta virt. eigenvalues -- 7.84703 7.99896 8.01247 8.21846 8.44264 Beta virt. eigenvalues -- 8.55336 8.64497 13.89087 14.82991 15.32113 Beta virt. eigenvalues -- 15.58329 17.35656 17.56616 18.22745 18.57842 Beta virt. eigenvalues -- 18.98988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.276408 0.408709 0.305732 0.503891 -0.320484 -0.206619 2 H 0.408709 0.393532 -0.037222 0.014394 -0.058118 -0.011595 3 H 0.305732 -0.037222 0.404384 -0.026340 0.063353 0.016152 4 H 0.503891 0.014394 -0.026340 0.399728 -0.053894 -0.048781 5 C -0.320484 -0.058118 0.063353 -0.053894 6.459391 0.233346 6 H -0.206619 -0.011595 0.016152 -0.048781 0.233346 0.616601 7 C -0.034957 -0.006597 -0.043085 -0.015846 -0.196655 0.014553 8 H 0.002677 -0.002343 0.005227 -0.001533 -0.082188 -0.022851 9 C -0.041831 0.000473 -0.004368 0.001532 0.052428 0.026117 10 H -0.002282 -0.002405 0.000648 -0.000531 -0.007360 0.005252 11 H 0.006271 0.003560 -0.007528 0.000262 -0.076341 -0.000012 12 C -0.004256 -0.000954 -0.000960 -0.000290 0.003296 -0.011896 13 H 0.011318 0.000182 0.000984 0.000260 -0.002458 -0.010323 14 H -0.004228 -0.000207 -0.000224 -0.000287 0.010999 0.000205 15 H 0.001656 0.000146 0.000029 0.000168 -0.001897 -0.001858 16 O 0.087898 0.018456 -0.012461 0.018778 -0.503107 -0.006321 17 O -0.000559 0.013677 -0.002357 0.001773 -0.049118 -0.010710 18 H 0.017054 -0.003232 -0.004600 0.000261 -0.028060 -0.000320 19 O 0.041661 -0.010088 0.024951 0.008210 0.044222 -0.016418 20 O 0.004642 -0.019449 0.013765 -0.004255 -0.043161 -0.003709 7 8 9 10 11 12 1 C -0.034957 0.002677 -0.041831 -0.002282 0.006271 -0.004256 2 H -0.006597 -0.002343 0.000473 -0.002405 0.003560 -0.000954 3 H -0.043085 0.005227 -0.004368 0.000648 -0.007528 -0.000960 4 H -0.015846 -0.001533 0.001532 -0.000531 0.000262 -0.000290 5 C -0.196655 -0.082188 0.052428 -0.007360 -0.076341 0.003296 6 H 0.014553 -0.022851 0.026117 0.005252 -0.000012 -0.011896 7 C 6.129730 0.302115 -0.405287 -0.073243 -0.108558 0.049186 8 H 0.302115 0.608971 -0.142892 -0.005485 -0.005850 0.014983 9 C -0.405287 -0.142892 6.122292 0.505074 0.485495 -0.077540 10 H -0.073243 -0.005485 0.505074 0.442981 -0.024892 -0.049145 11 H -0.108558 -0.005850 0.485495 -0.024892 0.571795 -0.061569 12 C 0.049186 0.014983 -0.077540 -0.049145 -0.061569 5.914537 13 H -0.021136 0.003452 0.022158 0.003776 -0.000005 0.318304 14 H -0.002166 0.000602 -0.033768 -0.006224 -0.015332 0.459972 15 H 0.016071 -0.013438 -0.012127 -0.009399 -0.003540 0.405990 16 O 0.075835 0.058075 0.000003 0.002305 0.003804 0.005858 17 O 0.059963 -0.030670 -0.012494 -0.001268 -0.003011 -0.002220 18 H -0.033317 -0.001442 0.015598 0.000378 -0.000139 0.001676 19 O -0.278016 -0.079622 0.071071 0.013841 0.016837 0.009773 20 O -0.020932 0.045721 -0.013811 -0.005064 -0.002009 -0.003434 13 14 15 16 17 18 1 C 0.011318 -0.004228 0.001656 0.087898 -0.000559 0.017054 2 H 0.000182 -0.000207 0.000146 0.018456 0.013677 -0.003232 3 H 0.000984 -0.000224 0.000029 -0.012461 -0.002357 -0.004600 4 H 0.000260 -0.000287 0.000168 0.018778 0.001773 0.000261 5 C -0.002458 0.010999 -0.001897 -0.503107 -0.049118 -0.028060 6 H -0.010323 0.000205 -0.001858 -0.006321 -0.010710 -0.000320 7 C -0.021136 -0.002166 0.016071 0.075835 0.059963 -0.033317 8 H 0.003452 0.000602 -0.013438 0.058075 -0.030670 -0.001442 9 C 0.022158 -0.033768 -0.012127 0.000003 -0.012494 0.015598 10 H 0.003776 -0.006224 -0.009399 0.002305 -0.001268 0.000378 11 H -0.000005 -0.015332 -0.003540 0.003804 -0.003011 -0.000139 12 C 0.318304 0.459972 0.405990 0.005858 -0.002220 0.001676 13 H 0.386889 -0.027943 0.000781 -0.004229 0.000017 0.000506 14 H -0.027943 0.365159 0.011486 0.000252 0.000023 0.000093 15 H 0.000781 0.011486 0.370458 -0.002414 0.001016 0.000236 16 O -0.004229 0.000252 -0.002414 8.981667 -0.309382 0.043610 17 O 0.000017 0.000023 0.001016 -0.309382 8.905131 0.044780 18 H 0.000506 0.000093 0.000236 0.043610 0.044780 0.446351 19 O 0.002981 -0.001406 0.000205 0.003448 0.006798 0.045636 20 O -0.000076 0.000005 -0.000010 0.021641 -0.181589 0.047837 19 20 1 C 0.041661 0.004642 2 H -0.010088 -0.019449 3 H 0.024951 0.013765 4 H 0.008210 -0.004255 5 C 0.044222 -0.043161 6 H -0.016418 -0.003709 7 C -0.278016 -0.020932 8 H -0.079622 0.045721 9 C 0.071071 -0.013811 10 H 0.013841 -0.005064 11 H 0.016837 -0.002009 12 C 0.009773 -0.003434 13 H 0.002981 -0.000076 14 H -0.001406 0.000005 15 H 0.000205 -0.000010 16 O 0.003448 0.021641 17 O 0.006798 -0.181589 18 H 0.045636 0.047837 19 O 8.859245 -0.339858 20 O -0.339858 8.958847 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001426 -0.003607 0.003784 0.000522 0.016906 0.003038 2 H -0.003607 0.003964 0.002325 -0.001939 0.003558 0.000035 3 H 0.003784 0.002325 -0.001240 0.001756 -0.004417 -0.002261 4 H 0.000522 -0.001939 0.001756 -0.002235 0.003445 0.002751 5 C 0.016906 0.003558 -0.004417 0.003445 0.003964 -0.006864 6 H 0.003038 0.000035 -0.002261 0.002751 -0.006864 -0.011234 7 C -0.002795 -0.000916 0.000958 -0.003022 -0.005053 0.006780 8 H 0.003636 0.001208 0.001163 -0.000218 -0.017853 -0.001463 9 C -0.003218 -0.000804 -0.000129 -0.000521 0.007070 0.002453 10 H 0.000036 -0.000190 -0.000273 0.000128 0.000480 -0.000502 11 H -0.000528 0.000057 0.000662 -0.000315 0.002854 0.001151 12 C 0.000574 -0.000123 -0.000045 0.000208 -0.000052 -0.001198 13 H -0.000050 -0.000025 0.000091 -0.000017 -0.003521 0.001289 14 H 0.000159 0.000022 -0.000104 0.000044 0.000760 -0.000235 15 H -0.000082 0.000006 -0.000065 0.000006 0.001313 -0.000243 16 O -0.007288 -0.002709 0.000047 -0.001431 -0.018418 0.005323 17 O -0.002859 0.000758 0.000920 -0.000103 0.014547 -0.000358 18 H -0.001468 -0.000880 -0.000656 0.000589 0.005576 0.000267 19 O -0.002309 0.001429 0.002913 -0.001027 0.010713 -0.000210 20 O 0.002237 -0.001857 -0.002688 0.001480 -0.010555 -0.000014 7 8 9 10 11 12 1 C -0.002795 0.003636 -0.003218 0.000036 -0.000528 0.000574 2 H -0.000916 0.001208 -0.000804 -0.000190 0.000057 -0.000123 3 H 0.000958 0.001163 -0.000129 -0.000273 0.000662 -0.000045 4 H -0.003022 -0.000218 -0.000521 0.000128 -0.000315 0.000208 5 C -0.005053 -0.017853 0.007070 0.000480 0.002854 -0.000052 6 H 0.006780 -0.001463 0.002453 -0.000502 0.001151 -0.001198 7 C -0.013533 0.023974 -0.009918 -0.001346 0.009412 -0.009913 8 H 0.023974 0.050111 -0.018203 -0.002562 -0.001086 -0.003672 9 C -0.009918 -0.018203 0.011461 0.002383 -0.005648 0.005774 10 H -0.001346 -0.002562 0.002383 0.001439 -0.003029 0.002180 11 H 0.009412 -0.001086 -0.005648 -0.003029 -0.007924 0.002759 12 C -0.009913 -0.003672 0.005774 0.002180 0.002759 0.002643 13 H 0.003099 0.003031 -0.002842 -0.000361 0.000511 -0.001386 14 H -0.002050 -0.000917 0.001384 0.000548 0.001212 -0.000341 15 H -0.001526 -0.002348 0.000516 0.000558 0.000075 0.000847 16 O 0.013238 0.007677 -0.001791 -0.000373 -0.000061 -0.000535 17 O -0.008137 -0.009331 0.001600 0.000160 0.000132 0.000174 18 H 0.002445 -0.003329 0.000793 0.000170 0.000182 0.000041 19 O -0.020651 -0.025143 0.014349 0.000142 -0.001231 0.002594 20 O 0.009993 0.012820 -0.003347 0.000350 0.000443 -0.000548 13 14 15 16 17 18 1 C -0.000050 0.000159 -0.000082 -0.007288 -0.002859 -0.001468 2 H -0.000025 0.000022 0.000006 -0.002709 0.000758 -0.000880 3 H 0.000091 -0.000104 -0.000065 0.000047 0.000920 -0.000656 4 H -0.000017 0.000044 0.000006 -0.001431 -0.000103 0.000589 5 C -0.003521 0.000760 0.001313 -0.018418 0.014547 0.005576 6 H 0.001289 -0.000235 -0.000243 0.005323 -0.000358 0.000267 7 C 0.003099 -0.002050 -0.001526 0.013238 -0.008137 0.002445 8 H 0.003031 -0.000917 -0.002348 0.007677 -0.009331 -0.003329 9 C -0.002842 0.001384 0.000516 -0.001791 0.001600 0.000793 10 H -0.000361 0.000548 0.000558 -0.000373 0.000160 0.000170 11 H 0.000511 0.001212 0.000075 -0.000061 0.000132 0.000182 12 C -0.001386 -0.000341 0.000847 -0.000535 0.000174 0.000041 13 H 0.005055 -0.001541 -0.003598 0.000838 -0.000185 -0.000017 14 H -0.001541 -0.000683 0.001622 -0.000145 0.000000 -0.000026 15 H -0.003598 0.001622 0.002139 -0.000349 0.000153 0.000015 16 O 0.000838 -0.000145 -0.000349 0.251134 -0.065196 -0.003121 17 O -0.000185 0.000000 0.000153 -0.065196 0.387474 0.003626 18 H -0.000017 -0.000026 0.000015 -0.003121 0.003626 -0.016202 19 O -0.000373 0.000307 0.000515 -0.005172 0.008066 -0.001492 20 O 0.000075 -0.000055 -0.000179 0.007448 -0.020814 -0.000790 19 20 1 C -0.002309 0.002237 2 H 0.001429 -0.001857 3 H 0.002913 -0.002688 4 H -0.001027 0.001480 5 C 0.010713 -0.010555 6 H -0.000210 -0.000014 7 C -0.020651 0.009993 8 H -0.025143 0.012820 9 C 0.014349 -0.003347 10 H 0.000142 0.000350 11 H -0.001231 0.000443 12 C 0.002594 -0.000548 13 H -0.000373 0.000075 14 H 0.000307 -0.000055 15 H 0.000515 -0.000179 16 O -0.005172 0.007448 17 O 0.008066 -0.020814 18 H -0.001492 -0.000790 19 O 0.274427 -0.075105 20 O -0.075105 0.399828 Mulliken charges and spin densities: 1 2 1 C -1.052700 0.008112 2 H 0.299082 0.000310 3 H 0.303921 0.002742 4 H 0.202502 0.000100 5 C 0.555804 0.004452 6 H 0.439189 -0.001495 7 C 0.592342 -0.008960 8 H 0.346491 0.017495 9 C -0.558124 0.001362 10 H 0.213043 -0.000061 11 H 0.220762 -0.000373 12 C -0.971312 -0.000020 13 H 0.314560 0.000071 14 H 0.242989 -0.000038 15 H 0.236441 -0.000626 16 O -0.483716 0.179115 17 O -0.429800 0.310626 18 H 0.407096 -0.014277 19 O -0.423471 0.182742 20 O -0.455101 0.318723 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.247195 0.011263 5 C 0.994994 0.002957 7 C 0.938833 0.008535 9 C -0.124319 0.000928 12 C -0.177321 -0.000612 16 O -0.483716 0.179115 17 O -0.022704 0.296349 19 O -0.423471 0.182742 20 O -0.455101 0.318723 APT charges: 1 1 C 0.079518 2 H -0.006311 3 H 0.035626 4 H 0.014375 5 C -0.057552 6 H 0.064963 7 C -0.090558 8 H 0.006976 9 C 0.173568 10 H 0.019372 11 H -0.024630 12 C 0.034160 13 H 0.004709 14 H -0.001876 15 H -0.008727 16 O -0.426180 17 O 0.878024 18 H -1.135799 19 O -0.437607 20 O 0.877949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.123208 5 C 0.007411 7 C -0.083582 9 C 0.168310 12 C 0.028267 16 O -0.426180 17 O -0.257775 19 O -0.437607 20 O 0.877949 Electronic spatial extent (au): = 1266.5779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8069 Y= -1.4829 Z= 1.3514 Tot= 4.3033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9349 YY= -59.7376 ZZ= -54.3534 XY= -0.0293 XZ= 3.0833 YZ= -3.0944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7404 YY= -3.0623 ZZ= 2.3219 XY= -0.0293 XZ= 3.0833 YZ= -3.0944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9995 YYY= -5.6934 ZZZ= -2.1850 XYY= -2.7974 XXY= 5.2964 XXZ= 3.9808 XZZ= 2.0059 YZZ= 2.3859 YYZ= 0.5231 XYZ= -2.9689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.9512 YYYY= -414.2167 ZZZZ= -287.1686 XXXY= 2.7457 XXXZ= -2.3671 YYYX= -9.6084 YYYZ= -1.8555 ZZZX= -4.4825 ZZZY= 1.2462 XXYY= -225.6358 XXZZ= -203.4888 YYZZ= -116.4257 XXYZ= -5.2356 YYXZ= 0.6263 ZZXY= -0.1561 N-N= 5.202820241688D+02 E-N=-2.206819655011D+03 KE= 4.949858401994D+02 Exact polarizability: 107.582 -26.048 148.467 -9.867 15.656 79.361 Approx polarizability: 103.012 -9.701 133.540 -11.819 14.016 87.403 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00613 6.89448 2.46012 2.29975 2 H(1) -0.00027 -1.18576 -0.42311 -0.39553 3 H(1) 0.00068 3.04491 1.08650 1.01567 4 H(1) -0.00035 -1.56474 -0.55834 -0.52194 5 C(13) 0.00022 0.25256 0.09012 0.08424 6 H(1) -0.00056 -2.51614 -0.89782 -0.83929 7 C(13) -0.00293 -3.29898 -1.17716 -1.10042 8 H(1) 0.00573 25.62217 9.14263 8.54663 9 C(13) -0.00056 -0.63354 -0.22606 -0.21133 10 H(1) -0.00005 -0.20991 -0.07490 -0.07002 11 H(1) -0.00016 -0.70744 -0.25243 -0.23598 12 C(13) -0.00017 -0.19144 -0.06831 -0.06386 13 H(1) 0.00000 -0.01954 -0.00697 -0.00652 14 H(1) 0.00008 0.34068 0.12156 0.11364 15 H(1) 0.00010 0.44298 0.15807 0.14776 16 O(17) 0.02634 -15.96568 -5.69695 -5.32558 17 O(17) 0.02740 -16.60758 -5.92600 -5.53969 18 H(1) -0.00350 -15.65723 -5.58689 -5.22269 19 O(17) 0.02731 -16.55747 -5.90812 -5.52298 20 O(17) 0.02662 -16.13788 -5.75840 -5.38302 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.017430 -0.011561 0.028990 2 Atom -0.005193 -0.000849 0.006042 3 Atom -0.001248 -0.001789 0.003037 4 Atom -0.004219 0.000094 0.004126 5 Atom -0.005282 0.006612 -0.001330 6 Atom 0.003115 0.000085 -0.003200 7 Atom 0.004537 0.005967 -0.010504 8 Atom 0.003269 -0.000903 -0.002366 9 Atom 0.005904 -0.002522 -0.003382 10 Atom 0.006404 -0.003036 -0.003368 11 Atom 0.003210 -0.001616 -0.001594 12 Atom 0.002635 -0.001176 -0.001459 13 Atom 0.002240 -0.000591 -0.001649 14 Atom 0.001706 -0.000716 -0.000990 15 Atom 0.002319 -0.001178 -0.001142 16 Atom 0.049803 -0.384384 0.334580 17 Atom -0.207582 -0.667365 0.874947 18 Atom -0.033989 0.055344 -0.021356 19 Atom -0.365972 -0.135401 0.501373 20 Atom -0.514255 -0.475217 0.989471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001114 0.003028 0.002568 2 Atom -0.001025 0.001962 -0.002720 3 Atom -0.000561 -0.003065 -0.002395 4 Atom -0.000844 -0.000145 -0.003657 5 Atom -0.011012 0.001538 -0.016359 6 Atom 0.004694 -0.005022 -0.002119 7 Atom -0.007773 0.010901 -0.006494 8 Atom -0.000418 0.003984 0.004449 9 Atom 0.002562 -0.001597 0.000344 10 Atom -0.000390 -0.000405 0.000189 11 Atom 0.001620 -0.003016 -0.000672 12 Atom 0.000861 -0.000335 -0.000234 13 Atom 0.001590 -0.000070 0.000103 14 Atom 0.000490 -0.000050 0.000019 15 Atom 0.000651 0.001236 0.000351 16 Atom -0.243448 0.631305 -0.276291 17 Atom -0.190350 0.942663 -0.314325 18 Atom -0.033185 -0.012118 0.042341 19 Atom -0.206031 0.384117 -0.576887 20 Atom -0.254088 0.632841 -0.663882 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0179 -2.401 -0.857 -0.801 0.9766 0.2019 -0.0741 1 C(13) Bbb -0.0114 -1.536 -0.548 -0.512 -0.2056 0.9775 -0.0467 Bcc 0.0293 3.937 1.405 1.313 0.0630 0.0608 0.9962 Baa -0.0056 -2.989 -1.066 -0.997 0.9818 0.1350 -0.1339 2 H(1) Bbb -0.0018 -0.942 -0.336 -0.314 -0.0814 0.9347 0.3460 Bcc 0.0074 3.931 1.403 1.311 0.1719 -0.3288 0.9286 Baa -0.0042 -2.216 -0.791 -0.739 0.6199 0.6262 0.4728 3 H(1) Bbb -0.0010 -0.537 -0.191 -0.179 -0.6774 0.7312 -0.0804 Bcc 0.0052 2.752 0.982 0.918 -0.3960 -0.2704 0.8775 Baa -0.0045 -2.397 -0.855 -0.799 0.9493 0.2834 0.1363 4 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 -0.3131 0.8117 0.4931 Bcc 0.0063 3.358 1.198 1.120 0.0291 -0.5108 0.8592 Baa -0.0174 -2.340 -0.835 -0.781 0.4973 0.6320 0.5943 5 C(13) Bbb -0.0054 -0.727 -0.259 -0.243 0.8017 -0.0729 -0.5933 Bcc 0.0229 3.067 1.094 1.023 -0.3316 0.7715 -0.5429 Baa -0.0060 -3.212 -1.146 -1.071 0.5204 -0.1061 0.8473 6 H(1) Bbb -0.0029 -1.530 -0.546 -0.511 -0.3843 0.8570 0.3433 Bcc 0.0089 4.742 1.692 1.582 0.7626 0.5042 -0.4052 Baa -0.0165 -2.210 -0.789 -0.737 -0.4244 0.1130 0.8984 7 C(13) Bbb -0.0018 -0.245 -0.087 -0.082 0.6104 0.7685 0.1917 Bcc 0.0183 2.455 0.876 0.819 0.6688 -0.6297 0.3951 Baa -0.0072 -3.861 -1.378 -1.288 -0.3132 -0.5596 0.7673 8 H(1) Bbb 0.0014 0.725 0.259 0.242 -0.5411 0.7691 0.3401 Bcc 0.0059 3.137 1.119 1.046 0.7805 0.3086 0.5437 Baa -0.0042 -0.562 -0.201 -0.187 0.2679 -0.5722 0.7751 9 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 -0.1184 0.7788 0.6160 Bcc 0.0068 0.916 0.327 0.306 0.9561 0.2568 -0.1409 Baa -0.0035 -1.845 -0.658 -0.615 0.0223 -0.3906 0.9203 10 H(1) Bbb -0.0030 -1.589 -0.567 -0.530 0.0550 0.9196 0.3890 Bcc 0.0064 3.435 1.226 1.146 0.9982 -0.0419 -0.0420 Baa -0.0031 -1.631 -0.582 -0.544 0.4513 -0.0935 0.8874 11 H(1) Bbb -0.0021 -1.100 -0.393 -0.367 -0.1843 0.9633 0.1952 Bcc 0.0051 2.731 0.975 0.911 0.8731 0.2517 -0.4175 Baa -0.0016 -0.214 -0.076 -0.071 -0.0478 0.5577 0.8287 12 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 -0.2250 0.8023 -0.5529 Bcc 0.0029 0.383 0.137 0.128 0.9732 0.2129 -0.0872 Baa -0.0017 -0.901 -0.321 -0.301 0.1290 -0.2765 0.9523 13 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.3883 0.8695 0.3051 Bcc 0.0030 1.576 0.562 0.526 0.9124 0.4092 -0.0048 Baa -0.0010 -0.531 -0.190 -0.177 0.0447 -0.1463 0.9882 14 H(1) Bbb -0.0008 -0.430 -0.154 -0.144 -0.1864 0.9706 0.1521 Bcc 0.0018 0.962 0.343 0.321 0.9815 0.1910 -0.0161 Baa -0.0016 -0.853 -0.304 -0.285 -0.2111 -0.4122 0.8863 15 H(1) Bbb -0.0012 -0.666 -0.237 -0.222 -0.2836 0.8936 0.3480 Bcc 0.0028 1.519 0.542 0.507 0.9354 0.1779 0.3055 Baa -0.4938 35.734 12.751 11.919 0.4647 0.8835 -0.0595 16 O(17) Bbb -0.4476 32.387 11.556 10.803 -0.6471 0.3847 0.6582 Bcc 0.9414 -68.120 -24.307 -22.723 0.6044 -0.2674 0.7505 Baa -0.7553 54.656 19.503 18.231 0.8554 0.2687 -0.4428 17 O(17) Bbb -0.7281 52.685 18.799 17.574 -0.1546 0.9484 0.2769 Bcc 1.4834 -107.341 -38.302 -35.805 0.4943 -0.1684 0.8528 Baa -0.0454 -24.246 -8.652 -8.088 0.8815 0.3974 -0.2551 18 H(1) Bbb -0.0392 -20.894 -7.455 -6.969 0.3765 -0.2655 0.8876 Bcc 0.0846 45.140 16.107 15.057 -0.2850 0.8784 0.3836 Baa -0.5142 37.204 13.275 12.410 0.8702 -0.2074 -0.4470 19 O(17) Bbb -0.4684 33.894 12.094 11.306 0.3852 0.8521 0.3543 Bcc 0.9826 -71.099 -25.370 -23.716 0.3074 -0.4805 0.8214 Baa -0.7514 54.369 19.400 18.136 0.8669 0.4808 -0.1318 20 O(17) Bbb -0.7275 52.641 18.784 17.559 -0.3792 0.8074 0.4520 Bcc 1.4789 -107.011 -38.184 -35.695 0.3237 -0.3418 0.8823 --------------------------------------------------------------------------------- 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 ----2990.4616 -10.3287 -2.6084 -0.0014 -0.0010 -0.0009 Low frequencies --- 6.2920 76.3030 112.4860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.1447087 56.3222773 9.4247890 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 -- -2990.4616 76.2587 112.4794 Red. masses -- 1.1641 2.0648 3.5657 Frc consts -- 6.1335 0.0071 0.0266 IR Inten -- 19554.8462 0.8564 0.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.05 -0.04 0.09 0.07 0.04 2 1 -0.01 0.02 -0.01 -0.10 -0.05 0.04 0.17 -0.02 -0.06 3 1 -0.01 0.00 -0.02 -0.13 -0.10 -0.05 0.16 0.20 0.05 4 1 0.00 0.00 0.01 -0.10 -0.07 -0.07 0.00 0.05 0.09 5 6 -0.02 0.01 0.01 -0.03 0.01 -0.07 -0.01 0.02 0.08 6 1 0.02 -0.02 -0.01 -0.03 0.01 -0.13 -0.03 0.04 0.17 7 6 0.01 0.02 0.00 0.00 0.03 -0.05 0.03 0.04 0.05 8 1 -0.01 -0.02 -0.02 0.02 0.05 -0.05 0.13 0.06 0.06 9 6 0.00 0.00 0.00 0.00 0.09 -0.07 -0.01 0.05 -0.11 10 1 0.02 0.00 0.00 -0.02 0.05 -0.32 -0.05 0.01 -0.32 11 1 0.00 0.00 0.00 0.02 0.35 -0.02 -0.13 0.20 -0.09 12 6 0.00 0.00 0.00 0.00 -0.12 0.17 0.14 -0.12 -0.09 13 1 0.00 0.00 0.00 -0.10 -0.10 0.56 0.10 -0.10 0.21 14 1 0.00 0.00 0.00 -0.02 0.08 0.06 0.07 -0.03 -0.33 15 1 0.00 0.00 0.00 0.09 -0.49 0.09 0.37 -0.37 -0.14 16 8 0.03 0.02 -0.01 0.00 0.03 -0.05 -0.10 -0.02 0.02 17 8 -0.02 -0.05 0.00 0.05 0.01 0.04 -0.20 0.00 -0.18 18 1 -0.26 0.88 0.38 0.04 0.01 0.05 -0.06 -0.01 -0.04 19 8 -0.04 -0.01 0.01 0.01 0.01 -0.01 0.04 0.00 0.12 20 8 0.04 -0.02 -0.03 0.04 0.00 0.05 0.03 -0.02 0.09 4 5 6 A A A Frequencies -- 178.1012 202.6958 204.1697 Red. masses -- 3.1226 1.7440 2.1293 Frc consts -- 0.0584 0.0422 0.0523 IR Inten -- 0.2060 0.2817 0.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.13 -0.09 0.16 -0.01 -0.03 -0.01 0.06 0.01 2 1 0.34 -0.11 -0.25 0.10 0.05 -0.09 0.25 -0.24 -0.12 3 1 0.29 0.48 -0.10 0.20 -0.10 0.07 0.09 0.52 -0.13 4 1 -0.12 0.08 0.05 0.28 0.00 -0.11 -0.37 0.01 0.27 5 6 -0.01 0.06 -0.02 0.02 -0.02 0.03 0.04 -0.04 -0.01 6 1 -0.02 0.07 0.08 0.03 -0.03 0.08 0.08 -0.07 -0.02 7 6 -0.04 0.04 -0.04 -0.02 -0.03 0.04 0.01 -0.08 -0.05 8 1 -0.06 0.01 -0.04 -0.02 -0.04 0.04 0.03 -0.08 -0.05 9 6 -0.04 -0.02 0.00 -0.04 0.01 -0.01 0.01 -0.01 -0.04 10 1 -0.10 -0.04 0.04 0.02 0.03 -0.05 0.10 0.02 -0.03 11 1 0.02 -0.06 0.00 -0.10 0.03 -0.01 0.03 0.01 -0.03 12 6 -0.01 -0.06 0.01 -0.05 0.06 -0.05 -0.13 0.08 0.03 13 1 0.19 -0.03 -0.19 -0.37 0.01 0.31 -0.33 0.04 0.14 14 1 0.03 -0.29 0.19 -0.13 0.43 -0.38 -0.12 0.31 0.01 15 1 -0.22 0.10 0.04 0.33 -0.22 -0.10 -0.07 -0.03 0.01 16 8 -0.11 0.02 -0.10 -0.03 0.01 -0.04 0.12 -0.02 0.05 17 8 0.07 -0.08 0.10 0.05 -0.02 0.09 -0.01 0.06 -0.09 18 1 0.04 -0.07 0.12 -0.01 0.00 0.03 0.00 0.03 0.00 19 8 -0.06 0.05 -0.07 -0.04 -0.01 0.01 -0.03 -0.07 -0.01 20 8 0.05 -0.10 0.18 -0.05 0.00 -0.03 -0.01 -0.02 0.09 7 8 9 A A A Frequencies -- 221.0434 267.1899 286.6912 Red. masses -- 1.6751 1.8973 4.7013 Frc consts -- 0.0482 0.0798 0.2277 IR Inten -- 0.2387 0.2706 3.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.03 -0.11 0.08 0.01 -0.06 0.27 -0.11 2 1 -0.32 0.45 0.17 -0.14 0.11 0.08 -0.24 0.47 -0.15 3 1 -0.14 -0.47 0.11 -0.19 0.06 -0.07 -0.17 0.15 -0.17 4 1 0.49 0.16 -0.17 -0.12 0.10 0.06 0.18 0.40 0.01 5 6 0.04 0.01 0.02 -0.01 0.04 -0.04 -0.02 0.01 -0.09 6 1 0.06 -0.01 0.07 -0.01 0.04 -0.06 0.05 -0.05 -0.03 7 6 0.00 -0.03 -0.03 -0.02 0.03 0.01 -0.04 0.03 0.01 8 1 0.02 -0.08 -0.03 -0.12 0.04 0.00 0.00 0.26 0.02 9 6 0.00 0.01 -0.04 0.01 -0.10 0.14 -0.06 0.02 -0.03 10 1 0.03 0.02 -0.06 -0.05 -0.09 0.36 -0.06 0.01 -0.07 11 1 0.00 0.04 -0.03 0.08 -0.32 0.10 -0.08 0.06 -0.02 12 6 -0.07 0.03 0.01 0.06 -0.01 -0.02 -0.06 -0.01 0.00 13 1 -0.06 0.02 -0.03 -0.19 -0.05 0.21 0.00 0.00 -0.04 14 1 -0.04 0.03 0.09 -0.03 0.25 -0.37 -0.04 -0.07 0.08 15 1 -0.15 0.04 0.01 0.46 -0.15 -0.04 -0.16 0.01 0.01 16 8 0.02 0.00 0.01 -0.01 0.02 -0.03 0.04 -0.01 -0.04 17 8 -0.02 0.00 -0.07 0.03 -0.03 -0.06 0.12 -0.07 0.01 18 1 0.02 -0.02 0.03 0.03 -0.05 -0.02 0.03 -0.08 -0.10 19 8 -0.03 0.00 -0.06 0.00 0.04 -0.04 0.09 -0.16 0.31 20 8 0.04 -0.06 0.13 0.04 -0.06 0.03 -0.05 -0.07 -0.09 10 11 12 A A A Frequencies -- 349.5654 404.8099 419.6530 Red. masses -- 4.8687 3.2021 4.8332 Frc consts -- 0.3505 0.3092 0.5015 IR Inten -- 2.3818 3.0372 5.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.13 0.13 -0.04 0.05 0.02 -0.06 0.04 0.22 2 1 0.16 -0.28 0.25 -0.08 0.09 0.00 -0.06 0.04 0.33 3 1 0.05 -0.06 0.12 -0.12 0.12 -0.11 -0.23 0.14 -0.02 4 1 -0.19 -0.24 0.03 -0.03 0.12 0.21 -0.18 0.08 0.45 5 6 0.06 0.13 0.07 0.03 -0.11 0.01 0.08 -0.04 0.13 6 1 0.12 0.07 -0.05 0.10 -0.17 0.02 0.12 -0.08 0.14 7 6 -0.11 0.08 0.13 -0.04 -0.12 0.04 0.06 -0.12 0.08 8 1 -0.14 0.02 0.12 -0.12 -0.20 0.03 0.12 -0.22 0.09 9 6 -0.19 0.09 0.00 0.03 0.17 0.07 0.01 -0.09 -0.06 10 1 -0.18 0.07 -0.19 0.17 0.18 -0.17 0.07 -0.07 -0.13 11 1 -0.33 0.23 0.02 -0.06 0.36 0.10 -0.10 -0.02 -0.05 12 6 -0.06 -0.02 -0.04 0.22 0.10 0.03 -0.12 -0.04 -0.03 13 1 0.11 0.02 -0.07 0.42 0.16 0.00 -0.20 -0.07 -0.06 14 1 -0.08 -0.20 -0.06 0.16 -0.13 -0.09 -0.07 0.06 0.10 15 1 -0.07 0.01 -0.04 0.31 0.16 0.05 -0.22 -0.03 -0.03 16 8 0.10 0.12 0.02 0.00 0.01 -0.10 -0.19 0.17 -0.24 17 8 0.20 -0.06 -0.18 0.02 0.03 0.00 0.04 0.06 0.02 18 1 0.06 -0.13 -0.18 -0.05 0.03 0.02 0.11 0.09 0.00 19 8 -0.05 0.06 0.01 -0.10 -0.10 -0.06 0.11 -0.07 -0.02 20 8 -0.03 -0.21 -0.06 -0.11 -0.05 0.03 0.10 0.04 -0.06 13 14 15 A A A Frequencies -- 494.0921 550.0959 670.2806 Red. masses -- 4.5864 5.0300 6.9960 Frc consts -- 0.6597 0.8968 1.8519 IR Inten -- 6.1151 1.8135 0.2586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.11 0.03 -0.02 0.02 -0.02 0.01 -0.09 2 1 0.01 -0.03 0.35 0.14 -0.15 0.00 -0.10 0.09 -0.19 3 1 -0.16 -0.05 -0.04 0.25 -0.12 0.32 -0.07 0.08 -0.17 4 1 -0.15 -0.06 0.13 0.00 -0.17 -0.35 0.07 0.11 0.10 5 6 0.13 0.08 0.00 -0.13 0.19 0.05 0.01 -0.08 -0.03 6 1 0.01 0.19 0.05 -0.07 0.13 0.03 -0.03 -0.04 -0.12 7 6 0.14 0.09 -0.06 -0.01 -0.03 -0.20 0.08 0.03 0.17 8 1 0.32 0.18 -0.05 0.04 -0.06 -0.20 0.14 0.10 0.18 9 6 0.22 -0.06 -0.11 0.13 -0.03 -0.04 0.11 -0.07 -0.06 10 1 0.20 -0.05 0.00 0.10 -0.02 0.18 0.12 -0.08 -0.22 11 1 0.32 -0.10 -0.11 0.37 -0.19 -0.06 -0.07 0.09 -0.03 12 6 0.04 0.05 0.04 0.08 0.03 0.03 0.00 -0.01 -0.01 13 1 -0.14 0.00 0.05 0.01 0.02 0.06 -0.18 -0.07 -0.07 14 1 0.12 0.26 0.23 0.10 0.11 0.06 0.07 0.18 0.17 15 1 -0.12 0.00 0.03 0.06 -0.01 0.02 -0.15 0.03 0.00 16 8 -0.05 -0.07 -0.09 -0.10 0.24 0.12 0.07 0.04 -0.02 17 8 0.04 -0.14 -0.04 0.00 0.08 0.02 -0.18 0.25 0.17 18 1 -0.10 -0.08 -0.01 0.03 -0.01 -0.08 -0.36 -0.19 0.05 19 8 -0.18 0.10 0.10 0.01 -0.24 0.01 0.04 0.19 0.00 20 8 -0.21 -0.02 0.00 -0.05 -0.15 -0.04 -0.02 -0.41 -0.12 16 17 18 A A A Frequencies -- 699.2957 769.3125 843.7288 Red. masses -- 3.1019 1.6313 1.7118 Frc consts -- 0.8937 0.5688 0.7180 IR Inten -- 4.8479 4.9171 2.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.12 0.00 0.02 -0.06 0.01 0.00 0.13 2 1 0.11 -0.04 0.51 0.07 -0.06 0.26 0.01 0.01 -0.12 3 1 -0.14 -0.09 -0.06 -0.13 -0.10 -0.14 0.19 0.06 0.29 4 1 -0.14 -0.09 0.11 -0.20 -0.11 -0.20 0.17 0.06 0.13 5 6 0.17 0.04 -0.06 0.09 0.15 -0.06 -0.09 -0.07 0.00 6 1 0.13 0.07 0.15 0.03 0.20 0.06 -0.08 -0.08 -0.08 7 6 -0.06 0.09 -0.17 0.01 -0.05 0.03 -0.04 0.07 -0.11 8 1 -0.09 0.17 -0.17 -0.16 -0.04 0.02 -0.05 0.15 -0.11 9 6 -0.11 0.09 0.02 0.01 -0.06 0.06 0.02 -0.04 0.04 10 1 -0.20 0.10 0.34 0.08 -0.10 -0.45 -0.16 -0.14 -0.31 11 1 0.08 -0.20 -0.02 -0.14 0.43 0.15 0.17 0.35 0.12 12 6 -0.02 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.03 0.03 13 1 0.18 0.07 0.14 -0.17 -0.09 -0.26 -0.22 -0.13 -0.32 14 1 -0.08 -0.18 -0.12 -0.04 0.09 -0.10 -0.03 0.14 -0.15 15 1 0.06 -0.12 -0.03 0.12 0.27 0.07 0.20 0.36 0.12 16 8 0.04 -0.10 -0.07 -0.01 -0.02 0.02 0.03 -0.03 -0.05 17 8 -0.11 0.08 0.10 -0.04 -0.01 0.03 0.02 0.03 -0.01 18 1 -0.12 -0.02 0.11 0.00 0.01 0.03 -0.02 -0.02 0.00 19 8 0.05 -0.07 0.01 0.01 -0.04 -0.01 0.00 0.02 0.02 20 8 0.00 -0.05 -0.03 0.00 0.02 0.00 0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 921.8445 957.9656 993.4691 Red. masses -- 2.6710 1.6970 3.0029 Frc consts -- 1.3373 0.9176 1.7462 IR Inten -- 19.6020 7.0087 6.7206 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.08 -0.03 0.00 -0.01 0.00 -0.03 0.04 2 1 -0.13 0.12 -0.02 -0.02 -0.01 -0.12 -0.09 0.08 -0.20 3 1 -0.26 0.05 -0.50 0.06 0.02 0.08 0.07 0.13 0.04 4 1 0.05 0.09 0.39 0.03 0.01 -0.07 0.20 0.12 0.23 5 6 0.14 -0.15 0.00 -0.01 0.03 0.03 0.01 0.04 -0.04 6 1 0.21 -0.21 -0.05 -0.10 0.11 -0.04 -0.26 0.29 -0.35 7 6 0.01 0.10 -0.07 0.15 -0.03 -0.02 0.15 0.21 0.13 8 1 0.15 0.08 -0.07 0.34 -0.06 -0.01 0.03 0.01 0.11 9 6 -0.02 0.02 0.01 0.01 0.07 0.07 0.00 0.07 0.06 10 1 -0.20 -0.05 -0.02 0.19 0.13 0.12 -0.25 -0.01 0.06 11 1 0.18 0.12 0.05 0.25 0.13 0.10 -0.18 0.00 0.04 12 6 -0.02 -0.02 0.02 -0.15 -0.05 0.00 0.01 -0.06 -0.06 13 1 -0.07 -0.05 -0.16 0.20 0.03 -0.09 -0.26 -0.14 -0.06 14 1 -0.08 0.00 -0.16 -0.32 -0.45 -0.43 0.10 0.18 0.17 15 1 0.15 0.18 0.07 0.25 0.01 0.01 -0.24 -0.06 -0.06 16 8 -0.08 0.16 0.13 0.00 -0.01 -0.01 0.01 -0.03 -0.01 17 8 -0.03 -0.07 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 18 1 0.08 -0.06 -0.03 -0.01 0.01 0.04 0.12 -0.05 0.17 19 8 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.19 -0.12 20 8 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.07 0.01 0.03 22 23 24 A A A Frequencies -- 1022.0980 1034.4143 1065.2752 Red. masses -- 1.9349 1.1357 2.2666 Frc consts -- 1.1910 0.7160 1.5155 IR Inten -- 30.8067 134.1356 4.2574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.12 0.00 -0.01 0.00 0.03 0.04 -0.01 2 1 0.02 -0.03 0.16 -0.02 0.00 -0.05 0.09 -0.04 0.24 3 1 -0.17 -0.12 -0.22 -0.03 -0.01 -0.03 -0.07 -0.11 -0.04 4 1 -0.23 -0.09 -0.17 0.01 0.00 0.03 -0.15 -0.07 -0.11 5 6 -0.04 -0.02 0.17 0.02 0.00 0.01 -0.03 -0.08 -0.01 6 1 -0.06 0.00 0.49 -0.04 0.05 0.04 0.09 -0.19 0.24 7 6 0.01 0.05 0.01 0.00 0.01 0.00 -0.09 0.02 0.00 8 1 0.31 -0.13 0.02 -0.08 -0.01 -0.01 -0.35 0.14 0.00 9 6 -0.04 0.02 -0.03 0.02 0.02 0.01 0.17 0.12 0.10 10 1 -0.39 -0.08 0.09 -0.02 0.01 0.02 0.28 0.16 0.08 11 1 0.14 -0.06 -0.03 0.03 0.01 0.01 0.19 0.16 0.11 12 6 0.03 -0.02 0.04 -0.01 -0.02 -0.02 -0.06 -0.12 -0.14 13 1 -0.15 -0.09 -0.14 -0.05 -0.03 -0.02 -0.22 -0.16 -0.06 14 1 0.04 0.18 0.00 0.01 0.03 0.01 0.02 0.03 0.08 15 1 0.07 0.20 0.09 -0.05 -0.02 -0.02 -0.31 -0.23 -0.17 16 8 -0.01 -0.08 -0.02 -0.03 -0.03 0.01 -0.02 0.00 0.02 17 8 0.07 0.08 -0.03 0.04 0.02 0.01 0.03 0.01 -0.03 18 1 0.05 0.06 0.16 -0.44 0.34 -0.81 0.10 0.01 0.25 19 8 0.01 -0.02 -0.02 0.03 0.00 -0.01 0.02 0.02 0.00 20 8 -0.02 -0.01 0.00 -0.01 -0.01 0.04 -0.03 0.00 0.00 25 26 27 A A A Frequencies -- 1099.5050 1103.0026 1147.9992 Red. masses -- 1.7388 3.4723 2.2563 Frc consts -- 1.2385 2.4889 1.7520 IR Inten -- 15.6528 177.4572 12.7271 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 -0.02 -0.03 0.04 -0.04 0.08 0.07 0.02 2 1 -0.20 0.23 0.04 0.04 -0.05 0.02 0.16 -0.03 0.39 3 1 -0.21 0.11 -0.45 0.02 -0.07 0.08 -0.12 -0.18 -0.06 4 1 0.08 0.11 0.54 -0.16 -0.09 -0.26 -0.24 -0.10 -0.11 5 6 -0.10 0.10 0.06 -0.04 0.02 0.12 -0.12 -0.11 -0.05 6 1 -0.26 0.25 0.02 0.27 -0.23 0.05 -0.06 -0.16 0.13 7 6 -0.05 0.00 -0.02 0.01 0.06 0.04 0.08 0.14 0.06 8 1 -0.18 -0.13 -0.03 0.02 -0.13 0.04 -0.02 0.33 0.04 9 6 0.05 -0.02 0.00 0.04 0.07 -0.01 0.02 -0.12 -0.01 10 1 0.23 0.04 -0.02 -0.08 0.05 0.14 0.19 -0.09 -0.19 11 1 0.07 0.04 0.01 0.26 0.01 0.00 -0.22 0.07 0.01 12 6 -0.02 0.00 -0.01 -0.01 -0.06 -0.01 -0.05 0.08 0.02 13 1 0.06 0.03 0.03 -0.13 -0.10 -0.12 0.29 0.18 0.15 14 1 -0.03 -0.09 -0.03 -0.01 0.07 -0.04 -0.11 -0.26 -0.08 15 1 0.01 -0.07 -0.03 -0.02 0.06 0.01 0.13 -0.12 -0.02 16 8 0.03 -0.04 -0.02 0.18 0.09 -0.12 -0.01 0.00 0.02 17 8 0.01 0.03 0.00 -0.14 -0.12 0.08 0.03 0.03 -0.01 18 1 0.03 -0.11 -0.03 -0.08 -0.37 -0.52 -0.02 -0.02 -0.19 19 8 -0.05 -0.01 0.03 -0.14 -0.06 0.02 -0.06 -0.06 -0.04 20 8 0.06 0.01 -0.02 0.12 0.04 -0.02 0.04 0.01 -0.01 28 29 30 A A A Frequencies -- 1156.6567 1175.9585 1186.1459 Red. masses -- 2.4268 6.4141 2.7094 Frc consts -- 1.9129 5.2260 2.2460 IR Inten -- 4.8872 5.1679 6.1501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.06 0.02 -0.05 -0.05 0.06 0.02 0.01 2 1 -0.10 -0.07 -0.47 -0.09 0.08 0.00 0.03 0.04 0.18 3 1 0.14 0.10 0.15 -0.11 0.00 -0.21 -0.09 -0.06 -0.11 4 1 0.15 0.03 -0.15 -0.05 0.01 0.15 -0.11 -0.04 0.03 5 6 0.15 0.00 0.17 -0.12 0.04 0.18 -0.09 -0.02 0.00 6 1 0.12 0.03 0.23 0.16 -0.20 0.28 -0.13 0.02 -0.02 7 6 0.00 0.10 -0.10 -0.01 0.05 -0.08 0.18 -0.10 -0.16 8 1 -0.22 0.12 -0.11 -0.16 0.12 -0.09 0.34 -0.03 -0.15 9 6 0.02 -0.08 0.08 0.00 -0.12 0.03 -0.11 0.04 0.18 10 1 0.18 -0.06 -0.23 0.11 -0.12 -0.24 -0.15 -0.01 -0.08 11 1 -0.25 0.18 0.12 -0.30 0.08 0.05 -0.45 0.09 0.17 12 6 -0.01 0.06 -0.06 -0.02 0.07 -0.01 0.07 0.00 -0.08 13 1 0.14 0.12 0.22 0.20 0.15 0.18 -0.20 -0.05 0.14 14 1 0.02 -0.11 0.11 -0.02 -0.14 0.03 0.18 0.14 0.26 15 1 -0.13 -0.24 -0.12 0.02 -0.14 -0.05 -0.33 -0.15 -0.11 16 8 -0.03 -0.04 -0.02 0.17 0.11 -0.11 0.01 0.04 0.00 17 8 0.02 0.04 0.00 -0.09 -0.16 0.03 0.00 -0.01 0.00 18 1 0.03 -0.06 0.07 -0.04 0.08 0.01 -0.03 -0.05 -0.11 19 8 -0.06 -0.03 0.02 0.32 0.04 -0.09 -0.05 0.05 0.05 20 8 0.05 -0.01 -0.02 -0.29 0.01 0.11 0.02 -0.02 -0.02 31 32 33 A A A Frequencies -- 1285.4184 1316.1361 1342.0454 Red. masses -- 1.2337 1.2648 1.2715 Frc consts -- 1.2010 1.2909 1.3493 IR Inten -- 3.2278 2.0838 3.6219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.06 0.01 0.01 0.03 -0.01 2 1 0.02 0.00 0.07 -0.10 0.05 -0.07 0.05 -0.02 0.04 3 1 0.01 -0.03 0.03 0.07 0.13 0.01 -0.03 -0.07 -0.01 4 1 -0.03 0.00 0.01 0.12 0.04 0.14 -0.07 -0.02 -0.05 5 6 0.00 0.01 -0.02 -0.03 0.08 -0.06 0.02 -0.02 0.04 6 1 0.03 -0.01 -0.20 0.33 -0.24 0.43 -0.01 0.00 -0.37 7 6 -0.07 0.02 0.03 -0.02 -0.03 0.04 -0.09 0.07 -0.02 8 1 0.35 -0.36 0.06 0.43 0.52 0.07 0.47 -0.16 0.01 9 6 0.01 -0.05 0.04 -0.04 -0.01 0.02 -0.06 -0.03 0.01 10 1 -0.33 -0.18 -0.13 0.15 0.05 0.01 0.68 0.23 0.07 11 1 0.49 0.30 0.14 0.16 0.09 0.05 -0.11 0.02 0.02 12 6 -0.01 0.06 -0.07 0.01 -0.01 -0.02 0.03 -0.04 0.00 13 1 0.10 0.12 0.22 0.00 0.00 0.06 -0.08 -0.07 -0.01 14 1 0.04 -0.11 0.14 0.05 0.09 0.08 0.06 0.10 0.05 15 1 -0.08 -0.20 -0.12 -0.03 0.04 -0.01 0.00 0.12 0.04 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.00 0.02 -0.04 -0.02 0.01 -0.02 19 8 0.01 0.00 0.00 -0.01 -0.02 -0.04 0.02 -0.01 -0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1363.4035 1393.6324 1404.3193 Red. masses -- 1.2710 1.3132 1.4608 Frc consts -- 1.3920 1.5027 1.6973 IR Inten -- 7.4927 3.8945 5.3259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.01 2 1 0.04 -0.01 -0.03 0.03 -0.08 0.07 0.03 -0.05 -0.04 3 1 -0.05 -0.09 -0.02 0.11 0.00 0.16 -0.01 0.01 0.01 4 1 -0.08 -0.02 -0.05 0.12 0.09 0.12 0.07 0.01 -0.03 5 6 0.04 -0.06 0.06 0.01 -0.05 -0.09 0.03 -0.04 -0.03 6 1 -0.45 0.39 -0.12 -0.29 0.22 0.64 -0.36 0.32 0.28 7 6 -0.01 -0.07 0.02 0.03 0.05 0.00 -0.12 -0.01 -0.01 8 1 -0.09 0.61 0.02 -0.12 -0.44 -0.01 0.54 0.09 0.03 9 6 -0.07 -0.02 -0.02 -0.07 -0.03 -0.02 0.12 0.03 0.03 10 1 0.06 0.03 0.04 0.26 0.10 0.08 -0.18 -0.09 -0.12 11 1 0.40 0.13 0.04 0.19 0.11 0.03 -0.44 -0.17 -0.04 12 6 0.03 0.01 -0.02 0.02 -0.01 -0.01 -0.02 0.01 0.02 13 1 -0.05 0.00 0.06 -0.02 -0.01 0.05 -0.02 -0.01 -0.15 14 1 0.05 -0.01 0.06 0.04 0.05 0.03 -0.06 -0.11 -0.05 15 1 -0.05 -0.02 -0.02 -0.03 0.05 0.01 0.06 -0.14 -0.01 16 8 0.02 0.03 -0.01 0.03 0.04 0.00 0.03 0.03 -0.01 17 8 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 18 1 0.02 0.01 0.01 0.01 -0.02 -0.01 0.01 0.02 -0.04 19 8 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1425.9474 1432.2980 1488.4560 Red. masses -- 1.2314 1.2443 1.0430 Frc consts -- 1.4752 1.5040 1.3615 IR Inten -- 10.6011 11.8197 4.5336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.13 -0.01 0.00 -0.04 -0.01 -0.04 0.01 2 1 -0.02 -0.01 0.52 0.01 -0.01 0.17 -0.24 0.24 0.42 3 1 0.40 -0.06 0.41 0.12 -0.04 0.14 0.20 0.64 -0.11 4 1 -0.02 0.20 0.44 -0.01 0.07 0.15 0.15 -0.13 -0.42 5 6 0.01 0.00 0.03 0.01 -0.01 0.01 0.00 -0.03 0.01 6 1 0.04 -0.03 -0.14 -0.07 0.06 -0.05 -0.07 0.03 -0.04 7 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.01 0.10 0.00 -0.01 0.05 -0.01 -0.01 0.00 0.00 9 6 0.00 0.01 0.00 0.03 0.02 0.01 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 0.00 -0.06 11 1 -0.03 -0.07 -0.02 -0.09 -0.05 -0.01 0.04 -0.05 -0.01 12 6 0.03 0.03 0.03 -0.09 -0.08 -0.06 0.00 0.00 -0.01 13 1 -0.14 -0.04 -0.11 0.42 0.11 0.27 -0.04 -0.01 0.05 14 1 -0.05 -0.12 -0.14 0.12 0.34 0.40 0.00 -0.05 0.02 15 1 -0.13 -0.13 -0.02 0.42 0.36 0.06 0.02 0.04 0.01 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.02 0.00 0.01 -0.01 -0.02 0.01 -0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.1814 1510.3608 1512.4958 Red. masses -- 1.0477 1.0389 1.0728 Frc consts -- 1.3893 1.3964 1.4460 IR Inten -- 2.5945 10.1910 5.1523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 2 1 0.01 -0.02 0.09 -0.08 0.10 0.00 0.23 -0.28 0.16 3 1 0.02 0.08 -0.02 0.05 0.03 0.03 -0.10 0.05 -0.12 4 1 0.08 0.02 -0.03 -0.10 -0.05 -0.03 0.37 0.14 -0.02 5 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 6 1 0.01 -0.01 -0.04 -0.05 0.04 -0.01 -0.01 0.00 -0.05 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.00 0.02 -0.01 0.03 0.00 0.00 0.02 0.06 0.00 9 6 0.00 -0.03 -0.04 0.00 -0.01 0.02 0.04 -0.02 -0.03 10 1 -0.05 0.03 0.50 -0.02 -0.03 -0.06 -0.11 -0.02 0.32 11 1 -0.17 0.47 0.07 0.04 0.00 0.03 -0.18 0.30 0.03 12 6 -0.02 0.01 0.02 0.00 -0.03 0.03 0.02 -0.02 -0.01 13 1 0.11 -0.01 -0.42 0.51 0.11 -0.11 -0.01 0.02 0.37 14 1 0.07 0.17 0.19 -0.09 0.54 -0.41 -0.07 -0.07 -0.25 15 1 0.22 -0.39 -0.07 -0.44 -0.09 -0.01 -0.28 0.34 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1517.1117 1854.0918 3039.4265 Red. masses -- 1.0654 1.0592 1.0836 Frc consts -- 1.4447 2.1452 5.8980 IR Inten -- 10.8806 38.2096 15.6072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.32 -0.38 0.17 0.00 0.00 0.01 0.01 0.01 0.00 3 1 -0.18 0.05 -0.20 0.00 0.01 0.00 -0.01 0.00 0.01 4 1 0.49 0.19 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.00 5 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.04 -0.07 0.00 0.00 -0.01 -0.01 -0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 8 1 -0.03 0.02 0.00 -0.02 -0.01 0.00 -0.06 -0.01 0.98 9 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.08 0.00 -0.31 0.01 0.00 0.00 0.01 -0.02 0.01 11 1 0.19 -0.27 -0.02 0.00 0.00 0.00 0.00 0.04 -0.19 12 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 0.01 -0.23 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.03 0.14 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.07 -0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.86 0.39 -0.32 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3054.0723 3064.8374 3073.0145 Red. masses -- 1.0370 1.0624 1.0369 Frc consts -- 5.6990 5.8796 5.7691 IR Inten -- 13.1882 13.1609 13.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 2 1 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.34 -0.30 0.01 3 1 0.00 0.00 0.00 0.08 -0.04 -0.07 0.48 -0.22 -0.42 4 1 0.00 0.00 0.00 -0.03 0.07 -0.02 -0.19 0.50 -0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 0.00 -0.01 9 6 0.00 0.00 0.01 0.02 -0.02 -0.06 0.00 0.01 0.01 10 1 0.01 -0.04 0.01 -0.15 0.47 -0.08 0.03 -0.09 0.01 11 1 0.00 0.01 -0.06 -0.04 -0.18 0.80 0.01 0.03 -0.12 12 6 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 0.59 -0.08 -0.02 0.05 0.00 0.00 0.00 0.00 14 1 0.44 -0.05 -0.16 0.11 -0.01 -0.04 -0.02 0.00 0.01 15 1 -0.02 -0.14 0.60 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3103.6955 3107.0070 3129.3913 Red. masses -- 1.0871 1.0990 1.1025 Frc consts -- 6.1699 6.2508 6.3615 IR Inten -- 11.3814 1.3390 30.9822 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 -0.09 -0.08 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02 4 1 0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.01 5 6 -0.05 -0.06 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 6 1 0.62 0.69 0.00 -0.20 -0.22 0.00 0.08 0.09 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 -0.04 9 6 0.00 -0.01 0.01 0.02 -0.06 0.04 0.01 -0.04 0.03 10 1 -0.05 0.15 -0.02 -0.22 0.65 -0.08 -0.15 0.46 -0.06 11 1 0.01 0.01 -0.08 0.02 0.07 -0.37 0.02 0.06 -0.31 12 6 -0.01 0.02 -0.01 -0.01 0.04 -0.03 0.02 -0.06 0.04 13 1 0.05 -0.18 0.02 0.11 -0.37 0.04 -0.16 0.57 -0.06 14 1 0.07 0.00 -0.03 0.05 0.00 -0.03 -0.08 0.00 0.04 15 1 -0.01 -0.04 0.19 -0.01 -0.07 0.34 0.02 0.11 -0.51 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3136.3018 3148.6575 3171.8367 Red. masses -- 1.1013 1.1018 1.1027 Frc consts -- 6.3824 6.4357 6.5361 IR Inten -- 20.6094 4.2474 4.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.05 -0.02 -0.05 -0.08 0.02 2 1 0.00 0.00 0.00 -0.16 -0.17 0.00 0.64 0.56 0.00 3 1 0.00 0.00 0.00 -0.49 0.23 0.44 0.12 -0.07 -0.11 4 1 0.00 0.01 0.00 -0.21 0.59 -0.22 -0.17 0.42 -0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.08 0.09 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.05 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 11 1 0.00 0.02 -0.08 0.00 -0.01 0.03 0.00 0.00 -0.01 12 6 -0.07 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.23 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.82 -0.08 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.10 -0.41 0.00 0.00 0.02 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 840.872751455.392661703.29106 X 0.99933 0.01802 0.03184 Y -0.01609 0.99807 -0.06004 Z -0.03286 0.05948 0.99769 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10300 0.05951 0.05085 Rotational constants (GHZ): 2.14627 1.24004 1.05956 1 imaginary frequencies ignored. Zero-point vibrational energy 424602.1 (Joules/Mol) 101.48235 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.72 161.83 256.25 291.63 293.75 (Kelvin) 318.03 384.43 412.48 502.95 582.43 603.79 710.89 791.46 964.38 1006.13 1106.87 1213.94 1326.33 1378.30 1429.38 1470.57 1488.29 1532.69 1581.94 1586.97 1651.71 1664.17 1691.94 1706.60 1849.43 1893.62 1930.90 1961.63 2005.12 2020.50 2051.62 2060.75 2141.55 2158.42 2173.07 2176.14 2182.78 2667.62 4373.05 4394.12 4409.61 4421.38 4465.52 4470.28 4502.49 4512.43 4530.21 4563.56 Zero-point correction= 0.161722 (Hartree/Particle) Thermal correction to Energy= 0.171395 Thermal correction to Enthalpy= 0.172340 Thermal correction to Gibbs Free Energy= 0.126569 Sum of electronic and zero-point Energies= -497.667164 Sum of electronic and thermal Energies= -497.657491 Sum of electronic and thermal Enthalpies= -497.656547 Sum of electronic and thermal Free Energies= -497.702317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.552 35.607 96.332 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.123 Vibrational 105.775 29.646 25.217 Vibration 1 0.599 1.965 3.985 Vibration 2 0.607 1.939 3.226 Vibration 3 0.629 1.869 2.348 Vibration 4 0.639 1.836 2.108 Vibration 5 0.640 1.834 2.095 Vibration 6 0.648 1.809 1.951 Vibration 7 0.672 1.733 1.614 Vibration 8 0.684 1.698 1.493 Vibration 9 0.727 1.576 1.168 Vibration 10 0.770 1.460 0.945 Vibration 11 0.782 1.428 0.893 Vibration 12 0.850 1.263 0.673 Vibration 13 0.905 1.139 0.544 Q Log10(Q) Ln(Q) Total Bot 0.605843D-58 -58.217640 -134.051069 Total V=0 0.147690D+17 16.169350 37.231304 Vib (Bot) 0.949973D-72 -72.022289 -165.837449 Vib (Bot) 1 0.270212D+01 0.431705 0.994037 Vib (Bot) 2 0.181991D+01 0.260051 0.598789 Vib (Bot) 3 0.112847D+01 0.052490 0.120862 Vib (Bot) 4 0.982697D+00 -0.007580 -0.017454 Vib (Bot) 5 0.975045D+00 -0.010975 -0.025272 Vib (Bot) 6 0.894472D+00 -0.048433 -0.111522 Vib (Bot) 7 0.724343D+00 -0.140056 -0.322490 Vib (Bot) 8 0.668234D+00 -0.175071 -0.403117 Vib (Bot) 9 0.527946D+00 -0.277411 -0.638762 Vib (Bot) 10 0.438741D+00 -0.357792 -0.823846 Vib (Bot) 11 0.418527D+00 -0.378277 -0.871015 Vib (Bot) 12 0.334377D+00 -0.475764 -1.095487 Vib (Bot) 13 0.285256D+00 -0.544765 -1.254369 Vib (V=0) 0.231580D+03 2.364701 5.444925 Vib (V=0) 1 0.324799D+01 0.511615 1.178037 Vib (V=0) 2 0.238735D+01 0.377916 0.870183 Vib (V=0) 3 0.173428D+01 0.239119 0.550591 Vib (V=0) 4 0.160259D+01 0.204821 0.471618 Vib (V=0) 5 0.159577D+01 0.202970 0.467357 Vib (V=0) 6 0.152473D+01 0.183194 0.421820 Vib (V=0) 7 0.138016D+01 0.139928 0.322196 Vib (V=0) 8 0.133459D+01 0.125347 0.288622 Vib (V=0) 9 0.122714D+01 0.088893 0.204683 Vib (V=0) 10 0.116520D+01 0.066401 0.152894 Vib (V=0) 11 0.115205D+01 0.061470 0.141540 Vib (V=0) 12 0.110150D+01 0.041986 0.096677 Vib (V=0) 13 0.107565D+01 0.031670 0.072924 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.516828D+06 5.713346 13.155466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000366 0.000000410 0.000000232 2 1 -0.000000244 0.000002255 -0.000001616 3 1 0.000000095 0.000000879 -0.000000084 4 1 -0.000000624 0.000000731 0.000000818 5 6 0.000001084 -0.000002031 -0.000000740 6 1 -0.000000076 0.000000366 0.000001044 7 6 -0.000000059 0.000000413 0.000001767 8 1 0.000000172 -0.000000759 -0.000000141 9 6 0.000000026 0.000000231 -0.000000683 10 1 0.000000244 -0.000000123 -0.000000721 11 1 -0.000000128 0.000000619 -0.000000769 12 6 0.000000023 0.000000251 0.000000140 13 1 -0.000000224 0.000000386 0.000000291 14 1 0.000000326 0.000000342 -0.000000349 15 1 0.000000278 -0.000000472 0.000000057 16 8 -0.000005469 -0.000004123 0.000002636 17 8 0.000003429 0.000005925 -0.000000590 18 1 0.000001512 -0.000002083 -0.000000878 19 8 -0.000008016 -0.000001648 0.000000295 20 8 0.000008017 -0.000001568 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008017 RMS 0.000002111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007440 RMS 0.000001384 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 --- -0.26700 0.00136 0.00206 0.00309 0.00823 Eigenvalues --- 0.01107 0.01384 0.03585 0.03707 0.03895 Eigenvalues --- 0.04139 0.04339 0.04447 0.04519 0.04586 Eigenvalues --- 0.04627 0.05630 0.06017 0.06241 0.07130 Eigenvalues --- 0.07688 0.09658 0.10714 0.11997 0.12297 Eigenvalues --- 0.12523 0.13948 0.14288 0.15376 0.16119 Eigenvalues --- 0.16414 0.17584 0.19398 0.20890 0.22361 Eigenvalues --- 0.22705 0.24902 0.25921 0.28507 0.29452 Eigenvalues --- 0.30645 0.32196 0.32679 0.33515 0.33878 Eigenvalues --- 0.34008 0.34125 0.34393 0.34512 0.34688 Eigenvalues --- 0.34873 0.34993 0.35465 0.42191 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.60650 0.59575 -0.33231 0.33004 -0.13076 R7 A33 A31 D45 A32 1 0.11264 -0.05957 0.04954 -0.04508 0.04297 Angle between quadratic step and forces= 67.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R2 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R3 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R4 2.87253 0.00000 0.00000 0.00000 0.00000 2.87253 R5 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 R6 2.93923 0.00000 0.00000 0.00001 0.00001 2.93923 R7 2.68077 0.00000 0.00000 -0.00001 -0.00001 2.68076 R8 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R9 2.87652 0.00000 0.00000 0.00000 0.00000 2.87652 R10 2.67722 0.00000 0.00000 -0.00001 -0.00001 2.67721 R11 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R12 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R13 2.87919 0.00000 0.00000 0.00000 0.00000 2.87919 R14 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R15 2.05731 0.00000 0.00000 0.00000 0.00000 2.05731 R16 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R17 2.57727 0.00001 0.00000 0.00001 0.00001 2.57728 R18 2.21602 0.00000 0.00000 0.00000 0.00000 2.21602 R19 2.26399 0.00000 0.00000 -0.00001 -0.00001 2.26398 R20 2.57059 0.00001 0.00000 0.00002 0.00002 2.57061 A1 1.88673 0.00000 0.00000 0.00000 0.00000 1.88672 A2 1.90443 0.00000 0.00000 0.00001 0.00001 1.90444 A3 1.94568 0.00000 0.00000 -0.00001 -0.00001 1.94567 A4 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A5 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A6 1.91380 0.00000 0.00000 0.00001 0.00001 1.91380 A7 1.91639 0.00000 0.00000 0.00001 0.00001 1.91640 A8 1.97799 0.00000 0.00000 -0.00001 -0.00001 1.97798 A9 1.95432 0.00000 0.00000 0.00001 0.00001 1.95432 A10 1.87983 0.00000 0.00000 0.00001 0.00001 1.87984 A11 1.77356 0.00000 0.00000 0.00001 0.00001 1.77357 A12 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A13 1.87839 0.00000 0.00000 -0.00001 -0.00001 1.87839 A14 1.96407 0.00000 0.00000 0.00001 0.00001 1.96407 A15 1.95852 0.00000 0.00000 0.00000 0.00000 1.95851 A16 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A17 1.88128 0.00000 0.00000 0.00000 0.00000 1.88128 A18 1.84763 0.00000 0.00000 0.00000 0.00000 1.84763 A19 1.87600 0.00000 0.00000 0.00000 0.00000 1.87601 A20 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A21 1.97054 0.00000 0.00000 -0.00001 -0.00001 1.97053 A22 1.86207 0.00000 0.00000 0.00000 0.00000 1.86207 A23 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A24 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A25 1.95993 0.00000 0.00000 0.00000 0.00000 1.95993 A26 1.92518 0.00000 0.00000 0.00000 0.00000 1.92518 A27 1.93737 0.00000 0.00000 0.00000 0.00000 1.93737 A28 1.87462 0.00000 0.00000 0.00000 0.00000 1.87462 A29 1.88061 0.00000 0.00000 0.00000 0.00000 1.88061 A30 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A31 1.97249 0.00000 0.00000 0.00000 0.00000 1.97249 A32 1.91971 0.00000 0.00000 -0.00001 -0.00001 1.91971 A33 1.96255 0.00000 0.00000 0.00000 0.00000 1.96255 A34 1.88363 0.00000 0.00000 0.00001 0.00001 1.88364 A35 3.12855 0.00000 0.00000 0.00000 0.00000 3.12854 A36 3.14755 0.00000 0.00000 0.00000 0.00000 3.14756 D1 3.01040 0.00000 0.00000 0.00003 0.00003 3.01043 D2 -1.16992 0.00000 0.00000 0.00003 0.00003 -1.16988 D3 1.05404 0.00000 0.00000 0.00001 0.00001 1.05406 D4 -1.18491 0.00000 0.00000 0.00002 0.00002 -1.18489 D5 0.91796 0.00000 0.00000 0.00002 0.00002 0.91798 D6 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D7 0.89952 0.00000 0.00000 0.00002 0.00002 0.89954 D8 3.00239 0.00000 0.00000 0.00002 0.00002 3.00241 D9 -1.05683 0.00000 0.00000 0.00000 0.00000 -1.05683 D10 2.64269 0.00000 0.00000 -0.00004 -0.00004 2.64265 D11 -1.50601 0.00000 0.00000 -0.00005 -0.00005 -1.50606 D12 0.57579 0.00000 0.00000 -0.00004 -0.00004 0.57575 D13 -1.51702 0.00000 0.00000 -0.00004 -0.00004 -1.51706 D14 0.61746 0.00000 0.00000 -0.00004 -0.00004 0.61741 D15 2.69926 0.00000 0.00000 -0.00004 -0.00004 2.69923 D16 0.41598 0.00000 0.00000 -0.00003 -0.00003 0.41594 D17 2.55046 0.00000 0.00000 -0.00004 -0.00004 2.55042 D18 -1.65092 0.00000 0.00000 -0.00003 -0.00003 -1.65095 D19 -1.29263 0.00000 0.00000 0.00005 0.00005 -1.29258 D20 2.94639 0.00000 0.00000 0.00003 0.00003 2.94643 D21 0.94676 0.00000 0.00000 0.00003 0.00003 0.94679 D22 2.84739 0.00000 0.00000 -0.00004 -0.00004 2.84736 D23 0.83146 0.00000 0.00000 -0.00004 -0.00004 0.83143 D24 -1.32365 0.00000 0.00000 -0.00004 -0.00004 -1.32368 D25 -1.33244 0.00000 0.00000 -0.00004 -0.00004 -1.33248 D26 2.93482 0.00000 0.00000 -0.00004 -0.00004 2.93477 D27 0.77971 0.00000 0.00000 -0.00004 -0.00004 0.77966 D28 0.70211 0.00000 0.00000 -0.00004 -0.00004 0.70207 D29 -1.31382 0.00000 0.00000 -0.00004 -0.00004 -1.31386 D30 2.81425 0.00000 0.00000 -0.00004 -0.00004 2.81421 D31 1.07355 0.00000 0.00000 -0.00005 -0.00005 1.07350 D32 -0.99165 0.00000 0.00000 -0.00004 -0.00004 -0.99169 D33 -3.06083 0.00000 0.00000 -0.00004 -0.00004 -3.06088 D34 1.07084 0.00000 0.00000 -0.00001 -0.00001 1.07083 D35 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12201 D36 -1.03561 0.00000 0.00000 0.00000 0.00000 -1.03561 D37 -3.12150 0.00000 0.00000 -0.00001 -0.00001 -3.12151 D38 -1.03116 0.00000 0.00000 0.00000 0.00000 -1.03116 D39 1.05524 0.00000 0.00000 0.00000 0.00000 1.05524 D40 -1.07452 0.00000 0.00000 0.00000 0.00000 -1.07452 D41 1.01583 0.00000 0.00000 0.00000 0.00000 1.01583 D42 3.10223 0.00000 0.00000 0.00000 0.00000 3.10223 D43 -0.16358 0.00000 0.00000 0.00001 0.00001 -0.16356 D44 -0.22907 0.00000 0.00000 -0.00007 -0.00007 -0.22914 D45 -0.24233 0.00000 0.00000 0.00007 0.00007 -0.24226 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-6.279362D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5554 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4186 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0949 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5222 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4167 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5236 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0903 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3638 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1727 -DE/DX = 0.0 ! ! R19 R(18,20) 1.198 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3603 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1016 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1157 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.4792 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8598 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.5805 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6524 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.8012 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.3305 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.9741 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.7063 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.6174 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.6716 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.624 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.5327 -DE/DX = 0.0 ! ! A15 A(5,7,19) 112.2148 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7521 -DE/DX = 0.0 ! ! A17 A(8,7,19) 107.7893 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.8613 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.4871 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4513 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.9036 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6889 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6202 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.459 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2959 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.3048 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0034 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.4077 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7509 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8979 -DE/DX = 0.0 ! ! A31 A(5,16,17) 113.0154 -DE/DX = 0.0 ! ! A32 A(16,17,18) 109.9916 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.4458 -DE/DX = 0.0 ! ! A34 A(18,20,19) 107.9241 -DE/DX = 0.0 ! ! A35 L(17,18,20,1,-1) 179.2525 -DE/DX = 0.0 ! ! A36 L(17,18,20,1,-2) 180.3414 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.483 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -67.0314 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.3922 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -67.8901 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 52.5955 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -179.9809 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 51.5387 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 172.0243 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -60.5522 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.4152 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -86.2883 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 32.9904 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -86.9188 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 35.3777 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 154.6564 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 23.8338 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 146.1303 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -94.591 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -74.062 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 168.8158 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 54.2455 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 163.1437 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 47.6394 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -75.8394 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -76.3431 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 168.1526 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 44.6738 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 40.2277 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -75.2766 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 161.2447 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 61.5097 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -56.8173 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -175.3729 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.3543 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.8778 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -59.3358 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.8488 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -59.0809 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 60.4611 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.5653 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 58.2026 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 177.7446 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -9.3722 -DE/DX = 0.0 ! ! D44 D(16,17,20,19) -13.1249 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 17 hours 49 minutes 49.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 00:30:18 2017.