Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199221/Gau-1654356.inp" -scrdir="/scratch/webmo-1704971/199221/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654357. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- C7H11O(-1) methylcyclohexane enolate intermediate 1 --------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 O 5 B10 6 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53511 B2 1.53324 B3 1.53362 B4 1.50253 B5 1.50884 B6 1.50612 B7 1.11362 B8 1.11354 B9 1.11395 B10 1.50161 B11 1.11489 B12 1.11477 B13 1.11641 B14 1.1166 B15 1.11651 B16 1.11667 B17 1.11527 B18 1.11542 A1 110.11839 A2 109.34466 A3 111.83694 A4 112.66202 A5 116.95094 A6 110.27342 A7 110.29459 A8 111.75195 A9 118.29638 A10 110.53907 A11 110.28458 A12 109.32753 A13 110.70044 A14 109.85429 A15 110.05236 A16 109.99446 A17 109.19202 D1 62.95565 D2 -48.73606 D3 -45.00615 D4 -169.27817 D5 -58.30548 D6 61.60242 D7 -178.41287 D8 178.85915 D9 71.24404 D10 -169.68825 D11 -57.68438 D12 -175.6768 D13 75.05692 D14 -167.30275 D15 75.13885 D16 -166.95088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 estimate D2E/DX2 ! ! R2 R(1,6) 1.5088 estimate D2E/DX2 ! ! R3 R(1,18) 1.1153 estimate D2E/DX2 ! ! R4 R(1,19) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.5332 estimate D2E/DX2 ! ! R6 R(2,16) 1.1165 estimate D2E/DX2 ! ! R7 R(2,17) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5336 estimate D2E/DX2 ! ! R9 R(3,14) 1.1164 estimate D2E/DX2 ! ! R10 R(3,15) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.5025 estimate D2E/DX2 ! ! R12 R(4,12) 1.1149 estimate D2E/DX2 ! ! R13 R(4,13) 1.1148 estimate D2E/DX2 ! ! R14 R(5,6) 1.3418 estimate D2E/DX2 ! ! R15 R(5,11) 1.5016 estimate D2E/DX2 ! ! R16 R(6,7) 1.5061 estimate D2E/DX2 ! ! R17 R(7,8) 1.1136 estimate D2E/DX2 ! ! R18 R(7,9) 1.1135 estimate D2E/DX2 ! ! R19 R(7,10) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.662 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.9945 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.192 estimate D2E/DX2 ! ! A4 A(6,1,18) 107.6825 estimate D2E/DX2 ! ! A5 A(6,1,19) 109.5394 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.6393 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1184 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.8543 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.0524 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.0024 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.6924 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.0641 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.3447 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.3275 estimate D2E/DX2 ! ! A15 A(2,3,15) 110.7004 estimate D2E/DX2 ! ! A16 A(4,3,14) 110.129 estimate D2E/DX2 ! ! A17 A(4,3,15) 110.0195 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.2966 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.8369 estimate D2E/DX2 ! ! A20 A(3,4,12) 110.5391 estimate D2E/DX2 ! ! A21 A(3,4,13) 110.2846 estimate D2E/DX2 ! ! A22 A(5,4,12) 107.6893 estimate D2E/DX2 ! ! A23 A(5,4,13) 108.5937 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.7649 estimate D2E/DX2 ! ! A25 A(4,5,6) 123.4118 estimate D2E/DX2 ! ! A26 A(4,5,11) 118.2917 estimate D2E/DX2 ! ! A27 A(6,5,11) 118.2964 estimate D2E/DX2 ! ! A28 A(1,6,5) 122.4678 estimate D2E/DX2 ! ! A29 A(1,6,7) 116.9509 estimate D2E/DX2 ! ! A30 A(5,6,7) 120.4736 estimate D2E/DX2 ! ! A31 A(6,7,8) 110.2734 estimate D2E/DX2 ! ! A32 A(6,7,9) 110.2946 estimate D2E/DX2 ! ! A33 A(6,7,10) 111.752 estimate D2E/DX2 ! ! A34 A(8,7,9) 108.5723 estimate D2E/DX2 ! ! A35 A(8,7,10) 107.9769 estimate D2E/DX2 ! ! A36 A(9,7,10) 107.8683 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -45.0061 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 75.0569 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -167.3027 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 75.1388 estimate D2E/DX2 ! ! D5 D(18,1,2,16) -164.7981 estimate D2E/DX2 ! ! D6 D(18,1,2,17) -47.1578 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -166.9509 estimate D2E/DX2 ! ! D8 D(19,1,2,16) -46.8878 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 70.7525 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 14.482 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -169.2782 estimate D2E/DX2 ! ! D12 D(18,1,6,5) -106.986 estimate D2E/DX2 ! ! D13 D(18,1,6,7) 69.2539 estimate D2E/DX2 ! ! D14 D(19,1,6,5) 136.2301 estimate D2E/DX2 ! ! D15 D(19,1,6,7) -47.53 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 62.9556 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -57.6844 estimate D2E/DX2 ! ! D18 D(1,2,3,15) -175.6768 estimate D2E/DX2 ! ! D19 D(16,2,3,4) -57.6212 estimate D2E/DX2 ! ! D20 D(16,2,3,14) -178.2612 estimate D2E/DX2 ! ! D21 D(16,2,3,15) 63.7463 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -175.1265 estimate D2E/DX2 ! ! D23 D(17,2,3,14) 64.2334 estimate D2E/DX2 ! ! D24 D(17,2,3,15) -53.759 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -48.7361 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 71.244 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -169.6883 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 71.4139 estimate D2E/DX2 ! ! D29 D(14,3,4,12) -168.606 estimate D2E/DX2 ! ! D30 D(14,3,4,13) -49.5382 estimate D2E/DX2 ! ! D31 D(15,3,4,5) -170.5148 estimate D2E/DX2 ! ! D32 D(15,3,4,12) -50.5347 estimate D2E/DX2 ! ! D33 D(15,3,4,13) 68.533 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 18.6857 estimate D2E/DX2 ! ! D35 D(3,4,5,11) -161.1991 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -102.9508 estimate D2E/DX2 ! ! D37 D(12,4,5,11) 77.1644 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 140.614 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -39.2708 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -1.0257 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -177.1365 estimate D2E/DX2 ! ! D42 D(11,5,6,1) 178.8591 estimate D2E/DX2 ! ! D43 D(11,5,6,7) 2.7483 estimate D2E/DX2 ! ! D44 D(1,6,7,8) -58.3055 estimate D2E/DX2 ! ! D45 D(1,6,7,9) 61.6024 estimate D2E/DX2 ! ! D46 D(1,6,7,10) -178.4129 estimate D2E/DX2 ! ! D47 D(5,6,7,8) 118.0138 estimate D2E/DX2 ! ! D48 D(5,6,7,9) -122.0783 estimate D2E/DX2 ! ! D49 D(5,6,7,10) -2.0936 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535108 3 6 0 1.439684 0.000000 2.062482 4 6 0 2.143003 1.288807 1.619425 5 6 0 1.953169 1.553190 0.152570 6 6 0 0.984435 0.984647 -0.581349 7 6 0 0.893826 1.247281 -2.061619 8 1 0 1.024658 0.298909 -2.630498 9 1 0 -0.099975 1.679841 -2.317013 10 1 0 1.676083 1.963370 -2.402478 11 8 0 2.898314 2.501072 -0.527917 12 1 0 1.739512 2.166048 2.176760 13 1 0 3.235726 1.224973 1.830600 14 1 0 1.980346 -0.890322 1.660759 15 1 0 1.452049 -0.078738 3.176232 16 1 0 -0.526073 0.908872 1.914308 17 1 0 -0.560472 -0.886696 1.917992 18 1 0 0.268801 -1.012992 -0.381344 19 1 0 -1.026225 0.237850 -0.366678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535108 0.000000 3 C 2.515258 1.533236 0.000000 4 C 2.979266 2.502118 1.533617 0.000000 5 C 2.500109 2.852837 2.514723 1.502531 0.000000 6 C 1.508843 2.533384 2.857730 2.505633 1.341761 7 C 2.570001 3.910381 4.343026 3.887448 2.473544 8 H 2.838801 4.300180 4.720768 4.504713 3.190740 9 H 2.863636 4.203653 4.936840 4.547461 3.214075 10 H 3.526469 4.708361 4.883296 4.104724 2.602556 11 O 3.864490 4.348754 3.884988 2.578984 1.501613 12 H 3.529299 2.851207 2.189685 1.114889 2.125697 13 H 3.914279 3.472434 2.186343 1.114771 2.137397 14 H 2.733599 2.174909 1.116409 2.185582 2.871606 15 H 3.493293 2.192700 1.116598 2.184318 3.472296 16 H 2.183432 1.116510 2.170761 2.712060 3.108939 17 H 2.186104 1.116673 2.192654 3.482920 3.922773 18 H 1.115272 2.184307 2.892992 3.579664 3.115678 19 H 1.115421 2.174052 3.469596 3.884987 3.297958 6 7 8 9 10 6 C 0.000000 7 C 1.506116 0.000000 8 H 2.161219 1.113620 0.000000 9 H 2.161428 1.113542 1.808327 0.000000 10 H 2.180089 1.113955 1.801882 1.800577 0.000000 11 O 2.442403 2.818192 3.575046 3.586785 2.301511 12 H 3.094029 4.418503 5.206434 4.879969 4.584160 13 H 3.308106 4.542506 5.064367 5.341957 4.571288 14 H 3.087781 4.427863 4.554393 5.172634 4.974538 15 H 3.933047 5.431852 5.834671 5.973032 5.944948 16 H 2.918163 4.235401 4.840669 4.322039 4.959445 17 H 3.483585 4.744063 4.960550 4.973372 5.638397 18 H 2.131360 2.884929 2.711291 3.336789 3.863180 19 H 2.155585 2.752884 3.055279 2.596360 3.797944 11 12 13 14 15 11 O 0.000000 12 H 2.961476 0.000000 13 H 2.702754 1.801140 0.000000 14 H 4.139387 3.108964 2.465624 0.000000 15 H 4.740023 2.473993 2.586869 1.798450 0.000000 16 H 4.497331 2.604274 3.775984 3.095726 2.545740 17 H 5.424264 3.830944 4.344871 2.553808 2.507231 18 H 4.391409 4.337417 4.324793 2.667324 3.863839 19 H 4.533231 4.223308 4.895577 3.797728 4.335237 16 17 18 19 16 H 0.000000 17 H 1.795901 0.000000 18 H 3.097645 2.447568 0.000000 19 H 2.429675 2.588676 1.800532 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.466119 -1.512487 0.038536 2 6 0 -1.793253 -0.834770 -0.330209 3 6 0 -1.913286 0.515012 0.387073 4 6 0 -0.792435 1.446003 -0.091393 5 6 0 0.549096 0.770309 -0.054886 6 6 0 0.704475 -0.561549 -0.006579 7 6 0 2.079975 -1.166971 0.092670 8 1 0 2.180129 -1.744094 1.039797 9 1 0 2.261465 -1.855772 -0.763245 10 1 0 2.875940 -0.387773 0.079059 11 8 0 1.779864 1.630425 -0.070773 12 1 0 -0.977887 1.774428 -1.140546 13 1 0 -0.748474 2.358233 0.547840 14 1 0 -1.836184 0.355812 1.489379 15 1 0 -2.908313 0.980810 0.187711 16 1 0 -1.839221 -0.665833 -1.432906 17 1 0 -2.649751 -1.500248 -0.064676 18 1 0 -0.524671 -1.928903 1.071493 19 1 0 -0.282665 -2.363338 -0.659002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9039053 1.9375625 1.2341016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2193522696 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 7.19D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -348.685688255 A.U. after 18 cycles NFock= 18 Conv=0.45D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.83888 -10.03772 -10.03566 -10.02422 -10.01594 Alpha occ. eigenvalues -- -10.01474 -9.99550 -9.96846 -0.69577 -0.65599 Alpha occ. eigenvalues -- -0.59999 -0.56279 -0.51045 -0.44576 -0.43646 Alpha occ. eigenvalues -- -0.33846 -0.31464 -0.28669 -0.27535 -0.26512 Alpha occ. eigenvalues -- -0.25095 -0.22396 -0.22067 -0.20749 -0.19478 Alpha occ. eigenvalues -- -0.18723 -0.16394 -0.11849 -0.08954 -0.00706 Alpha occ. eigenvalues -- 0.01061 Alpha virt. eigenvalues -- 0.10700 0.12679 0.13430 0.13955 0.15228 Alpha virt. eigenvalues -- 0.15868 0.16520 0.17256 0.18219 0.19609 Alpha virt. eigenvalues -- 0.19894 0.21027 0.21097 0.22057 0.22757 Alpha virt. eigenvalues -- 0.22882 0.23299 0.24424 0.24994 0.25899 Alpha virt. eigenvalues -- 0.27028 0.27290 0.28176 0.29775 0.30309 Alpha virt. eigenvalues -- 0.30764 0.31217 0.32291 0.32559 0.33522 Alpha virt. eigenvalues -- 0.33727 0.34834 0.35301 0.36419 0.36628 Alpha virt. eigenvalues -- 0.37289 0.38129 0.38393 0.39184 0.40418 Alpha virt. eigenvalues -- 0.41355 0.41875 0.42456 0.44317 0.44896 Alpha virt. eigenvalues -- 0.45851 0.47411 0.47937 0.52313 0.53105 Alpha virt. eigenvalues -- 0.54156 0.55752 0.57231 0.58391 0.59789 Alpha virt. eigenvalues -- 0.60524 0.62247 0.64150 0.65212 0.65924 Alpha virt. eigenvalues -- 0.66658 0.67811 0.68985 0.72109 0.72398 Alpha virt. eigenvalues -- 0.73743 0.74884 0.75830 0.77166 0.78142 Alpha virt. eigenvalues -- 0.78721 0.79229 0.79661 0.80791 0.82156 Alpha virt. eigenvalues -- 0.83052 0.83552 0.84168 0.85336 0.85518 Alpha virt. eigenvalues -- 0.86269 0.87721 0.89055 0.91439 0.93083 Alpha virt. eigenvalues -- 0.94110 0.95919 1.00526 1.02207 1.04036 Alpha virt. eigenvalues -- 1.06889 1.07465 1.09528 1.10737 1.13849 Alpha virt. eigenvalues -- 1.14660 1.17611 1.19092 1.23305 1.25460 Alpha virt. eigenvalues -- 1.25906 1.28375 1.31819 1.32637 1.37241 Alpha virt. eigenvalues -- 1.37747 1.38462 1.39926 1.40215 1.40908 Alpha virt. eigenvalues -- 1.41877 1.42919 1.43304 1.45277 1.47229 Alpha virt. eigenvalues -- 1.49364 1.51296 1.52028 1.53084 1.54611 Alpha virt. eigenvalues -- 1.54988 1.55740 1.58293 1.60461 1.62658 Alpha virt. eigenvalues -- 1.68795 1.72037 1.76543 1.82816 1.85785 Alpha virt. eigenvalues -- 1.87980 1.88448 1.89801 1.91582 1.94385 Alpha virt. eigenvalues -- 1.94973 1.95661 1.99709 2.01781 2.08324 Alpha virt. eigenvalues -- 2.10856 2.12712 2.13415 2.16814 2.19135 Alpha virt. eigenvalues -- 2.20619 2.28518 2.29435 2.30319 2.34025 Alpha virt. eigenvalues -- 2.36514 2.37912 2.41472 2.42748 2.43828 Alpha virt. eigenvalues -- 2.46869 2.48067 2.49612 2.50935 2.51164 Alpha virt. eigenvalues -- 2.54572 2.55486 2.57932 2.61264 2.61824 Alpha virt. eigenvalues -- 2.64517 2.69959 2.71222 2.80395 2.86021 Alpha virt. eigenvalues -- 2.87608 2.89646 2.92305 2.95728 2.98248 Alpha virt. eigenvalues -- 3.00005 3.00838 3.03303 3.06349 3.11378 Alpha virt. eigenvalues -- 3.13098 3.19447 3.22657 3.27655 3.32311 Alpha virt. eigenvalues -- 3.36524 3.38541 3.42782 3.44857 3.45867 Alpha virt. eigenvalues -- 3.48859 3.50605 3.51916 3.57460 3.58430 Alpha virt. eigenvalues -- 3.60595 3.64329 3.66095 3.67706 3.68610 Alpha virt. eigenvalues -- 3.70769 3.71212 3.72500 3.73677 3.75409 Alpha virt. eigenvalues -- 3.77068 3.78668 3.79704 3.79993 3.81612 Alpha virt. eigenvalues -- 3.84660 3.87030 3.88866 3.91161 3.94604 Alpha virt. eigenvalues -- 3.96535 3.98486 3.99804 4.10224 4.15780 Alpha virt. eigenvalues -- 4.20503 4.30137 4.32110 4.32812 4.33972 Alpha virt. eigenvalues -- 4.34892 4.39251 4.40929 4.44177 4.50389 Alpha virt. eigenvalues -- 4.57603 4.63381 4.71399 4.80024 5.06403 Alpha virt. eigenvalues -- 5.32528 5.51826 5.79218 7.06521 7.10932 Alpha virt. eigenvalues -- 7.23458 7.40790 7.58541 23.85321 23.99223 Alpha virt. eigenvalues -- 24.08217 24.10348 24.18787 24.28444 24.47291 Alpha virt. eigenvalues -- 50.23578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.420717 -1.015783 0.700033 0.320741 2.619347 -3.515795 2 C -1.015783 7.021887 -1.170389 -0.134924 -1.070387 1.720396 3 C 0.700033 -1.170389 6.829824 -0.751234 0.569081 -0.442974 4 C 0.320741 -0.134924 -0.751234 10.517320 1.981735 -6.359920 5 C 2.619347 -1.070387 0.569081 1.981735 17.059553 -13.830502 6 C -3.515795 1.720396 -0.442974 -6.359920 -13.830502 26.966975 7 C -0.714978 0.149035 -0.162543 -0.169222 -1.707724 1.639753 8 H -0.008078 0.009734 -0.010499 0.029906 0.022411 -0.185764 9 H -0.007318 -0.026469 0.006043 0.007266 0.107619 -0.182632 10 H 0.007589 -0.001029 -0.000386 0.009738 0.075895 -0.091803 11 O 0.027632 -0.002765 -0.003997 -0.250458 1.070734 -0.587280 12 H -0.020627 -0.049983 -0.028381 0.489665 -0.199213 0.105738 13 H -0.009929 0.062248 -0.094076 0.441516 -0.015390 -0.051457 14 H -0.047447 -0.042164 0.420567 -0.064832 -0.005532 0.060201 15 H 0.043489 -0.091130 0.424416 -0.014764 0.007854 -0.036595 16 H -0.081535 0.479002 -0.086949 -0.027969 0.056917 -0.008421 17 H -0.051996 0.413353 -0.072737 0.045075 -0.036028 0.034566 18 H 0.356389 0.108209 -0.121903 -0.002826 -0.059476 -0.031158 19 H 0.433589 -0.132746 0.101182 -0.038049 -0.059900 0.007736 7 8 9 10 11 12 1 C -0.714978 -0.008078 -0.007318 0.007589 0.027632 -0.020627 2 C 0.149035 0.009734 -0.026469 -0.001029 -0.002765 -0.049983 3 C -0.162543 -0.010499 0.006043 -0.000386 -0.003997 -0.028381 4 C -0.169222 0.029906 0.007266 0.009738 -0.250458 0.489665 5 C -1.707724 0.022411 0.107619 0.075895 1.070734 -0.199213 6 C 1.639753 -0.185764 -0.182632 -0.091803 -0.587280 0.105738 7 C 6.195053 0.466876 0.425367 0.391952 -0.059033 0.003618 8 H 0.466876 0.688667 -0.054642 -0.030340 0.006388 -0.000092 9 H 0.425367 -0.054642 0.678798 -0.029390 0.004735 0.000196 10 H 0.391952 -0.030340 -0.029390 0.502399 0.002392 -0.000033 11 O -0.059033 0.006388 0.004735 0.002392 8.567238 0.003690 12 H 0.003618 -0.000092 0.000196 -0.000033 0.003690 0.651566 13 H 0.003140 0.000151 -0.000036 -0.000076 -0.006004 -0.042608 14 H 0.000601 -0.000097 0.000012 0.000011 0.001032 0.008976 15 H 0.001720 -0.000007 0.000007 0.000001 -0.000830 -0.010143 16 H -0.004513 -0.000002 0.000003 0.000005 -0.000164 0.001338 17 H 0.001780 0.000044 -0.000052 0.000018 0.000188 -0.000211 18 H 0.043620 0.006411 -0.001865 -0.000356 0.000366 -0.000523 19 H -0.008161 -0.002642 0.006207 0.000017 -0.000335 0.000843 13 14 15 16 17 18 1 C -0.009929 -0.047447 0.043489 -0.081535 -0.051996 0.356389 2 C 0.062248 -0.042164 -0.091130 0.479002 0.413353 0.108209 3 C -0.094076 0.420567 0.424416 -0.086949 -0.072737 -0.121903 4 C 0.441516 -0.064832 -0.014764 -0.027969 0.045075 -0.002826 5 C -0.015390 -0.005532 0.007854 0.056917 -0.036028 -0.059476 6 C -0.051457 0.060201 -0.036595 -0.008421 0.034566 -0.031158 7 C 0.003140 0.000601 0.001720 -0.004513 0.001780 0.043620 8 H 0.000151 -0.000097 -0.000007 -0.000002 0.000044 0.006411 9 H -0.000036 0.000012 0.000007 0.000003 -0.000052 -0.001865 10 H -0.000076 0.000011 0.000001 0.000005 0.000018 -0.000356 11 O -0.006004 0.001032 -0.000830 -0.000164 0.000188 0.000366 12 H -0.042608 0.008976 -0.010143 0.001338 -0.000211 -0.000523 13 H 0.623613 -0.007034 -0.002757 0.000378 -0.000515 0.000692 14 H -0.007034 0.639811 -0.047013 0.009156 -0.004480 0.002899 15 H -0.002757 -0.047013 0.678975 -0.004188 -0.006857 -0.000433 16 H 0.000378 0.009156 -0.004188 0.636739 -0.047584 0.009154 17 H -0.000515 -0.004480 -0.006857 -0.047584 0.679344 -0.011034 18 H 0.000692 0.002899 -0.000433 0.009154 -0.011034 0.695241 19 H -0.000142 0.000099 -0.000540 -0.010577 -0.002943 -0.063202 19 1 C 0.433589 2 C -0.132746 3 C 0.101182 4 C -0.038049 5 C -0.059900 6 C 0.007736 7 C -0.008161 8 H -0.002642 9 H 0.006207 10 H 0.000017 11 O -0.000335 12 H 0.000843 13 H -0.000142 14 H 0.000099 15 H -0.000540 16 H -0.010577 17 H -0.002943 18 H -0.063202 19 H 0.704343 Mulliken charges: 1 1 C -0.456041 2 C -0.226095 3 C -0.105078 4 C -0.028765 5 C -0.586995 6 C 0.788934 7 C -0.496342 8 H 0.061577 9 H 0.066150 10 H 0.163396 11 O -0.773530 12 H 0.086186 13 H 0.098287 14 H 0.075231 15 H 0.058794 16 H 0.079208 17 H 0.060068 18 H 0.069794 19 H 0.065220 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.321027 2 C -0.086819 3 C 0.028947 4 C 0.155708 5 C -0.586995 6 C 0.788934 7 C -0.205218 11 O -0.773530 Electronic spatial extent (au): = 1044.6977 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2946 Y= -4.2080 Z= 0.1807 Tot= 7.5738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9001 YY= -71.0232 ZZ= -56.0319 XY= -9.8507 XZ= 0.5762 YZ= 0.7906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2483 YY= -4.3715 ZZ= 10.6198 XY= -9.8507 XZ= 0.5762 YZ= 0.7906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6932 YYY= -10.8882 ZZZ= -0.3265 XYY= -22.8010 XXY= -13.2832 XXZ= -0.1363 XZZ= -2.5172 YZZ= 0.4581 YYZ= 0.5487 XYZ= 1.7161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.4290 YYYY= -668.4380 ZZZZ= -127.4868 XXXY= -17.3507 XXXZ= 2.3647 YYYX= -29.0840 YYYZ= 8.0865 ZZZX= 0.7873 ZZZY= 1.2959 XXYY= -295.5238 XXZZ= -171.3548 YYZZ= -124.4685 XXYZ= 0.5179 YYXZ= 0.2354 ZZXY= -2.2729 N-N= 3.722193522696D+02 E-N=-1.566956271806D+03 KE= 3.466870468234D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001450046 0.002911086 -0.004468233 2 6 -0.007474162 -0.006040196 0.005064254 3 6 0.000111799 -0.002997520 0.009180398 4 6 0.010449937 0.004770419 0.002798214 5 6 0.070250595 0.071505685 -0.058340874 6 6 -0.007304918 -0.003760556 -0.003894335 7 6 0.000787806 0.003686773 -0.005175989 8 1 -0.004326370 0.005915989 0.000583776 9 1 0.005152355 -0.005544963 -0.002109061 10 1 -0.008968084 -0.009958462 0.009983245 11 8 -0.054554448 -0.059698913 0.058396632 12 1 0.005835487 -0.008448858 -0.001477333 13 1 -0.012028582 0.003627620 -0.002068075 14 1 -0.005302463 0.009459404 0.004191347 15 1 -0.000071150 -0.000975045 -0.010551308 16 1 0.005491652 -0.009408677 -0.004348467 17 1 0.004643276 0.008943565 -0.003023190 18 1 -0.007882099 0.001772872 0.003506514 19 1 0.006639415 -0.005760223 0.001752484 ------------------------------------------------------------------- Cartesian Forces: Max 0.071505685 RMS 0.021037096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098485764 RMS 0.011061979 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00526 0.00619 0.00685 0.01127 0.01246 Eigenvalues --- 0.01650 0.02984 0.03103 0.04212 0.04340 Eigenvalues --- 0.04923 0.05281 0.05750 0.06037 0.07161 Eigenvalues --- 0.07288 0.07307 0.07763 0.07891 0.09294 Eigenvalues --- 0.09369 0.09398 0.11703 0.12067 0.16000 Eigenvalues --- 0.16000 0.16000 0.18520 0.19094 0.24279 Eigenvalues --- 0.24940 0.25000 0.28009 0.28274 0.28448 Eigenvalues --- 0.30944 0.31637 0.31744 0.31904 0.31911 Eigenvalues --- 0.31920 0.31931 0.32033 0.32048 0.32088 Eigenvalues --- 0.32100 0.32185 0.32209 0.32220 0.32228 Eigenvalues --- 0.54684 RFO step: Lambda=-3.70358064D-02 EMin= 5.26088494D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.03217636 RMS(Int)= 0.00581093 Iteration 2 RMS(Cart)= 0.00577747 RMS(Int)= 0.00008192 Iteration 3 RMS(Cart)= 0.00002915 RMS(Int)= 0.00008005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90093 -0.00194 0.00000 -0.00676 -0.00679 2.89414 R2 2.85130 0.00372 0.00000 0.01065 0.01064 2.86194 R3 2.10756 -0.00471 0.00000 -0.01201 -0.01201 2.09555 R4 2.10784 -0.00791 0.00000 -0.02019 -0.02019 2.08765 R5 2.89740 -0.00264 0.00000 -0.00813 -0.00815 2.88925 R6 2.10990 -0.01172 0.00000 -0.03001 -0.03001 2.07989 R7 2.11021 -0.01047 0.00000 -0.02681 -0.02681 2.08339 R8 2.89812 0.00068 0.00000 0.00035 0.00036 2.89847 R9 2.10971 -0.01162 0.00000 -0.02974 -0.02974 2.07997 R10 2.11006 -0.01046 0.00000 -0.02677 -0.02677 2.08329 R11 2.83937 0.00169 0.00000 0.00521 0.00524 2.84461 R12 2.10683 -0.00950 0.00000 -0.02420 -0.02420 2.08263 R13 2.10661 -0.01239 0.00000 -0.03156 -0.03156 2.07505 R14 2.53556 0.01923 0.00000 0.03000 0.03002 2.56558 R15 2.83764 -0.09849 0.00000 -0.25010 -0.25010 2.58754 R16 2.84615 -0.00381 0.00000 -0.00981 -0.00981 2.83634 R17 2.10444 -0.00584 0.00000 -0.01484 -0.01484 2.08960 R18 2.10429 -0.00627 0.00000 -0.01591 -0.01591 2.08838 R19 2.10507 -0.01575 0.00000 -0.04003 -0.04003 2.06504 A1 1.96632 0.00070 0.00000 0.00571 0.00564 1.97196 A2 1.91977 -0.00270 0.00000 -0.01657 -0.01679 1.90298 A3 1.90576 -0.00024 0.00000 -0.00278 -0.00289 1.90287 A4 1.87941 0.00365 0.00000 0.03041 0.03050 1.90991 A5 1.91182 0.00096 0.00000 0.00856 0.00858 1.92041 A6 1.87866 -0.00248 0.00000 -0.02660 -0.02690 1.85176 A7 1.92193 0.00183 0.00000 0.00355 0.00346 1.92539 A8 1.91732 -0.00053 0.00000 -0.00639 -0.00638 1.91094 A9 1.92078 -0.00058 0.00000 0.00467 0.00465 1.92543 A10 1.90245 -0.00131 0.00000 -0.00581 -0.00578 1.89667 A11 1.93195 0.00043 0.00000 0.00600 0.00598 1.93792 A12 1.86862 0.00008 0.00000 -0.00241 -0.00240 1.86622 A13 1.90842 0.00274 0.00000 0.00966 0.00965 1.91807 A14 1.90813 -0.00113 0.00000 -0.00632 -0.00631 1.90182 A15 1.93209 -0.00057 0.00000 0.00139 0.00128 1.93337 A16 1.92211 -0.00097 0.00000 -0.00833 -0.00832 1.91380 A17 1.92020 -0.00019 0.00000 0.00766 0.00761 1.92781 A18 1.87268 0.00003 0.00000 -0.00456 -0.00454 1.86814 A19 1.95192 0.00341 0.00000 0.01375 0.01374 1.96566 A20 1.92927 -0.00267 0.00000 -0.01246 -0.01254 1.91673 A21 1.92483 0.00129 0.00000 0.00932 0.00927 1.93410 A22 1.87953 0.00117 0.00000 0.01262 0.01265 1.89218 A23 1.89532 -0.00209 0.00000 -0.00718 -0.00728 1.88804 A24 1.88085 -0.00129 0.00000 -0.01711 -0.01708 1.86377 A25 2.15394 -0.00700 0.00000 -0.01975 -0.01971 2.13423 A26 2.06458 -0.01897 0.00000 -0.06150 -0.06153 2.00305 A27 2.06466 0.02597 0.00000 0.08126 0.08124 2.14590 A28 2.13747 0.00023 0.00000 0.00340 0.00341 2.14087 A29 2.04118 -0.00630 0.00000 -0.02136 -0.02137 2.01981 A30 2.10266 0.00606 0.00000 0.01808 0.01808 2.12074 A31 1.92463 0.00460 0.00000 0.02065 0.02065 1.94528 A32 1.92500 0.00518 0.00000 0.02401 0.02403 1.94904 A33 1.95044 -0.00922 0.00000 -0.04205 -0.04183 1.90861 A34 1.89494 -0.00545 0.00000 -0.02642 -0.02661 1.86834 A35 1.88455 0.00233 0.00000 0.01076 0.01094 1.89549 A36 1.88266 0.00246 0.00000 0.01262 0.01286 1.89552 D1 -0.78551 0.00075 0.00000 0.00827 0.00829 -0.77721 D2 1.30999 -0.00005 0.00000 -0.00073 -0.00070 1.30929 D3 -2.91998 -0.00062 0.00000 -0.00472 -0.00470 -2.92468 D4 1.31142 0.00397 0.00000 0.03920 0.03907 1.35049 D5 -2.87627 0.00317 0.00000 0.03020 0.03007 -2.84620 D6 -0.82306 0.00260 0.00000 0.02621 0.02607 -0.79698 D7 -2.91384 -0.00077 0.00000 -0.00451 -0.00442 -2.91826 D8 -0.81835 -0.00157 0.00000 -0.01350 -0.01342 -0.83176 D9 1.23486 -0.00214 0.00000 -0.01749 -0.01741 1.21745 D10 0.25276 -0.00010 0.00000 0.00056 0.00062 0.25338 D11 -2.95446 0.00006 0.00000 0.00338 0.00343 -2.95103 D12 -1.86726 0.00035 0.00000 -0.00309 -0.00316 -1.87042 D13 1.20871 0.00051 0.00000 -0.00027 -0.00035 1.20836 D14 2.37766 0.00075 0.00000 0.00696 0.00696 2.38462 D15 -0.82956 0.00090 0.00000 0.00978 0.00977 -0.81978 D16 1.09878 -0.00047 0.00000 -0.01481 -0.01485 1.08394 D17 -1.00678 -0.00028 0.00000 -0.00666 -0.00667 -1.01345 D18 -3.06614 0.00072 0.00000 0.00198 0.00197 -3.06417 D19 -1.00568 -0.00012 0.00000 -0.00548 -0.00550 -1.01118 D20 -3.11125 0.00007 0.00000 0.00267 0.00268 -3.10857 D21 1.11258 0.00107 0.00000 0.01131 0.01131 1.12390 D22 -3.05653 0.00032 0.00000 -0.00254 -0.00255 -3.05909 D23 1.12108 0.00051 0.00000 0.00562 0.00563 1.12671 D24 -0.93827 0.00151 0.00000 0.01425 0.01426 -0.92401 D25 -0.85060 0.00030 0.00000 0.00890 0.00899 -0.84161 D26 1.24344 0.00223 0.00000 0.02555 0.02555 1.26900 D27 -2.96162 -0.00023 0.00000 0.00237 0.00237 -2.95925 D28 1.24641 0.00002 0.00000 0.00203 0.00208 1.24849 D29 -2.94273 0.00195 0.00000 0.01867 0.01865 -2.92408 D30 -0.86461 -0.00051 0.00000 -0.00451 -0.00454 -0.86914 D31 -2.97604 -0.00064 0.00000 -0.00396 -0.00393 -2.97998 D32 -0.88200 0.00129 0.00000 0.01268 0.01263 -0.86937 D33 1.19613 -0.00117 0.00000 -0.01049 -0.01056 1.18557 D34 0.32613 -0.00100 0.00000 -0.00592 -0.00588 0.32025 D35 -2.81346 -0.00113 0.00000 -0.00918 -0.00904 -2.82249 D36 -1.79683 -0.00058 0.00000 -0.00739 -0.00751 -1.80434 D37 1.34677 -0.00071 0.00000 -0.01065 -0.01067 1.33610 D38 2.45418 0.00140 0.00000 0.00978 0.00973 2.46391 D39 -0.68541 0.00127 0.00000 0.00652 0.00657 -0.67884 D40 -0.01790 -0.00013 0.00000 -0.00140 -0.00146 -0.01936 D41 -3.09162 0.00017 0.00000 -0.00286 -0.00296 -3.09457 D42 3.12168 -0.00004 0.00000 0.00170 0.00180 3.12348 D43 0.04797 0.00025 0.00000 0.00024 0.00030 0.04827 D44 -1.01762 0.00024 0.00000 0.00111 0.00096 -1.01666 D45 1.07517 -0.00028 0.00000 -0.00320 -0.00303 1.07214 D46 -3.11389 0.00026 0.00000 0.00127 0.00125 -3.11264 D47 2.05973 0.00018 0.00000 0.00333 0.00318 2.06291 D48 -2.13067 -0.00034 0.00000 -0.00098 -0.00081 -2.13148 D49 -0.03654 0.00019 0.00000 0.00349 0.00347 -0.03308 Item Value Threshold Converged? Maximum Force 0.098486 0.000450 NO RMS Force 0.011062 0.000300 NO Maximum Displacement 0.264996 0.001800 NO RMS Displacement 0.033727 0.001200 NO Predicted change in Energy=-2.015676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010399 0.006624 -0.007776 2 6 0 0.007953 0.001875 1.523729 3 6 0 1.440851 0.013363 2.056911 4 6 0 2.153678 1.295996 1.610491 5 6 0 1.979586 1.573866 0.141336 6 6 0 0.996248 0.995285 -0.594525 7 6 0 0.874802 1.238367 -2.070649 8 1 0 0.992374 0.301359 -2.645905 9 1 0 -0.112238 1.659214 -2.335102 10 1 0 1.649538 1.941150 -2.386916 11 8 0 2.886719 2.452577 -0.387687 12 1 0 1.762713 2.157101 2.176379 13 1 0 3.229436 1.238789 1.823162 14 1 0 1.976190 -0.863942 1.662925 15 1 0 1.449692 -0.069675 3.156174 16 1 0 -0.512557 0.898639 1.892872 17 1 0 -0.548403 -0.871117 1.902970 18 1 0 0.249427 -1.013066 -0.372183 19 1 0 -1.009546 0.229709 -0.368865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531514 0.000000 3 C 2.511807 1.528926 0.000000 4 C 2.979079 2.507272 1.533806 0.000000 5 C 2.521146 2.875674 2.528801 1.505302 0.000000 6 C 1.514471 2.539801 2.862159 2.508419 1.357645 7 C 2.553395 3.898703 4.342557 3.897388 2.495192 8 H 2.830347 4.294720 4.732922 4.522701 3.219094 9 H 2.857016 4.201404 4.940718 4.564428 3.242801 10 H 3.476993 4.663554 4.848455 4.080397 2.576022 11 O 3.794765 4.236360 3.743843 2.422342 1.369266 12 H 3.530679 2.854844 2.171055 1.102082 2.128051 13 H 3.902918 3.463751 2.180675 1.098070 2.122014 14 H 2.722768 2.154756 1.100672 2.167853 2.873700 15 H 3.476775 2.179130 1.102429 2.179402 3.474372 16 H 2.163710 1.100628 2.150913 2.710432 3.120030 17 H 2.175693 1.102484 2.182461 3.476084 3.933449 18 H 1.108915 2.164001 2.893709 3.590116 3.154261 19 H 1.104735 2.160815 3.454800 3.880825 3.316922 6 7 8 9 10 6 C 0.000000 7 C 1.500926 0.000000 8 H 2.165573 1.105769 0.000000 9 H 2.167753 1.105122 1.777789 0.000000 10 H 2.129347 1.092770 1.785456 1.784945 0.000000 11 O 2.395906 2.890412 3.649086 3.662731 2.406054 12 H 3.100838 4.435054 5.224138 4.910886 4.569804 13 H 3.300247 4.550392 5.084858 5.351140 4.551280 14 H 3.084330 4.424063 4.570759 5.168372 4.937252 15 H 3.925237 5.418592 5.831888 5.965131 5.899933 16 H 2.910838 4.213037 4.818927 4.314453 4.906942 17 H 3.479494 4.718588 4.943779 4.955206 5.580584 18 H 2.154216 2.888741 2.729375 3.335405 3.840163 19 H 2.158759 2.732073 3.032775 2.591281 3.751306 11 12 13 14 15 11 O 0.000000 12 H 2.815161 0.000000 13 H 2.545307 1.766165 0.000000 14 H 4.004170 3.071793 2.453117 0.000000 15 H 4.581021 2.452858 2.580018 1.771398 0.000000 16 H 4.378442 2.615522 3.758068 3.058338 2.526654 17 H 5.300388 3.819177 4.327833 2.535990 2.491026 18 H 4.355024 4.339950 4.332533 2.673128 3.844467 19 H 4.485798 4.228301 4.877724 3.773442 4.308524 16 17 18 19 16 H 0.000000 17 H 1.770147 0.000000 18 H 3.060345 2.415162 0.000000 19 H 2.410378 2.566263 1.769043 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.376011 -1.529717 0.038429 2 6 0 -1.731836 -0.917703 -0.325872 3 6 0 -1.914379 0.426330 0.379725 4 6 0 -0.834663 1.411220 -0.085855 5 6 0 0.546964 0.814690 -0.051316 6 6 0 0.757069 -0.525830 -0.005910 7 6 0 2.140522 -1.100281 0.088122 8 1 0 2.274662 -1.681678 1.019095 9 1 0 2.357280 -1.782398 -0.753915 10 1 0 2.871519 -0.288098 0.075936 11 8 0 1.566808 1.728162 -0.070751 12 1 0 -1.046858 1.738554 -1.116588 13 1 0 -0.833842 2.313710 0.539661 14 1 0 -1.832371 0.273771 1.466684 15 1 0 -2.919225 0.836345 0.186015 16 1 0 -1.780702 -0.754325 -1.413209 17 1 0 -2.547439 -1.613557 -0.068867 18 1 0 -0.439213 -1.970020 1.054220 19 1 0 -0.164266 -2.369854 -0.646971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8557836 2.0157318 1.2534772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.4151160751 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 7.22D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999652 -0.000773 -0.000358 -0.026354 Ang= -3.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -348.712120223 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004179279 0.004634279 -0.001282785 2 6 -0.002147327 -0.002715108 0.001090967 3 6 -0.000099050 0.000700081 0.004736837 4 6 -0.001833465 -0.004897671 0.006270558 5 6 0.050995323 0.050380315 -0.035701979 6 6 -0.012930860 -0.009474072 0.000650753 7 6 0.001055047 0.000903093 0.002656170 8 1 -0.001309292 0.001312595 -0.001039003 9 1 0.000896515 -0.001393005 -0.001532663 10 1 -0.000724491 -0.000913688 0.000590015 11 8 -0.035521259 -0.035415090 0.026490327 12 1 0.001827839 -0.001473814 0.000153398 13 1 -0.002512010 0.001193611 -0.001128849 14 1 -0.000694035 0.001531455 0.000912748 15 1 -0.000173806 -0.000946519 -0.002021304 16 1 0.000788746 -0.001581310 -0.000884513 17 1 0.001194975 0.001826858 -0.000381494 18 1 -0.003657707 -0.001473776 0.000630484 19 1 0.000665577 -0.002198234 -0.000209666 ------------------------------------------------------------------- Cartesian Forces: Max 0.050995323 RMS 0.013314954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056494514 RMS 0.006015013 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.64D-02 DEPred=-2.02D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3136D-01 Trust test= 1.31D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.00611 0.00685 0.01130 0.01256 Eigenvalues --- 0.01718 0.02950 0.03067 0.04117 0.04257 Eigenvalues --- 0.04926 0.05276 0.05743 0.06015 0.07127 Eigenvalues --- 0.07315 0.07318 0.07863 0.07934 0.09379 Eigenvalues --- 0.09422 0.09493 0.11791 0.12130 0.15294 Eigenvalues --- 0.16000 0.16220 0.16766 0.18572 0.19646 Eigenvalues --- 0.24642 0.25286 0.26109 0.28052 0.28318 Eigenvalues --- 0.28466 0.31000 0.31729 0.31754 0.31906 Eigenvalues --- 0.31915 0.31926 0.31992 0.32041 0.32063 Eigenvalues --- 0.32093 0.32137 0.32216 0.32226 0.35648 Eigenvalues --- 0.54257 RFO step: Lambda=-4.84380288D-03 EMin= 5.24370439D-03 Quartic linear search produced a step of 0.59196. Iteration 1 RMS(Cart)= 0.01844315 RMS(Int)= 0.00310891 Iteration 2 RMS(Cart)= 0.00305852 RMS(Int)= 0.00010324 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00010315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89414 0.00042 -0.00402 0.00646 0.00227 2.89642 R2 2.86194 -0.00002 0.00630 -0.00747 -0.00114 2.86080 R3 2.09555 0.00036 -0.00711 0.01101 0.00390 2.09945 R4 2.08765 -0.00099 -0.01195 0.01071 -0.00124 2.08640 R5 2.88925 -0.00037 -0.00482 0.00150 -0.00344 2.88581 R6 2.07989 -0.00196 -0.01777 0.01353 -0.00423 2.07565 R7 2.08339 -0.00218 -0.01587 0.00997 -0.00590 2.07749 R8 2.89847 0.00070 0.00021 0.00303 0.00318 2.90165 R9 2.07997 -0.00188 -0.01760 0.01369 -0.00392 2.07605 R10 2.08329 -0.00195 -0.01585 0.01110 -0.00475 2.07854 R11 2.84461 0.00868 0.00310 0.03984 0.04309 2.88770 R12 2.08263 -0.00172 -0.01433 0.01022 -0.00410 2.07853 R13 2.07505 -0.00274 -0.01868 0.01091 -0.00777 2.06728 R14 2.56558 0.01301 0.01777 0.01800 0.03594 2.60152 R15 2.58754 -0.05649 -0.14805 -0.08261 -0.23066 2.35688 R16 2.83634 -0.00067 -0.00581 0.00427 -0.00154 2.83480 R17 2.08960 -0.00071 -0.00878 0.00794 -0.00084 2.08876 R18 2.08838 -0.00096 -0.00942 0.00754 -0.00187 2.08650 R19 2.06504 -0.00127 -0.02370 0.02459 0.00089 2.06592 A1 1.97196 0.00145 0.00334 0.00204 0.00508 1.97704 A2 1.90298 -0.00151 -0.00994 0.00448 -0.00552 1.89745 A3 1.90287 -0.00041 -0.00171 0.00041 -0.00130 1.90157 A4 1.90991 0.00177 0.01805 -0.01506 0.00317 1.91308 A5 1.92041 -0.00023 0.00508 -0.00780 -0.00267 1.91774 A6 1.85176 -0.00126 -0.01592 0.01707 0.00094 1.85270 A7 1.92539 0.00099 0.00205 -0.00861 -0.00688 1.91851 A8 1.91094 -0.00059 -0.00378 0.00975 0.00596 1.91690 A9 1.92543 0.00007 0.00275 -0.00544 -0.00259 1.92284 A10 1.89667 -0.00026 -0.00342 0.00793 0.00466 1.90133 A11 1.93792 -0.00038 0.00354 -0.00884 -0.00534 1.93259 A12 1.86622 0.00012 -0.00142 0.00622 0.00478 1.87100 A13 1.91807 0.00029 0.00571 -0.01805 -0.01247 1.90560 A14 1.90182 -0.00002 -0.00373 0.00787 0.00425 1.90606 A15 1.93337 -0.00030 0.00076 -0.00328 -0.00262 1.93074 A16 1.91380 -0.00044 -0.00492 0.01053 0.00555 1.91935 A17 1.92781 0.00069 0.00450 -0.00206 0.00248 1.93029 A18 1.86814 -0.00025 -0.00268 0.00607 0.00336 1.87150 A19 1.96566 0.00449 0.00813 0.01816 0.02628 1.99194 A20 1.91673 -0.00156 -0.00742 0.00372 -0.00366 1.91307 A21 1.93410 -0.00013 0.00549 -0.00643 -0.00087 1.93323 A22 1.89218 -0.00058 0.00749 -0.02011 -0.01261 1.87958 A23 1.88804 -0.00241 -0.00431 -0.01377 -0.01822 1.86982 A24 1.86377 -0.00005 -0.01011 0.01800 0.00778 1.87155 A25 2.13423 -0.00894 -0.01167 -0.03735 -0.04874 2.08550 A26 2.00305 -0.00211 -0.03642 0.03830 0.00174 2.00479 A27 2.14590 0.01105 0.04809 -0.00095 0.04700 2.19290 A28 2.14087 0.00251 0.00202 0.01344 0.01557 2.15644 A29 2.01981 -0.00005 -0.01265 0.01715 0.00439 2.02420 A30 2.12074 -0.00246 0.01070 -0.03153 -0.02092 2.09982 A31 1.94528 0.00202 0.01222 -0.00255 0.00962 1.95491 A32 1.94904 0.00203 0.01423 -0.00623 0.00798 1.95702 A33 1.90861 -0.00093 -0.02476 0.03570 0.01101 1.91962 A34 1.86834 -0.00251 -0.01575 0.00218 -0.01369 1.85464 A35 1.89549 -0.00045 0.00648 -0.01493 -0.00841 1.88709 A36 1.89552 -0.00029 0.00761 -0.01583 -0.00812 1.88740 D1 -0.77721 -0.00034 0.00491 -0.02904 -0.02417 -0.80138 D2 1.30929 -0.00041 -0.00042 -0.01847 -0.01897 1.29032 D3 -2.92468 -0.00058 -0.00278 -0.00825 -0.01108 -2.93576 D4 1.35049 0.00181 0.02313 -0.04370 -0.02068 1.32981 D5 -2.84620 0.00174 0.01780 -0.03314 -0.01548 -2.86168 D6 -0.79698 0.00157 0.01543 -0.02292 -0.00759 -0.80458 D7 -2.91826 -0.00074 -0.00262 -0.02072 -0.02327 -2.94153 D8 -0.83176 -0.00081 -0.00794 -0.01016 -0.01807 -0.84983 D9 1.21745 -0.00098 -0.01031 0.00006 -0.01018 1.20727 D10 0.25338 0.00021 0.00037 0.01393 0.01443 0.26781 D11 -2.95103 0.00014 0.00203 -0.00399 -0.00198 -2.95301 D12 -1.87042 -0.00010 -0.00187 0.01761 0.01578 -1.85464 D13 1.20836 -0.00017 -0.00021 -0.00031 -0.00064 1.20772 D14 2.38462 0.00053 0.00412 0.01018 0.01434 2.39897 D15 -0.81978 0.00045 0.00578 -0.00773 -0.00207 -0.82185 D16 1.08394 -0.00070 -0.00879 0.02363 0.01460 1.09854 D17 -1.01345 -0.00033 -0.00395 0.01685 0.01278 -1.00067 D18 -3.06417 0.00017 0.00117 0.00660 0.00765 -3.05652 D19 -1.01118 -0.00042 -0.00326 0.01195 0.00857 -1.00261 D20 -3.10857 -0.00005 0.00158 0.00516 0.00676 -3.10181 D21 1.12390 0.00045 0.00670 -0.00509 0.00162 1.12552 D22 -3.05909 -0.00019 -0.00151 0.00468 0.00303 -3.05605 D23 1.12671 0.00018 0.00333 -0.00211 0.00122 1.12793 D24 -0.92401 0.00068 0.00844 -0.01236 -0.00392 -0.92793 D25 -0.84161 -0.00018 0.00532 -0.02166 -0.01634 -0.85795 D26 1.26900 0.00099 0.01513 -0.03250 -0.01736 1.25164 D27 -2.95925 -0.00011 0.00140 -0.01197 -0.01059 -2.96984 D28 1.24849 -0.00030 0.00123 -0.01660 -0.01542 1.23307 D29 -2.92408 0.00087 0.01104 -0.02745 -0.01644 -2.94052 D30 -0.86914 -0.00023 -0.00269 -0.00691 -0.00967 -0.87881 D31 -2.97998 -0.00046 -0.00233 -0.00400 -0.00637 -2.98635 D32 -0.86937 0.00071 0.00747 -0.01485 -0.00739 -0.87676 D33 1.18557 -0.00040 -0.00625 0.00569 -0.00062 1.18495 D34 0.32025 -0.00031 -0.00348 0.00880 0.00538 0.32564 D35 -2.82249 -0.00041 -0.00535 0.00842 0.00325 -2.81924 D36 -1.80434 -0.00084 -0.00444 0.00631 0.00186 -1.80248 D37 1.33610 -0.00094 -0.00632 0.00593 -0.00027 1.33583 D38 2.46391 0.00078 0.00576 0.00287 0.00846 2.47237 D39 -0.67884 0.00068 0.00389 0.00249 0.00632 -0.67251 D40 -0.01936 0.00012 -0.00086 -0.00241 -0.00324 -0.02259 D41 -3.09457 0.00010 -0.00175 0.01469 0.01289 -3.08168 D42 3.12348 0.00024 0.00107 -0.00203 -0.00081 3.12267 D43 0.04827 0.00021 0.00018 0.01508 0.01532 0.06358 D44 -1.01666 0.00013 0.00057 0.00393 0.00434 -1.01232 D45 1.07214 -0.00031 -0.00179 0.00074 -0.00107 1.07107 D46 -3.11264 0.00001 0.00074 0.00069 0.00131 -3.11133 D47 2.06291 0.00025 0.00188 -0.01203 -0.01011 2.05280 D48 -2.13148 -0.00019 -0.00048 -0.01522 -0.01552 -2.14700 D49 -0.03308 0.00014 0.00205 -0.01527 -0.01314 -0.04621 Item Value Threshold Converged? Maximum Force 0.056495 0.000450 NO RMS Force 0.006015 0.000300 NO Maximum Displacement 0.104107 0.001800 NO RMS Displacement 0.020394 0.001200 NO Predicted change in Energy=-9.918125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017071 0.012659 -0.003274 2 6 0 0.010664 0.013767 1.529429 3 6 0 1.444163 0.005347 2.055794 4 6 0 2.153071 1.292206 1.609513 5 6 0 2.002395 1.604480 0.121265 6 6 0 0.993169 1.005212 -0.598143 7 6 0 0.874952 1.238370 -2.075302 8 1 0 0.997085 0.304088 -2.653183 9 1 0 -0.111900 1.647633 -2.354102 10 1 0 1.641707 1.944618 -2.404657 11 8 0 2.838343 2.411158 -0.332596 12 1 0 1.753389 2.148221 2.172804 13 1 0 3.225116 1.237567 1.820404 14 1 0 1.971114 -0.871521 1.655361 15 1 0 1.453767 -0.081416 3.152240 16 1 0 -0.499602 0.913386 1.899256 17 1 0 -0.547536 -0.854908 1.906809 18 1 0 0.263420 -1.010941 -0.357998 19 1 0 -1.003527 0.226187 -0.366280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532717 0.000000 3 C 2.505275 1.527105 0.000000 4 C 2.966617 2.496143 1.535488 0.000000 5 C 2.547727 2.912094 2.571236 1.528104 0.000000 6 C 1.513868 2.544572 2.871673 2.510276 1.376665 7 C 2.555704 3.903938 4.348597 3.900557 2.496010 8 H 2.840313 4.307152 4.739577 4.525844 3.224783 9 H 2.866385 4.215015 4.956371 4.578937 3.255694 10 H 3.484041 4.676058 4.867793 4.098865 2.574115 11 O 3.717637 4.148541 3.665525 2.343808 1.247208 12 H 3.508666 2.829650 2.168231 1.099912 2.136931 13 H 3.888156 3.451819 2.178433 1.093956 2.125264 14 H 2.711296 2.154752 1.098599 2.171848 2.912904 15 H 3.468460 2.173734 1.099916 2.180796 3.511417 16 H 2.167460 1.098388 2.151107 2.695205 3.146244 17 H 2.172527 1.099363 2.174649 3.462912 3.967229 18 H 1.110979 2.162474 2.872870 3.570205 3.177129 19 H 1.104077 2.160421 3.450564 3.873534 3.342597 6 7 8 9 10 6 C 0.000000 7 C 1.500112 0.000000 8 H 2.171354 1.105326 0.000000 9 H 2.171928 1.104130 1.767600 0.000000 10 H 2.136954 1.093240 1.780067 1.779295 0.000000 11 O 2.334923 2.875302 3.635258 3.656964 2.437834 12 H 3.092338 4.432368 5.221396 4.921663 4.583347 13 H 3.299235 4.549703 5.084141 5.360068 4.567083 14 H 3.091405 4.423918 4.571033 5.173091 4.952059 15 H 3.931703 5.422550 5.836104 5.980027 5.917705 16 H 2.910980 4.218072 4.830737 4.333646 4.916534 17 H 3.479743 4.718315 4.952036 4.960631 5.587385 18 H 2.157562 2.895255 2.745076 3.345640 3.850170 19 H 2.155791 2.733853 3.039480 2.601335 3.755695 11 12 13 14 15 11 O 0.000000 12 H 2.742861 0.000000 13 H 2.482402 1.766199 0.000000 14 H 3.934468 3.071481 2.459271 0.000000 15 H 4.502672 2.453641 2.578988 1.769904 0.000000 16 H 4.285599 2.583721 3.739630 3.057746 2.524925 17 H 5.210211 3.792597 4.314953 2.531224 2.480846 18 H 4.282713 4.313383 4.309625 2.643723 3.821349 19 H 4.419864 4.212095 4.866816 3.760383 4.302661 16 17 18 19 16 H 0.000000 17 H 1.768960 0.000000 18 H 3.062749 2.410674 0.000000 19 H 2.420504 2.558052 1.770793 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.318182 -1.530933 0.037419 2 6 0 -1.693412 -0.965874 -0.334968 3 6 0 -1.925015 0.358810 0.388649 4 6 0 -0.878705 1.379848 -0.080861 5 6 0 0.557890 0.859703 -0.053549 6 6 0 0.786679 -0.497181 -0.011978 7 6 0 2.186545 -1.026063 0.092863 8 1 0 2.344107 -1.599117 1.024812 9 1 0 2.435789 -1.710528 -0.736890 10 1 0 2.900759 -0.198511 0.077667 11 8 0 1.436546 1.744576 -0.075711 12 1 0 -1.102362 1.689974 -1.112173 13 1 0 -0.907750 2.279066 0.541476 14 1 0 -1.834277 0.199659 1.471865 15 1 0 -2.942147 0.731624 0.198211 16 1 0 -1.744574 -0.793831 -1.418592 17 1 0 -2.481535 -1.689793 -0.083167 18 1 0 -0.376093 -1.966347 1.057877 19 1 0 -0.079083 -2.368658 -0.640840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8808802 2.0399620 1.2688658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 377.8299805396 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 7.92D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999834 -0.000195 -0.000105 -0.018202 Ang= -2.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -348.717242589 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005898972 0.006144237 -0.001786013 2 6 -0.000432314 -0.004482851 -0.001562667 3 6 -0.000672448 0.005270627 0.002535378 4 6 -0.004334307 -0.007556296 0.006260551 5 6 -0.014608509 -0.014997408 0.005971212 6 6 -0.010039265 -0.006904539 0.000972438 7 6 -0.000072266 0.000278346 0.002655328 8 1 -0.000542914 -0.000111043 -0.001633429 9 1 -0.000495790 -0.000319071 -0.001749003 10 1 -0.000482405 -0.000732316 0.000702174 11 8 0.028191638 0.027442435 -0.013774546 12 1 0.001798368 -0.000384917 0.001168729 13 1 0.000380847 0.001282081 0.000120673 14 1 -0.000244196 0.000627959 0.000357789 15 1 0.000407017 -0.001169861 -0.000217932 16 1 0.000359343 -0.000503457 -0.000646911 17 1 -0.000484115 0.000358971 0.000247093 18 1 -0.004261991 -0.001827191 0.000815345 19 1 -0.000365666 -0.002415705 -0.000436211 ------------------------------------------------------------------- Cartesian Forces: Max 0.028191638 RMS 0.006834167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041657560 RMS 0.004532442 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.12D-03 DEPred=-9.92D-03 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 8.4853D-01 7.9759D-01 Trust test= 5.16D-01 RLast= 2.66D-01 DXMaxT set to 7.98D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.00619 0.00685 0.01126 0.01246 Eigenvalues --- 0.01745 0.02925 0.03136 0.04057 0.04320 Eigenvalues --- 0.04933 0.05269 0.05722 0.06043 0.07039 Eigenvalues --- 0.07191 0.07246 0.07743 0.07856 0.09425 Eigenvalues --- 0.09455 0.09715 0.11879 0.12105 0.15807 Eigenvalues --- 0.16000 0.16209 0.18514 0.18681 0.22046 Eigenvalues --- 0.24888 0.25956 0.27836 0.28037 0.28435 Eigenvalues --- 0.29831 0.31067 0.31747 0.31906 0.31915 Eigenvalues --- 0.31926 0.31991 0.32040 0.32058 0.32093 Eigenvalues --- 0.32137 0.32215 0.32226 0.34474 0.45695 Eigenvalues --- 0.58707 RFO step: Lambda=-2.46677425D-03 EMin= 5.28156724D-03 Quartic linear search produced a step of -0.26611. Iteration 1 RMS(Cart)= 0.01948645 RMS(Int)= 0.00020471 Iteration 2 RMS(Cart)= 0.00024405 RMS(Int)= 0.00008171 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89642 -0.00067 -0.00060 -0.00338 -0.00399 2.89243 R2 2.86080 -0.00138 0.00030 -0.00277 -0.00251 2.85829 R3 2.09945 0.00048 -0.00104 0.00142 0.00038 2.09982 R4 2.08640 0.00001 0.00033 -0.00184 -0.00151 2.08489 R5 2.88581 0.00043 0.00092 -0.00167 -0.00080 2.88501 R6 2.07565 -0.00080 0.00113 -0.00535 -0.00422 2.07143 R7 2.07749 0.00005 0.00157 -0.00371 -0.00214 2.07535 R8 2.90165 -0.00092 -0.00085 -0.00145 -0.00222 2.89943 R9 2.07605 -0.00075 0.00104 -0.00511 -0.00407 2.07198 R10 2.07854 -0.00012 0.00126 -0.00373 -0.00247 2.07607 R11 2.88770 0.00942 -0.01147 0.03665 0.02521 2.91291 R12 2.07853 -0.00035 0.00109 -0.00386 -0.00277 2.07577 R13 2.06728 0.00033 0.00207 -0.00399 -0.00193 2.06535 R14 2.60152 0.01192 -0.00956 0.02753 0.01796 2.61948 R15 2.35688 0.04166 0.06138 0.00345 0.06483 2.42171 R16 2.83480 0.00001 0.00041 -0.00118 -0.00077 2.83403 R17 2.08876 0.00089 0.00022 0.00065 0.00087 2.08963 R18 2.08650 0.00077 0.00050 -0.00003 0.00047 2.08698 R19 2.06592 -0.00102 -0.00024 -0.00496 -0.00520 2.06073 A1 1.97704 0.00104 -0.00135 0.00562 0.00411 1.98116 A2 1.89745 -0.00158 0.00147 -0.01257 -0.01119 1.88626 A3 1.90157 -0.00052 0.00034 -0.00388 -0.00369 1.89788 A4 1.91308 0.00206 -0.00084 0.02983 0.02900 1.94208 A5 1.91774 0.00034 0.00071 0.00829 0.00910 1.92684 A6 1.85270 -0.00154 -0.00025 -0.03004 -0.03050 1.82220 A7 1.91851 0.00115 0.00183 -0.00680 -0.00494 1.91357 A8 1.91690 -0.00057 -0.00159 -0.00571 -0.00738 1.90951 A9 1.92284 -0.00029 0.00069 0.00680 0.00749 1.93034 A10 1.90133 -0.00079 -0.00124 -0.00459 -0.00596 1.89537 A11 1.93259 0.00037 0.00142 0.00785 0.00930 1.94188 A12 1.87100 0.00008 -0.00127 0.00246 0.00123 1.87223 A13 1.90560 0.00143 0.00332 -0.00056 0.00269 1.90829 A14 1.90606 -0.00077 -0.00113 -0.00867 -0.00982 1.89624 A15 1.93074 0.00001 0.00070 0.00754 0.00813 1.93887 A16 1.91935 -0.00056 -0.00148 -0.00766 -0.00916 1.91019 A17 1.93029 -0.00004 -0.00066 0.01250 0.01178 1.94208 A18 1.87150 -0.00012 -0.00089 -0.00354 -0.00436 1.86714 A19 1.99194 0.00252 -0.00699 0.02223 0.01517 2.00711 A20 1.91307 -0.00103 0.00097 -0.00565 -0.00471 1.90836 A21 1.93323 0.00030 0.00023 0.00537 0.00550 1.93873 A22 1.87958 -0.00004 0.00335 0.00119 0.00454 1.88411 A23 1.86982 -0.00130 0.00485 -0.01093 -0.00615 1.86367 A24 1.87155 -0.00063 -0.00207 -0.01455 -0.01659 1.85497 A25 2.08550 -0.00733 0.01297 -0.03797 -0.02507 2.06042 A26 2.00479 0.00201 -0.00046 0.00036 -0.00018 2.00461 A27 2.19290 0.00532 -0.01251 0.03755 0.02495 2.21785 A28 2.15644 0.00261 -0.00414 0.01162 0.00732 2.16376 A29 2.02420 -0.00221 -0.00117 -0.00693 -0.00812 2.01608 A30 2.09982 -0.00040 0.00557 -0.00671 -0.00121 2.09861 A31 1.95491 0.00170 -0.00256 0.01343 0.01087 1.96577 A32 1.95702 0.00203 -0.00212 0.01538 0.01325 1.97026 A33 1.91962 -0.00128 -0.00293 -0.00618 -0.00907 1.91055 A34 1.85464 -0.00191 0.00364 -0.01776 -0.01416 1.84048 A35 1.88709 -0.00038 0.00224 -0.00415 -0.00187 1.88522 A36 1.88740 -0.00028 0.00216 -0.00197 0.00022 1.88762 D1 -0.80138 0.00045 0.00643 -0.02778 -0.02129 -0.82267 D2 1.29032 -0.00016 0.00505 -0.04125 -0.03615 1.25417 D3 -2.93576 -0.00058 0.00295 -0.03760 -0.03464 -2.97040 D4 1.32981 0.00264 0.00550 0.00506 0.01052 1.34032 D5 -2.86168 0.00202 0.00412 -0.00841 -0.00435 -2.86603 D6 -0.80458 0.00160 0.00202 -0.00477 -0.00284 -0.80742 D7 -2.94153 -0.00032 0.00619 -0.03943 -0.03311 -2.97464 D8 -0.84983 -0.00094 0.00481 -0.05290 -0.04797 -0.89780 D9 1.20727 -0.00136 0.00271 -0.04926 -0.04647 1.16081 D10 0.26781 0.00031 -0.00384 0.04263 0.03899 0.30680 D11 -2.95301 0.00018 0.00053 0.01289 0.01364 -2.93937 D12 -1.85464 0.00015 -0.00420 0.03334 0.02913 -1.82552 D13 1.20772 0.00001 0.00017 0.00360 0.00378 1.21150 D14 2.39897 0.00062 -0.00382 0.04762 0.04386 2.44282 D15 -0.82185 0.00049 0.00055 0.01788 0.01851 -0.80334 D16 1.09854 -0.00066 -0.00389 -0.00099 -0.00489 1.09364 D17 -1.00067 -0.00038 -0.00340 0.01396 0.01053 -0.99014 D18 -3.05652 0.00024 -0.00203 0.01910 0.01707 -3.03945 D19 -1.00261 -0.00017 -0.00228 0.01302 0.01072 -0.99189 D20 -3.10181 0.00011 -0.00180 0.02797 0.02614 -3.07567 D21 1.12552 0.00073 -0.00043 0.03311 0.03268 1.15820 D22 -3.05605 -0.00001 -0.00081 0.00821 0.00741 -3.04864 D23 1.12793 0.00027 -0.00032 0.02316 0.02283 1.15076 D24 -0.92793 0.00089 0.00104 0.02830 0.02938 -0.89855 D25 -0.85795 0.00047 0.00435 0.00393 0.00828 -0.84967 D26 1.25164 0.00138 0.00462 0.01650 0.02113 1.27276 D27 -2.96984 0.00015 0.00282 -0.00164 0.00118 -2.96866 D28 1.23307 0.00007 0.00410 -0.01171 -0.00760 1.22547 D29 -2.94052 0.00098 0.00438 0.00085 0.00525 -2.93528 D30 -0.87881 -0.00025 0.00257 -0.01729 -0.01470 -0.89351 D31 -2.98635 -0.00046 0.00170 -0.01316 -0.01151 -2.99786 D32 -0.87676 0.00046 0.00197 -0.00059 0.00134 -0.87542 D33 1.18495 -0.00077 0.00016 -0.01873 -0.01861 1.16634 D34 0.32564 -0.00035 -0.00143 0.00403 0.00260 0.32823 D35 -2.81924 -0.00056 -0.00087 -0.01832 -0.01893 -2.83818 D36 -1.80248 -0.00066 -0.00050 -0.00419 -0.00483 -1.80731 D37 1.33583 -0.00087 0.00007 -0.02653 -0.02636 1.30947 D38 2.47237 0.00073 -0.00225 0.01751 0.01518 2.48754 D39 -0.67251 0.00052 -0.00168 -0.00484 -0.00635 -0.67887 D40 -0.02259 -0.00024 0.00086 -0.02802 -0.02714 -0.04974 D41 -3.08168 -0.00003 -0.00343 0.00291 -0.00039 -3.08207 D42 3.12267 -0.00000 0.00022 -0.00297 -0.00259 3.12008 D43 0.06358 0.00021 -0.00408 0.02796 0.02416 0.08775 D44 -1.01232 -0.00016 -0.00115 -0.00382 -0.00504 -1.01736 D45 1.07107 -0.00003 0.00028 -0.00662 -0.00633 1.06473 D46 -3.11133 0.00008 -0.00035 -0.00320 -0.00358 -3.11491 D47 2.05280 -0.00013 0.00269 -0.03163 -0.02894 2.02386 D48 -2.14700 -0.00001 0.00413 -0.03443 -0.03023 -2.17723 D49 -0.04621 0.00010 0.00350 -0.03101 -0.02748 -0.07369 Item Value Threshold Converged? Maximum Force 0.041658 0.000450 NO RMS Force 0.004532 0.000300 NO Maximum Displacement 0.080996 0.001800 NO RMS Displacement 0.019456 0.001200 NO Predicted change in Energy=-2.189646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030083 0.008690 -0.003717 2 6 0 0.005996 0.016155 1.526681 3 6 0 1.435551 0.005788 2.062422 4 6 0 2.156173 1.283267 1.612020 5 6 0 2.021511 1.612838 0.112251 6 6 0 0.992110 1.013841 -0.596972 7 6 0 0.861268 1.239408 -2.073832 8 1 0 0.996599 0.311357 -2.659640 9 1 0 -0.131442 1.627612 -2.362758 10 1 0 1.614790 1.957025 -2.400018 11 8 0 2.881204 2.451815 -0.334205 12 1 0 1.770487 2.138958 2.182656 13 1 0 3.226109 1.228062 1.828123 14 1 0 1.955937 -0.869498 1.655898 15 1 0 1.446985 -0.093654 3.156461 16 1 0 -0.492627 0.926671 1.878665 17 1 0 -0.568509 -0.838504 1.908264 18 1 0 0.267497 -1.023512 -0.339744 19 1 0 -0.992860 0.189794 -0.375213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530606 0.000000 3 C 2.498856 1.526681 0.000000 4 C 2.958954 2.497221 1.534311 0.000000 5 C 2.559790 2.934673 2.594056 1.541446 0.000000 6 C 1.512540 2.545132 2.878401 2.511429 1.386168 7 C 2.547726 3.897631 4.354333 3.906943 2.502913 8 H 2.842479 4.312043 4.752254 4.531699 3.229191 9 H 2.865672 4.212293 4.966689 4.598980 3.280411 10 H 3.471248 4.666278 4.873687 4.104082 2.568148 11 O 3.769214 4.202637 3.717094 2.383058 1.281514 12 H 3.513869 2.837256 2.162650 1.098448 2.150904 13 H 3.880347 3.453797 2.180584 1.092937 2.131508 14 H 2.689693 2.145542 1.096444 2.162502 2.923890 15 H 3.464796 2.178231 1.098608 2.187272 3.536864 16 H 2.158537 1.096156 2.144683 2.685964 3.148322 17 H 2.175252 1.098228 2.180104 3.466059 3.992861 18 H 1.111179 2.152401 2.862554 3.563384 3.198626 19 H 1.103278 2.155242 3.445738 3.880875 3.368844 6 7 8 9 10 6 C 0.000000 7 C 1.499705 0.000000 8 H 2.179014 1.105787 0.000000 9 H 2.181074 1.104380 1.758734 0.000000 10 H 2.127980 1.090490 1.777016 1.777422 0.000000 11 O 2.388617 2.928545 3.679802 3.724295 2.473096 12 H 3.098078 4.444497 5.233245 4.953745 4.588925 13 H 3.304199 4.562659 5.094220 5.384819 4.583111 14 H 3.090526 4.422292 4.575873 5.171296 4.955408 15 H 3.939761 5.429188 5.847556 5.992993 5.925192 16 H 2.888048 4.189638 4.815871 4.314098 4.879546 17 H 3.484670 4.713710 4.963616 4.951200 5.580598 18 H 2.177622 2.912118 2.774055 3.358600 3.865686 19 H 2.160634 2.724846 3.031721 2.599941 3.744700 11 12 13 14 15 11 O 0.000000 12 H 2.768783 0.000000 13 H 2.508425 1.753358 0.000000 14 H 3.980923 3.059849 2.458201 0.000000 15 H 4.552049 2.457134 2.583931 1.764272 0.000000 16 H 4.313421 2.585292 3.731272 3.044884 2.536912 17 H 5.268339 3.796245 4.321602 2.537219 2.484958 18 H 4.348494 4.315402 4.303792 2.618614 3.805165 19 H 4.486290 4.240050 4.871591 3.734022 4.301850 16 17 18 19 16 H 0.000000 17 H 1.767053 0.000000 18 H 3.049974 2.405551 0.000000 19 H 2.423466 2.540028 1.749820 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.353551 -1.522355 0.047494 2 6 0 -1.714080 -0.939281 -0.342044 3 6 0 -1.928349 0.389323 0.378828 4 6 0 -0.857399 1.390902 -0.072855 5 6 0 0.588050 0.856199 -0.044125 6 6 0 0.774716 -0.517084 -0.017476 7 6 0 2.156819 -1.089575 0.088166 8 1 0 2.312219 -1.656163 1.024966 9 1 0 2.391934 -1.797435 -0.726272 10 1 0 2.888268 -0.281359 0.057563 11 8 0 1.497068 1.758919 -0.076707 12 1 0 -1.076302 1.720089 -1.097699 13 1 0 -0.873522 2.290297 0.547903 14 1 0 -1.838379 0.220852 1.458509 15 1 0 -2.939660 0.778556 0.198032 16 1 0 -1.736757 -0.758173 -1.422896 17 1 0 -2.519029 -1.650625 -0.113677 18 1 0 -0.444774 -1.960821 1.064423 19 1 0 -0.137766 -2.385340 -0.605128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8373054 2.0241653 1.2533627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.9781792238 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 8.27D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000492 0.000710 0.010302 Ang= -1.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -348.719118813 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002775434 0.003186784 0.000321400 2 6 0.000455248 -0.001717311 -0.000679022 3 6 -0.000012505 0.003096533 -0.000934763 4 6 -0.001275270 -0.002422295 0.001434482 5 6 -0.001180856 0.001688475 -0.000489137 6 6 0.000020286 -0.002195866 0.000333965 7 6 -0.000297593 0.000452740 0.000759826 8 1 0.000290838 -0.000463779 -0.000443283 9 1 -0.000416476 0.000258320 -0.000061561 10 1 0.000708533 0.000579891 -0.000573728 11 8 -0.001865904 -0.002030224 -0.000427055 12 1 0.000621504 0.000864687 0.000438806 13 1 0.001226202 -0.000072607 0.000267381 14 1 0.000638078 -0.001051126 0.000298030 15 1 0.000319983 0.000233075 0.000321318 16 1 -0.000921535 0.000434931 0.000273213 17 1 -0.000148460 -0.000412598 0.000147024 18 1 -0.000645138 -0.000846535 -0.000323495 19 1 -0.000292369 0.000416906 -0.000663401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186784 RMS 0.001105072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568347 RMS 0.000640081 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.88D-03 DEPred=-2.19D-03 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.3414D+00 5.5569D-01 Trust test= 8.57D-01 RLast= 1.85D-01 DXMaxT set to 7.98D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.00612 0.00679 0.01111 0.01246 Eigenvalues --- 0.01777 0.02871 0.03119 0.03958 0.04232 Eigenvalues --- 0.04938 0.05138 0.05657 0.06035 0.06926 Eigenvalues --- 0.07184 0.07214 0.07784 0.07830 0.09366 Eigenvalues --- 0.09552 0.09831 0.11859 0.12143 0.15361 Eigenvalues --- 0.16001 0.16251 0.18314 0.18503 0.21217 Eigenvalues --- 0.24835 0.26089 0.27624 0.28092 0.28421 Eigenvalues --- 0.29541 0.31199 0.31748 0.31906 0.31916 Eigenvalues --- 0.31926 0.31991 0.32040 0.32058 0.32093 Eigenvalues --- 0.32144 0.32215 0.32226 0.36515 0.48109 Eigenvalues --- 0.65806 RFO step: Lambda=-3.73495519D-04 EMin= 5.22891468D-03 Quartic linear search produced a step of -0.08085. Iteration 1 RMS(Cart)= 0.01739620 RMS(Int)= 0.00017931 Iteration 2 RMS(Cart)= 0.00021409 RMS(Int)= 0.00004810 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89243 0.00041 0.00032 0.00151 0.00181 2.89423 R2 2.85829 -0.00257 0.00020 -0.00829 -0.00805 2.85024 R3 2.09982 0.00075 -0.00003 0.00196 0.00193 2.10176 R4 2.08489 0.00056 0.00012 0.00136 0.00148 2.08637 R5 2.88501 0.00075 0.00006 0.00429 0.00429 2.88930 R6 2.07143 0.00087 0.00034 0.00198 0.00232 2.07376 R7 2.07535 0.00045 0.00017 0.00106 0.00123 2.07658 R8 2.89943 -0.00158 0.00018 -0.00434 -0.00419 2.89524 R9 2.07198 0.00103 0.00033 0.00245 0.00277 2.07475 R10 2.07607 0.00030 0.00020 0.00060 0.00080 2.07686 R11 2.91291 0.00127 -0.00204 0.00412 0.00212 2.91503 R12 2.07577 0.00068 0.00022 0.00161 0.00184 2.07760 R13 2.06535 0.00126 0.00016 0.00332 0.00347 2.06882 R14 2.61948 -0.00171 -0.00145 -0.00243 -0.00381 2.61566 R15 2.42171 -0.00243 -0.00524 0.00277 -0.00247 2.41924 R16 2.83403 0.00041 0.00006 0.00107 0.00114 2.83517 R17 2.08963 0.00066 -0.00007 0.00184 0.00177 2.09141 R18 2.08698 0.00048 -0.00004 0.00133 0.00130 2.08827 R19 2.06073 0.00104 0.00042 0.00221 0.00263 2.06335 A1 1.98116 0.00046 -0.00033 0.00765 0.00717 1.98833 A2 1.88626 -0.00017 0.00091 -0.00061 0.00032 1.88658 A3 1.89788 0.00024 0.00030 -0.00032 0.00004 1.89792 A4 1.94208 0.00003 -0.00234 0.00623 0.00389 1.94596 A5 1.92684 -0.00045 -0.00074 -0.00716 -0.00785 1.91899 A6 1.82220 -0.00016 0.00247 -0.00699 -0.00452 1.81768 A7 1.91357 -0.00013 0.00040 0.00925 0.00943 1.92300 A8 1.90951 -0.00019 0.00060 -0.00394 -0.00332 1.90619 A9 1.93034 0.00017 -0.00061 -0.00085 -0.00137 1.92896 A10 1.89537 0.00005 0.00048 0.00058 0.00113 1.89649 A11 1.94188 0.00022 -0.00075 -0.00151 -0.00219 1.93969 A12 1.87223 -0.00013 -0.00010 -0.00391 -0.00406 1.86817 A13 1.90829 0.00020 -0.00022 0.01311 0.01271 1.92100 A14 1.89624 -0.00018 0.00079 -0.00111 -0.00029 1.89595 A15 1.93887 0.00040 -0.00066 0.00015 -0.00041 1.93846 A16 1.91019 0.00004 0.00074 -0.00183 -0.00109 1.90909 A17 1.94208 -0.00032 -0.00095 -0.00484 -0.00573 1.93635 A18 1.86714 -0.00015 0.00035 -0.00595 -0.00565 1.86149 A19 2.00711 -0.00104 -0.00123 0.00222 0.00087 2.00798 A20 1.90836 0.00075 0.00038 0.00453 0.00496 1.91332 A21 1.93873 0.00018 -0.00045 -0.00170 -0.00212 1.93661 A22 1.88411 -0.00001 -0.00037 0.00160 0.00125 1.88536 A23 1.86367 0.00056 0.00050 -0.00148 -0.00092 1.86275 A24 1.85497 -0.00043 0.00134 -0.00590 -0.00457 1.85040 A25 2.06042 0.00120 0.00203 0.00472 0.00667 2.06709 A26 2.00461 0.00095 0.00001 0.00240 0.00237 2.00698 A27 2.21785 -0.00214 -0.00202 -0.00669 -0.00875 2.20910 A28 2.16376 -0.00032 -0.00059 0.00141 0.00072 2.16448 A29 2.01608 0.00106 0.00066 0.00258 0.00319 2.01927 A30 2.09861 -0.00072 0.00010 -0.00220 -0.00215 2.09646 A31 1.96577 0.00009 -0.00088 0.00128 0.00040 1.96617 A32 1.97026 -0.00012 -0.00107 0.00061 -0.00046 1.96981 A33 1.91055 0.00031 0.00073 0.00017 0.00091 1.91146 A34 1.84048 0.00009 0.00115 -0.00002 0.00113 1.84161 A35 1.88522 -0.00030 0.00015 -0.00200 -0.00185 1.88337 A36 1.88762 -0.00010 -0.00002 -0.00023 -0.00025 1.88737 D1 -0.82267 0.00034 0.00172 0.02869 0.03044 -0.79223 D2 1.25417 0.00021 0.00292 0.03258 0.03548 1.28965 D3 -2.97040 0.00003 0.00280 0.02487 0.02769 -2.94272 D4 1.34032 0.00057 -0.00085 0.04151 0.04068 1.38100 D5 -2.86603 0.00044 0.00035 0.04540 0.04572 -2.82030 D6 -0.80742 0.00026 0.00023 0.03769 0.03793 -0.76948 D7 -2.97464 0.00042 0.00268 0.03289 0.03559 -2.93905 D8 -0.89780 0.00029 0.00388 0.03678 0.04063 -0.85717 D9 1.16081 0.00011 0.00376 0.02907 0.03284 1.19365 D10 0.30680 -0.00010 -0.00315 -0.01868 -0.02184 0.28496 D11 -2.93937 0.00003 -0.00110 0.00083 -0.00023 -2.93960 D12 -1.82552 -0.00024 -0.00235 -0.02822 -0.03058 -1.85610 D13 1.21150 -0.00011 -0.00031 -0.00870 -0.00898 1.20253 D14 2.44282 0.00021 -0.00355 -0.01900 -0.02258 2.42024 D15 -0.80334 0.00034 -0.00150 0.00052 -0.00098 -0.80432 D16 1.09364 -0.00031 0.00040 -0.03319 -0.03285 1.06080 D17 -0.99014 -0.00036 -0.00085 -0.03799 -0.03885 -1.02899 D18 -3.03945 -0.00031 -0.00138 -0.03015 -0.03156 -3.07101 D19 -0.99189 -0.00004 -0.00087 -0.03420 -0.03508 -1.02698 D20 -3.07567 -0.00009 -0.00211 -0.03900 -0.04109 -3.11676 D21 1.15820 -0.00003 -0.00264 -0.03116 -0.03380 1.12440 D22 -3.04864 -0.00004 -0.00060 -0.02889 -0.02954 -3.07818 D23 1.15076 -0.00009 -0.00185 -0.03369 -0.03554 1.11522 D24 -0.89855 -0.00003 -0.00238 -0.02585 -0.02825 -0.92680 D25 -0.84967 0.00052 -0.00067 0.02870 0.02806 -0.82161 D26 1.27276 0.00035 -0.00171 0.03581 0.03411 1.30688 D27 -2.96866 0.00040 -0.00010 0.03036 0.03030 -2.93836 D28 1.22547 0.00044 0.00061 0.03410 0.03470 1.26017 D29 -2.93528 0.00027 -0.00042 0.04120 0.04075 -2.89453 D30 -0.89351 0.00032 0.00119 0.03575 0.03693 -0.85658 D31 -2.99786 0.00009 0.00093 0.02267 0.02364 -2.97422 D32 -0.87542 -0.00008 -0.00011 0.02978 0.02969 -0.84573 D33 1.16634 -0.00004 0.00150 0.02433 0.02587 1.19221 D34 0.32823 -0.00018 -0.00021 -0.01906 -0.01928 0.30895 D35 -2.83818 0.00014 0.00153 -0.00183 -0.00026 -2.83844 D36 -1.80731 -0.00044 0.00039 -0.02765 -0.02726 -1.83457 D37 1.30947 -0.00012 0.00213 -0.01042 -0.00824 1.30123 D38 2.48754 -0.00021 -0.00123 -0.02089 -0.02213 2.46541 D39 -0.67887 0.00011 0.00051 -0.00366 -0.00311 -0.68198 D40 -0.04974 0.00013 0.00219 0.01420 0.01636 -0.03337 D41 -3.08207 -0.00011 0.00003 -0.00648 -0.00646 -3.08853 D42 3.12008 -0.00029 0.00021 -0.00557 -0.00532 3.11476 D43 0.08775 -0.00053 -0.00195 -0.02625 -0.02814 0.05961 D44 -1.01736 -0.00014 0.00041 -0.00897 -0.00855 -1.02592 D45 1.06473 -0.00005 0.00051 -0.00764 -0.00712 1.05761 D46 -3.11491 -0.00004 0.00029 -0.00740 -0.00710 -3.12202 D47 2.02386 0.00000 0.00234 0.00998 0.01232 2.03618 D48 -2.17723 0.00009 0.00244 0.01131 0.01375 -2.16348 D49 -0.07369 0.00011 0.00222 0.01155 0.01377 -0.05992 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.072301 0.001800 NO RMS Displacement 0.017380 0.001200 NO Predicted change in Energy=-1.959567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029649 0.009814 -0.007522 2 6 0 0.006419 0.002311 1.523845 3 6 0 1.433238 0.017365 2.073067 4 6 0 2.160550 1.284608 1.612165 5 6 0 2.016967 1.610757 0.111323 6 6 0 0.994817 1.006157 -0.599689 7 6 0 0.861686 1.242936 -2.075198 8 1 0 0.994983 0.318552 -2.668987 9 1 0 -0.131327 1.636022 -2.359063 10 1 0 1.617076 1.961813 -2.398932 11 8 0 2.878478 2.439457 -0.346912 12 1 0 1.794923 2.149091 2.184626 13 1 0 3.233550 1.217379 1.818763 14 1 0 1.964243 -0.865739 1.694158 15 1 0 1.435370 -0.060109 3.169360 16 1 0 -0.516983 0.898057 1.881539 17 1 0 -0.552400 -0.867447 1.896376 18 1 0 0.247134 -1.024175 -0.354741 19 1 0 -0.991514 0.209263 -0.376838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531561 0.000000 3 C 2.509775 1.528950 0.000000 4 C 2.964663 2.508460 1.532096 0.000000 5 C 2.554716 2.936770 2.593854 1.542568 0.000000 6 C 1.508281 2.548339 2.883323 2.515704 1.384149 7 C 2.547187 3.901761 4.363119 3.909659 2.500168 8 H 2.847910 4.319388 4.771778 4.540933 3.231775 9 H 2.863601 4.214849 4.971086 4.598570 3.273929 10 H 3.471176 4.671406 4.879903 4.104007 2.566035 11 O 3.759545 4.205726 3.716389 2.384759 1.280205 12 H 3.535281 2.871245 2.165068 1.099421 2.153530 13 H 3.880530 3.460888 2.178492 1.094774 2.133113 14 H 2.721206 2.148394 1.097912 2.160846 2.939588 15 H 3.474697 2.180257 1.099029 2.181515 3.532936 16 H 2.157854 1.097386 2.148410 2.718670 3.172145 17 H 2.175591 1.098881 2.181026 3.474510 3.991185 18 H 1.112202 2.154228 2.895842 3.586134 3.208175 19 H 1.104060 2.156686 3.452287 3.879177 3.354615 6 7 8 9 10 6 C 0.000000 7 C 1.500305 0.000000 8 H 2.180550 1.106724 0.000000 9 H 2.181817 1.105066 1.760782 0.000000 10 H 2.130202 1.091880 1.777705 1.778943 0.000000 11 O 2.380425 2.913089 3.665764 3.708529 2.455620 12 H 3.114303 4.454005 5.248652 4.961733 4.590829 13 H 3.302340 4.559531 5.094995 5.380696 4.577786 14 H 3.115368 4.457599 4.623748 5.203731 4.986879 15 H 3.941667 5.434375 5.867165 5.991232 5.926809 16 H 2.907527 4.204217 4.830027 4.321577 4.899817 17 H 3.483478 4.714527 4.964226 4.955141 5.582205 18 H 2.177447 2.911604 2.778117 3.352191 3.869313 19 H 2.151793 2.717951 3.035138 2.589359 3.736982 11 12 13 14 15 11 O 0.000000 12 H 2.768951 0.000000 13 H 2.511911 1.752595 0.000000 14 H 3.990753 3.059156 2.442550 0.000000 15 H 4.549127 2.445310 2.586415 1.762093 0.000000 16 H 4.344083 2.646102 3.764625 3.050012 2.527498 17 H 5.266772 3.833082 4.322724 2.524755 2.494697 18 H 4.349802 4.348983 4.320574 2.677975 3.841954 19 H 4.466710 4.253030 4.867045 3.765787 4.305560 16 17 18 19 16 H 0.000000 17 H 1.765922 0.000000 18 H 3.046276 2.394023 0.000000 19 H 2.408295 2.553357 1.748172 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.343363 -1.523421 0.048308 2 6 0 -1.713818 -0.953235 -0.329076 3 6 0 -1.935326 0.390754 0.365412 4 6 0 -0.863025 1.392759 -0.074448 5 6 0 0.582746 0.855553 -0.048538 6 6 0 0.776220 -0.514491 -0.010883 7 6 0 2.164051 -1.076475 0.084071 8 1 0 2.331119 -1.643812 1.019514 9 1 0 2.399104 -1.780490 -0.734638 10 1 0 2.890497 -0.261989 0.051064 11 8 0 1.494171 1.754274 -0.071519 12 1 0 -1.078624 1.740065 -1.095047 13 1 0 -0.878649 2.286027 0.558290 14 1 0 -1.869521 0.239692 1.450890 15 1 0 -2.943087 0.779193 0.161951 16 1 0 -1.754071 -0.798327 -1.414727 17 1 0 -2.510712 -1.666219 -0.075795 18 1 0 -0.426114 -1.981582 1.058374 19 1 0 -0.118227 -2.375416 -0.616799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8435761 2.0201124 1.2511858 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.8579243081 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 8.13D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000692 0.000028 -0.001819 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -348.719328462 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001243946 0.001300816 -0.000052451 2 6 0.000327033 0.000235294 0.000072743 3 6 -0.000080102 0.000543472 -0.000913421 4 6 -0.001134722 -0.000656682 0.000487015 5 6 0.000919356 0.000164680 -0.000897618 6 6 -0.000489907 -0.001356727 0.000520132 7 6 0.000167046 0.000179575 0.000297604 8 1 0.000035371 -0.000009299 -0.000085869 9 1 -0.000142329 0.000007298 0.000034253 10 1 0.000052453 -0.000017370 -0.000035233 11 8 -0.000578747 0.000186948 0.000353330 12 1 0.000331357 0.000352468 -0.000057306 13 1 0.000141952 -0.000097720 -0.000037567 14 1 0.000107219 -0.000340584 0.000147661 15 1 -0.000245957 -0.000077883 0.000122698 16 1 -0.000202343 0.000123977 0.000217883 17 1 0.000243793 -0.000021753 0.000051488 18 1 -0.000134874 -0.000316121 -0.000257040 19 1 -0.000560546 -0.000200388 0.000031698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356727 RMS 0.000466689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945139 RMS 0.000197400 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.10D-04 DEPred=-1.96D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.3414D+00 5.8725D-01 Trust test= 1.07D+00 RLast= 1.96D-01 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00480 0.00522 0.00678 0.01069 0.01268 Eigenvalues --- 0.01885 0.02922 0.03074 0.03935 0.04376 Eigenvalues --- 0.04864 0.05079 0.05619 0.05913 0.06923 Eigenvalues --- 0.07180 0.07329 0.07897 0.08023 0.09362 Eigenvalues --- 0.09737 0.09833 0.12092 0.12207 0.15253 Eigenvalues --- 0.15995 0.16237 0.18574 0.18657 0.21141 Eigenvalues --- 0.24804 0.26170 0.27313 0.28268 0.28344 Eigenvalues --- 0.29859 0.30791 0.31786 0.31901 0.31921 Eigenvalues --- 0.31927 0.31992 0.32041 0.32079 0.32121 Eigenvalues --- 0.32184 0.32221 0.32266 0.36014 0.48781 Eigenvalues --- 0.65498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.20102626D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29752 -0.29752 Iteration 1 RMS(Cart)= 0.00707906 RMS(Int)= 0.00004237 Iteration 2 RMS(Cart)= 0.00004502 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89423 -0.00008 0.00054 -0.00059 -0.00006 2.89417 R2 2.85024 -0.00095 -0.00239 -0.00254 -0.00491 2.84532 R3 2.10176 0.00035 0.00058 0.00098 0.00155 2.10331 R4 2.08637 0.00047 0.00044 0.00136 0.00180 2.08817 R5 2.88930 -0.00069 0.00128 -0.00333 -0.00209 2.88721 R6 2.07376 0.00027 0.00069 0.00044 0.00113 2.07489 R7 2.07658 -0.00009 0.00037 -0.00061 -0.00025 2.07634 R8 2.89524 -0.00053 -0.00125 -0.00141 -0.00267 2.89257 R9 2.07475 0.00028 0.00083 0.00041 0.00124 2.07599 R10 2.07686 0.00013 0.00024 0.00019 0.00042 2.07729 R11 2.91503 0.00015 0.00063 0.00126 0.00190 2.91694 R12 2.07760 0.00014 0.00055 0.00010 0.00064 2.07825 R13 2.06882 0.00014 0.00103 -0.00011 0.00093 2.06975 R14 2.61566 -0.00003 -0.00113 0.00118 0.00007 2.61573 R15 2.41924 -0.00039 -0.00074 -0.00066 -0.00140 2.41784 R16 2.83517 -0.00019 0.00034 -0.00086 -0.00053 2.83464 R17 2.09141 0.00006 0.00053 -0.00003 0.00050 2.09191 R18 2.08827 0.00012 0.00039 0.00023 0.00062 2.08889 R19 2.06335 0.00004 0.00078 -0.00045 0.00034 2.06369 A1 1.98833 0.00002 0.00213 -0.00037 0.00171 1.99004 A2 1.88658 0.00012 0.00010 0.00116 0.00125 1.88783 A3 1.89792 -0.00024 0.00001 -0.00288 -0.00286 1.89506 A4 1.94596 -0.00005 0.00116 0.00065 0.00180 1.94777 A5 1.91899 0.00026 -0.00233 0.00373 0.00142 1.92041 A6 1.81768 -0.00012 -0.00135 -0.00261 -0.00396 1.81372 A7 1.92300 -0.00000 0.00280 -0.00133 0.00140 1.92440 A8 1.90619 0.00007 -0.00099 0.00255 0.00157 1.90777 A9 1.92896 0.00008 -0.00041 0.00009 -0.00029 1.92867 A10 1.89649 0.00005 0.00034 0.00099 0.00134 1.89784 A11 1.93969 -0.00018 -0.00065 -0.00268 -0.00331 1.93638 A12 1.86817 -0.00001 -0.00121 0.00055 -0.00067 1.86751 A13 1.92100 -0.00000 0.00378 -0.00073 0.00298 1.92398 A14 1.89595 0.00007 -0.00009 0.00092 0.00083 1.89678 A15 1.93846 -0.00023 -0.00012 -0.00326 -0.00335 1.93511 A16 1.90909 0.00008 -0.00033 0.00233 0.00200 1.91109 A17 1.93635 0.00014 -0.00170 0.00139 -0.00029 1.93606 A18 1.86149 -0.00006 -0.00168 -0.00054 -0.00223 1.85926 A19 2.00798 0.00007 0.00026 0.00128 0.00150 2.00948 A20 1.91332 0.00025 0.00147 0.00321 0.00470 1.91802 A21 1.93661 -0.00002 -0.00063 -0.00091 -0.00154 1.93507 A22 1.88536 -0.00018 0.00037 -0.00101 -0.00065 1.88471 A23 1.86275 -0.00006 -0.00027 -0.00178 -0.00203 1.86072 A24 1.85040 -0.00008 -0.00136 -0.00111 -0.00247 1.84793 A25 2.06709 -0.00036 0.00198 -0.00344 -0.00149 2.06560 A26 2.00698 0.00007 0.00071 -0.00009 0.00056 2.00753 A27 2.20910 0.00029 -0.00260 0.00342 0.00077 2.20987 A28 2.16448 0.00021 0.00022 0.00135 0.00152 2.16601 A29 2.01927 0.00015 0.00095 0.00040 0.00129 2.02056 A30 2.09646 -0.00035 -0.00064 -0.00106 -0.00177 2.09469 A31 1.96617 0.00010 0.00012 0.00097 0.00109 1.96727 A32 1.96981 -0.00012 -0.00014 -0.00032 -0.00046 1.96935 A33 1.91146 0.00003 0.00027 -0.00013 0.00014 1.91160 A34 1.84161 0.00001 0.00034 -0.00062 -0.00028 1.84133 A35 1.88337 -0.00007 -0.00055 -0.00040 -0.00095 1.88242 A36 1.88737 0.00006 -0.00007 0.00047 0.00039 1.88777 D1 -0.79223 -0.00004 0.00906 -0.00373 0.00533 -0.78690 D2 1.28965 0.00006 0.01056 -0.00175 0.00880 1.29845 D3 -2.94272 0.00014 0.00824 0.00052 0.00876 -2.93395 D4 1.38100 -0.00001 0.01210 -0.00226 0.00985 1.39085 D5 -2.82030 0.00009 0.01360 -0.00028 0.01332 -2.80699 D6 -0.76948 0.00017 0.01129 0.00199 0.01328 -0.75620 D7 -2.93905 -0.00021 0.01059 -0.00615 0.00445 -2.93460 D8 -0.85717 -0.00011 0.01209 -0.00416 0.00792 -0.84925 D9 1.19365 -0.00003 0.00977 -0.00189 0.00789 1.20154 D10 0.28496 0.00000 -0.00650 0.00217 -0.00433 0.28063 D11 -2.93960 0.00012 -0.00007 0.01170 0.01166 -2.92794 D12 -1.85610 -0.00013 -0.00910 0.00041 -0.00870 -1.86480 D13 1.20253 -0.00001 -0.00267 0.00994 0.00729 1.20982 D14 2.42024 -0.00010 -0.00672 0.00097 -0.00577 2.41447 D15 -0.80432 0.00001 -0.00029 0.01050 0.01022 -0.79410 D16 1.06080 0.00006 -0.00977 0.00299 -0.00680 1.05400 D17 -1.02899 -0.00008 -0.01156 0.00003 -0.01154 -1.04052 D18 -3.07101 0.00008 -0.00939 0.00200 -0.00740 -3.07841 D19 -1.02698 -0.00005 -0.01044 0.00006 -0.01038 -1.03736 D20 -3.11676 -0.00019 -0.01222 -0.00291 -0.01512 -3.13188 D21 1.12440 -0.00003 -0.01005 -0.00094 -0.01099 1.11341 D22 -3.07818 0.00004 -0.00879 0.00034 -0.00847 -3.08664 D23 1.11522 -0.00010 -0.01057 -0.00263 -0.01321 1.10202 D24 -0.92680 0.00005 -0.00840 -0.00066 -0.00907 -0.93587 D25 -0.82161 -0.00013 0.00835 -0.00165 0.00671 -0.81490 D26 1.30688 -0.00012 0.01015 0.00042 0.01059 1.31747 D27 -2.93836 -0.00008 0.00901 0.00048 0.00951 -2.92885 D28 1.26017 0.00001 0.01032 0.00047 0.01079 1.27096 D29 -2.89453 0.00002 0.01212 0.00254 0.01467 -2.87986 D30 -0.85658 0.00006 0.01099 0.00260 0.01359 -0.84300 D31 -2.97422 0.00007 0.00703 0.00206 0.00910 -2.96512 D32 -0.84573 0.00008 0.00883 0.00414 0.01298 -0.83275 D33 1.19221 0.00012 0.00770 0.00419 0.01190 1.20411 D34 0.30895 0.00006 -0.00574 -0.00054 -0.00627 0.30268 D35 -2.83844 -0.00020 -0.00008 -0.01959 -0.01964 -2.85808 D36 -1.83457 -0.00018 -0.00811 -0.00483 -0.01294 -1.84750 D37 1.30123 -0.00044 -0.00245 -0.02388 -0.02631 1.27492 D38 2.46541 0.00003 -0.00658 -0.00221 -0.00880 2.45660 D39 -0.68198 -0.00023 -0.00093 -0.02126 -0.02217 -0.70416 D40 -0.03337 -0.00005 0.00487 0.00000 0.00487 -0.02851 D41 -3.08853 -0.00019 -0.00192 -0.01000 -0.01191 -3.10044 D42 3.11476 0.00025 -0.00158 0.02152 0.01996 3.13472 D43 0.05961 0.00010 -0.00837 0.01152 0.00318 0.06279 D44 -1.02592 -0.00008 -0.00254 -0.00653 -0.00907 -1.03499 D45 1.05761 -0.00008 -0.00212 -0.00687 -0.00898 1.04863 D46 -3.12202 -0.00007 -0.00211 -0.00658 -0.00868 -3.13070 D47 2.03618 0.00006 0.00367 0.00272 0.00638 2.04256 D48 -2.16348 0.00005 0.00409 0.00239 0.00647 -2.15700 D49 -0.05992 0.00007 0.00410 0.00268 0.00677 -0.05315 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.029639 0.001800 NO RMS Displacement 0.007080 0.001200 NO Predicted change in Energy=-3.120576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033565 0.007391 -0.009348 2 6 0 0.006885 0.001617 1.521936 3 6 0 1.430610 0.020910 2.075957 4 6 0 2.162604 1.282256 1.611000 5 6 0 2.021117 1.606109 0.108426 6 6 0 1.000470 0.997944 -0.601778 7 6 0 0.860826 1.244562 -2.074788 8 1 0 0.992649 0.324842 -2.676589 9 1 0 -0.134286 1.638461 -2.351358 10 1 0 1.614241 1.966432 -2.397060 11 8 0 2.871866 2.446517 -0.346513 12 1 0 1.806933 2.152926 2.181006 13 1 0 3.236037 1.208281 1.815631 14 1 0 1.962653 -0.867765 1.709842 15 1 0 1.424943 -0.047885 3.173042 16 1 0 -0.522737 0.894624 1.879158 17 1 0 -0.547563 -0.871002 1.893922 18 1 0 0.244359 -1.028846 -0.356626 19 1 0 -0.988309 0.208737 -0.378522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531527 0.000000 3 C 2.510063 1.527844 0.000000 4 C 2.963716 2.509002 1.530684 0.000000 5 C 2.553454 2.937607 2.594750 1.543576 0.000000 6 C 1.505680 2.547556 2.882687 2.515507 1.384187 7 C 2.545780 3.900071 4.364707 3.909102 2.498683 8 H 2.852156 4.324791 4.782351 4.546301 3.233527 9 H 2.858946 4.207326 4.966537 4.593785 3.270679 10 H 3.469516 4.669328 4.881256 4.102846 2.563756 11 O 3.757521 4.204373 3.718756 2.385459 1.279465 12 H 3.542005 2.881436 2.167520 1.099761 2.154176 13 H 3.876662 3.459728 2.176508 1.095265 2.132802 14 H 2.728166 2.148526 1.098569 2.161560 2.947541 15 H 3.473700 2.177037 1.099254 2.180228 3.533127 16 H 2.159423 1.097983 2.148877 2.726394 3.180078 17 H 2.175252 1.098749 2.177571 3.472977 3.990262 18 H 1.113025 2.155747 2.902868 3.590600 3.211873 19 H 1.105014 2.155238 3.451220 3.878001 3.353566 6 7 8 9 10 6 C 0.000000 7 C 1.500027 0.000000 8 H 2.181277 1.106990 0.000000 9 H 2.181505 1.105394 1.761066 0.000000 10 H 2.130193 1.092057 1.777450 1.779606 0.000000 11 O 2.380262 2.911342 3.669089 3.702608 2.452927 12 H 3.119015 4.453317 5.253682 4.957351 4.585914 13 H 3.299374 4.558323 5.098362 5.376609 4.577312 14 H 3.122540 4.472066 4.648010 5.212645 5.002070 15 H 3.939949 5.434001 5.877413 5.982804 5.926157 16 H 2.913053 4.203617 4.834861 4.312940 4.899131 17 H 3.481075 4.712731 4.969091 4.948798 5.580050 18 H 2.177081 2.915561 2.788304 3.352142 3.874485 19 H 2.151263 2.714692 3.036246 2.581772 3.733263 11 12 13 14 15 11 O 0.000000 12 H 2.758375 0.000000 13 H 2.518077 1.751625 0.000000 14 H 4.004963 3.061179 2.437758 0.000000 15 H 4.550043 2.444098 2.588547 1.761332 0.000000 16 H 4.345724 2.664920 3.772373 3.051532 2.521094 17 H 5.264786 3.843202 4.318006 2.516959 2.490873 18 H 4.356839 4.359459 4.321294 2.692354 3.848976 19 H 4.462021 4.259628 4.864000 3.772042 4.301540 16 17 18 19 16 H 0.000000 17 H 1.765861 0.000000 18 H 3.047442 2.391029 0.000000 19 H 2.405060 2.554231 1.746872 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.341905 -1.522312 0.049747 2 6 0 -1.712140 -0.953923 -0.330999 3 6 0 -1.937663 0.390325 0.359249 4 6 0 -0.863422 1.392700 -0.069987 5 6 0 0.583487 0.855845 -0.040532 6 6 0 0.775490 -0.514406 -0.001509 7 6 0 2.164154 -1.075482 0.081457 8 1 0 2.339600 -1.646281 1.013570 9 1 0 2.393479 -1.776537 -0.741846 10 1 0 2.889922 -0.260237 0.046431 11 8 0 1.494603 1.753354 -0.077613 12 1 0 -1.071867 1.751430 -1.088485 13 1 0 -0.880783 2.281284 0.570109 14 1 0 -1.886068 0.240629 1.446347 15 1 0 -2.943925 0.777069 0.144249 16 1 0 -1.753568 -0.803680 -1.417865 17 1 0 -2.508864 -1.665742 -0.074494 18 1 0 -0.427286 -1.988496 1.056824 19 1 0 -0.115477 -2.372749 -0.618493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8456161 2.0197057 1.2510598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.8882527850 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 8.00D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 0.000212 -0.000124 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -348.719356356 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029871 -0.000036102 -0.000080496 2 6 0.000039470 0.000221925 0.000077226 3 6 0.000065752 -0.000135464 -0.000089472 4 6 0.000185088 -0.000264600 -0.000232950 5 6 -0.000832885 0.001015319 0.000352898 6 6 0.000222602 -0.000449710 0.000000456 7 6 0.000193025 -0.000034420 -0.000165042 8 1 -0.000046586 0.000076734 0.000025900 9 1 0.000011820 -0.000013856 0.000080526 10 1 -0.000077468 -0.000034684 0.000036274 11 8 0.000325138 -0.000133303 0.000049651 12 1 0.000078341 -0.000000624 -0.000289746 13 1 0.000012239 -0.000070413 0.000067573 14 1 -0.000075153 0.000084808 0.000031860 15 1 -0.000078923 -0.000068346 0.000095290 16 1 0.000102966 -0.000057109 -0.000038791 17 1 -0.000004658 -0.000015894 0.000015724 18 1 -0.000005823 -0.000057539 0.000055140 19 1 -0.000085075 -0.000026721 0.000007979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015319 RMS 0.000219055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266142 RMS 0.000090270 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.79D-05 DEPred=-3.12D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 1.3414D+00 2.3914D-01 Trust test= 8.94D-01 RLast= 7.97D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00380 0.00532 0.00679 0.00991 0.01376 Eigenvalues --- 0.02259 0.02942 0.03253 0.03968 0.04384 Eigenvalues --- 0.04855 0.05072 0.05579 0.05887 0.06922 Eigenvalues --- 0.07199 0.07353 0.07919 0.08003 0.09209 Eigenvalues --- 0.09758 0.09882 0.12043 0.12250 0.15268 Eigenvalues --- 0.15963 0.16214 0.18463 0.18771 0.20960 Eigenvalues --- 0.24740 0.26156 0.27723 0.28184 0.28353 Eigenvalues --- 0.30137 0.30571 0.31789 0.31914 0.31927 Eigenvalues --- 0.31943 0.32002 0.32039 0.32072 0.32153 Eigenvalues --- 0.32218 0.32242 0.32280 0.36145 0.48845 Eigenvalues --- 0.65353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.92960231D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00835 0.10539 -0.11373 Iteration 1 RMS(Cart)= 0.00317754 RMS(Int)= 0.00001369 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89417 0.00001 0.00020 -0.00041 -0.00020 2.89396 R2 2.84532 0.00010 -0.00096 -0.00018 -0.00113 2.84419 R3 2.10331 0.00004 0.00023 0.00025 0.00049 2.10380 R4 2.08817 0.00007 0.00018 0.00041 0.00060 2.08877 R5 2.88721 -0.00011 0.00047 -0.00133 -0.00087 2.88633 R6 2.07489 -0.00011 0.00027 -0.00027 0.00000 2.07489 R7 2.07634 0.00002 0.00014 -0.00014 0.00000 2.07634 R8 2.89257 0.00003 -0.00050 0.00003 -0.00047 2.89210 R9 2.07599 -0.00012 0.00033 -0.00030 0.00002 2.07602 R10 2.07729 0.00010 0.00009 0.00024 0.00034 2.07763 R11 2.91694 -0.00027 0.00026 0.00004 0.00030 2.91724 R12 2.07825 -0.00018 0.00021 -0.00048 -0.00027 2.07798 R13 2.06975 0.00003 0.00040 -0.00007 0.00033 2.07008 R14 2.61573 0.00008 -0.00043 0.00072 0.00030 2.61604 R15 2.41784 0.00011 -0.00029 0.00023 -0.00006 2.41778 R16 2.83464 0.00001 0.00012 -0.00019 -0.00007 2.83457 R17 2.09191 -0.00008 0.00021 -0.00025 -0.00005 2.09186 R18 2.08889 -0.00004 0.00015 -0.00007 0.00008 2.08897 R19 2.06369 -0.00009 0.00030 -0.00041 -0.00011 2.06358 A1 1.99004 -0.00009 0.00083 -0.00141 -0.00061 1.98943 A2 1.88783 -0.00006 0.00005 -0.00012 -0.00008 1.88776 A3 1.89506 0.00003 -0.00002 -0.00050 -0.00050 1.89456 A4 1.94777 0.00011 0.00046 0.00091 0.00137 1.94914 A5 1.92041 0.00002 -0.00088 0.00161 0.00074 1.92114 A6 1.81372 -0.00001 -0.00055 -0.00045 -0.00100 1.81272 A7 1.92440 0.00002 0.00108 -0.00147 -0.00043 1.92397 A8 1.90777 0.00001 -0.00036 0.00098 0.00062 1.90839 A9 1.92867 -0.00001 -0.00016 0.00020 0.00006 1.92873 A10 1.89784 0.00001 0.00014 0.00028 0.00042 1.89826 A11 1.93638 -0.00005 -0.00028 -0.00052 -0.00078 1.93560 A12 1.86751 0.00002 -0.00047 0.00063 0.00015 1.86766 A13 1.92398 -0.00005 0.00147 -0.00098 0.00045 1.92443 A14 1.89678 0.00001 -0.00003 -0.00009 -0.00012 1.89666 A15 1.93511 -0.00004 -0.00007 -0.00088 -0.00094 1.93417 A16 1.91109 0.00003 -0.00011 0.00070 0.00059 1.91168 A17 1.93606 0.00007 -0.00065 0.00122 0.00058 1.93664 A18 1.85926 -0.00001 -0.00066 0.00007 -0.00060 1.85866 A19 2.00948 0.00016 0.00011 0.00136 0.00143 2.01091 A20 1.91802 0.00010 0.00060 0.00091 0.00152 1.91954 A21 1.93507 -0.00009 -0.00025 -0.00024 -0.00049 1.93459 A22 1.88471 -0.00026 0.00014 -0.00248 -0.00234 1.88237 A23 1.86072 0.00006 -0.00012 0.00044 0.00033 1.86105 A24 1.84793 0.00002 -0.00054 -0.00017 -0.00071 1.84721 A25 2.06560 -0.00008 0.00075 -0.00103 -0.00032 2.06528 A26 2.00753 -0.00017 0.00027 -0.00071 -0.00044 2.00709 A27 2.20987 0.00025 -0.00099 0.00191 0.00091 2.21078 A28 2.16601 0.00004 0.00010 0.00037 0.00042 2.16643 A29 2.02056 0.00003 0.00037 0.00017 0.00053 2.02109 A30 2.09469 -0.00007 -0.00026 -0.00031 -0.00059 2.09409 A31 1.96727 0.00007 0.00005 0.00070 0.00076 1.96802 A32 1.96935 -0.00013 -0.00006 -0.00074 -0.00080 1.96855 A33 1.91160 0.00001 0.00010 0.00002 0.00012 1.91172 A34 1.84133 0.00001 0.00013 -0.00030 -0.00017 1.84115 A35 1.88242 0.00001 -0.00022 0.00026 0.00004 1.88247 A36 1.88777 0.00003 -0.00002 0.00008 0.00005 1.88782 D1 -0.78690 -0.00008 0.00351 -0.00612 -0.00261 -0.78951 D2 1.29845 -0.00005 0.00411 -0.00607 -0.00196 1.29648 D3 -2.93395 -0.00003 0.00322 -0.00459 -0.00136 -2.93532 D4 1.39085 -0.00004 0.00471 -0.00603 -0.00132 1.38953 D5 -2.80699 -0.00001 0.00531 -0.00597 -0.00067 -2.80766 D6 -0.75620 0.00001 0.00443 -0.00450 -0.00007 -0.75627 D7 -2.93460 -0.00007 0.00408 -0.00685 -0.00276 -2.93736 D8 -0.84925 -0.00004 0.00469 -0.00680 -0.00212 -0.85137 D9 1.20154 -0.00002 0.00380 -0.00533 -0.00152 1.20002 D10 0.28063 -0.00007 -0.00252 -0.00133 -0.00385 0.27677 D11 -2.92794 -0.00003 0.00007 0.00258 0.00266 -2.92528 D12 -1.86480 -0.00001 -0.00355 -0.00081 -0.00437 -1.86917 D13 1.20982 0.00003 -0.00096 0.00310 0.00215 1.21196 D14 2.41447 -0.00007 -0.00262 -0.00176 -0.00439 2.41008 D15 -0.79410 -0.00004 -0.00003 0.00215 0.00212 -0.79197 D16 1.05400 0.00003 -0.00379 0.00456 0.00076 1.05476 D17 -1.04052 0.00002 -0.00451 0.00435 -0.00016 -1.04069 D18 -3.07841 0.00005 -0.00365 0.00483 0.00117 -3.07724 D19 -1.03736 -0.00000 -0.00408 0.00407 -0.00001 -1.03737 D20 -3.13188 -0.00001 -0.00480 0.00386 -0.00093 -3.13281 D21 1.11341 0.00002 -0.00394 0.00434 0.00040 1.11381 D22 -3.08664 -0.00000 -0.00343 0.00344 0.00000 -3.08664 D23 1.10202 -0.00001 -0.00415 0.00323 -0.00092 1.10110 D24 -0.93587 0.00002 -0.00329 0.00371 0.00041 -0.93546 D25 -0.81490 0.00008 0.00325 0.00354 0.00680 -0.80810 D26 1.31747 -0.00007 0.00397 0.00196 0.00593 1.32340 D27 -2.92885 -0.00003 0.00353 0.00216 0.00570 -2.92316 D28 1.27096 0.00007 0.00404 0.00326 0.00730 1.27825 D29 -2.87986 -0.00008 0.00476 0.00168 0.00643 -2.87343 D30 -0.84300 -0.00004 0.00431 0.00188 0.00620 -0.83680 D31 -2.96512 0.00012 0.00276 0.00450 0.00727 -2.95785 D32 -0.83275 -0.00003 0.00349 0.00292 0.00641 -0.82635 D33 1.20411 0.00001 0.00304 0.00312 0.00617 1.21028 D34 0.30268 -0.00021 -0.00224 -0.01074 -0.01298 0.28970 D35 -2.85808 0.00010 -0.00019 -0.00161 -0.00181 -2.85989 D36 -1.84750 -0.00025 -0.00321 -0.01095 -0.01415 -1.86165 D37 1.27492 0.00006 -0.00116 -0.00183 -0.00298 1.27194 D38 2.45660 -0.00018 -0.00259 -0.00981 -0.01240 2.44421 D39 -0.70416 0.00012 -0.00054 -0.00069 -0.00123 -0.70538 D40 -0.02851 0.00020 0.00190 0.00983 0.01173 -0.01678 D41 -3.10044 0.00016 -0.00083 0.00574 0.00492 -3.09552 D42 3.13472 -0.00014 -0.00044 -0.00043 -0.00087 3.13385 D43 0.06279 -0.00018 -0.00317 -0.00452 -0.00769 0.05510 D44 -1.03499 0.00001 -0.00105 -0.00198 -0.00302 -1.03801 D45 1.04863 -0.00001 -0.00088 -0.00240 -0.00328 1.04535 D46 -3.13070 -0.00006 -0.00088 -0.00278 -0.00366 -3.13436 D47 2.04256 0.00005 0.00145 0.00179 0.00324 2.04580 D48 -2.15700 0.00003 0.00162 0.00137 0.00298 -2.15402 D49 -0.05315 -0.00002 0.00162 0.00099 0.00261 -0.05054 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014108 0.001800 NO RMS Displacement 0.003177 0.001200 NO Predicted change in Energy=-9.474189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034656 0.006149 -0.009734 2 6 0 0.006495 0.003099 1.521423 3 6 0 1.429521 0.021291 2.076005 4 6 0 2.163691 1.280875 1.610528 5 6 0 2.017350 1.610601 0.109535 6 6 0 1.000854 0.996622 -0.601928 7 6 0 0.861265 1.244243 -2.074739 8 1 0 0.996023 0.325967 -2.678045 9 1 0 -0.135241 1.635182 -2.350657 10 1 0 1.612192 1.969111 -2.395894 11 8 0 2.868432 2.450887 -0.344918 12 1 0 1.814398 2.152493 2.182749 13 1 0 3.237770 1.202515 1.811029 14 1 0 1.960311 -0.868934 1.711806 15 1 0 1.422182 -0.046812 3.173301 16 1 0 -0.522646 0.896966 1.877205 17 1 0 -0.548487 -0.868723 1.894481 18 1 0 0.245692 -1.030999 -0.354964 19 1 0 -0.987598 0.205580 -0.379842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531419 0.000000 3 C 2.509219 1.527381 0.000000 4 C 2.963607 2.508813 1.530433 0.000000 5 C 2.553345 2.936159 2.595853 1.543735 0.000000 6 C 1.505081 2.546460 2.882074 2.515542 1.384346 7 C 2.545664 3.899161 4.364310 3.908817 2.498360 8 H 2.854189 4.326540 4.783486 4.546115 3.234810 9 H 2.857016 4.204378 4.964722 4.593649 3.269067 10 H 3.469236 4.667852 4.881112 4.102346 2.563173 11 O 3.757576 4.203044 3.719445 2.385238 1.279433 12 H 3.547006 2.885439 2.168305 1.099618 2.152453 13 H 3.873810 3.458845 2.176067 1.095439 2.133317 14 H 2.727198 2.148041 1.098580 2.161781 2.952731 15 H 3.472714 2.176088 1.099432 2.180561 3.533824 16 H 2.159787 1.097984 2.148787 2.726703 3.175771 17 H 2.175199 1.098750 2.176601 3.472364 3.989562 18 H 1.113281 2.155784 2.901444 3.589797 3.214434 19 H 1.105331 2.155001 3.450740 3.879233 3.353101 6 7 8 9 10 6 C 0.000000 7 C 1.499991 0.000000 8 H 2.181757 1.106964 0.000000 9 H 2.180946 1.105436 1.760962 0.000000 10 H 2.130207 1.092000 1.777412 1.779628 0.000000 11 O 2.380922 2.911527 3.669425 3.702758 2.452907 12 H 3.122870 4.456410 5.256735 4.961902 4.586774 13 H 3.296748 4.555075 5.093678 5.374387 4.574754 14 H 3.123175 4.473403 4.650637 5.212057 5.004886 15 H 3.939369 5.433542 5.878676 5.980701 5.925874 16 H 2.911544 4.201628 4.835567 4.309277 4.895550 17 H 3.480234 4.712402 4.972001 4.945858 5.579351 18 H 2.177730 2.917752 2.793037 3.352077 3.877289 19 H 2.151513 2.714736 3.038253 2.579610 3.732749 11 12 13 14 15 11 O 0.000000 12 H 2.754838 0.000000 13 H 2.518522 1.751177 0.000000 14 H 4.009490 3.061388 2.435703 0.000000 15 H 4.550605 2.443761 2.590939 1.761090 0.000000 16 H 4.341879 2.670483 3.773390 3.051366 2.520503 17 H 5.264034 3.846306 4.316565 2.515439 2.488866 18 H 4.359174 4.362963 4.316555 2.690301 3.847260 19 H 4.462240 4.267144 4.862872 3.770906 4.300647 16 17 18 19 16 H 0.000000 17 H 1.765963 0.000000 18 H 3.047946 2.391037 0.000000 19 H 2.405921 2.553330 1.746640 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.342177 -1.522142 0.050182 2 6 0 -1.711138 -0.952954 -0.333505 3 6 0 -1.937914 0.389570 0.358661 4 6 0 -0.863169 1.392999 -0.065930 5 6 0 0.583809 0.855507 -0.044163 6 6 0 0.775027 -0.514844 0.000420 7 6 0 2.163813 -1.075637 0.082619 8 1 0 2.341149 -1.645249 1.015069 9 1 0 2.391403 -1.777928 -0.740169 10 1 0 2.889530 -0.260539 0.044992 11 8 0 1.494659 1.753314 -0.079418 12 1 0 -1.071423 1.759409 -1.081575 13 1 0 -0.878780 2.277554 0.580062 14 1 0 -1.889508 0.237469 1.445584 15 1 0 -2.944205 0.775846 0.142050 16 1 0 -1.750230 -0.801062 -1.420230 17 1 0 -2.508826 -1.664604 -0.079539 18 1 0 -0.430329 -1.989073 1.056959 19 1 0 -0.115558 -2.373330 -0.617560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8455864 2.0200000 1.2512903 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.9060475663 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 7.91D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000196 0.000081 0.000056 Ang= -0.03 deg. 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(RB3LYP) = -348.719364272 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423479 -0.000202190 0.000000434 2 6 -0.000078026 0.000046933 0.000044367 3 6 0.000064072 -0.000197673 0.000166257 4 6 0.000202622 0.000236904 -0.000194880 5 6 0.000007788 -0.000356337 0.000172102 6 6 0.000296187 0.000137122 -0.000118235 7 6 0.000043236 -0.000010089 -0.000193565 8 1 -0.000024320 0.000060307 0.000086713 9 1 0.000017770 0.000000170 0.000014948 10 1 -0.000044781 -0.000024212 0.000027261 11 8 -0.000089952 0.000189288 0.000076294 12 1 -0.000013308 -0.000035827 -0.000033625 13 1 -0.000086427 -0.000024637 -0.000050107 14 1 -0.000063782 0.000122817 -0.000021891 15 1 0.000022725 -0.000003174 0.000013139 16 1 0.000107478 -0.000054640 -0.000087169 17 1 -0.000064442 -0.000005901 -0.000000873 18 1 0.000082185 0.000097167 0.000093273 19 1 0.000044455 0.000023974 0.000005557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423479 RMS 0.000126056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264887 RMS 0.000058035 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.92D-06 DEPred=-9.47D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 1.3414D+00 1.0914D-01 Trust test= 8.36D-01 RLast= 3.64D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00340 0.00532 0.00681 0.00874 0.01375 Eigenvalues --- 0.02544 0.02883 0.03523 0.04180 0.04373 Eigenvalues --- 0.04898 0.05094 0.05639 0.05996 0.06921 Eigenvalues --- 0.07191 0.07361 0.07914 0.08067 0.09359 Eigenvalues --- 0.09798 0.09941 0.12149 0.12360 0.15364 Eigenvalues --- 0.16041 0.16171 0.18558 0.18763 0.21519 Eigenvalues --- 0.24706 0.26152 0.27579 0.28335 0.28525 Eigenvalues --- 0.29816 0.31194 0.31815 0.31913 0.31928 Eigenvalues --- 0.31952 0.32004 0.32042 0.32136 0.32165 Eigenvalues --- 0.32217 0.32256 0.32661 0.35993 0.48850 Eigenvalues --- 0.65278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.16414360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40454 -0.18893 -0.31595 0.10034 Iteration 1 RMS(Cart)= 0.00228776 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89396 0.00004 -0.00028 0.00034 0.00007 2.89403 R2 2.84419 0.00026 -0.00071 0.00122 0.00051 2.84470 R3 2.10380 -0.00010 0.00034 -0.00054 -0.00020 2.10360 R4 2.08877 -0.00004 0.00048 -0.00043 0.00005 2.08883 R5 2.88633 0.00013 -0.00123 0.00147 0.00025 2.88658 R6 2.07489 -0.00013 0.00001 -0.00034 -0.00033 2.07456 R7 2.07634 0.00004 -0.00018 0.00035 0.00018 2.07651 R8 2.89210 0.00012 -0.00035 0.00066 0.00031 2.89241 R9 2.07602 -0.00012 -0.00000 -0.00031 -0.00032 2.07570 R10 2.07763 0.00001 0.00015 0.00003 0.00017 2.07780 R11 2.91724 -0.00022 0.00032 -0.00110 -0.00079 2.91645 R12 2.07798 -0.00004 -0.00016 0.00001 -0.00015 2.07783 R13 2.07008 -0.00009 -0.00002 -0.00011 -0.00013 2.06995 R14 2.61604 -0.00005 0.00052 -0.00076 -0.00025 2.61579 R15 2.41778 0.00004 -0.00008 0.00040 0.00032 2.41810 R16 2.83457 0.00007 -0.00025 0.00049 0.00024 2.83481 R17 2.09186 -0.00010 -0.00009 -0.00022 -0.00031 2.09155 R18 2.08897 -0.00002 0.00004 -0.00006 -0.00002 2.08895 R19 2.06358 -0.00005 -0.00023 0.00011 -0.00012 2.06346 A1 1.98943 -0.00004 -0.00060 -0.00016 -0.00073 1.98870 A2 1.88776 -0.00003 0.00021 -0.00058 -0.00037 1.88739 A3 1.89456 0.00004 -0.00082 0.00118 0.00035 1.89491 A4 1.94914 0.00002 0.00055 -0.00051 0.00004 1.94917 A5 1.92114 -0.00001 0.00139 -0.00120 0.00018 1.92132 A6 1.81272 0.00004 -0.00080 0.00147 0.00066 1.81338 A7 1.92397 0.00002 -0.00082 0.00063 -0.00017 1.92380 A8 1.90839 -0.00003 0.00092 -0.00140 -0.00047 1.90792 A9 1.92873 -0.00002 0.00010 0.00009 0.00017 1.92890 A10 1.89826 -0.00001 0.00035 -0.00061 -0.00026 1.89800 A11 1.93560 0.00002 -0.00081 0.00132 0.00050 1.93610 A12 1.86766 0.00002 0.00033 -0.00012 0.00021 1.86787 A13 1.92443 -0.00006 -0.00045 0.00014 -0.00029 1.92414 A14 1.89666 0.00000 0.00016 -0.00046 -0.00031 1.89635 A15 1.93417 0.00004 -0.00106 0.00140 0.00033 1.93451 A16 1.91168 0.00001 0.00078 -0.00096 -0.00018 1.91151 A17 1.93664 0.00001 0.00075 -0.00046 0.00028 1.93693 A18 1.85866 0.00001 -0.00016 0.00030 0.00015 1.85881 A19 2.01091 0.00003 0.00082 -0.00055 0.00028 2.01119 A20 1.91954 -0.00004 0.00113 -0.00103 0.00010 1.91964 A21 1.93459 0.00002 -0.00032 0.00038 0.00006 1.93465 A22 1.88237 -0.00000 -0.00121 0.00048 -0.00073 1.88164 A23 1.86105 -0.00003 -0.00021 0.00031 0.00010 1.86114 A24 1.84721 0.00003 -0.00036 0.00053 0.00017 1.84738 A25 2.06528 0.00012 -0.00112 0.00189 0.00076 2.06605 A26 2.00709 -0.00011 -0.00030 -0.00027 -0.00056 2.00653 A27 2.21078 -0.00001 0.00141 -0.00162 -0.00021 2.21057 A28 2.16643 -0.00007 0.00043 -0.00072 -0.00029 2.16614 A29 2.02109 0.00003 0.00017 0.00025 0.00042 2.02151 A30 2.09409 0.00004 -0.00041 0.00051 0.00011 2.09420 A31 1.96802 -0.00005 0.00050 -0.00069 -0.00018 1.96784 A32 1.96855 -0.00001 -0.00038 -0.00000 -0.00038 1.96817 A33 1.91172 0.00000 -0.00001 0.00011 0.00010 1.91182 A34 1.84115 0.00002 -0.00024 0.00040 0.00016 1.84131 A35 1.88247 0.00003 -0.00000 0.00032 0.00032 1.88279 A36 1.88782 0.00000 0.00013 -0.00010 0.00003 1.88784 D1 -0.78951 0.00001 -0.00296 0.00115 -0.00181 -0.79132 D2 1.29648 -0.00001 -0.00246 -0.00007 -0.00253 1.29396 D3 -2.93532 -0.00002 -0.00144 -0.00101 -0.00245 -2.93777 D4 1.38953 -0.00003 -0.00249 -0.00007 -0.00256 1.38697 D5 -2.80766 -0.00005 -0.00199 -0.00130 -0.00328 -2.81094 D6 -0.75627 -0.00006 -0.00097 -0.00223 -0.00320 -0.75948 D7 -2.93736 0.00002 -0.00373 0.00193 -0.00180 -2.93916 D8 -0.85137 0.00000 -0.00322 0.00070 -0.00252 -0.85389 D9 1.20002 -0.00001 -0.00221 -0.00023 -0.00244 1.19758 D10 0.27677 -0.00004 -0.00030 -0.00113 -0.00143 0.27534 D11 -2.92528 -0.00000 0.00361 -0.00019 0.00341 -2.92187 D12 -1.86917 0.00002 -0.00057 0.00017 -0.00041 -1.86958 D13 1.21196 0.00006 0.00334 0.00110 0.00444 1.21640 D14 2.41008 -0.00003 -0.00075 -0.00060 -0.00135 2.40872 D15 -0.79197 0.00001 0.00316 0.00033 0.00349 -0.78848 D16 1.05476 -0.00001 0.00214 -0.00099 0.00115 1.05591 D17 -1.04069 0.00002 0.00134 0.00038 0.00173 -1.03896 D18 -3.07724 -0.00001 0.00204 -0.00051 0.00154 -3.07570 D19 -1.03737 0.00002 0.00128 0.00071 0.00199 -1.03538 D20 -3.13281 0.00005 0.00048 0.00209 0.00257 -3.13024 D21 1.11381 0.00002 0.00118 0.00120 0.00238 1.11620 D22 -3.08664 -0.00000 0.00114 0.00045 0.00160 -3.08505 D23 1.10110 0.00002 0.00035 0.00183 0.00218 1.10327 D24 -0.93546 -0.00001 0.00104 0.00094 0.00199 -0.93347 D25 -0.80810 0.00001 0.00138 0.00122 0.00261 -0.80550 D26 1.32340 -0.00000 0.00126 0.00066 0.00192 1.32532 D27 -2.92316 0.00002 0.00131 0.00091 0.00222 -2.92094 D28 1.27825 -0.00002 0.00180 0.00014 0.00194 1.28020 D29 -2.87343 -0.00003 0.00168 -0.00043 0.00125 -2.87217 D30 -0.83680 -0.00001 0.00173 -0.00017 0.00156 -0.83524 D31 -2.95785 -0.00000 0.00253 -0.00035 0.00218 -2.95567 D32 -0.82635 -0.00002 0.00241 -0.00092 0.00150 -0.82485 D33 1.21028 0.00000 0.00247 -0.00066 0.00180 1.21208 D34 0.28970 -0.00001 -0.00467 -0.00076 -0.00543 0.28427 D35 -2.85989 -0.00009 -0.00494 -0.00171 -0.00665 -2.86654 D36 -1.86165 0.00003 -0.00578 0.00059 -0.00518 -1.86683 D37 1.27194 -0.00006 -0.00605 -0.00035 -0.00641 1.26554 D38 2.44421 0.00001 -0.00469 -0.00039 -0.00508 2.43912 D39 -0.70538 -0.00007 -0.00497 -0.00134 -0.00631 -0.71169 D40 -0.01678 0.00004 0.00415 0.00088 0.00503 -0.01175 D41 -3.09552 0.00000 0.00007 -0.00008 -0.00001 -3.09554 D42 3.13385 0.00013 0.00448 0.00194 0.00642 3.14027 D43 0.05510 0.00010 0.00040 0.00098 0.00138 0.05648 D44 -1.03801 -0.00000 -0.00232 0.00072 -0.00160 -1.03961 D45 1.04535 -0.00002 -0.00255 0.00075 -0.00180 1.04355 D46 -3.13436 -0.00002 -0.00264 0.00069 -0.00195 -3.13631 D47 2.04580 0.00003 0.00145 0.00157 0.00302 2.04882 D48 -2.15402 0.00002 0.00122 0.00159 0.00282 -2.15120 D49 -0.05054 0.00001 0.00113 0.00154 0.00267 -0.04788 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009310 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-2.053611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035251 0.004512 -0.009985 2 6 0 0.006176 0.004131 1.521194 3 6 0 1.429112 0.021040 2.076404 4 6 0 2.164651 1.279739 1.610153 5 6 0 2.016365 1.610751 0.110061 6 6 0 1.002030 0.994680 -0.602426 7 6 0 0.861504 1.244319 -2.074934 8 1 0 0.996296 0.326966 -2.679335 9 1 0 -0.135486 1.635040 -2.349365 10 1 0 1.611652 1.970150 -2.395514 11 8 0 2.863768 2.455814 -0.342881 12 1 0 1.817507 2.151776 2.182893 13 1 0 3.238858 1.199665 1.808920 14 1 0 1.958853 -0.869683 1.712403 15 1 0 1.421620 -0.046741 3.173811 16 1 0 -0.521121 0.899815 1.874593 17 1 0 -0.550969 -0.865843 1.895615 18 1 0 0.247520 -1.033060 -0.352837 19 1 0 -0.986725 0.203043 -0.381429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531455 0.000000 3 C 2.509211 1.527512 0.000000 4 C 2.964017 2.508806 1.530598 0.000000 5 C 2.553278 2.934857 2.595872 1.543319 0.000000 6 C 1.505351 2.546110 2.882100 2.515641 1.384216 7 C 2.546336 3.898947 4.364882 3.908877 2.498436 8 H 2.855348 4.327702 4.785183 4.546707 3.235641 9 H 2.856654 4.202519 4.963909 4.592892 3.268001 10 H 3.469802 4.667268 4.881639 4.102176 2.563370 11 O 3.757686 4.201352 3.720121 2.384588 1.279601 12 H 3.549069 2.886372 2.168461 1.099540 2.151485 13 H 3.872970 3.458659 2.176208 1.095372 2.132979 14 H 2.726002 2.147804 1.098413 2.161672 2.953534 15 H 3.472924 2.176513 1.099524 2.180979 3.533775 16 H 2.159340 1.097808 2.148577 2.725371 3.171410 17 H 2.175427 1.098843 2.177147 3.472695 3.989101 18 H 1.113176 2.155459 2.899741 3.588560 3.214471 19 H 1.105360 2.155317 3.451135 3.880315 3.352872 6 7 8 9 10 6 C 0.000000 7 C 1.500116 0.000000 8 H 2.181611 1.106800 0.000000 9 H 2.180780 1.105425 1.760929 0.000000 10 H 2.130340 1.091936 1.777434 1.779584 0.000000 11 O 2.380828 2.911493 3.671303 3.700699 2.452951 12 H 3.124400 4.457187 5.257907 4.962113 4.586631 13 H 3.295452 4.553913 5.092654 5.372809 4.573698 14 H 3.122466 4.474048 4.652510 5.211321 5.006016 15 H 3.939616 5.434141 5.880466 5.979836 5.926327 16 H 2.909400 4.198702 4.834146 4.304775 4.891641 17 H 3.480454 4.713080 4.974635 4.944381 5.579747 18 H 2.177914 2.920454 2.796950 3.354337 3.879776 19 H 2.151901 2.714436 3.037779 2.578371 3.732395 11 12 13 14 15 11 O 0.000000 12 H 2.750752 0.000000 13 H 2.519692 1.751173 0.000000 14 H 4.012729 3.061136 2.435145 0.000000 15 H 4.550791 2.443792 2.592067 1.761126 0.000000 16 H 4.335412 2.670513 3.772488 3.050853 2.521543 17 H 5.263526 3.846847 4.317016 2.516504 2.489141 18 H 4.360859 4.363252 4.313508 2.687112 3.845592 19 H 4.461251 4.270483 4.862759 3.769789 4.301423 16 17 18 19 16 H 0.000000 17 H 1.766036 0.000000 18 H 3.047664 2.391878 0.000000 19 H 2.406639 2.552906 1.747034 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.341890 -1.522600 0.050295 2 6 0 -1.709879 -0.952854 -0.336165 3 6 0 -1.938681 0.388304 0.358266 4 6 0 -0.863457 1.392976 -0.062754 5 6 0 0.583081 0.855411 -0.043083 6 6 0 0.775184 -0.514632 0.003097 7 6 0 2.164522 -1.074679 0.083312 8 1 0 2.342839 -1.645309 1.014757 9 1 0 2.391377 -1.775802 -0.740659 10 1 0 2.889724 -0.259204 0.045789 11 8 0 1.493621 1.753582 -0.082892 12 1 0 -1.071098 1.762634 -1.077262 13 1 0 -0.878941 2.275344 0.586111 14 1 0 -1.891482 0.233916 1.444750 15 1 0 -2.944964 0.774563 0.141123 16 1 0 -1.745124 -0.798257 -1.422462 17 1 0 -2.508307 -1.665374 -0.086595 18 1 0 -0.432583 -1.989096 1.056932 19 1 0 -0.113687 -2.373631 -0.617154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8455409 2.0200576 1.2514570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.9121329001 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 7.86D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000169 0.000101 -0.000193 Ang= -0.03 deg. 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(RB3LYP) = -348.719367346 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186397 -0.000209605 0.000005332 2 6 -0.000059494 0.000009597 0.000032843 3 6 0.000010560 -0.000146073 0.000131425 4 6 0.000062406 0.000130675 -0.000085870 5 6 0.000031855 -0.000021536 0.000047380 6 6 0.000129839 0.000101152 -0.000109036 7 6 -0.000016396 -0.000031430 -0.000050366 8 1 -0.000018341 0.000019655 0.000036217 9 1 0.000011619 0.000012776 -0.000018591 10 1 -0.000018291 -0.000004268 0.000026511 11 8 -0.000033455 0.000016436 0.000042986 12 1 -0.000001694 -0.000016453 0.000012569 13 1 -0.000043649 -0.000018376 -0.000021112 14 1 -0.000012360 0.000024703 -0.000020341 15 1 0.000015863 0.000020579 -0.000056699 16 1 0.000023221 0.000007290 -0.000024591 17 1 -0.000003762 0.000023479 -0.000012911 18 1 0.000009576 0.000052799 0.000050466 19 1 0.000098901 0.000028601 0.000013789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209605 RMS 0.000063561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156155 RMS 0.000028830 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.07D-06 DEPred=-2.05D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.3414D+00 6.6395D-02 Trust test= 1.50D+00 RLast= 2.21D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00497 0.00670 0.00778 0.01370 Eigenvalues --- 0.02524 0.02925 0.03521 0.04242 0.04426 Eigenvalues --- 0.04869 0.05081 0.05623 0.05963 0.06939 Eigenvalues --- 0.07190 0.07392 0.07913 0.08097 0.09368 Eigenvalues --- 0.09784 0.10009 0.12257 0.12514 0.15264 Eigenvalues --- 0.16054 0.16295 0.18527 0.18760 0.20941 Eigenvalues --- 0.24797 0.26130 0.27025 0.28324 0.28407 Eigenvalues --- 0.29826 0.31183 0.31811 0.31924 0.31931 Eigenvalues --- 0.31990 0.32040 0.32126 0.32164 0.32208 Eigenvalues --- 0.32222 0.32407 0.33001 0.35100 0.48870 Eigenvalues --- 0.65185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.30705111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55866 -0.46499 -0.10443 -0.00608 0.01684 Iteration 1 RMS(Cart)= 0.00163783 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89403 0.00001 -0.00001 0.00000 -0.00001 2.89403 R2 2.84470 0.00016 0.00037 0.00023 0.00060 2.84530 R3 2.10360 -0.00006 -0.00011 -0.00012 -0.00023 2.10336 R4 2.08883 -0.00009 0.00004 -0.00034 -0.00030 2.08853 R5 2.88658 0.00004 0.00001 0.00010 0.00011 2.88669 R6 2.07456 -0.00001 -0.00024 0.00017 -0.00007 2.07449 R7 2.07651 -0.00002 0.00008 -0.00012 -0.00004 2.07648 R8 2.89241 0.00009 0.00023 0.00016 0.00039 2.89280 R9 2.07570 -0.00002 -0.00023 0.00015 -0.00009 2.07561 R10 2.07780 -0.00006 0.00011 -0.00028 -0.00017 2.07763 R11 2.91645 -0.00006 -0.00047 0.00017 -0.00030 2.91615 R12 2.07783 -0.00001 -0.00015 0.00011 -0.00004 2.07779 R13 2.06995 -0.00005 -0.00011 -0.00003 -0.00014 2.06981 R14 2.61579 0.00002 -0.00005 0.00004 -0.00000 2.61579 R15 2.41810 -0.00003 0.00023 -0.00020 0.00003 2.41813 R16 2.83481 0.00001 0.00011 -0.00003 0.00008 2.83489 R17 2.09155 -0.00004 -0.00021 0.00001 -0.00020 2.09135 R18 2.08895 -0.00000 -0.00003 0.00005 0.00002 2.08897 R19 2.06346 -0.00002 -0.00013 0.00005 -0.00008 2.06338 A1 1.98870 0.00000 -0.00061 0.00007 -0.00053 1.98816 A2 1.88739 -0.00002 -0.00023 0.00015 -0.00008 1.88730 A3 1.89491 0.00002 0.00018 0.00001 0.00019 1.89510 A4 1.94917 0.00003 0.00006 0.00042 0.00049 1.94966 A5 1.92132 -0.00004 0.00029 -0.00079 -0.00051 1.92081 A6 1.81338 0.00002 0.00040 0.00015 0.00055 1.81393 A7 1.92380 -0.00001 -0.00031 -0.00025 -0.00055 1.92325 A8 1.90792 -0.00000 -0.00017 -0.00001 -0.00017 1.90774 A9 1.92890 -0.00001 0.00013 -0.00001 0.00012 1.92902 A10 1.89800 0.00001 -0.00014 0.00015 0.00001 1.89801 A11 1.93610 0.00001 0.00028 0.00007 0.00035 1.93644 A12 1.86787 0.00000 0.00021 0.00006 0.00027 1.86814 A13 1.92414 -0.00003 -0.00036 -0.00014 -0.00050 1.92364 A14 1.89635 0.00000 -0.00019 0.00009 -0.00010 1.89625 A15 1.93451 0.00002 0.00014 0.00020 0.00035 1.93485 A16 1.91151 0.00001 -0.00005 0.00008 0.00004 1.91154 A17 1.93693 -0.00001 0.00031 -0.00035 -0.00004 1.93688 A18 1.85881 0.00001 0.00015 0.00014 0.00028 1.85909 A19 2.01119 0.00003 0.00026 0.00002 0.00028 2.01147 A20 1.91964 -0.00003 0.00006 -0.00008 -0.00002 1.91962 A21 1.93465 -0.00001 0.00004 -0.00023 -0.00018 1.93447 A22 1.88164 0.00001 -0.00064 0.00057 -0.00007 1.88157 A23 1.86114 -0.00002 0.00012 -0.00023 -0.00011 1.86103 A24 1.84738 0.00001 0.00013 -0.00004 0.00009 1.84747 A25 2.06605 0.00002 0.00030 -0.00006 0.00023 2.06628 A26 2.00653 -0.00004 -0.00040 0.00011 -0.00029 2.00623 A27 2.21057 0.00002 0.00011 -0.00005 0.00006 2.21063 A28 2.16614 -0.00004 -0.00015 -0.00013 -0.00029 2.16586 A29 2.02151 -0.00001 0.00022 -0.00004 0.00018 2.02170 A30 2.09420 0.00004 0.00006 0.00017 0.00023 2.09443 A31 1.96784 -0.00002 -0.00005 -0.00009 -0.00014 1.96770 A32 1.96817 0.00004 -0.00028 0.00043 0.00016 1.96833 A33 1.91182 -0.00003 0.00005 -0.00026 -0.00021 1.91161 A34 1.84131 -0.00000 0.00006 0.00001 0.00006 1.84138 A35 1.88279 0.00003 0.00022 0.00006 0.00029 1.88307 A36 1.88784 -0.00001 0.00002 -0.00016 -0.00014 1.88770 D1 -0.79132 -0.00003 -0.00183 -0.00057 -0.00240 -0.79372 D2 1.29396 -0.00003 -0.00229 -0.00054 -0.00283 1.29113 D3 -2.93777 -0.00003 -0.00206 -0.00048 -0.00254 -2.94030 D4 1.38697 -0.00001 -0.00235 0.00015 -0.00220 1.38477 D5 -2.81094 -0.00001 -0.00281 0.00018 -0.00263 -2.81357 D6 -0.75948 -0.00001 -0.00258 0.00024 -0.00234 -0.76182 D7 -2.93916 0.00001 -0.00191 0.00040 -0.00151 -2.94067 D8 -0.85389 0.00001 -0.00238 0.00043 -0.00194 -0.85583 D9 1.19758 0.00001 -0.00214 0.00049 -0.00165 1.19593 D10 0.27534 -0.00000 -0.00075 0.00061 -0.00013 0.27521 D11 -2.92187 0.00001 0.00204 0.00057 0.00260 -2.91927 D12 -1.86958 0.00001 -0.00003 0.00002 -0.00000 -1.86958 D13 1.21640 0.00002 0.00275 -0.00002 0.00273 1.21913 D14 2.40872 -0.00001 -0.00073 0.00007 -0.00065 2.40807 D15 -0.78848 0.00001 0.00206 0.00003 0.00208 -0.78640 D16 1.05591 0.00001 0.00134 0.00038 0.00172 1.05762 D17 -1.03896 0.00001 0.00173 0.00030 0.00203 -1.03693 D18 -3.07570 -0.00001 0.00158 -0.00003 0.00155 -3.07415 D19 -1.03538 0.00002 0.00181 0.00044 0.00225 -1.03312 D20 -3.13024 0.00002 0.00220 0.00037 0.00257 -3.12767 D21 1.11620 -0.00000 0.00206 0.00003 0.00209 1.11829 D22 -3.08505 0.00001 0.00148 0.00024 0.00172 -3.08332 D23 1.10327 0.00001 0.00187 0.00017 0.00204 1.10531 D24 -0.93347 -0.00001 0.00172 -0.00017 0.00156 -0.93191 D25 -0.80550 -0.00001 0.00155 -0.00032 0.00123 -0.80427 D26 1.32532 0.00001 0.00094 0.00039 0.00133 1.32664 D27 -2.92094 -0.00000 0.00116 0.00015 0.00131 -2.91962 D28 1.28020 -0.00002 0.00107 -0.00024 0.00082 1.28102 D29 -2.87217 0.00000 0.00046 0.00046 0.00092 -2.87125 D30 -0.83524 -0.00001 0.00068 0.00023 0.00091 -0.83433 D31 -2.95567 -0.00001 0.00141 -0.00024 0.00117 -2.95450 D32 -0.82485 0.00001 0.00080 0.00047 0.00127 -0.82358 D33 1.21208 -0.00000 0.00102 0.00024 0.00126 1.21334 D34 0.28427 -0.00001 -0.00386 0.00029 -0.00356 0.28071 D35 -2.86654 -0.00001 -0.00367 0.00026 -0.00342 -2.86996 D36 -1.86683 -0.00000 -0.00362 -0.00006 -0.00368 -1.87051 D37 1.26554 -0.00001 -0.00344 -0.00010 -0.00353 1.26200 D38 2.43912 -0.00001 -0.00353 -0.00017 -0.00370 2.43542 D39 -0.71169 -0.00002 -0.00335 -0.00020 -0.00355 -0.71525 D40 -0.01175 0.00002 0.00358 -0.00043 0.00315 -0.00860 D41 -3.09554 0.00001 0.00069 -0.00038 0.00031 -3.09522 D42 3.14027 0.00003 0.00338 -0.00039 0.00299 -3.13993 D43 0.05648 0.00002 0.00049 -0.00034 0.00015 0.05663 D44 -1.03961 -0.00000 -0.00093 0.00068 -0.00026 -1.03987 D45 1.04355 0.00001 -0.00110 0.00093 -0.00016 1.04339 D46 -3.13631 -0.00000 -0.00122 0.00083 -0.00039 -3.13669 D47 2.04882 0.00001 0.00171 0.00062 0.00234 2.05116 D48 -2.15120 0.00001 0.00155 0.00088 0.00243 -2.14877 D49 -0.04788 0.00001 0.00143 0.00078 0.00221 -0.04567 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006084 0.001800 NO RMS Displacement 0.001638 0.001200 NO Predicted change in Energy=-6.527399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035991 0.003119 -0.010047 2 6 0 0.005888 0.005042 1.521108 3 6 0 1.428839 0.020627 2.076482 4 6 0 2.165010 1.279122 1.610003 5 6 0 2.015537 1.611392 0.110470 6 6 0 1.002704 0.993684 -0.602732 7 6 0 0.861431 1.244310 -2.075046 8 1 0 0.996022 0.327383 -2.679946 9 1 0 -0.135656 1.635227 -2.348885 10 1 0 1.611322 1.970510 -2.395251 11 8 0 2.860943 2.459033 -0.341433 12 1 0 1.819337 2.151095 2.183688 13 1 0 3.239286 1.197810 1.807470 14 1 0 1.957819 -0.870349 1.712130 15 1 0 1.421551 -0.047086 3.173806 16 1 0 -0.519915 0.902290 1.872646 17 1 0 -0.552911 -0.863405 1.896553 18 1 0 0.249185 -1.034738 -0.351057 19 1 0 -0.985521 0.201047 -0.382619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531452 0.000000 3 C 2.508772 1.527571 0.000000 4 C 2.964029 2.508583 1.530803 0.000000 5 C 2.553365 2.934101 2.596142 1.543161 0.000000 6 C 1.505666 2.545929 2.882121 2.515676 1.384215 7 C 2.546788 3.898726 4.365151 3.908979 2.498638 8 H 2.855725 4.328178 4.785920 4.547087 3.236435 9 H 2.857167 4.201712 4.963713 4.592675 3.267511 10 H 3.470085 4.666728 4.881776 4.102030 2.563395 11 O 3.757883 4.200294 3.720626 2.384243 1.279618 12 H 3.550578 2.886721 2.168612 1.099519 2.151280 13 H 3.871919 3.458260 2.176200 1.095297 2.132702 14 H 2.724383 2.147751 1.098367 2.161846 2.954265 15 H 3.472639 2.176748 1.099436 2.181063 3.533751 16 H 2.159183 1.097771 2.148609 2.723932 3.168060 17 H 2.175498 1.098824 2.177434 3.472697 3.988939 18 H 1.113053 2.155305 2.897987 3.587491 3.214811 19 H 1.105202 2.155339 3.450922 3.880545 3.352396 6 7 8 9 10 6 C 0.000000 7 C 1.500160 0.000000 8 H 2.181471 1.106695 0.000000 9 H 2.180938 1.105434 1.760895 0.000000 10 H 2.130194 1.091894 1.777501 1.779464 0.000000 11 O 2.380877 2.911875 3.672942 3.699746 2.453238 12 H 3.125800 4.458325 5.259154 4.963097 4.587217 13 H 3.294395 4.553053 5.091835 5.371857 4.572767 14 H 3.121770 4.473986 4.652950 5.210795 5.006108 15 H 3.939655 5.434326 5.881132 5.979564 5.926306 16 H 2.907614 4.196352 4.832667 4.301880 4.888579 17 H 3.480681 4.713430 4.976093 4.943784 5.579835 18 H 2.178446 2.922506 2.799439 3.356804 3.881450 19 H 2.151688 2.713658 3.036475 2.577857 3.731659 11 12 13 14 15 11 O 0.000000 12 H 2.748818 0.000000 13 H 2.520240 1.751156 0.000000 14 H 4.014665 3.061155 2.434857 0.000000 15 H 4.550757 2.443475 2.592451 1.761205 0.000000 16 H 4.330796 2.669900 3.771362 3.050767 2.522622 17 H 5.263228 3.846716 4.317094 2.517504 2.489228 18 H 4.362087 4.363467 4.310942 2.683877 3.843770 19 H 4.460435 4.272686 4.861997 3.768171 4.301596 16 17 18 19 16 H 0.000000 17 H 1.766165 0.000000 18 H 3.047695 2.392585 0.000000 19 H 2.407228 2.552417 1.747186 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.341908 -1.522755 0.050716 2 6 0 -1.709042 -0.952646 -0.338215 3 6 0 -1.939111 0.387293 0.358277 4 6 0 -0.863673 1.392857 -0.060809 5 6 0 0.582778 0.855456 -0.042784 6 6 0 0.775358 -0.514478 0.004600 7 6 0 2.164879 -1.074351 0.083681 8 1 0 2.343489 -1.645907 1.014378 9 1 0 2.391769 -1.774459 -0.741155 10 1 0 2.889707 -0.258578 0.046662 11 8 0 1.492950 1.753923 -0.084826 12 1 0 -1.071547 1.764853 -1.074391 13 1 0 -0.878964 2.273607 0.590129 14 1 0 -1.892285 0.231108 1.444474 15 1 0 -2.945237 0.773704 0.141124 16 1 0 -1.741263 -0.795896 -1.424260 17 1 0 -2.508006 -1.665708 -0.092017 18 1 0 -0.434535 -1.988848 1.057227 19 1 0 -0.112408 -2.373518 -0.616369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8453666 2.0200873 1.2515810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.9149759684 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 7.83D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 0.000070 -0.000114 Ang= -0.02 deg. 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(RB3LYP) = -348.719368059 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042124 -0.000045502 0.000013660 2 6 -0.000008261 -0.000024147 -0.000001208 3 6 -0.000017805 -0.000022628 0.000040075 4 6 -0.000001294 0.000027414 -0.000013774 5 6 0.000015380 0.000012711 -0.000013360 6 6 0.000024956 0.000033120 -0.000041807 7 6 -0.000014095 -0.000025201 0.000025308 8 1 -0.000008148 -0.000001116 0.000001501 9 1 0.000003025 0.000011224 -0.000010974 10 1 0.000005983 0.000007073 0.000000954 11 8 -0.000007358 -0.000008903 0.000002664 12 1 0.000001489 -0.000011486 0.000014380 13 1 0.000008631 -0.000001612 0.000001739 14 1 -0.000001696 0.000000615 -0.000005288 15 1 0.000012499 0.000013503 -0.000016718 16 1 -0.000001185 0.000003237 -0.000002175 17 1 0.000002306 0.000005133 -0.000002940 18 1 0.000001143 0.000017709 0.000015546 19 1 0.000026552 0.000008857 -0.000007582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045502 RMS 0.000017095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036483 RMS 0.000008278 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.13D-07 DEPred=-6.53D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.51D-02 DXMaxT set to 7.98D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00499 0.00649 0.00827 0.01375 Eigenvalues --- 0.02520 0.02925 0.03535 0.04242 0.04440 Eigenvalues --- 0.04866 0.05082 0.05602 0.05974 0.06942 Eigenvalues --- 0.07188 0.07399 0.07913 0.08066 0.09348 Eigenvalues --- 0.09778 0.09984 0.12079 0.12356 0.15291 Eigenvalues --- 0.16006 0.16168 0.18521 0.18802 0.20714 Eigenvalues --- 0.24785 0.26107 0.27038 0.28179 0.28412 Eigenvalues --- 0.29702 0.30730 0.31843 0.31923 0.31932 Eigenvalues --- 0.32000 0.32061 0.32109 0.32150 0.32202 Eigenvalues --- 0.32247 0.32286 0.32882 0.35211 0.48895 Eigenvalues --- 0.65169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-6.88053791D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19934 -0.19230 -0.05273 0.02735 0.02975 RFO-DIIS coefs: -0.01142 Iteration 1 RMS(Cart)= 0.00030024 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89403 -0.00000 0.00003 -0.00003 -0.00000 2.89402 R2 2.84530 0.00004 0.00017 -0.00001 0.00017 2.84546 R3 2.10336 -0.00002 -0.00008 -0.00001 -0.00008 2.10328 R4 2.08853 -0.00002 -0.00010 0.00002 -0.00008 2.08844 R5 2.88669 0.00001 0.00015 -0.00011 0.00004 2.88673 R6 2.07449 0.00000 -0.00001 0.00001 0.00000 2.07449 R7 2.07648 -0.00001 0.00001 -0.00003 -0.00002 2.07646 R8 2.89280 0.00002 0.00010 0.00001 0.00012 2.89292 R9 2.07561 0.00000 -0.00001 0.00001 -0.00000 2.07561 R10 2.07763 -0.00002 -0.00005 -0.00002 -0.00007 2.07757 R11 2.91615 0.00001 -0.00009 0.00011 0.00002 2.91617 R12 2.07779 -0.00000 0.00001 -0.00002 -0.00001 2.07778 R13 2.06981 0.00001 -0.00002 0.00004 0.00002 2.06983 R14 2.61579 0.00000 -0.00006 0.00007 0.00001 2.61579 R15 2.41813 -0.00001 0.00001 -0.00004 -0.00004 2.41809 R16 2.83489 -0.00002 0.00004 -0.00010 -0.00006 2.83483 R17 2.09135 -0.00000 -0.00003 0.00001 -0.00002 2.09133 R18 2.08897 0.00000 0.00000 0.00001 0.00001 2.08898 R19 2.06338 0.00001 0.00001 0.00002 0.00003 2.06341 A1 1.98816 0.00001 -0.00003 0.00006 0.00002 1.98818 A2 1.88730 -0.00001 -0.00003 -0.00007 -0.00010 1.88721 A3 1.89510 0.00001 0.00012 0.00004 0.00016 1.89526 A4 1.94966 0.00000 0.00005 -0.00005 -0.00000 1.94966 A5 1.92081 -0.00002 -0.00025 0.00007 -0.00018 1.92063 A6 1.81393 0.00000 0.00018 -0.00007 0.00011 1.81404 A7 1.92325 -0.00001 -0.00001 -0.00006 -0.00007 1.92317 A8 1.90774 -0.00000 -0.00013 0.00010 -0.00003 1.90771 A9 1.92902 0.00000 0.00001 -0.00000 0.00001 1.92904 A10 1.89801 0.00000 -0.00003 0.00005 0.00002 1.89803 A11 1.93644 0.00000 0.00014 -0.00010 0.00004 1.93648 A12 1.86814 -0.00000 0.00001 0.00003 0.00004 1.86818 A13 1.92364 0.00000 -0.00003 0.00003 -0.00000 1.92364 A14 1.89625 -0.00000 -0.00003 -0.00002 -0.00006 1.89620 A15 1.93485 0.00001 0.00017 -0.00002 0.00015 1.93500 A16 1.91154 -0.00000 -0.00007 0.00005 -0.00002 1.91152 A17 1.93688 -0.00001 -0.00009 -0.00004 -0.00013 1.93675 A18 1.85909 0.00000 0.00006 0.00001 0.00007 1.85916 A19 2.01147 0.00000 -0.00003 0.00011 0.00008 2.01155 A20 1.91962 -0.00001 -0.00010 -0.00003 -0.00013 1.91949 A21 1.93447 -0.00000 -0.00001 -0.00004 -0.00005 1.93442 A22 1.88157 0.00001 0.00011 0.00003 0.00014 1.88172 A23 1.86103 -0.00000 -0.00001 -0.00002 -0.00003 1.86101 A24 1.84747 0.00000 0.00004 -0.00006 -0.00002 1.84745 A25 2.06628 -0.00001 0.00017 -0.00020 -0.00003 2.06626 A26 2.00623 0.00000 -0.00003 0.00003 0.00001 2.00624 A27 2.21063 0.00000 -0.00015 0.00017 0.00002 2.21065 A28 2.16586 -0.00000 -0.00010 0.00007 -0.00003 2.16582 A29 2.02170 -0.00001 0.00003 -0.00004 -0.00002 2.02168 A30 2.09443 0.00001 0.00008 -0.00003 0.00005 2.09448 A31 1.96770 -0.00000 -0.00008 0.00008 0.00000 1.96770 A32 1.96833 0.00002 0.00007 0.00005 0.00012 1.96845 A33 1.91161 -0.00001 -0.00004 -0.00004 -0.00008 1.91152 A34 1.84138 -0.00001 0.00004 -0.00004 -0.00000 1.84137 A35 1.88307 0.00001 0.00005 -0.00000 0.00005 1.88313 A36 1.88770 -0.00001 -0.00004 -0.00006 -0.00010 1.88760 D1 -0.79372 0.00000 -0.00012 -0.00007 -0.00019 -0.79391 D2 1.29113 -0.00000 -0.00025 0.00002 -0.00023 1.29090 D3 -2.94030 -0.00000 -0.00031 0.00011 -0.00020 -2.94050 D4 1.38477 0.00000 -0.00011 -0.00014 -0.00025 1.38452 D5 -2.81357 -0.00000 -0.00024 -0.00005 -0.00029 -2.81386 D6 -0.76182 -0.00000 -0.00030 0.00004 -0.00026 -0.76207 D7 -2.94067 0.00001 0.00014 -0.00023 -0.00009 -2.94076 D8 -0.85583 0.00000 0.00001 -0.00014 -0.00013 -0.85596 D9 1.19593 0.00000 -0.00005 -0.00005 -0.00010 1.19583 D10 0.27521 0.00000 -0.00003 0.00016 0.00013 0.27534 D11 -2.91927 -0.00000 0.00020 0.00001 0.00021 -2.91906 D12 -1.86958 0.00000 0.00001 0.00024 0.00025 -1.86933 D13 1.21913 0.00000 0.00024 0.00009 0.00033 1.21946 D14 2.40807 0.00001 -0.00009 0.00031 0.00022 2.40829 D15 -0.78640 0.00001 0.00014 0.00015 0.00030 -0.78610 D16 1.05762 -0.00000 0.00006 -0.00005 0.00002 1.05764 D17 -1.03693 -0.00000 0.00019 -0.00011 0.00009 -1.03684 D18 -3.07415 -0.00001 0.00004 -0.00009 -0.00005 -3.07420 D19 -1.03312 0.00000 0.00025 -0.00016 0.00009 -1.03303 D20 -3.12767 0.00000 0.00038 -0.00022 0.00016 -3.12752 D21 1.11829 -0.00000 0.00023 -0.00021 0.00002 1.11831 D22 -3.08332 -0.00000 0.00017 -0.00016 0.00001 -3.08331 D23 1.10531 0.00000 0.00030 -0.00022 0.00008 1.10539 D24 -0.93191 -0.00001 0.00015 -0.00021 -0.00006 -0.93197 D25 -0.80427 -0.00000 0.00015 -0.00001 0.00014 -0.80413 D26 1.32664 0.00001 0.00020 0.00008 0.00029 1.32693 D27 -2.91962 0.00000 0.00019 -0.00004 0.00015 -2.91947 D28 1.28102 -0.00001 0.00004 0.00001 0.00005 1.28107 D29 -2.87125 0.00001 0.00010 0.00010 0.00020 -2.87105 D30 -0.83433 -0.00000 0.00008 -0.00002 0.00007 -0.83427 D31 -2.95450 -0.00001 0.00002 0.00003 0.00005 -2.95445 D32 -0.82358 0.00000 0.00007 0.00012 0.00019 -0.82339 D33 1.21334 -0.00001 0.00006 0.00000 0.00006 1.21340 D34 0.28071 -0.00000 -0.00026 0.00004 -0.00023 0.28048 D35 -2.86996 -0.00000 -0.00029 0.00007 -0.00022 -2.87018 D36 -1.87051 0.00000 -0.00020 -0.00002 -0.00022 -1.87074 D37 1.26200 0.00000 -0.00023 0.00001 -0.00021 1.26179 D38 2.43542 -0.00000 -0.00030 0.00004 -0.00025 2.43517 D39 -0.71525 -0.00000 -0.00033 0.00008 -0.00024 -0.71549 D40 -0.00860 0.00000 0.00023 -0.00013 0.00009 -0.00850 D41 -3.09522 0.00000 -0.00002 0.00003 0.00001 -3.09521 D42 -3.13993 0.00000 0.00025 -0.00017 0.00008 -3.13984 D43 0.05663 0.00000 0.00001 -0.00001 -0.00000 0.05663 D44 -1.03987 0.00000 0.00014 0.00068 0.00082 -1.03905 D45 1.04339 0.00001 0.00019 0.00072 0.00091 1.04430 D46 -3.13669 0.00000 0.00015 0.00065 0.00081 -3.13589 D47 2.05116 0.00000 0.00036 0.00053 0.00090 2.05205 D48 -2.14877 0.00001 0.00041 0.00058 0.00099 -2.14778 D49 -0.04567 0.00000 0.00037 0.00051 0.00088 -0.04478 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-3.385241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5057 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1131 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1052 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5276 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5308 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0995 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3842 -DE/DX = 0.0 ! ! R15 R(5,11) 1.2796 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5002 -DE/DX = 0.0 ! ! R17 R(7,8) 1.1067 -DE/DX = 0.0 ! ! R18 R(7,9) 1.1054 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.9133 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.1346 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.5812 -DE/DX = 0.0 ! ! A4 A(6,1,18) 111.7074 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.0545 -DE/DX = 0.0 ! ! A6 A(18,1,19) 103.9305 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1939 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.3057 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.525 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.748 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.9501 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.0365 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.2164 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.6474 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.8588 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.5234 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.9752 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.518 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.2487 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.9862 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.8367 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.8062 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.6292 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.8523 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.3893 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.9487 -DE/DX = 0.0 ! ! A27 A(6,5,11) 126.6596 -DE/DX = 0.0 ! ! A28 A(1,6,5) 124.0944 -DE/DX = 0.0 ! ! A29 A(1,6,7) 115.8348 -DE/DX = 0.0 ! ! A30 A(5,6,7) 120.0018 -DE/DX = 0.0 ! ! A31 A(6,7,8) 112.7409 -DE/DX = 0.0 ! ! A32 A(6,7,9) 112.7769 -DE/DX = 0.0 ! ! A33 A(6,7,10) 109.527 -DE/DX = 0.0 ! ! A34 A(8,7,9) 105.503 -DE/DX = 0.0 ! ! A35 A(8,7,10) 107.8922 -DE/DX = 0.0 ! ! A36 A(9,7,10) 108.1572 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.4767 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 73.9761 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -168.467 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 79.3414 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -161.2058 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -43.6489 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -168.4882 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -49.0354 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 68.5215 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.7682 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -167.2617 -DE/DX = 0.0 ! ! D12 D(18,1,6,5) -107.1191 -DE/DX = 0.0 ! ! D13 D(18,1,6,7) 69.8509 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) 137.9724 -DE/DX = 0.0 ! ! D15 D(19,1,6,7) -45.0575 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 60.5974 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -59.4115 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) -176.1359 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -59.1937 -DE/DX = 0.0 ! ! D20 D(16,2,3,14) -179.2025 -DE/DX = 0.0 ! ! D21 D(16,2,3,15) 64.073 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -176.6614 -DE/DX = 0.0 ! ! D23 D(17,2,3,14) 63.3297 -DE/DX = 0.0 ! ! D24 D(17,2,3,15) -53.3947 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -46.0814 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.0111 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.282 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 73.397 -DE/DX = 0.0 ! ! D29 D(14,3,4,12) -164.5106 -DE/DX = 0.0 ! ! D30 D(14,3,4,13) -47.8036 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -169.2802 -DE/DX = 0.0 ! ! D32 D(15,3,4,12) -47.1878 -DE/DX = 0.0 ! ! D33 D(15,3,4,13) 69.5192 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 16.0835 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -164.4367 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -107.1725 -DE/DX = 0.0 ! ! D37 D(12,4,5,11) 72.3073 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 139.5395 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -40.9807 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.4925 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -177.3433 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.9046 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) 3.2446 -DE/DX = 0.0 ! ! D44 D(1,6,7,8) -59.5801 -DE/DX = 0.0 ! ! D45 D(1,6,7,9) 59.7819 -DE/DX = 0.0 ! ! D46 D(1,6,7,10) -179.7193 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) 117.5227 -DE/DX = 0.0 ! ! D48 D(5,6,7,9) -123.1153 -DE/DX = 0.0 ! ! D49 D(5,6,7,10) -2.6166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035991 0.003119 -0.010047 2 6 0 0.005888 0.005042 1.521108 3 6 0 1.428839 0.020627 2.076482 4 6 0 2.165010 1.279122 1.610003 5 6 0 2.015537 1.611392 0.110470 6 6 0 1.002704 0.993684 -0.602732 7 6 0 0.861431 1.244310 -2.075046 8 1 0 0.996022 0.327383 -2.679946 9 1 0 -0.135656 1.635227 -2.348885 10 1 0 1.611322 1.970510 -2.395251 11 8 0 2.860943 2.459033 -0.341433 12 1 0 1.819337 2.151095 2.183688 13 1 0 3.239286 1.197810 1.807470 14 1 0 1.957819 -0.870349 1.712130 15 1 0 1.421551 -0.047086 3.173806 16 1 0 -0.519915 0.902290 1.872646 17 1 0 -0.552911 -0.863405 1.896553 18 1 0 0.249185 -1.034738 -0.351057 19 1 0 -0.985521 0.201047 -0.382619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531452 0.000000 3 C 2.508772 1.527571 0.000000 4 C 2.964029 2.508583 1.530803 0.000000 5 C 2.553365 2.934101 2.596142 1.543161 0.000000 6 C 1.505666 2.545929 2.882121 2.515676 1.384215 7 C 2.546788 3.898726 4.365151 3.908979 2.498638 8 H 2.855725 4.328178 4.785920 4.547087 3.236435 9 H 2.857167 4.201712 4.963713 4.592675 3.267511 10 H 3.470085 4.666728 4.881776 4.102030 2.563395 11 O 3.757883 4.200294 3.720626 2.384243 1.279618 12 H 3.550578 2.886721 2.168612 1.099519 2.151280 13 H 3.871919 3.458260 2.176200 1.095297 2.132702 14 H 2.724383 2.147751 1.098367 2.161846 2.954265 15 H 3.472639 2.176748 1.099436 2.181063 3.533751 16 H 2.159183 1.097771 2.148609 2.723932 3.168060 17 H 2.175498 1.098824 2.177434 3.472697 3.988939 18 H 1.113053 2.155305 2.897987 3.587491 3.214811 19 H 1.105202 2.155339 3.450922 3.880545 3.352396 6 7 8 9 10 6 C 0.000000 7 C 1.500160 0.000000 8 H 2.181471 1.106695 0.000000 9 H 2.180938 1.105434 1.760895 0.000000 10 H 2.130194 1.091894 1.777501 1.779464 0.000000 11 O 2.380877 2.911875 3.672942 3.699746 2.453238 12 H 3.125800 4.458325 5.259154 4.963097 4.587217 13 H 3.294395 4.553053 5.091835 5.371857 4.572767 14 H 3.121770 4.473986 4.652950 5.210795 5.006108 15 H 3.939655 5.434326 5.881132 5.979564 5.926306 16 H 2.907614 4.196352 4.832667 4.301880 4.888579 17 H 3.480681 4.713430 4.976093 4.943784 5.579835 18 H 2.178446 2.922506 2.799439 3.356804 3.881450 19 H 2.151688 2.713658 3.036475 2.577857 3.731659 11 12 13 14 15 11 O 0.000000 12 H 2.748818 0.000000 13 H 2.520240 1.751156 0.000000 14 H 4.014665 3.061155 2.434857 0.000000 15 H 4.550757 2.443475 2.592451 1.761205 0.000000 16 H 4.330796 2.669900 3.771362 3.050767 2.522622 17 H 5.263228 3.846716 4.317094 2.517504 2.489228 18 H 4.362087 4.363467 4.310942 2.683877 3.843770 19 H 4.460435 4.272686 4.861997 3.768171 4.301596 16 17 18 19 16 H 0.000000 17 H 1.766165 0.000000 18 H 3.047695 2.392585 0.000000 19 H 2.407228 2.552417 1.747186 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.341908 -1.522755 0.050716 2 6 0 -1.709042 -0.952646 -0.338215 3 6 0 -1.939111 0.387293 0.358277 4 6 0 -0.863673 1.392857 -0.060809 5 6 0 0.582778 0.855456 -0.042784 6 6 0 0.775358 -0.514478 0.004600 7 6 0 2.164879 -1.074351 0.083681 8 1 0 2.343489 -1.645907 1.014378 9 1 0 2.391769 -1.774459 -0.741155 10 1 0 2.889707 -0.258578 0.046662 11 8 0 1.492950 1.753923 -0.084826 12 1 0 -1.071547 1.764853 -1.074391 13 1 0 -0.878964 2.273607 0.590129 14 1 0 -1.892285 0.231108 1.444474 15 1 0 -2.945237 0.773704 0.141124 16 1 0 -1.741263 -0.795896 -1.424260 17 1 0 -2.508006 -1.665708 -0.092017 18 1 0 -0.434535 -1.988848 1.057227 19 1 0 -0.112408 -2.373518 -0.616369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8453666 2.0200873 1.2515810 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.85347 -10.02259 -10.02159 -10.01626 -10.01084 Alpha occ. eigenvalues -- -9.99772 -9.98873 -9.95086 -0.77165 -0.66371 Alpha occ. eigenvalues -- -0.59162 -0.55664 -0.50264 -0.43458 -0.42913 Alpha occ. eigenvalues -- -0.33027 -0.30754 -0.27436 -0.27153 -0.26651 Alpha occ. eigenvalues -- -0.24315 -0.21509 -0.21146 -0.20818 -0.19476 Alpha occ. eigenvalues -- -0.18296 -0.16092 -0.14666 -0.12640 -0.02676 Alpha occ. eigenvalues -- 0.01527 Alpha virt. eigenvalues -- 0.11215 0.13059 0.13892 0.14244 0.15441 Alpha virt. eigenvalues -- 0.16458 0.16962 0.17315 0.18464 0.19628 Alpha virt. eigenvalues -- 0.19816 0.21333 0.21594 0.22672 0.23203 Alpha virt. eigenvalues -- 0.23491 0.24038 0.24765 0.25177 0.26131 Alpha virt. eigenvalues -- 0.26890 0.27685 0.28451 0.30112 0.30240 Alpha virt. eigenvalues -- 0.31046 0.31747 0.32646 0.33283 0.34036 Alpha virt. eigenvalues -- 0.34551 0.35591 0.36393 0.37407 0.37710 Alpha virt. eigenvalues -- 0.38238 0.38684 0.39201 0.40019 0.40892 Alpha virt. eigenvalues -- 0.42057 0.42806 0.43476 0.45090 0.45969 Alpha virt. eigenvalues -- 0.46932 0.47671 0.47984 0.52715 0.53628 Alpha virt. eigenvalues -- 0.55083 0.56737 0.57812 0.59059 0.60115 Alpha virt. eigenvalues -- 0.60929 0.63833 0.64920 0.66200 0.66625 Alpha virt. eigenvalues -- 0.67523 0.68816 0.70164 0.73062 0.73314 Alpha virt. eigenvalues -- 0.74413 0.75925 0.76710 0.79062 0.79119 Alpha virt. eigenvalues -- 0.79983 0.80539 0.81014 0.81885 0.83344 Alpha virt. eigenvalues -- 0.83975 0.84325 0.84929 0.86426 0.87165 Alpha virt. eigenvalues -- 0.87740 0.88774 0.90026 0.92931 0.94032 Alpha virt. eigenvalues -- 0.95705 0.97079 1.01052 1.01835 1.03974 Alpha virt. eigenvalues -- 1.06834 1.08217 1.09915 1.11380 1.13681 Alpha virt. eigenvalues -- 1.15558 1.18496 1.19468 1.23722 1.25637 Alpha virt. eigenvalues -- 1.26137 1.28382 1.31500 1.32501 1.35255 Alpha virt. eigenvalues -- 1.36391 1.37494 1.38722 1.40975 1.41258 Alpha virt. eigenvalues -- 1.42224 1.43029 1.43705 1.45413 1.46694 Alpha virt. eigenvalues -- 1.49967 1.52786 1.53532 1.54150 1.54601 Alpha virt. eigenvalues -- 1.55332 1.56761 1.58058 1.60962 1.64522 Alpha virt. eigenvalues -- 1.71158 1.75917 1.78820 1.85349 1.86603 Alpha virt. eigenvalues -- 1.89459 1.90182 1.92055 1.93410 1.95596 Alpha virt. eigenvalues -- 1.97606 1.98470 2.02179 2.04464 2.09883 Alpha virt. eigenvalues -- 2.12596 2.15383 2.18390 2.20879 2.22009 Alpha virt. eigenvalues -- 2.25874 2.31216 2.32519 2.33376 2.35795 Alpha virt. eigenvalues -- 2.39963 2.41685 2.43837 2.45979 2.48036 Alpha virt. eigenvalues -- 2.51231 2.51964 2.52720 2.53494 2.56584 Alpha virt. eigenvalues -- 2.57647 2.59355 2.64891 2.65681 2.69138 Alpha virt. eigenvalues -- 2.73601 2.75594 2.79079 2.82950 2.88120 Alpha virt. eigenvalues -- 2.88345 2.89979 2.91894 2.95787 2.98872 Alpha virt. eigenvalues -- 3.01288 3.02525 3.03908 3.06768 3.12147 Alpha virt. eigenvalues -- 3.16730 3.22291 3.23600 3.28239 3.33304 Alpha virt. eigenvalues -- 3.38262 3.40791 3.43703 3.44837 3.46340 Alpha virt. eigenvalues -- 3.49598 3.50730 3.53071 3.57435 3.59298 Alpha virt. eigenvalues -- 3.62224 3.64368 3.66500 3.66861 3.67838 Alpha virt. eigenvalues -- 3.69967 3.71189 3.72538 3.74368 3.76730 Alpha virt. eigenvalues -- 3.77514 3.79278 3.79366 3.80668 3.81286 Alpha virt. eigenvalues -- 3.83979 3.86764 3.89977 3.92638 3.95758 Alpha virt. eigenvalues -- 3.97544 3.99264 4.01713 4.07744 4.17509 Alpha virt. eigenvalues -- 4.22508 4.29280 4.33790 4.34084 4.37579 Alpha virt. eigenvalues -- 4.38511 4.42915 4.45015 4.46741 4.50875 Alpha virt. eigenvalues -- 4.61572 4.66978 4.74597 4.81543 5.00221 Alpha virt. eigenvalues -- 5.32861 5.57410 6.16953 7.06996 7.11624 Alpha virt. eigenvalues -- 7.29958 7.48302 7.51115 24.00244 24.03910 Alpha virt. eigenvalues -- 24.11437 24.12796 24.20023 24.32012 24.45280 Alpha virt. eigenvalues -- 50.29485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.583703 -0.679889 0.536761 -0.126846 0.799310 -1.189420 2 C -0.679889 6.450261 -0.853231 0.281747 -0.613698 0.879884 3 C 0.536761 -0.853231 6.646298 -0.875832 0.417212 -0.242178 4 C -0.126846 0.281747 -0.875832 8.149242 0.914007 -2.640946 5 C 0.799310 -0.613698 0.417212 0.914007 9.901581 -5.112619 6 C -1.189420 0.879884 -0.242178 -2.640946 -5.112619 13.869375 7 C -0.201529 0.049183 -0.067735 -0.134451 -0.603272 0.478943 8 H -0.021221 0.017276 -0.014607 0.025549 -0.047816 -0.100889 9 H 0.036846 -0.028700 0.011305 -0.010277 0.065276 -0.168926 10 H -0.001789 -0.002084 -0.000519 0.008876 0.090620 -0.114910 11 O -0.037652 0.000231 -0.000823 -0.253999 0.623343 -0.235868 12 H 0.003505 -0.057876 -0.005033 0.430877 -0.114640 0.052430 13 H -0.010481 0.063285 -0.090716 0.419957 -0.004239 -0.034520 14 H -0.036969 -0.063519 0.446553 -0.066539 0.021924 0.024162 15 H 0.052280 -0.090338 0.419432 -0.015236 0.021268 -0.052398 16 H -0.102178 0.484675 -0.093861 -0.013881 0.049700 0.007923 17 H -0.054095 0.417564 -0.080538 0.049554 -0.036885 0.038742 18 H 0.349332 0.103817 -0.131977 0.025109 -0.050037 -0.036174 19 H 0.496232 -0.135196 0.112246 -0.053710 -0.008716 -0.092605 7 8 9 10 11 12 1 C -0.201529 -0.021221 0.036846 -0.001789 -0.037652 0.003505 2 C 0.049183 0.017276 -0.028700 -0.002084 0.000231 -0.057876 3 C -0.067735 -0.014607 0.011305 -0.000519 -0.000823 -0.005033 4 C -0.134451 0.025549 -0.010277 0.008876 -0.253999 0.430877 5 C -0.603272 -0.047816 0.065276 0.090620 0.623343 -0.114640 6 C 0.478943 -0.100889 -0.168926 -0.114910 -0.235868 0.052430 7 C 5.691212 0.470962 0.426275 0.403678 0.019501 -0.001628 8 H 0.470962 0.704692 -0.069333 -0.033102 0.005084 -0.000082 9 H 0.426275 -0.069333 0.697411 -0.030031 0.002709 0.000180 10 H 0.403678 -0.033102 -0.030031 0.540728 0.005116 -0.000038 11 O 0.019501 0.005084 0.002709 0.005116 8.591807 0.007891 12 H -0.001628 -0.000082 0.000180 -0.000038 0.007891 0.657650 13 H -0.000807 0.000156 -0.000044 -0.000106 -0.004263 -0.047046 14 H -0.003878 -0.000064 0.000007 0.000011 0.000995 0.009706 15 H 0.001045 -0.000008 0.000007 0.000003 -0.001541 -0.012023 16 H -0.005772 0.000015 -0.000074 0.000005 -0.000288 0.001320 17 H 0.002305 0.000056 -0.000080 0.000024 0.000219 -0.000270 18 H 0.029178 0.008522 -0.003047 -0.000454 0.000830 -0.000546 19 H -0.010688 -0.003798 0.008988 0.000117 -0.000203 0.000726 13 14 15 16 17 18 1 C -0.010481 -0.036969 0.052280 -0.102178 -0.054095 0.349332 2 C 0.063285 -0.063519 -0.090338 0.484675 0.417564 0.103817 3 C -0.090716 0.446553 0.419432 -0.093861 -0.080538 -0.131977 4 C 0.419957 -0.066539 -0.015236 -0.013881 0.049554 0.025109 5 C -0.004239 0.021924 0.021268 0.049700 -0.036885 -0.050037 6 C -0.034520 0.024162 -0.052398 0.007923 0.038742 -0.036174 7 C -0.000807 -0.003878 0.001045 -0.005772 0.002305 0.029178 8 H 0.000156 -0.000064 -0.000008 0.000015 0.000056 0.008522 9 H -0.000044 0.000007 0.000007 -0.000074 -0.000080 -0.003047 10 H -0.000106 0.000011 0.000003 0.000005 0.000024 -0.000454 11 O -0.004263 0.000995 -0.001541 -0.000288 0.000219 0.000830 12 H -0.047046 0.009706 -0.012023 0.001320 -0.000270 -0.000546 13 H 0.638392 -0.008951 -0.002576 0.000245 -0.000498 0.000694 14 H -0.008951 0.650410 -0.051447 0.010281 -0.005312 0.003111 15 H -0.002576 -0.051447 0.690661 -0.004849 -0.006347 -0.000537 16 H 0.000245 0.010281 -0.004849 0.646982 -0.050330 0.010795 17 H -0.000498 -0.005312 -0.006347 -0.050330 0.685684 -0.011117 18 H 0.000694 0.003111 -0.000537 0.010795 -0.011117 0.722512 19 H -0.000142 -0.000003 -0.000622 -0.012887 -0.003424 -0.075707 19 1 C 0.496232 2 C -0.135196 3 C 0.112246 4 C -0.053710 5 C -0.008716 6 C -0.092605 7 C -0.010688 8 H -0.003798 9 H 0.008988 10 H 0.000117 11 O -0.000203 12 H 0.000726 13 H -0.000142 14 H -0.000003 15 H -0.000622 16 H -0.012887 17 H -0.003424 18 H -0.075707 19 H 0.722106 Mulliken charges: 1 1 C -0.395899 2 C -0.223391 3 C -0.132756 4 C -0.113201 5 C -0.312319 6 C 0.669995 7 C -0.542522 8 H 0.058607 9 H 0.061507 10 H 0.133857 11 O -0.723089 12 H 0.074898 13 H 0.081658 14 H 0.069522 15 H 0.053227 16 H 0.072177 17 H 0.054748 18 H 0.055696 19 H 0.057284 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.282919 2 C -0.096466 3 C -0.010006 4 C 0.043355 5 C -0.312319 6 C 0.669995 7 C -0.288551 11 O -0.723089 Electronic spatial extent (au): = 1031.1786 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8027 Y= -3.2608 Z= 0.1423 Tot= 5.8068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9460 YY= -70.9919 ZZ= -56.1799 XY= -6.7114 XZ= 0.5009 YZ= 0.9149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2400 YY= -5.2860 ZZ= 9.5260 XY= -6.7114 XZ= 0.5009 YZ= 0.9149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7554 YYY= -8.1487 ZZZ= -0.7077 XYY= -18.1695 XXY= -4.6969 XXZ= -0.7187 XZZ= -1.3289 YZZ= 3.3060 YYZ= 0.5154 XYZ= 1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.0721 YYYY= -673.5607 ZZZZ= -125.7768 XXXY= 4.6854 XXXZ= 1.6742 YYYX= -19.3202 YYYZ= 7.8964 ZZZX= 0.3961 ZZZY= 2.0308 XXYY= -282.4676 XXZZ= -166.0559 YYZZ= -124.9997 XXYZ= 0.4622 YYXZ= 0.2974 ZZXY= 1.4369 N-N= 3.759149759684D+02 E-N=-1.574837759341D+03 KE= 3.471688383906D+02 B after Tr= -0.015380 -0.002140 0.004319 Rot= 0.999986 0.003553 -0.003651 0.001132 Ang= 0.60 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 O,5,B10,6,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,6,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53145239 B2=1.52757079 B3=1.53080341 B4=1.54316053 B5=1.50566609 B6=1.50016014 B7=1.10669487 B8=1.10543416 B9=1.09189405 B10=1.279618 B11=1.09951885 B12=1.09529653 B13=1.09836691 B14=1.09943575 B15=1.09777095 B16=1.09882443 B17=1.1130526 B18=1.1052016 A1=110.19393956 A2=110.21643222 A3=115.24868258 A4=113.91332489 A5=115.83481733 A6=112.74089016 A7=112.77691201 A8=109.52695813 A9=126.65956923 A10=109.98618357 A11=110.8367286 A12=108.64738264 A13=110.85878016 A14=109.30567969 A15=110.52496746 A16=108.13459964 A17=108.581249 D1=60.59739504 D2=-46.08136597 D3=-45.47673383 D4=-167.26172475 D5=-59.58008486 D6=59.78190459 D7=-179.71932422 D8=-179.90455918 D9=76.01106025 D10=-167.28201013 D11=-59.41145249 D12=-176.13588455 D13=73.97609805 D14=-168.46703778 D15=79.3413962 D16=-168.48823404 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H11O1(1-)\ESSELMAN\14 -Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H11O(-1) methylcyclohe xane enolate intermediate 1\\-1,1\C,0.0359905894,0.0031186534,-0.01004 71795\C,0.0058879027,0.0050418349,1.5211081165\C,1.4288388672,0.020626 8907,2.0764820345\C,2.1650095996,1.279121684,1.6100030953\C,2.01553712 77,1.6113920085,0.1104702195\C,1.0027040475,0.9936841369,-0.6027321575 \C,0.8614308792,1.2443104907,-2.0750462392\H,0.9960215263,0.3273831942 ,-2.679945597\H,-0.1356555167,1.6352271613,-2.3488848185\H,1.611321507 ,1.9705098562,-2.39525109\O,2.8609426755,2.4590331089,-0.3414326967\H, 1.8193372435,2.1510954833,2.1836876922\H,3.239285965,1.197810353,1.807 470199\H,1.9578191411,-0.8703485597,1.712129883\H,1.4215514563,-0.0470 858637,3.1738064337\H,-0.5199149535,0.9022895834,1.8726460234\H,-0.552 9110949,-0.863405232,1.8965525095\H,0.2491849966,-1.0347379084,-0.3510 574211\H,-0.985520797,0.201046803,-0.3826186613\\Version=ES64L-G16RevC .01\State=1-A\HF=-348.7193681\RMSD=5.228e-09\RMSF=1.710e-05\Dipole=-1. 3163151,-1.45428,1.1711879\Quadrupole=-0.7499051,-0.0485963,0.7985013, -7.2073577,1.2520205,3.0257303\PG=C01 [X(C7H11O1)]\\@ The archive entry for this job was punched. TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 53 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 53 minutes 57.4 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 07:46:12 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" --------------------------------------------------- C7H11O(-1) methylcyclohexane enolate intermediate 1 --------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0359905894,0.0031186534,-0.0100471795 C,0,0.0058879027,0.0050418349,1.5211081165 C,0,1.4288388672,0.0206268907,2.0764820345 C,0,2.1650095996,1.279121684,1.6100030953 C,0,2.0155371277,1.6113920085,0.1104702195 C,0,1.0027040475,0.9936841369,-0.6027321575 C,0,0.8614308792,1.2443104907,-2.0750462392 H,0,0.9960215263,0.3273831942,-2.679945597 H,0,-0.1356555167,1.6352271613,-2.3488848185 H,0,1.611321507,1.9705098562,-2.39525109 O,0,2.8609426755,2.4590331089,-0.3414326967 H,0,1.8193372435,2.1510954833,2.1836876922 H,0,3.239285965,1.197810353,1.807470199 H,0,1.9578191411,-0.8703485597,1.712129883 H,0,1.4215514563,-0.0470858637,3.1738064337 H,0,-0.5199149535,0.9022895834,1.8726460234 H,0,-0.5529110949,-0.863405232,1.8965525095 H,0,0.2491849966,-1.0347379084,-0.3510574211 H,0,-0.985520797,0.201046803,-0.3826186613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5315 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5057 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.1131 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1052 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5276 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0978 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0988 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5308 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0984 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5432 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3842 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.2796 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5002 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.1067 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.1054 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.9133 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 108.1346 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.5812 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 111.7074 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.0545 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 103.9305 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1939 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.3057 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.525 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 108.748 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.9501 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.0365 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.2164 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 108.6474 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 110.8588 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.5234 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 110.9752 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.518 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 115.2487 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.9862 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.8367 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 107.8062 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 106.6292 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.8523 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.3893 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 114.9487 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 126.6596 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 124.0944 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 115.8348 calculate D2E/DX2 analytically ! ! A30 A(5,6,7) 120.0018 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 112.7409 calculate D2E/DX2 analytically ! ! A32 A(6,7,9) 112.7769 calculate D2E/DX2 analytically ! ! A33 A(6,7,10) 109.527 calculate D2E/DX2 analytically ! ! A34 A(8,7,9) 105.503 calculate D2E/DX2 analytically ! ! A35 A(8,7,10) 107.8922 calculate D2E/DX2 analytically ! ! A36 A(9,7,10) 108.1572 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -45.4767 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 73.9761 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -168.467 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 79.3414 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) -161.2058 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) -43.6489 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -168.4882 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -49.0354 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 68.5215 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 15.7682 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -167.2617 calculate D2E/DX2 analytically ! ! D12 D(18,1,6,5) -107.1191 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,7) 69.8509 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) 137.9724 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,7) -45.0575 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 60.5974 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -59.4115 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,15) -176.1359 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) -59.1937 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,14) -179.2025 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,15) 64.073 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -176.6614 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,14) 63.3297 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,15) -53.3947 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -46.0814 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 76.0111 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -167.282 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 73.397 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,12) -164.5106 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,13) -47.8036 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) -169.2802 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,12) -47.1878 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,13) 69.5192 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 16.0835 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -164.4367 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -107.1725 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,11) 72.3073 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 139.5395 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -40.9807 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.4925 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -177.3433 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -179.9046 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,7) 3.2446 calculate D2E/DX2 analytically ! ! D44 D(1,6,7,8) -59.5801 calculate D2E/DX2 analytically ! ! D45 D(1,6,7,9) 59.7819 calculate D2E/DX2 analytically ! ! D46 D(1,6,7,10) -179.7193 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,8) 117.5227 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,9) -123.1153 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,10) -2.6166 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035991 0.003119 -0.010047 2 6 0 0.005888 0.005042 1.521108 3 6 0 1.428839 0.020627 2.076482 4 6 0 2.165010 1.279122 1.610003 5 6 0 2.015537 1.611392 0.110470 6 6 0 1.002704 0.993684 -0.602732 7 6 0 0.861431 1.244310 -2.075046 8 1 0 0.996022 0.327383 -2.679946 9 1 0 -0.135656 1.635227 -2.348885 10 1 0 1.611322 1.970510 -2.395251 11 8 0 2.860943 2.459033 -0.341433 12 1 0 1.819337 2.151095 2.183688 13 1 0 3.239286 1.197810 1.807470 14 1 0 1.957819 -0.870349 1.712130 15 1 0 1.421551 -0.047086 3.173806 16 1 0 -0.519915 0.902290 1.872646 17 1 0 -0.552911 -0.863405 1.896553 18 1 0 0.249185 -1.034738 -0.351057 19 1 0 -0.985521 0.201047 -0.382619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531452 0.000000 3 C 2.508772 1.527571 0.000000 4 C 2.964029 2.508583 1.530803 0.000000 5 C 2.553365 2.934101 2.596142 1.543161 0.000000 6 C 1.505666 2.545929 2.882121 2.515676 1.384215 7 C 2.546788 3.898726 4.365151 3.908979 2.498638 8 H 2.855725 4.328178 4.785920 4.547087 3.236435 9 H 2.857167 4.201712 4.963713 4.592675 3.267511 10 H 3.470085 4.666728 4.881776 4.102030 2.563395 11 O 3.757883 4.200294 3.720626 2.384243 1.279618 12 H 3.550578 2.886721 2.168612 1.099519 2.151280 13 H 3.871919 3.458260 2.176200 1.095297 2.132702 14 H 2.724383 2.147751 1.098367 2.161846 2.954265 15 H 3.472639 2.176748 1.099436 2.181063 3.533751 16 H 2.159183 1.097771 2.148609 2.723932 3.168060 17 H 2.175498 1.098824 2.177434 3.472697 3.988939 18 H 1.113053 2.155305 2.897987 3.587491 3.214811 19 H 1.105202 2.155339 3.450922 3.880545 3.352396 6 7 8 9 10 6 C 0.000000 7 C 1.500160 0.000000 8 H 2.181471 1.106695 0.000000 9 H 2.180938 1.105434 1.760895 0.000000 10 H 2.130194 1.091894 1.777501 1.779464 0.000000 11 O 2.380877 2.911875 3.672942 3.699746 2.453238 12 H 3.125800 4.458325 5.259154 4.963097 4.587217 13 H 3.294395 4.553053 5.091835 5.371857 4.572767 14 H 3.121770 4.473986 4.652950 5.210795 5.006108 15 H 3.939655 5.434326 5.881132 5.979564 5.926306 16 H 2.907614 4.196352 4.832667 4.301880 4.888579 17 H 3.480681 4.713430 4.976093 4.943784 5.579835 18 H 2.178446 2.922506 2.799439 3.356804 3.881450 19 H 2.151688 2.713658 3.036475 2.577857 3.731659 11 12 13 14 15 11 O 0.000000 12 H 2.748818 0.000000 13 H 2.520240 1.751156 0.000000 14 H 4.014665 3.061155 2.434857 0.000000 15 H 4.550757 2.443475 2.592451 1.761205 0.000000 16 H 4.330796 2.669900 3.771362 3.050767 2.522622 17 H 5.263228 3.846716 4.317094 2.517504 2.489228 18 H 4.362087 4.363467 4.310942 2.683877 3.843770 19 H 4.460435 4.272686 4.861997 3.768171 4.301596 16 17 18 19 16 H 0.000000 17 H 1.766165 0.000000 18 H 3.047695 2.392585 0.000000 19 H 2.407228 2.552417 1.747186 0.000000 Stoichiometry C7H11O(1-) Framework group C1[X(C7H11O)] Deg. of freedom 51 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 -0.341908 -1.522755 0.050716 2 6 0 -1.709042 -0.952646 -0.338215 3 6 0 -1.939111 0.387293 0.358277 4 6 0 -0.863673 1.392857 -0.060809 5 6 0 0.582778 0.855456 -0.042784 6 6 0 0.775358 -0.514478 0.004600 7 6 0 2.164879 -1.074351 0.083681 8 1 0 2.343489 -1.645907 1.014378 9 1 0 2.391769 -1.774459 -0.741155 10 1 0 2.889707 -0.258578 0.046662 11 8 0 1.492950 1.753923 -0.084826 12 1 0 -1.071547 1.764853 -1.074391 13 1 0 -0.878964 2.273607 0.590129 14 1 0 -1.892285 0.231108 1.444474 15 1 0 -2.945237 0.773704 0.141124 16 1 0 -1.741263 -0.795896 -1.424260 17 1 0 -2.508006 -1.665708 -0.092017 18 1 0 -0.434535 -1.988848 1.057227 19 1 0 -0.112408 -2.373518 -0.616369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8453666 2.0200873 1.2515810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 282 symmetry adapted basis functions of A symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 375.9149759684 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 7.83D-06 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199221/Gau-1654357.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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(RB3LYP) = -348.719368059 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 282 NBasis= 282 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 282 NOA= 31 NOB= 31 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.10397944D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96888082D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.30D-14 1.67D-09 XBig12= 1.54D+02 4.63D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.30D-14 1.67D-09 XBig12= 3.28D+01 1.29D+00. 57 vectors produced by pass 2 Test12= 1.30D-14 1.67D-09 XBig12= 4.60D-01 1.88D-01. 57 vectors produced by pass 3 Test12= 1.30D-14 1.67D-09 XBig12= 2.88D-03 6.41D-03. 57 vectors produced by pass 4 Test12= 1.30D-14 1.67D-09 XBig12= 8.97D-06 2.54D-04. 46 vectors produced by pass 5 Test12= 1.30D-14 1.67D-09 XBig12= 1.36D-08 1.13D-05. 21 vectors produced by pass 6 Test12= 1.30D-14 1.67D-09 XBig12= 1.55D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 1.30D-14 1.67D-09 XBig12= 1.90D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 60 vectors. Isotropic polarizability for W= 0.000000 109.40 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: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.85347 -10.02259 -10.02159 -10.01626 -10.01084 Alpha occ. eigenvalues -- -9.99772 -9.98873 -9.95086 -0.77165 -0.66371 Alpha occ. eigenvalues -- -0.59162 -0.55664 -0.50264 -0.43458 -0.42913 Alpha occ. eigenvalues -- -0.33027 -0.30754 -0.27436 -0.27153 -0.26651 Alpha occ. eigenvalues -- -0.24315 -0.21509 -0.21146 -0.20818 -0.19476 Alpha occ. eigenvalues -- -0.18296 -0.16092 -0.14666 -0.12640 -0.02676 Alpha occ. eigenvalues -- 0.01527 Alpha virt. eigenvalues -- 0.11215 0.13059 0.13892 0.14244 0.15441 Alpha virt. eigenvalues -- 0.16458 0.16962 0.17315 0.18464 0.19628 Alpha virt. eigenvalues -- 0.19816 0.21333 0.21594 0.22672 0.23203 Alpha virt. eigenvalues -- 0.23491 0.24038 0.24765 0.25177 0.26131 Alpha virt. eigenvalues -- 0.26890 0.27685 0.28451 0.30112 0.30240 Alpha virt. eigenvalues -- 0.31046 0.31747 0.32646 0.33283 0.34036 Alpha virt. eigenvalues -- 0.34551 0.35591 0.36393 0.37407 0.37710 Alpha virt. eigenvalues -- 0.38238 0.38684 0.39201 0.40019 0.40892 Alpha virt. eigenvalues -- 0.42057 0.42806 0.43476 0.45090 0.45969 Alpha virt. eigenvalues -- 0.46932 0.47671 0.47984 0.52715 0.53628 Alpha virt. eigenvalues -- 0.55083 0.56737 0.57812 0.59059 0.60115 Alpha virt. eigenvalues -- 0.60929 0.63833 0.64920 0.66200 0.66625 Alpha virt. eigenvalues -- 0.67523 0.68816 0.70164 0.73062 0.73314 Alpha virt. eigenvalues -- 0.74413 0.75925 0.76710 0.79062 0.79119 Alpha virt. eigenvalues -- 0.79983 0.80539 0.81014 0.81885 0.83344 Alpha virt. eigenvalues -- 0.83975 0.84325 0.84929 0.86426 0.87165 Alpha virt. eigenvalues -- 0.87740 0.88774 0.90026 0.92931 0.94032 Alpha virt. eigenvalues -- 0.95705 0.97079 1.01052 1.01835 1.03974 Alpha virt. eigenvalues -- 1.06834 1.08217 1.09915 1.11380 1.13681 Alpha virt. eigenvalues -- 1.15558 1.18496 1.19468 1.23722 1.25637 Alpha virt. eigenvalues -- 1.26137 1.28382 1.31500 1.32501 1.35255 Alpha virt. eigenvalues -- 1.36391 1.37494 1.38722 1.40975 1.41258 Alpha virt. eigenvalues -- 1.42224 1.43029 1.43705 1.45413 1.46694 Alpha virt. eigenvalues -- 1.49967 1.52786 1.53532 1.54150 1.54601 Alpha virt. eigenvalues -- 1.55332 1.56761 1.58058 1.60962 1.64522 Alpha virt. eigenvalues -- 1.71158 1.75917 1.78820 1.85349 1.86603 Alpha virt. eigenvalues -- 1.89459 1.90182 1.92055 1.93410 1.95596 Alpha virt. eigenvalues -- 1.97606 1.98470 2.02179 2.04464 2.09883 Alpha virt. eigenvalues -- 2.12596 2.15383 2.18390 2.20879 2.22009 Alpha virt. eigenvalues -- 2.25874 2.31216 2.32519 2.33376 2.35795 Alpha virt. eigenvalues -- 2.39963 2.41685 2.43837 2.45979 2.48036 Alpha virt. eigenvalues -- 2.51231 2.51964 2.52720 2.53494 2.56584 Alpha virt. eigenvalues -- 2.57647 2.59355 2.64891 2.65681 2.69138 Alpha virt. eigenvalues -- 2.73601 2.75594 2.79079 2.82950 2.88120 Alpha virt. eigenvalues -- 2.88345 2.89979 2.91894 2.95787 2.98872 Alpha virt. eigenvalues -- 3.01288 3.02525 3.03908 3.06768 3.12147 Alpha virt. eigenvalues -- 3.16730 3.22291 3.23600 3.28239 3.33304 Alpha virt. eigenvalues -- 3.38262 3.40791 3.43703 3.44837 3.46340 Alpha virt. eigenvalues -- 3.49598 3.50730 3.53071 3.57435 3.59298 Alpha virt. eigenvalues -- 3.62224 3.64368 3.66500 3.66861 3.67838 Alpha virt. eigenvalues -- 3.69967 3.71189 3.72538 3.74368 3.76730 Alpha virt. eigenvalues -- 3.77514 3.79278 3.79366 3.80668 3.81286 Alpha virt. eigenvalues -- 3.83979 3.86764 3.89977 3.92638 3.95758 Alpha virt. eigenvalues -- 3.97544 3.99264 4.01713 4.07744 4.17509 Alpha virt. eigenvalues -- 4.22508 4.29280 4.33790 4.34084 4.37579 Alpha virt. eigenvalues -- 4.38511 4.42915 4.45015 4.46741 4.50875 Alpha virt. eigenvalues -- 4.61572 4.66978 4.74597 4.81543 5.00221 Alpha virt. eigenvalues -- 5.32861 5.57410 6.16953 7.06996 7.11624 Alpha virt. eigenvalues -- 7.29958 7.48302 7.51115 24.00244 24.03910 Alpha virt. eigenvalues -- 24.11437 24.12796 24.20023 24.32012 24.45280 Alpha virt. eigenvalues -- 50.29485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.583703 -0.679889 0.536761 -0.126846 0.799310 -1.189420 2 C -0.679889 6.450261 -0.853231 0.281747 -0.613698 0.879884 3 C 0.536761 -0.853231 6.646298 -0.875832 0.417212 -0.242178 4 C -0.126846 0.281747 -0.875832 8.149242 0.914008 -2.640947 5 C 0.799310 -0.613698 0.417212 0.914008 9.901581 -5.112620 6 C -1.189420 0.879884 -0.242178 -2.640947 -5.112620 13.869377 7 C -0.201528 0.049183 -0.067735 -0.134451 -0.603272 0.478943 8 H -0.021221 0.017276 -0.014607 0.025549 -0.047816 -0.100889 9 H 0.036846 -0.028700 0.011305 -0.010277 0.065276 -0.168926 10 H -0.001789 -0.002084 -0.000519 0.008876 0.090620 -0.114910 11 O -0.037652 0.000231 -0.000823 -0.253999 0.623343 -0.235868 12 H 0.003505 -0.057876 -0.005033 0.430877 -0.114640 0.052430 13 H -0.010481 0.063285 -0.090716 0.419957 -0.004239 -0.034520 14 H -0.036969 -0.063519 0.446553 -0.066539 0.021924 0.024162 15 H 0.052280 -0.090338 0.419432 -0.015236 0.021268 -0.052398 16 H -0.102178 0.484675 -0.093861 -0.013881 0.049700 0.007923 17 H -0.054095 0.417564 -0.080538 0.049554 -0.036885 0.038742 18 H 0.349332 0.103817 -0.131977 0.025109 -0.050037 -0.036174 19 H 0.496232 -0.135196 0.112246 -0.053710 -0.008716 -0.092605 7 8 9 10 11 12 1 C -0.201528 -0.021221 0.036846 -0.001789 -0.037652 0.003505 2 C 0.049183 0.017276 -0.028700 -0.002084 0.000231 -0.057876 3 C -0.067735 -0.014607 0.011305 -0.000519 -0.000823 -0.005033 4 C -0.134451 0.025549 -0.010277 0.008876 -0.253999 0.430877 5 C -0.603272 -0.047816 0.065276 0.090620 0.623343 -0.114640 6 C 0.478943 -0.100889 -0.168926 -0.114910 -0.235868 0.052430 7 C 5.691212 0.470962 0.426275 0.403678 0.019501 -0.001628 8 H 0.470962 0.704692 -0.069333 -0.033102 0.005084 -0.000082 9 H 0.426275 -0.069333 0.697411 -0.030031 0.002709 0.000180 10 H 0.403678 -0.033102 -0.030031 0.540728 0.005116 -0.000038 11 O 0.019501 0.005084 0.002709 0.005116 8.591807 0.007891 12 H -0.001628 -0.000082 0.000180 -0.000038 0.007891 0.657650 13 H -0.000807 0.000156 -0.000044 -0.000106 -0.004263 -0.047046 14 H -0.003878 -0.000064 0.000007 0.000011 0.000995 0.009706 15 H 0.001045 -0.000008 0.000007 0.000003 -0.001541 -0.012023 16 H -0.005772 0.000015 -0.000074 0.000005 -0.000288 0.001320 17 H 0.002305 0.000056 -0.000080 0.000024 0.000219 -0.000270 18 H 0.029178 0.008522 -0.003047 -0.000454 0.000830 -0.000546 19 H -0.010688 -0.003798 0.008988 0.000117 -0.000203 0.000726 13 14 15 16 17 18 1 C -0.010481 -0.036969 0.052280 -0.102178 -0.054095 0.349332 2 C 0.063285 -0.063519 -0.090338 0.484675 0.417564 0.103817 3 C -0.090716 0.446553 0.419432 -0.093861 -0.080538 -0.131977 4 C 0.419957 -0.066539 -0.015236 -0.013881 0.049554 0.025109 5 C -0.004239 0.021924 0.021268 0.049700 -0.036885 -0.050037 6 C -0.034520 0.024162 -0.052398 0.007923 0.038742 -0.036174 7 C -0.000807 -0.003878 0.001045 -0.005772 0.002305 0.029178 8 H 0.000156 -0.000064 -0.000008 0.000015 0.000056 0.008522 9 H -0.000044 0.000007 0.000007 -0.000074 -0.000080 -0.003047 10 H -0.000106 0.000011 0.000003 0.000005 0.000024 -0.000454 11 O -0.004263 0.000995 -0.001541 -0.000288 0.000219 0.000830 12 H -0.047046 0.009706 -0.012023 0.001320 -0.000270 -0.000546 13 H 0.638392 -0.008951 -0.002576 0.000245 -0.000498 0.000694 14 H -0.008951 0.650410 -0.051447 0.010281 -0.005312 0.003111 15 H -0.002576 -0.051447 0.690661 -0.004849 -0.006347 -0.000537 16 H 0.000245 0.010281 -0.004849 0.646982 -0.050330 0.010795 17 H -0.000498 -0.005312 -0.006347 -0.050330 0.685684 -0.011117 18 H 0.000694 0.003111 -0.000537 0.010795 -0.011117 0.722512 19 H -0.000142 -0.000003 -0.000622 -0.012887 -0.003424 -0.075707 19 1 C 0.496232 2 C -0.135196 3 C 0.112246 4 C -0.053710 5 C -0.008716 6 C -0.092605 7 C -0.010688 8 H -0.003798 9 H 0.008988 10 H 0.000117 11 O -0.000203 12 H 0.000726 13 H -0.000142 14 H -0.000003 15 H -0.000622 16 H -0.012887 17 H -0.003424 18 H -0.075707 19 H 0.722106 Mulliken charges: 1 1 C -0.395899 2 C -0.223391 3 C -0.132756 4 C -0.113201 5 C -0.312319 6 C 0.669995 7 C -0.542522 8 H 0.058607 9 H 0.061507 10 H 0.133857 11 O -0.723089 12 H 0.074898 13 H 0.081658 14 H 0.069522 15 H 0.053227 16 H 0.072177 17 H 0.054748 18 H 0.055696 19 H 0.057284 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.282919 2 C -0.096466 3 C -0.010006 4 C 0.043355 5 C -0.312319 6 C 0.669995 7 C -0.288551 11 O -0.723089 APT charges: 1 1 C 0.379887 2 C 0.137234 3 C 0.127009 4 C 0.094683 5 C 0.840445 6 C -0.573685 7 C 0.285317 8 H -0.160528 9 H -0.153676 10 H 0.001147 11 O -1.087772 12 H -0.095712 13 H -0.068802 14 H -0.072545 15 H -0.111553 16 H -0.065566 17 H -0.108554 18 H -0.219369 19 H -0.147959 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012559 2 C -0.036886 3 C -0.057088 4 C -0.069831 5 C 0.840445 6 C -0.573685 7 C -0.027741 11 O -1.087772 Electronic spatial extent (au): = 1031.1786 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8027 Y= -3.2608 Z= 0.1423 Tot= 5.8068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.9460 YY= -70.9919 ZZ= -56.1800 XY= -6.7114 XZ= 0.5009 YZ= 0.9149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2400 YY= -5.2860 ZZ= 9.5260 XY= -6.7114 XZ= 0.5009 YZ= 0.9149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7554 YYY= -8.1487 ZZZ= -0.7077 XYY= -18.1695 XXY= -4.6969 XXZ= -0.7187 XZZ= -1.3289 YZZ= 3.3060 YYZ= 0.5154 XYZ= 1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.0722 YYYY= -673.5607 ZZZZ= -125.7768 XXXY= 4.6854 XXXZ= 1.6742 YYYX= -19.3202 YYYZ= 7.8964 ZZZX= 0.3961 ZZZY= 2.0308 XXYY= -282.4676 XXZZ= -166.0560 YYZZ= -124.9997 XXYZ= 0.4622 YYXZ= 0.2974 ZZXY= 1.4369 N-N= 3.759149759684D+02 E-N=-1.574837758392D+03 KE= 3.471688381788D+02 Exact polarizability: 117.876 -2.456 127.725 -1.393 -4.801 82.600 Approx polarizability: 147.985 3.506 185.781 -1.931 -7.094 124.707 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0837 -1.8798 -0.0008 0.0004 0.0012 11.3463 Low frequencies --- 122.3523 133.2403 164.1820 Diagonal vibrational polarizability: 6.1823523 14.1535511 8.5237945 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 -- 122.3509 133.2403 164.1815 Red. masses -- 1.8716 2.6369 1.2318 Frc consts -- 0.0165 0.0276 0.0196 IR Inten -- 0.3118 2.9718 0.5294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.16 0.01 -0.00 0.00 -0.00 -0.00 -0.06 2 6 0.04 -0.01 -0.05 -0.04 -0.04 0.12 0.00 0.02 -0.04 3 6 -0.06 0.00 -0.11 0.02 0.04 -0.02 0.02 -0.02 0.05 4 6 0.01 0.01 0.08 -0.00 -0.02 -0.18 -0.00 0.00 0.05 5 6 0.00 -0.01 0.06 0.00 0.01 0.01 -0.00 -0.00 -0.03 6 6 0.00 -0.01 0.04 0.00 0.00 -0.11 -0.00 -0.00 -0.03 7 6 0.02 -0.01 -0.14 0.00 0.00 -0.09 -0.00 0.01 0.08 8 1 0.24 0.19 -0.07 0.13 0.28 0.06 0.12 0.48 0.35 9 1 -0.20 -0.18 -0.05 -0.12 -0.25 0.09 -0.14 -0.42 0.41 10 1 0.02 -0.02 -0.47 0.01 -0.02 -0.41 0.01 -0.03 -0.41 11 8 0.00 -0.01 0.01 0.01 0.01 0.23 -0.00 -0.00 -0.04 12 1 0.09 0.15 0.11 0.03 -0.25 -0.28 -0.05 0.05 0.07 13 1 -0.01 -0.07 0.18 -0.06 0.12 -0.38 0.03 -0.03 0.09 14 1 -0.26 0.00 -0.11 0.08 0.17 -0.00 0.07 -0.08 0.04 15 1 -0.02 0.01 -0.29 0.01 0.02 -0.00 0.01 -0.01 0.12 16 1 0.20 -0.05 -0.06 -0.18 -0.17 0.10 0.00 0.09 -0.03 17 1 0.01 -0.00 -0.14 -0.01 -0.02 0.30 -0.00 0.01 -0.08 18 1 -0.11 0.19 0.23 0.11 0.04 0.03 -0.01 -0.04 -0.08 19 1 0.03 -0.10 0.32 -0.05 -0.03 0.02 -0.00 0.02 -0.09 4 5 6 A A A Frequencies -- 253.2427 291.5315 311.2053 Red. masses -- 2.3835 2.6889 1.7070 Frc consts -- 0.0901 0.1346 0.0974 IR Inten -- 3.1071 5.8474 1.5925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.04 -0.07 -0.03 0.05 -0.00 -0.09 2 6 0.01 0.04 -0.03 -0.06 0.00 0.04 -0.04 -0.07 0.10 3 6 0.03 0.01 0.03 -0.03 0.06 -0.04 -0.07 0.03 -0.09 4 6 -0.01 -0.02 -0.09 0.03 0.03 0.03 0.02 0.01 0.06 5 6 -0.01 0.00 0.09 -0.03 -0.08 0.00 0.03 0.03 0.03 6 6 -0.02 0.01 0.30 -0.05 -0.07 -0.00 0.03 0.03 0.05 7 6 0.00 0.01 -0.07 0.08 0.25 0.00 -0.00 -0.06 0.02 8 1 0.33 0.01 -0.14 0.26 0.32 0.01 -0.02 -0.04 0.03 9 1 -0.28 0.02 -0.15 0.31 0.33 0.00 -0.11 -0.12 0.04 10 1 -0.02 0.02 -0.31 -0.19 0.50 -0.00 0.08 -0.13 -0.05 11 8 -0.01 -0.01 -0.04 0.07 -0.17 0.00 0.01 0.05 -0.04 12 1 0.03 -0.26 -0.19 0.06 0.12 0.06 0.09 0.16 0.10 13 1 -0.08 0.12 -0.28 0.08 -0.02 0.10 0.01 -0.07 0.17 14 1 0.14 0.01 0.03 -0.14 0.11 -0.03 -0.33 0.16 -0.06 15 1 0.01 -0.00 0.12 -0.00 0.08 -0.15 -0.02 0.04 -0.36 16 1 0.03 0.13 -0.02 -0.12 -0.06 0.03 -0.27 -0.25 0.08 17 1 -0.01 0.04 -0.11 -0.07 0.05 0.12 0.04 -0.07 0.36 18 1 -0.09 -0.33 -0.20 -0.02 -0.15 -0.07 0.19 -0.25 -0.20 19 1 0.08 0.17 -0.28 -0.10 -0.03 -0.11 0.05 0.15 -0.30 7 8 9 A A A Frequencies -- 390.8446 460.7603 488.5174 Red. masses -- 4.0087 3.9475 3.3148 Frc consts -- 0.3608 0.4938 0.4661 IR Inten -- 3.3779 8.8349 3.5949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.02 0.14 -0.15 0.01 -0.10 -0.11 0.01 2 6 -0.00 -0.18 -0.03 0.26 0.06 0.08 -0.08 -0.05 -0.03 3 6 0.14 -0.13 -0.05 0.09 0.11 -0.02 0.21 0.03 -0.08 4 6 0.01 0.09 -0.00 -0.05 0.19 -0.02 0.18 0.01 0.01 5 6 0.00 0.14 -0.01 -0.16 -0.03 -0.06 0.01 -0.04 -0.02 6 6 -0.16 0.13 0.04 -0.06 -0.04 -0.02 -0.04 -0.08 0.04 7 6 -0.23 0.09 -0.02 -0.09 -0.03 -0.01 0.01 0.01 0.00 8 1 -0.26 0.05 -0.03 -0.17 -0.06 -0.01 0.13 0.03 -0.01 9 1 -0.34 0.07 -0.03 -0.15 -0.07 0.00 0.07 0.06 -0.02 10 1 -0.17 0.02 -0.04 -0.02 -0.10 0.00 -0.10 0.10 -0.02 11 8 0.21 -0.05 0.01 -0.13 -0.10 0.04 -0.18 0.16 0.01 12 1 -0.06 0.24 0.06 -0.07 0.32 0.03 0.23 0.30 0.10 13 1 -0.15 -0.02 0.16 0.09 0.11 0.10 0.27 -0.15 0.23 14 1 0.32 -0.20 -0.07 0.03 0.25 0.00 0.37 -0.03 -0.10 15 1 0.09 -0.16 0.15 0.02 -0.13 -0.15 0.21 0.13 0.12 16 1 -0.09 -0.32 -0.04 0.42 0.09 0.08 -0.19 -0.23 -0.05 17 1 -0.00 -0.11 0.16 0.14 0.14 -0.07 -0.16 0.12 0.21 18 1 0.04 0.01 0.04 0.27 -0.30 -0.04 -0.18 -0.04 0.03 19 1 0.21 -0.01 0.07 0.08 -0.04 -0.16 -0.07 -0.15 0.08 10 11 12 A A A Frequencies -- 576.7017 632.4046 677.5907 Red. masses -- 2.5073 2.7222 3.8877 Frc consts -- 0.4913 0.6415 1.0517 IR Inten -- 0.9401 9.6421 2.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.00 0.03 0.05 -0.03 0.10 0.29 -0.04 2 6 0.05 0.00 0.02 -0.02 -0.01 -0.06 0.06 0.06 -0.01 3 6 0.04 0.01 0.01 0.05 0.03 -0.06 0.06 -0.01 -0.02 4 6 0.10 -0.08 0.06 -0.08 0.14 0.02 0.13 -0.19 0.01 5 6 0.03 0.01 0.22 -0.09 0.01 0.25 -0.08 -0.12 -0.02 6 6 -0.07 -0.01 -0.13 0.05 -0.00 -0.06 0.01 0.06 0.04 7 6 -0.12 0.06 -0.01 0.10 -0.05 0.00 -0.14 0.07 -0.00 8 1 -0.24 0.12 0.06 0.01 -0.04 0.03 -0.16 0.02 -0.03 9 1 0.03 0.01 0.07 0.13 -0.08 0.04 -0.27 0.06 -0.03 10 1 -0.16 0.09 0.05 0.16 -0.10 0.04 -0.09 0.02 -0.02 11 8 -0.01 0.05 -0.09 -0.05 -0.10 -0.08 -0.13 -0.14 0.02 12 1 0.30 -0.50 -0.14 0.18 0.00 -0.08 0.15 -0.09 0.05 13 1 -0.11 0.19 -0.31 -0.27 0.20 -0.07 0.27 -0.22 0.06 14 1 -0.24 0.08 0.04 0.37 -0.12 -0.09 0.02 -0.05 -0.03 15 1 0.12 0.07 -0.27 -0.06 -0.06 0.30 0.12 0.13 -0.05 16 1 0.19 0.11 0.03 -0.31 -0.28 -0.09 -0.24 -0.10 -0.02 17 1 -0.04 0.04 -0.15 0.07 0.02 0.34 0.28 -0.07 0.31 18 1 0.09 -0.10 -0.01 -0.08 0.19 0.04 0.05 0.34 -0.01 19 1 -0.02 -0.04 -0.05 0.05 -0.06 0.13 0.16 0.22 0.06 13 14 15 A A A Frequencies -- 833.3782 864.2392 878.3673 Red. masses -- 1.3935 2.4877 2.1918 Frc consts -- 0.5702 1.0948 0.9963 IR Inten -- 1.7301 0.1977 1.4724 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.07 -0.13 0.08 -0.01 -0.04 -0.01 0.05 2 6 -0.04 -0.00 0.05 0.12 0.14 0.11 -0.10 -0.01 0.02 3 6 -0.06 -0.00 -0.06 0.13 -0.12 -0.09 0.14 -0.03 -0.02 4 6 0.01 -0.05 -0.08 -0.11 -0.06 -0.01 0.02 -0.06 0.02 5 6 0.02 -0.02 0.08 0.02 0.02 0.02 -0.13 0.08 -0.02 6 6 0.01 0.01 -0.04 -0.03 -0.05 -0.01 0.01 0.13 -0.02 7 6 -0.01 0.01 -0.01 0.01 -0.05 -0.00 0.13 0.03 -0.00 8 1 -0.08 0.03 0.02 0.15 0.04 0.02 -0.17 -0.08 -0.01 9 1 0.03 -0.01 0.02 0.20 0.02 -0.00 -0.10 -0.10 0.04 10 1 -0.02 0.01 0.02 -0.17 0.12 -0.01 0.47 -0.28 0.05 11 8 -0.00 -0.00 -0.02 0.03 0.03 -0.01 -0.02 -0.08 0.01 12 1 0.20 0.32 0.02 -0.16 0.05 0.04 -0.09 -0.10 0.03 13 1 0.01 -0.26 0.22 -0.35 -0.18 0.14 -0.15 -0.05 0.01 14 1 0.37 0.05 -0.06 0.01 -0.04 -0.07 -0.13 0.05 -0.00 15 1 -0.13 0.02 0.33 0.08 -0.33 -0.26 0.28 0.20 -0.27 16 1 0.31 0.07 0.05 0.01 0.04 0.09 0.15 0.14 0.04 17 1 -0.07 -0.08 -0.27 0.09 0.23 0.27 -0.32 0.15 -0.22 18 1 0.25 -0.24 -0.05 -0.16 -0.05 -0.07 0.10 -0.16 -0.02 19 1 -0.07 0.24 -0.22 -0.38 0.13 -0.15 -0.02 0.12 -0.11 16 17 18 A A A Frequencies -- 922.6500 944.8304 1001.5884 Red. masses -- 1.5493 2.1505 1.5491 Frc consts -- 0.7771 1.1311 0.9156 IR Inten -- 0.4404 9.1475 11.6503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.11 -0.07 0.16 0.04 -0.10 -0.01 -0.00 2 6 -0.01 -0.07 0.06 -0.00 -0.13 0.01 0.07 0.02 0.02 3 6 0.03 -0.04 0.07 0.02 -0.06 0.03 -0.07 -0.07 0.01 4 6 0.03 0.03 -0.10 0.09 0.15 0.04 0.08 0.05 -0.01 5 6 -0.02 0.01 0.08 -0.02 0.00 -0.05 0.01 -0.02 -0.01 6 6 -0.01 0.01 0.00 -0.04 -0.01 -0.00 0.00 0.02 0.00 7 6 0.02 -0.01 0.02 0.03 -0.09 -0.01 0.04 0.10 -0.02 8 1 0.13 -0.05 -0.02 0.20 0.07 0.05 -0.32 -0.04 -0.03 9 1 -0.06 0.04 -0.04 0.34 -0.01 0.01 -0.24 -0.07 0.05 10 1 -0.00 0.00 -0.04 -0.25 0.17 0.01 0.43 -0.26 0.05 11 8 -0.01 -0.01 -0.02 -0.04 -0.02 0.01 -0.01 -0.00 0.00 12 1 0.07 0.33 0.00 0.09 -0.14 -0.07 0.24 0.01 -0.06 13 1 0.05 -0.15 0.16 0.10 0.32 -0.20 0.27 0.10 -0.08 14 1 -0.11 0.39 0.13 -0.14 -0.10 0.03 -0.00 -0.15 -0.01 15 1 0.05 -0.16 -0.24 0.04 -0.06 -0.09 -0.19 -0.35 0.06 16 1 -0.03 0.39 0.12 0.25 -0.09 0.01 -0.02 -0.06 0.02 17 1 0.03 -0.21 -0.25 0.07 -0.27 -0.20 0.16 -0.06 0.11 18 1 -0.14 0.35 0.04 0.07 -0.16 -0.10 -0.23 -0.06 -0.04 19 1 0.04 -0.19 0.20 -0.05 0.36 -0.22 -0.29 -0.02 -0.06 19 20 21 A A A Frequencies -- 1042.6791 1063.1752 1084.5727 Red. masses -- 1.3062 1.8891 1.7189 Frc consts -- 0.8367 1.2581 1.1913 IR Inten -- 2.2930 2.3846 1.0524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.08 0.00 -0.01 0.02 -0.01 0.11 2 6 -0.01 0.01 0.03 0.12 -0.08 -0.04 -0.01 0.05 -0.09 3 6 -0.01 -0.01 -0.04 -0.02 0.13 0.04 0.00 -0.04 0.09 4 6 0.01 0.01 0.04 -0.01 -0.10 -0.01 0.02 0.01 -0.12 5 6 -0.00 -0.00 -0.01 -0.06 0.06 0.02 -0.01 0.01 0.09 6 6 0.00 0.00 -0.07 -0.08 0.02 -0.03 -0.02 0.00 -0.08 7 6 -0.00 0.01 0.13 0.06 -0.02 0.02 0.01 -0.01 0.04 8 1 0.51 -0.28 -0.15 0.13 -0.06 -0.03 0.17 -0.08 -0.04 9 1 -0.50 0.25 -0.22 -0.02 0.02 -0.03 -0.09 0.08 -0.07 10 1 0.01 -0.02 -0.23 0.10 -0.06 -0.03 -0.03 0.01 -0.07 11 8 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.01 12 1 0.04 -0.10 -0.01 -0.14 0.02 0.07 -0.35 0.23 0.04 13 1 0.00 0.08 -0.06 -0.01 -0.15 0.07 0.42 -0.10 0.05 14 1 0.04 -0.14 -0.05 0.09 0.18 0.04 -0.31 -0.21 0.07 15 1 -0.03 -0.01 0.06 0.10 0.47 0.12 0.05 -0.05 -0.17 16 1 0.16 -0.07 0.02 0.13 -0.31 -0.07 -0.22 -0.09 -0.09 17 1 -0.07 0.05 -0.05 0.42 -0.37 0.07 -0.01 0.14 0.20 18 1 0.24 0.11 0.04 -0.24 -0.07 -0.06 -0.05 -0.31 -0.04 19 1 -0.20 -0.07 -0.01 -0.22 0.00 -0.07 0.21 0.22 -0.11 22 23 24 A A A Frequencies -- 1105.0590 1144.1406 1161.5589 Red. masses -- 2.8578 1.2099 1.4996 Frc consts -- 2.0561 0.9331 1.1921 IR Inten -- 10.1699 8.1685 18.2734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.01 0.00 0.07 -0.08 0.03 -0.04 2 6 -0.03 -0.10 -0.03 0.00 0.00 -0.03 0.05 -0.08 0.00 3 6 0.12 0.06 0.02 -0.00 -0.00 -0.00 0.02 0.10 -0.01 4 6 -0.14 0.07 0.00 -0.01 -0.01 0.04 -0.08 -0.06 0.04 5 6 0.17 -0.14 0.03 0.01 -0.00 -0.06 0.03 -0.03 0.01 6 6 0.14 -0.11 -0.01 -0.02 -0.01 -0.06 -0.04 0.05 -0.01 7 6 -0.06 0.13 0.00 0.01 0.01 0.04 0.03 -0.01 0.00 8 1 -0.28 -0.05 -0.06 0.12 -0.09 -0.05 0.04 -0.00 0.00 9 1 -0.39 0.01 0.00 -0.12 0.07 -0.06 0.03 0.00 -0.00 10 1 0.18 -0.10 -0.01 0.03 -0.02 -0.06 0.04 -0.02 -0.00 11 8 -0.03 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 12 1 -0.47 -0.01 0.05 0.38 -0.04 -0.05 -0.01 -0.10 0.02 13 1 -0.22 0.05 0.03 -0.31 0.00 0.02 0.44 -0.00 -0.04 14 1 -0.09 0.19 0.05 0.13 0.34 0.04 0.11 0.18 0.00 15 1 0.18 0.14 -0.16 -0.04 -0.12 -0.02 -0.19 -0.44 -0.00 16 1 0.12 -0.10 -0.04 -0.29 0.25 0.02 0.17 -0.13 -0.01 17 1 0.03 -0.19 -0.12 0.10 -0.09 0.02 -0.33 0.35 0.01 18 1 -0.07 -0.12 -0.07 -0.36 -0.27 -0.08 -0.00 0.07 -0.02 19 1 -0.11 0.15 -0.11 0.35 0.18 -0.04 0.42 0.12 0.03 25 26 27 A A A Frequencies -- 1220.9139 1252.3930 1267.9808 Red. masses -- 2.7951 1.3361 1.3454 Frc consts -- 2.4548 1.2347 1.2745 IR Inten -- 18.6343 7.9968 20.5337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.03 -0.02 0.01 0.03 0.05 0.01 0.05 2 6 0.02 -0.05 -0.03 0.00 0.00 -0.12 -0.05 0.01 -0.03 3 6 0.00 0.01 0.01 0.02 0.01 0.11 0.04 -0.01 -0.07 4 6 -0.03 -0.03 0.02 -0.03 -0.01 -0.02 -0.05 -0.01 0.05 5 6 -0.07 0.10 -0.01 0.00 -0.01 -0.02 -0.05 -0.01 0.02 6 6 0.32 0.12 -0.01 -0.02 0.00 0.03 -0.05 -0.03 0.01 7 6 -0.13 -0.04 0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 8 1 0.07 0.09 0.05 -0.00 0.00 0.00 -0.04 -0.01 0.00 9 1 0.05 0.10 -0.07 0.00 -0.02 0.01 -0.02 -0.02 0.01 10 1 -0.36 0.19 -0.04 0.01 -0.00 0.01 0.01 0.01 0.01 11 8 -0.01 -0.05 0.00 0.00 0.00 0.00 0.04 0.04 -0.00 12 1 0.17 -0.00 -0.01 0.46 0.11 -0.07 -0.17 -0.15 0.03 13 1 0.30 0.02 -0.04 -0.20 -0.08 0.07 0.52 0.10 -0.09 14 1 0.07 0.21 0.04 -0.11 0.26 0.14 0.21 0.27 -0.04 15 1 -0.03 -0.11 -0.03 -0.01 -0.19 -0.13 -0.02 -0.17 -0.07 16 1 -0.06 -0.04 -0.02 -0.07 -0.24 -0.14 -0.30 0.30 0.01 17 1 -0.08 0.06 -0.01 -0.03 0.11 0.10 0.20 -0.28 -0.10 18 1 -0.39 -0.18 -0.07 0.57 0.06 0.09 0.23 -0.03 0.04 19 1 -0.48 -0.07 -0.10 -0.31 -0.01 -0.06 -0.33 -0.04 -0.04 28 29 30 A A A Frequencies -- 1317.8064 1343.4235 1358.8261 Red. masses -- 1.5188 1.5665 1.4353 Frc consts -- 1.5540 1.6657 1.5614 IR Inten -- 11.0310 23.6128 47.6602 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.08 -0.05 0.01 -0.09 0.00 0.01 2 6 -0.03 -0.00 0.04 0.03 -0.00 0.01 0.10 -0.08 -0.00 3 6 0.05 -0.03 0.02 0.03 0.02 -0.02 -0.02 0.03 -0.01 4 6 -0.15 0.00 -0.01 -0.09 0.00 -0.01 0.01 0.00 -0.01 5 6 -0.05 -0.03 -0.01 0.11 0.02 -0.00 -0.05 -0.03 -0.00 6 6 -0.02 -0.05 -0.00 0.00 0.08 0.00 0.04 -0.00 0.00 7 6 0.02 0.01 0.00 -0.08 0.01 -0.00 0.07 -0.02 0.00 8 1 -0.11 -0.03 -0.00 0.35 0.04 -0.05 -0.31 -0.00 0.07 9 1 -0.12 -0.02 -0.01 0.34 0.04 0.06 -0.31 -0.02 -0.08 10 1 -0.04 0.06 -0.01 0.24 -0.26 0.03 -0.26 0.27 -0.02 11 8 0.05 0.05 -0.00 -0.05 -0.05 0.00 0.02 0.02 -0.00 12 1 0.63 0.08 -0.13 0.22 0.02 -0.06 0.01 0.07 0.01 13 1 0.37 -0.00 -0.00 0.17 -0.01 0.02 -0.10 0.01 -0.03 14 1 -0.19 -0.26 -0.01 -0.10 -0.34 -0.07 -0.01 -0.27 -0.06 15 1 0.19 0.32 -0.02 0.09 0.19 0.01 0.03 0.20 0.06 16 1 0.19 -0.04 0.03 -0.24 0.29 0.06 -0.39 0.43 0.08 17 1 -0.05 0.02 0.01 0.20 -0.20 -0.02 -0.08 0.13 0.01 18 1 -0.27 -0.02 -0.05 0.28 0.03 0.07 0.31 0.01 0.04 19 1 0.01 -0.01 0.02 0.13 0.03 -0.00 0.09 0.07 0.00 31 32 33 A A A Frequencies -- 1360.3650 1367.3256 1399.9606 Red. masses -- 1.4338 1.6189 2.8479 Frc consts -- 1.5633 1.7832 3.2886 IR Inten -- 1.6819 38.0405 106.6807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.12 -0.07 -0.02 0.06 -0.04 0.01 2 6 0.08 -0.03 -0.02 -0.03 0.12 0.01 -0.01 0.02 -0.00 3 6 -0.08 -0.14 -0.01 -0.01 -0.09 -0.01 0.01 -0.03 -0.01 4 6 -0.01 0.04 0.01 -0.02 0.03 0.02 -0.05 0.02 -0.00 5 6 0.03 -0.00 0.01 -0.03 -0.03 0.00 0.24 0.04 0.00 6 6 -0.02 -0.02 0.00 0.07 0.02 -0.00 -0.12 0.16 -0.01 7 6 -0.03 0.02 -0.00 0.02 -0.01 0.00 0.13 -0.08 0.01 8 1 0.11 -0.02 -0.04 -0.14 0.01 0.04 -0.38 0.17 0.21 9 1 0.11 -0.02 0.05 -0.14 0.00 -0.05 -0.34 0.14 -0.25 10 1 0.13 -0.12 0.02 -0.15 0.14 -0.02 -0.33 0.34 -0.04 11 8 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.12 -0.09 0.00 12 1 -0.07 -0.03 -0.01 0.01 -0.08 -0.03 0.02 -0.10 -0.05 13 1 0.17 0.08 -0.03 0.15 0.04 0.00 0.14 -0.04 0.08 14 1 0.19 0.47 0.06 0.13 0.30 0.03 -0.04 0.11 0.02 15 1 0.17 0.54 0.08 0.10 0.15 -0.06 0.04 0.11 0.05 16 1 -0.09 0.04 -0.00 0.18 -0.30 -0.05 0.02 -0.05 -0.02 17 1 -0.28 0.41 0.12 0.33 -0.28 0.02 0.03 -0.02 0.01 18 1 0.02 0.04 0.00 0.27 0.09 0.07 -0.18 -0.03 -0.01 19 1 -0.07 0.03 -0.03 0.53 0.08 0.04 -0.27 -0.12 -0.02 34 35 36 A A A Frequencies -- 1463.8163 1477.1267 1479.1123 Red. masses -- 1.1146 1.1143 1.0802 Frc consts -- 1.4072 1.4325 1.3924 IR Inten -- 23.0798 42.2359 7.4783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 2 6 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 3 6 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 4 6 -0.01 -0.07 0.03 0.01 0.01 -0.00 0.01 0.02 -0.01 5 6 0.03 0.03 -0.00 -0.03 -0.06 0.00 -0.01 0.01 -0.00 6 6 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 7 6 0.01 0.00 -0.00 -0.02 -0.05 0.02 -0.00 0.00 -0.03 8 1 -0.01 -0.02 -0.01 -0.14 0.45 0.31 0.17 0.08 0.01 9 1 -0.03 -0.03 0.01 0.11 0.54 -0.42 -0.17 -0.11 0.04 10 1 -0.02 0.02 0.02 0.22 -0.26 -0.19 -0.02 0.03 0.32 11 8 -0.02 -0.02 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 12 1 0.01 0.54 0.22 -0.02 0.01 0.00 -0.02 -0.23 -0.09 13 1 -0.04 0.35 -0.50 -0.04 0.01 -0.01 0.03 -0.14 0.20 14 1 0.16 -0.02 -0.01 -0.02 0.02 0.00 -0.20 0.10 0.01 15 1 0.04 0.01 -0.16 -0.00 0.01 0.02 -0.06 -0.02 0.23 16 1 0.25 0.18 0.01 0.09 0.09 0.00 0.36 0.35 0.01 17 1 0.08 -0.01 0.30 0.02 0.02 0.13 0.12 0.02 0.49 18 1 0.05 -0.10 -0.04 0.02 -0.03 -0.01 0.08 -0.16 -0.07 19 1 0.02 -0.08 0.10 -0.00 -0.01 0.02 0.01 -0.11 0.14 37 38 39 A A A Frequencies -- 1479.8796 1482.2835 1496.9061 Red. masses -- 1.0768 1.0886 1.1208 Frc consts -- 1.3894 1.4092 1.4797 IR Inten -- 2.9634 22.0306 15.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.01 0.01 -0.04 0.01 0.02 -0.06 0.02 2 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.03 -0.02 3 6 -0.04 0.01 0.03 0.03 -0.01 -0.02 -0.04 0.02 0.03 4 6 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.02 -0.00 5 6 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.03 0.00 6 6 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 7 6 -0.00 -0.01 -0.04 -0.00 -0.02 -0.04 0.00 -0.00 -0.00 8 1 0.23 0.28 0.12 0.25 0.27 0.11 0.04 0.00 -0.01 9 1 -0.24 -0.01 -0.07 -0.26 -0.04 -0.05 -0.03 -0.03 0.02 10 1 0.05 -0.03 0.45 0.03 -0.02 0.48 -0.02 0.01 0.06 11 8 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 12 1 0.02 -0.06 -0.03 -0.01 0.21 0.08 -0.00 -0.11 -0.05 13 1 0.01 -0.04 0.07 -0.04 0.13 -0.20 -0.02 -0.07 0.11 14 1 0.38 -0.15 -0.02 -0.28 0.11 0.02 0.37 -0.16 -0.02 15 1 0.08 0.02 -0.40 -0.05 -0.01 0.29 0.07 0.01 -0.40 16 1 -0.12 -0.14 -0.01 -0.12 -0.10 -0.00 0.19 0.19 0.01 17 1 -0.06 0.01 -0.18 -0.02 -0.02 -0.15 0.04 0.01 0.26 18 1 0.05 -0.26 -0.12 -0.10 0.28 0.12 -0.14 0.42 0.18 19 1 0.01 -0.17 0.23 -0.01 0.20 -0.27 -0.05 0.29 -0.40 40 41 42 A A A Frequencies -- 1595.5902 2781.7782 2868.5064 Red. masses -- 4.3929 1.0823 1.0804 Frc consts -- 6.5893 4.9346 5.2378 IR Inten -- 418.6658 312.6126 183.5765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 0.01 0.02 -0.08 0.01 -0.03 -0.01 2 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.05 0.40 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.04 -0.35 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.07 8 1 -0.24 0.23 0.19 0.01 -0.00 -0.00 0.12 -0.45 0.73 9 1 -0.21 0.20 -0.23 -0.01 0.04 0.05 -0.05 0.16 0.15 10 1 0.14 -0.09 0.01 -0.00 -0.01 0.00 0.04 0.05 -0.03 11 8 -0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 -0.12 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.23 -0.09 0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 15 1 -0.04 -0.06 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 16 1 -0.04 -0.01 0.00 -0.00 0.00 -0.04 0.00 0.00 -0.03 17 1 -0.03 0.01 -0.04 0.02 0.03 -0.01 -0.02 -0.02 0.01 18 1 0.15 0.29 0.17 -0.07 -0.39 0.90 0.00 0.02 -0.08 19 1 0.22 0.23 -0.21 -0.03 0.13 0.05 -0.09 0.32 0.26 43 44 45 A A A Frequencies -- 2882.6814 2890.2436 2951.0191 Red. masses -- 1.0800 1.0523 1.0665 Frc consts -- 5.2878 5.1793 5.4719 IR Inten -- 89.9953 411.8602 57.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.01 -0.02 -0.01 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.02 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.01 0.05 0.02 -0.05 -0.03 -0.00 0.00 0.00 8 1 -0.04 0.16 -0.24 -0.05 0.17 -0.34 0.00 -0.00 0.00 9 1 0.08 -0.29 -0.34 -0.16 0.52 0.65 0.00 -0.00 -0.00 10 1 0.01 0.02 0.02 -0.08 -0.11 -0.00 0.00 -0.00 0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.09 -0.27 13 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.09 0.08 14 1 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.04 -0.22 15 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.74 -0.29 0.18 16 1 0.00 0.01 -0.06 0.00 0.00 -0.02 0.00 0.03 -0.15 17 1 -0.05 -0.05 0.02 -0.04 -0.04 0.01 -0.29 -0.26 0.10 18 1 0.02 0.02 -0.10 0.01 0.03 -0.10 -0.00 -0.00 0.01 19 1 -0.18 0.62 0.51 -0.06 0.24 0.20 0.01 -0.04 -0.03 46 47 48 A A A Frequencies -- 2963.3641 2973.2156 2985.4665 Red. masses -- 1.0715 1.0604 1.0961 Frc consts -- 5.5436 5.5231 5.7561 IR Inten -- 90.0728 137.5050 89.9610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 2 6 0.02 0.02 0.00 0.03 0.02 0.03 -0.03 -0.03 0.04 3 6 0.00 -0.00 0.02 0.02 -0.00 -0.04 -0.04 0.02 -0.05 4 6 -0.01 0.03 -0.06 0.00 -0.00 0.02 -0.01 0.02 -0.02 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.01 9 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.15 -0.27 0.77 -0.03 0.06 -0.16 0.06 -0.11 0.33 13 1 -0.00 -0.10 -0.10 0.00 -0.05 -0.04 -0.00 -0.13 -0.11 14 1 -0.02 0.04 -0.31 0.03 -0.08 0.52 0.02 -0.07 0.51 15 1 0.00 0.00 0.01 -0.27 0.11 -0.07 0.41 -0.16 0.09 16 1 0.00 0.03 -0.14 -0.00 0.08 -0.50 -0.02 0.05 -0.37 17 1 -0.30 -0.27 0.10 -0.41 -0.37 0.14 0.35 0.31 -0.11 18 1 0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.03 19 1 0.01 -0.03 -0.02 0.02 -0.06 -0.05 -0.00 0.01 0.01 49 50 51 A A A Frequencies -- 3005.2438 3022.5016 3075.8769 Red. masses -- 1.0952 1.0911 1.0869 Frc consts -- 5.8277 5.8729 6.0585 IR Inten -- 133.2209 84.8178 18.4185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.02 0.02 -0.07 0.00 0.00 -0.01 0.00 -0.00 0.00 3 6 -0.02 0.01 -0.04 -0.00 0.00 -0.02 0.00 -0.00 -0.00 4 6 -0.00 0.02 0.01 -0.00 -0.05 -0.06 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.07 0.00 8 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.07 9 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.05 0.08 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.66 0.73 -0.03 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.02 -0.03 0.11 0.04 -0.09 0.20 -0.00 0.00 -0.00 13 1 0.00 -0.23 -0.18 -0.01 0.74 0.55 0.00 0.01 0.00 14 1 0.02 -0.07 0.47 0.01 -0.04 0.26 0.00 -0.00 0.00 15 1 0.18 -0.07 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 16 1 0.02 -0.10 0.72 0.00 -0.02 0.13 -0.00 0.00 -0.00 17 1 -0.22 -0.20 0.06 -0.04 -0.04 0.01 -0.00 0.00 -0.00 18 1 -0.00 -0.02 0.04 -0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.01 0.03 0.02 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 111.08099 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 634.273691 893.397641 1441.969108 X 0.993036 -0.117786 0.002307 Y 0.117784 0.993039 0.000847 Z -0.002390 -0.000569 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13656 0.09695 0.06007 Rotational constants (GHZ): 2.84537 2.02009 1.25158 Zero-point vibrational energy 426543.0 (Joules/Mol) 101.94622 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 176.04 191.70 236.22 364.36 419.45 (Kelvin) 447.76 562.34 662.93 702.87 829.75 909.89 974.90 1199.05 1243.45 1263.77 1327.49 1359.40 1441.06 1500.18 1529.67 1560.46 1589.93 1646.16 1671.22 1756.62 1801.91 1824.34 1896.03 1932.89 1955.05 1957.26 1967.28 2014.23 2106.11 2125.26 2128.11 2129.22 2132.68 2153.71 2295.70 4002.36 4127.14 4147.54 4158.42 4245.86 4263.62 4277.79 4295.42 4323.88 4348.71 4425.50 Zero-point correction= 0.162462 (Hartree/Particle) Thermal correction to Energy= 0.170445 Thermal correction to Enthalpy= 0.171390 Thermal correction to Gibbs Free Energy= 0.130331 Sum of electronic and zero-point Energies= -348.556906 Sum of electronic and thermal Energies= -348.548923 Sum of electronic and thermal Enthalpies= -348.547978 Sum of electronic and thermal Free Energies= -348.589037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.956 30.277 86.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.031 Rotational 0.889 2.981 28.193 Vibrational 105.179 24.315 18.190 Vibration 1 0.610 1.930 3.063 Vibration 2 0.613 1.920 2.899 Vibration 3 0.623 1.886 2.501 Vibration 4 0.664 1.757 1.708 Vibration 5 0.687 1.690 1.465 Vibration 6 0.700 1.652 1.356 Vibration 7 0.759 1.490 0.997 Vibration 8 0.819 1.337 0.764 Vibration 9 0.844 1.276 0.687 Vibration 10 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.112668D-59 -59.948201 -138.035835 Total V=0 0.601035D+15 14.778900 34.029674 Vib (Bot) 0.756660D-73 -73.121099 -168.367553 Vib (Bot) 1 0.166934D+01 0.222544 0.512427 Vib (Bot) 2 0.152880D+01 0.184350 0.424482 Vib (Bot) 3 0.122975D+01 0.089817 0.206811 Vib (Bot) 4 0.769499D+00 -0.113792 -0.262015 Vib (Bot) 5 0.655411D+00 -0.183486 -0.422492 Vib (Bot) 6 0.607188D+00 -0.216677 -0.498916 Vib (Bot) 7 0.459063D+00 -0.338128 -0.778568 Vib (Bot) 8 0.368914D+00 -0.433075 -0.997193 Vib (Bot) 9 0.339845D+00 -0.468719 -1.079266 Vib (Bot) 10 0.265102D+00 -0.576587 -1.327640 Vib (V=0) 0.403647D+02 1.606002 3.697956 Vib (V=0) 1 0.224261D+01 0.350754 0.807640 Vib (V=0) 2 0.210849D+01 0.323971 0.745970 Vib (V=0) 3 0.182751D+01 0.261860 0.602955 Vib (V=0) 4 0.141768D+01 0.151577 0.349019 Vib (V=0) 5 0.132436D+01 0.122005 0.280927 Vib (V=0) 6 0.128656D+01 0.109430 0.251972 Vib (V=0) 7 0.117878D+01 0.071432 0.164478 Vib (V=0) 8 0.112137D+01 0.049748 0.114549 Vib (V=0) 9 0.110456D+01 0.043190 0.099448 Vib (V=0) 10 0.106593D+01 0.027730 0.063850 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.460165D+08 7.662913 17.644510 Rotational 0.323582D+06 5.509984 12.687208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042121 -0.000045502 0.000013664 2 6 -0.000008260 -0.000024144 -0.000001209 3 6 -0.000017802 -0.000022629 0.000040074 4 6 -0.000001298 0.000027419 -0.000013782 5 6 0.000015392 0.000012722 -0.000013363 6 6 0.000024965 0.000033122 -0.000041793 7 6 -0.000014094 -0.000025201 0.000025304 8 1 -0.000008148 -0.000001117 0.000001499 9 1 0.000003022 0.000011226 -0.000010975 10 1 0.000005983 0.000007073 0.000000954 11 8 -0.000007372 -0.000008916 0.000002670 12 1 0.000001490 -0.000011490 0.000014378 13 1 0.000008628 -0.000001612 0.000001739 14 1 -0.000001697 0.000000616 -0.000005288 15 1 0.000012498 0.000013502 -0.000016718 16 1 -0.000001184 0.000003235 -0.000002176 17 1 0.000002306 0.000005132 -0.000002940 18 1 0.000001143 0.000017707 0.000015546 19 1 0.000026549 0.000008857 -0.000007583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045502 RMS 0.000017095 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036484 RMS 0.000008278 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00230 0.00397 0.00528 0.00943 Eigenvalues --- 0.02135 0.02609 0.03393 0.03860 0.03891 Eigenvalues --- 0.04101 0.04242 0.04540 0.05605 0.05696 Eigenvalues --- 0.05863 0.06025 0.06728 0.07376 0.07648 Eigenvalues --- 0.08072 0.09004 0.09948 0.10227 0.11185 Eigenvalues --- 0.12824 0.14519 0.17610 0.17955 0.18695 Eigenvalues --- 0.20501 0.21741 0.24737 0.25116 0.25952 Eigenvalues --- 0.27379 0.27781 0.28722 0.28867 0.29710 Eigenvalues --- 0.30903 0.31167 0.31233 0.31319 0.32074 Eigenvalues --- 0.32371 0.32603 0.32911 0.34139 0.41588 Eigenvalues --- 0.58981 Angle between quadratic step and forces= 76.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095058 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89403 -0.00000 0.00000 -0.00001 -0.00001 2.89401 R2 2.84530 0.00004 0.00000 0.00018 0.00018 2.84548 R3 2.10336 -0.00002 0.00000 -0.00009 -0.00009 2.10327 R4 2.08853 -0.00002 0.00000 -0.00009 -0.00009 2.08844 R5 2.88669 0.00001 0.00000 0.00003 0.00003 2.88672 R6 2.07449 0.00000 0.00000 0.00001 0.00001 2.07449 R7 2.07648 -0.00001 0.00000 -0.00002 -0.00002 2.07646 R8 2.89280 0.00002 0.00000 0.00013 0.00013 2.89293 R9 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 R10 2.07763 -0.00002 0.00000 -0.00007 -0.00007 2.07757 R11 2.91615 0.00001 0.00000 0.00002 0.00002 2.91617 R12 2.07779 -0.00000 0.00000 -0.00001 -0.00001 2.07778 R13 2.06981 0.00001 0.00000 0.00003 0.00003 2.06985 R14 2.61579 0.00000 0.00000 -0.00001 -0.00001 2.61578 R15 2.41813 -0.00001 0.00000 -0.00002 -0.00002 2.41811 R16 2.83489 -0.00002 0.00000 -0.00008 -0.00008 2.83481 R17 2.09135 -0.00000 0.00000 -0.00004 -0.00004 2.09131 R18 2.08897 0.00000 0.00000 0.00006 0.00006 2.08903 R19 2.06338 0.00001 0.00000 0.00004 0.00004 2.06342 A1 1.98816 0.00001 0.00000 0.00006 0.00006 1.98822 A2 1.88730 -0.00001 0.00000 -0.00006 -0.00006 1.88725 A3 1.89510 0.00001 0.00000 0.00015 0.00015 1.89525 A4 1.94966 0.00000 0.00000 -0.00006 -0.00006 1.94960 A5 1.92081 -0.00002 0.00000 -0.00020 -0.00020 1.92062 A6 1.81393 0.00000 0.00000 0.00012 0.00012 1.81405 A7 1.92325 -0.00001 0.00000 -0.00007 -0.00007 1.92318 A8 1.90774 -0.00000 0.00000 -0.00000 -0.00000 1.90774 A9 1.92902 0.00000 0.00000 0.00000 0.00000 1.92903 A10 1.89801 0.00000 0.00000 0.00003 0.00003 1.89804 A11 1.93644 0.00000 0.00000 0.00002 0.00002 1.93647 A12 1.86814 -0.00000 0.00000 0.00002 0.00002 1.86816 A13 1.92364 0.00000 0.00000 0.00003 0.00003 1.92367 A14 1.89625 -0.00000 0.00000 -0.00005 -0.00005 1.89620 A15 1.93485 0.00001 0.00000 0.00015 0.00015 1.93500 A16 1.91154 -0.00000 0.00000 -0.00002 -0.00002 1.91153 A17 1.93688 -0.00001 0.00000 -0.00017 -0.00017 1.93671 A18 1.85909 0.00000 0.00000 0.00007 0.00007 1.85916 A19 2.01147 0.00000 0.00000 0.00009 0.00009 2.01156 A20 1.91962 -0.00001 0.00000 -0.00015 -0.00015 1.91947 A21 1.93447 -0.00000 0.00000 -0.00007 -0.00007 1.93439 A22 1.88157 0.00001 0.00000 0.00017 0.00017 1.88175 A23 1.86103 -0.00000 0.00000 -0.00001 -0.00001 1.86102 A24 1.84747 0.00000 0.00000 -0.00004 -0.00004 1.84743 A25 2.06628 -0.00001 0.00000 -0.00005 -0.00005 2.06623 A26 2.00623 0.00000 0.00000 0.00002 0.00002 2.00626 A27 2.21063 0.00000 0.00000 0.00003 0.00003 2.21065 A28 2.16586 -0.00000 0.00000 -0.00001 -0.00001 2.16584 A29 2.02170 -0.00001 0.00000 -0.00007 -0.00007 2.02163 A30 2.09443 0.00001 0.00000 0.00009 0.00009 2.09452 A31 1.96770 -0.00000 0.00000 -0.00013 -0.00013 1.96757 A32 1.96833 0.00002 0.00000 0.00029 0.00029 1.96862 A33 1.91161 -0.00001 0.00000 -0.00007 -0.00007 1.91154 A34 1.84138 -0.00001 0.00000 -0.00002 -0.00002 1.84135 A35 1.88307 0.00001 0.00000 0.00019 0.00019 1.88326 A36 1.88770 -0.00001 0.00000 -0.00027 -0.00027 1.88743 D1 -0.79372 0.00000 0.00000 -0.00003 -0.00003 -0.79375 D2 1.29113 -0.00000 0.00000 -0.00004 -0.00004 1.29109 D3 -2.94030 -0.00000 0.00000 -0.00001 -0.00001 -2.94032 D4 1.38477 0.00000 0.00000 -0.00011 -0.00011 1.38466 D5 -2.81357 -0.00000 0.00000 -0.00012 -0.00012 -2.81369 D6 -0.76182 -0.00000 0.00000 -0.00010 -0.00010 -0.76191 D7 -2.94067 0.00001 0.00000 0.00007 0.00007 -2.94061 D8 -0.85583 0.00000 0.00000 0.00006 0.00006 -0.85577 D9 1.19593 0.00000 0.00000 0.00008 0.00008 1.19601 D10 0.27521 0.00000 0.00000 -0.00007 -0.00007 0.27513 D11 -2.91927 -0.00000 0.00000 0.00016 0.00016 -2.91911 D12 -1.86958 0.00000 0.00000 0.00001 0.00001 -1.86957 D13 1.21913 0.00000 0.00000 0.00024 0.00024 1.21937 D14 2.40807 0.00001 0.00000 0.00002 0.00002 2.40809 D15 -0.78640 0.00001 0.00000 0.00025 0.00025 -0.78615 D16 1.05762 -0.00000 0.00000 -0.00005 -0.00005 1.05757 D17 -1.03693 -0.00000 0.00000 -0.00002 -0.00002 -1.03694 D18 -3.07415 -0.00001 0.00000 -0.00016 -0.00016 -3.07431 D19 -1.03312 0.00000 0.00000 -0.00003 -0.00003 -1.03315 D20 -3.12767 0.00000 0.00000 0.00001 0.00001 -3.12767 D21 1.11829 -0.00000 0.00000 -0.00013 -0.00013 1.11815 D22 -3.08332 -0.00000 0.00000 -0.00008 -0.00008 -3.08340 D23 1.10531 0.00000 0.00000 -0.00005 -0.00005 1.10527 D24 -0.93191 -0.00001 0.00000 -0.00018 -0.00018 -0.93210 D25 -0.80427 -0.00000 0.00000 0.00015 0.00015 -0.80412 D26 1.32664 0.00001 0.00000 0.00033 0.00033 1.32697 D27 -2.91962 0.00000 0.00000 0.00015 0.00015 -2.91948 D28 1.28102 -0.00001 0.00000 0.00009 0.00009 1.28111 D29 -2.87125 0.00001 0.00000 0.00027 0.00027 -2.87098 D30 -0.83433 -0.00000 0.00000 0.00009 0.00009 -0.83424 D31 -2.95450 -0.00001 0.00000 0.00006 0.00006 -2.95443 D32 -0.82358 0.00000 0.00000 0.00025 0.00025 -0.82334 D33 1.21334 -0.00001 0.00000 0.00006 0.00006 1.21340 D34 0.28071 -0.00000 0.00000 -0.00029 -0.00029 0.28042 D35 -2.86996 -0.00000 0.00000 -0.00024 -0.00024 -2.87020 D36 -1.87051 0.00000 0.00000 -0.00029 -0.00029 -1.87081 D37 1.26200 0.00000 0.00000 -0.00024 -0.00024 1.26176 D38 2.43542 -0.00000 0.00000 -0.00032 -0.00032 2.43510 D39 -0.71525 -0.00000 0.00000 -0.00027 -0.00027 -0.71552 D40 -0.00860 0.00000 0.00000 0.00025 0.00025 -0.00834 D41 -3.09522 0.00000 0.00000 0.00002 0.00002 -3.09521 D42 -3.13993 0.00000 0.00000 0.00020 0.00020 -3.13973 D43 0.05663 0.00000 0.00000 -0.00004 -0.00004 0.05659 D44 -1.03987 0.00000 0.00000 0.00293 0.00293 -1.03694 D45 1.04339 0.00001 0.00000 0.00302 0.00302 1.04641 D46 -3.13669 0.00000 0.00000 0.00282 0.00282 -3.13387 D47 2.05116 0.00000 0.00000 0.00315 0.00315 2.05430 D48 -2.14877 0.00001 0.00000 0.00323 0.00323 -2.14553 D49 -0.04567 0.00000 0.00000 0.00304 0.00304 -0.04263 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005400 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-7.543780D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5058 -DE/DX = 0.0 ! ! R3 R(1,18) 1.113 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1052 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5276 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5309 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5432 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0995 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3842 -DE/DX = 0.0 ! ! R15 R(5,11) 1.2796 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5001 -DE/DX = 0.0 ! ! R17 R(7,8) 1.1067 -DE/DX = 0.0 ! ! R18 R(7,9) 1.1055 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.9169 -DE/DX = 0.0 ! ! A2 A(2,1,18) 108.1312 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.5899 -DE/DX = 0.0 ! ! A4 A(6,1,18) 111.7039 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.0433 -DE/DX = 0.0 ! ! A6 A(18,1,19) 103.9371 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1901 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.3055 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5252 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.7496 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.9513 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.0376 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.218 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.6444 -DE/DX = 0.0 ! ! A15 A(2,3,15) 110.8671 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.5226 -DE/DX = 0.0 ! ! A17 A(4,3,15) 110.9652 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.5221 -DE/DX = 0.0 ! ! A19 A(3,4,5) 115.2541 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.9777 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.8327 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.8162 -DE/DX = 0.0 ! ! A23 A(5,4,13) 106.6287 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.8499 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.3864 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.9501 -DE/DX = 0.0 ! ! A27 A(6,5,11) 126.6612 -DE/DX = 0.0 ! ! A28 A(1,6,5) 124.0937 -DE/DX = 0.0 ! ! A29 A(1,6,7) 115.831 -DE/DX = 0.0 ! ! A30 A(5,6,7) 120.0069 -DE/DX = 0.0 ! ! A31 A(6,7,8) 112.7337 -DE/DX = 0.0 ! ! A32 A(6,7,9) 112.7934 -DE/DX = 0.0 ! ! A33 A(6,7,10) 109.523 -DE/DX = 0.0 ! ! A34 A(8,7,9) 105.5017 -DE/DX = 0.0 ! ! A35 A(8,7,10) 107.903 -DE/DX = 0.0 ! ! A36 A(9,7,10) 108.142 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.4784 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 73.9739 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -168.4678 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 79.3349 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -161.2127 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -43.6544 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -168.4844 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -49.032 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 68.5263 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.7641 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -167.2527 -DE/DX = 0.0 ! ! D12 D(18,1,6,5) -107.1187 -DE/DX = 0.0 ! ! D13 D(18,1,6,7) 69.8646 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) 137.9736 -DE/DX = 0.0 ! ! D15 D(19,1,6,7) -45.0432 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 60.5943 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -59.4126 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) -176.1449 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) -59.1953 -DE/DX = 0.0 ! ! D20 D(16,2,3,14) -179.2021 -DE/DX = 0.0 ! ! D21 D(16,2,3,15) 64.0655 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -176.666 -DE/DX = 0.0 ! ! D23 D(17,2,3,14) 63.3271 -DE/DX = 0.0 ! ! D24 D(17,2,3,15) -53.4052 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -46.0729 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.03 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.2736 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 73.4022 -DE/DX = 0.0 ! ! D29 D(14,3,4,12) -164.495 -DE/DX = 0.0 ! ! D30 D(14,3,4,13) -47.7985 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -169.2765 -DE/DX = 0.0 ! ! D32 D(15,3,4,12) -47.1736 -DE/DX = 0.0 ! ! D33 D(15,3,4,13) 69.5228 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 16.0671 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -164.4502 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -107.1894 -DE/DX = 0.0 ! ! D37 D(12,4,5,11) 72.2933 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 139.521 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -40.9963 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.478 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -177.3422 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.8933 -DE/DX = 0.0 ! ! D43 D(11,5,6,7) 3.2425 -DE/DX = 0.0 ! ! D44 D(1,6,7,8) -59.4122 -DE/DX = 0.0 ! ! D45 D(1,6,7,9) 59.9547 -DE/DX = 0.0 ! ! D46 D(1,6,7,10) -179.5576 -DE/DX = 0.0 ! ! D47 D(5,6,7,8) 117.7029 -DE/DX = 0.0 ! ! D48 D(5,6,7,9) -122.9301 -DE/DX = 0.0 ! ! D49 D(5,6,7,10) -2.4425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.228458D+01 0.580682D+01 0.193695D+02 x -0.131631D+01 -0.334574D+01 -0.111602D+02 y -0.145428D+01 -0.369641D+01 -0.123299D+02 z 0.117119D+01 0.297686D+01 0.992975D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109400D+03 0.162115D+02 0.180377D+02 aniso 0.422125D+02 0.625525D+01 0.695991D+01 xx 0.106120D+03 0.157254D+02 0.174968D+02 yx 0.201469D+02 0.298547D+01 0.332178D+01 yy 0.102793D+03 0.152323D+02 0.169482D+02 zx 0.101851D+02 0.150927D+01 0.167929D+01 zy -0.286969D+01 -0.425244D+00 -0.473148D+00 zz 0.119288D+03 0.176767D+02 0.196680D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04071743 -0.02426235 -0.05267187 6 1.66257448 1.83406631 1.46112415 6 4.35897433 1.87170692 0.43107914 6 4.36026971 2.71437788 -2.33626457 6 2.35484340 1.43872713 -4.02591420 6 0.36741282 0.19027621 -2.87099686 6 -1.55887405 -1.16934356 -4.44499321 1 -1.59883778 -3.22723457 -4.07454316 1 -3.50684715 -0.50105304 -4.09488589 1 -1.13417852 -0.89343211 -6.44525482 8 2.72138369 1.68046442 -6.40384443 1 4.07550005 4.76924442 -2.45305029 1 6.19708178 2.34718815 -3.21683741 1 5.15075213 -0.04162777 0.57392922 1 5.57403096 3.10137144 1.58351965 1 0.85865707 3.73920816 1.29485529 1 1.64506139 1.34024609 3.47795150 1 0.45942920 -1.96803483 0.63331028 1 -1.96235629 0.26945120 0.46053239 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.228458D+01 0.580682D+01 0.193695D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.228458D+01 0.580682D+01 0.193695D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109400D+03 0.162115D+02 0.180377D+02 aniso 0.422125D+02 0.625525D+01 0.695991D+01 xx 0.112633D+03 0.166905D+02 0.185707D+02 yx 0.209877D+02 0.311006D+01 0.346041D+01 yy 0.967009D+02 0.143296D+02 0.159438D+02 zx -0.171610D+01 -0.254300D+00 -0.282947D+00 zy -0.445672D+01 -0.660418D+00 -0.734814D+00 zz 0.118867D+03 0.176143D+02 0.195986D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H11O1(1-)\ESSELMAN\14 -Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C7H11O(-1) methylcyclohexane enolate intermediate 1\ \-1,1\C,0.0359905894,0.0031186534,-0.0100471795\C,0.0058879027,0.00504 18349,1.5211081165\C,1.4288388672,0.0206268907,2.0764820345\C,2.165009 5996,1.279121684,1.6100030953\C,2.0155371277,1.6113920085,0.1104702195 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THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 44 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 44 minutes 26.4 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:30:39 2025.