Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385121/Gau-42857.inp" -scrdir="/scratch/webmo-1704971/385121/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 42859. 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 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #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; ------------------------------------------------ C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 O 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 O 12 B14 11 A13 10 D12 0 H 11 B15 12 A14 13 D13 0 H 11 B16 12 A15 13 D14 0 H 4 B17 3 A16 2 D15 0 H 3 B18 2 A17 7 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50815 B2 1.40107 B3 1.3832 B4 1.39676 B5 1.39079 B6 1.39659 B7 1.0846 B8 1.08124 B9 1.37218 B10 1.40673 B11 1.51467 B12 1.34191 B13 0.97094 B14 1.20464 B15 1.09617 B16 1.09617 B17 1.08286 B18 1.08499 B19 1.09101 B20 1.09344 B21 1.09344 A1 120.85021 A2 121.57309 A3 120.00688 A4 119.58005 A5 119.43995 A6 118.56624 A7 121.47084 A8 115.56855 A9 117.92911 A10 111.85761 A11 114.67295 A12 106.50292 A13 121.56216 A14 106.81553 A15 106.81553 A16 121.27516 A17 119.48464 A18 111.27827 A19 111.40787 A20 111.40787 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 -180. D11 180. D12 0. D13 57.47216 D14 -57.47216 D15 180. D16 180. D17 180. D18 -59.49484 D19 59.49484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 estimate D2E/DX2 ! ! R2 R(1,20) 1.091 estimate D2E/DX2 ! ! R3 R(1,21) 1.0934 estimate D2E/DX2 ! ! R4 R(1,22) 1.0934 estimate D2E/DX2 ! ! R5 R(2,3) 1.4011 estimate D2E/DX2 ! ! R6 R(2,7) 1.3896 estimate D2E/DX2 ! ! R7 R(3,4) 1.3832 estimate D2E/DX2 ! ! R8 R(3,19) 1.085 estimate D2E/DX2 ! ! R9 R(4,5) 1.3968 estimate D2E/DX2 ! ! R10 R(4,18) 1.0829 estimate D2E/DX2 ! ! R11 R(5,6) 1.3908 estimate D2E/DX2 ! ! R12 R(5,10) 1.3722 estimate D2E/DX2 ! ! R13 R(6,7) 1.3966 estimate D2E/DX2 ! ! R14 R(6,9) 1.0812 estimate D2E/DX2 ! ! R15 R(7,8) 1.0846 estimate D2E/DX2 ! ! R16 R(10,11) 1.4067 estimate D2E/DX2 ! ! R17 R(11,12) 1.5147 estimate D2E/DX2 ! ! R18 R(11,16) 1.0962 estimate D2E/DX2 ! ! R19 R(11,17) 1.0962 estimate D2E/DX2 ! ! R20 R(12,13) 1.3419 estimate D2E/DX2 ! ! R21 R(12,15) 1.2046 estimate D2E/DX2 ! ! R22 R(13,14) 0.9709 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.2783 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.4079 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.4079 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.9337 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.9337 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.6697 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8502 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6835 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.4663 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5731 estimate D2E/DX2 ! ! A11 A(2,3,19) 119.4846 estimate D2E/DX2 ! ! A12 A(4,3,19) 118.9423 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0069 estimate D2E/DX2 ! ! A14 A(3,4,18) 121.2752 estimate D2E/DX2 ! ! A15 A(5,4,18) 118.718 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.58 estimate D2E/DX2 ! ! A17 A(4,5,10) 115.5685 estimate D2E/DX2 ! ! A18 A(6,5,10) 124.8514 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.44 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.4708 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.0892 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.9338 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.5 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.5662 estimate D2E/DX2 ! ! A25 A(5,10,11) 117.9291 estimate D2E/DX2 ! ! A26 A(10,11,12) 111.8576 estimate D2E/DX2 ! ! A27 A(10,11,16) 111.7164 estimate D2E/DX2 ! ! A28 A(10,11,17) 111.7164 estimate D2E/DX2 ! ! A29 A(12,11,16) 106.8155 estimate D2E/DX2 ! ! A30 A(12,11,17) 106.8155 estimate D2E/DX2 ! ! A31 A(16,11,17) 107.623 estimate D2E/DX2 ! ! A32 A(11,12,13) 114.673 estimate D2E/DX2 ! ! A33 A(11,12,15) 121.5622 estimate D2E/DX2 ! ! A34 A(13,12,15) 123.7649 estimate D2E/DX2 ! ! A35 A(12,13,14) 106.5029 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -59.4948 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 120.5052 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 59.4948 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -120.5052 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,19) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,19) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,18) 180.0 estimate D2E/DX2 ! ! D17 D(19,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(19,3,4,18) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(18,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(18,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,10,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D32 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D33 D(5,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(5,10,11,16) -60.3121 estimate D2E/DX2 ! ! D35 D(5,10,11,17) 60.3121 estimate D2E/DX2 ! ! D36 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D37 D(10,11,12,15) 0.0 estimate D2E/DX2 ! ! D38 D(16,11,12,13) 57.4722 estimate D2E/DX2 ! ! D39 D(16,11,12,15) -122.5278 estimate D2E/DX2 ! ! D40 D(17,11,12,13) -57.4722 estimate D2E/DX2 ! ! D41 D(17,11,12,15) 122.5278 estimate D2E/DX2 ! ! D42 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D43 D(15,12,13,14) 0.0 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= 110 maximum allowed number of steps= 132. 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 1.508147 3 6 0 1.202830 0.000000 2.226607 4 6 0 1.220280 0.000000 3.609697 5 6 0 0.019642 0.000000 4.323428 6 6 0 -1.188561 0.000000 3.634555 7 6 0 -1.182462 0.000000 2.237980 8 1 0 -2.132751 0.000000 1.715198 9 1 0 -2.135706 0.000000 4.156091 10 8 0 0.143080 0.000000 5.690040 11 6 0 -1.035492 0.000000 6.458058 12 6 0 -0.740444 0.000000 7.943710 13 8 0 -1.827371 0.000000 8.730677 14 1 0 -1.504819 0.000000 9.646474 15 8 0 0.389159 0.000000 8.362223 16 1 0 -1.650673 0.884694 6.256927 17 1 0 -1.650673 -0.884694 6.256927 18 1 0 2.152801 0.000000 4.160141 19 1 0 2.145609 0.000000 1.689615 20 1 0 -1.016637 0.000000 -0.395926 21 1 0 0.516752 0.877091 -0.399111 22 1 0 0.516752 -0.877091 -0.399111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508147 0.000000 3 C 2.530727 1.401065 0.000000 4 C 3.810380 2.430143 1.383200 0.000000 5 C 4.323472 2.815349 2.407611 1.396762 0.000000 6 C 3.823960 2.436039 2.775080 2.408970 1.390791 7 C 2.531160 1.389558 2.385318 2.766727 2.407103 8 H 2.736883 2.142778 3.374557 3.851226 3.381665 9 H 4.672722 3.401889 3.855999 3.400175 2.161834 10 O 5.691838 4.184340 3.621938 2.342688 1.372175 11 C 6.540547 5.057061 4.786989 3.633410 2.381166 12 C 7.978144 6.478019 6.038343 4.756901 3.699213 13 O 8.919866 7.450116 7.175308 5.959246 4.778630 14 H 9.763142 8.276282 7.898467 6.623355 5.537039 15 O 8.371274 6.865115 6.189333 4.824652 4.055664 16 H 6.531197 5.104734 5.016835 4.004108 2.703896 17 H 6.531197 5.104734 5.016835 4.004108 2.703896 18 H 4.684157 3.415791 2.154298 1.082859 2.139400 19 H 2.731014 2.153269 1.084985 2.131420 3.384776 20 H 1.091013 2.158483 3.435653 4.587899 4.831788 21 H 1.093440 2.161933 2.852084 4.163506 4.828952 22 H 1.093440 2.161933 2.852084 4.163506 4.828952 6 7 8 9 10 6 C 0.000000 7 C 1.396588 0.000000 8 H 2.139024 1.084597 0.000000 9 H 1.081241 2.141921 2.440895 0.000000 10 O 2.449140 3.697807 4.580259 2.746974 0.000000 11 C 2.827649 4.222636 4.868131 2.551376 1.406729 12 C 4.332393 5.722826 6.382231 4.036436 2.420670 13 O 5.136004 6.524647 7.022122 4.584966 3.623279 14 H 6.020231 7.415503 7.956094 5.526511 4.285900 15 O 4.983979 6.322685 7.109358 4.905761 2.683490 16 H 2.805898 4.141719 4.652137 2.330548 2.078844 17 H 2.805898 4.141719 4.652137 2.330548 2.078844 18 H 3.382447 3.849504 4.933934 4.288509 2.525781 19 H 3.859985 3.372945 4.278436 4.940968 4.473647 20 H 4.034146 2.639121 2.388002 4.687555 6.195476 21 H 4.466301 3.257432 3.501351 5.343658 6.163333 22 H 4.466301 3.257432 3.501351 5.343658 6.163333 11 12 13 14 15 11 C 0.000000 12 C 1.514667 0.000000 13 O 2.406630 1.341912 0.000000 14 H 3.222773 1.866460 0.970939 0.000000 15 O 2.378125 1.204639 2.246945 2.288329 0.000000 16 H 1.096168 2.111028 2.633125 3.506135 3.062004 17 H 1.096168 2.111028 2.633125 3.506135 3.062004 18 H 3.930094 4.763010 6.060657 6.593787 4.557184 19 H 5.732142 6.887889 8.084623 8.754269 6.899914 20 H 6.854010 8.344209 9.162542 10.054259 8.870256 21 H 7.085161 8.482481 9.466637 10.284445 8.806051 22 H 7.085161 8.482481 9.466637 10.284445 8.806051 16 17 18 19 20 16 H 0.000000 17 H 1.769388 0.000000 18 H 4.432337 4.432337 0.000000 19 H 6.004563 6.004563 2.470537 0.000000 20 H 6.741301 6.741301 5.550053 3.788045 0.000000 21 H 7.000044 7.218341 4.922674 2.790204 1.766517 22 H 7.218341 7.000044 4.922674 2.790204 1.766517 21 22 21 H 0.000000 22 H 1.754182 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123828 3.416673 0.000000 2 6 0 -2.038898 2.369088 0.000000 3 6 0 -0.686547 2.735324 0.000000 4 6 0 0.320541 1.787159 0.000000 5 6 0 0.000000 0.427675 0.000000 6 6 0 -1.334800 0.037022 0.000000 7 6 0 -2.335230 1.011495 0.000000 8 1 0 -3.371396 0.691010 0.000000 9 1 0 -1.617521 -1.006603 0.000000 10 8 0 1.068855 -0.432799 0.000000 11 6 0 0.802694 -1.814118 0.000000 12 6 0 2.076387 -2.633826 0.000000 13 8 0 1.887517 -3.962380 0.000000 14 1 0 2.770373 -4.366471 0.000000 15 8 0 3.162099 -2.111920 0.000000 16 1 0 0.230690 -2.116957 0.884694 17 1 0 0.230690 -2.116957 -0.884694 18 1 0 1.364265 2.075647 0.000000 19 1 0 -0.417977 3.786544 0.000000 20 1 0 -4.114823 2.960342 0.000000 21 1 0 -3.051995 4.065643 0.877091 22 1 0 -3.051995 4.065643 -0.877091 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5556717 0.3696635 0.3362447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.6385622440 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.84D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 9.21D-07 NBFU= 269 114 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. Initial guess 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') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -574.834920746 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0039 ********************************************************************** 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') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19531 -19.16732 -19.12670 -10.32309 -10.25714 Alpha occ. eigenvalues -- -10.23941 -10.18044 -10.17822 -10.17691 -10.17591 Alpha occ. eigenvalues -- -10.17355 -10.16891 -1.13522 -1.08421 -1.03894 Alpha occ. eigenvalues -- -0.86552 -0.79438 -0.76085 -0.75200 -0.68762 Alpha occ. eigenvalues -- -0.64580 -0.61612 -0.58724 -0.55222 -0.52276 Alpha occ. eigenvalues -- -0.51602 -0.50400 -0.47965 -0.47252 -0.44989 Alpha occ. eigenvalues -- -0.44497 -0.42919 -0.42396 -0.42385 -0.39616 Alpha occ. eigenvalues -- -0.38390 -0.37161 -0.36386 -0.34456 -0.34050 Alpha occ. eigenvalues -- -0.32646 -0.29624 -0.26216 -0.22813 Alpha virt. eigenvalues -- -0.02356 -0.01108 -0.01063 -0.00530 0.00369 Alpha virt. eigenvalues -- 0.01449 0.02334 0.02988 0.03840 0.04093 Alpha virt. eigenvalues -- 0.05306 0.05701 0.06363 0.06740 0.07363 Alpha virt. eigenvalues -- 0.08304 0.08678 0.08695 0.10790 0.10864 Alpha virt. eigenvalues -- 0.11501 0.12257 0.12367 0.12597 0.13602 Alpha virt. eigenvalues -- 0.14148 0.14356 0.14782 0.15838 0.16231 Alpha virt. eigenvalues -- 0.16562 0.17281 0.18076 0.18206 0.18915 Alpha virt. eigenvalues -- 0.19266 0.20123 0.20462 0.21024 0.21289 Alpha virt. eigenvalues -- 0.21315 0.21521 0.22165 0.22505 0.22806 Alpha virt. eigenvalues -- 0.23408 0.23729 0.24790 0.24963 0.26404 Alpha virt. eigenvalues -- 0.27036 0.27340 0.27518 0.28517 0.28902 Alpha virt. eigenvalues -- 0.29991 0.30094 0.30827 0.31092 0.32392 Alpha virt. eigenvalues -- 0.32911 0.34362 0.35006 0.35887 0.36267 Alpha virt. eigenvalues -- 0.37478 0.39021 0.40065 0.41029 0.41561 Alpha virt. eigenvalues -- 0.44833 0.46027 0.46308 0.48075 0.48694 Alpha virt. eigenvalues -- 0.50342 0.50349 0.50970 0.51848 0.52580 Alpha virt. eigenvalues -- 0.53029 0.53861 0.54036 0.54438 0.55116 Alpha virt. eigenvalues -- 0.56967 0.57795 0.57995 0.59636 0.59748 Alpha virt. eigenvalues -- 0.60919 0.62010 0.62150 0.63636 0.63725 Alpha virt. eigenvalues -- 0.65465 0.66696 0.66913 0.67768 0.68301 Alpha virt. eigenvalues -- 0.68486 0.69528 0.69619 0.71227 0.71869 Alpha virt. eigenvalues -- 0.74137 0.74441 0.76273 0.76846 0.78506 Alpha virt. eigenvalues -- 0.79097 0.80169 0.80937 0.81940 0.83355 Alpha virt. eigenvalues -- 0.85350 0.85375 0.85527 0.87029 0.88706 Alpha virt. eigenvalues -- 0.88903 0.89942 0.93885 0.94338 0.96015 Alpha virt. eigenvalues -- 0.96493 0.98406 0.99480 1.00425 1.01874 Alpha virt. eigenvalues -- 1.02912 1.05211 1.06377 1.06897 1.08080 Alpha virt. eigenvalues -- 1.09199 1.10470 1.11901 1.13402 1.14783 Alpha virt. eigenvalues -- 1.16203 1.18100 1.18783 1.20906 1.22556 Alpha virt. eigenvalues -- 1.23204 1.23415 1.24057 1.27513 1.28507 Alpha virt. eigenvalues -- 1.28652 1.28779 1.31278 1.31734 1.34365 Alpha virt. eigenvalues -- 1.34562 1.34708 1.37690 1.38422 1.40894 Alpha virt. eigenvalues -- 1.42161 1.43949 1.46474 1.50235 1.50725 Alpha virt. eigenvalues -- 1.51392 1.52305 1.54123 1.56290 1.58531 Alpha virt. eigenvalues -- 1.59909 1.60834 1.63761 1.64571 1.66024 Alpha virt. eigenvalues -- 1.68823 1.69841 1.73440 1.74856 1.76884 Alpha virt. eigenvalues -- 1.78682 1.78753 1.79118 1.80368 1.84501 Alpha virt. eigenvalues -- 1.86824 1.89333 1.93620 1.94086 1.96726 Alpha virt. eigenvalues -- 2.00027 2.00411 2.02859 2.05933 2.09324 Alpha virt. eigenvalues -- 2.15144 2.17254 2.17853 2.19952 2.21303 Alpha virt. eigenvalues -- 2.26412 2.27132 2.28470 2.33830 2.34662 Alpha virt. eigenvalues -- 2.36300 2.36504 2.39072 2.42846 2.43179 Alpha virt. eigenvalues -- 2.43848 2.48173 2.50441 2.52363 2.61254 Alpha virt. eigenvalues -- 2.62961 2.64069 2.65313 2.65357 2.67141 Alpha virt. eigenvalues -- 2.70684 2.74264 2.74443 2.74695 2.76684 Alpha virt. eigenvalues -- 2.77552 2.79986 2.81663 2.85658 2.86232 Alpha virt. eigenvalues -- 2.88100 2.89854 2.91594 2.92863 2.96608 Alpha virt. eigenvalues -- 2.98667 3.05139 3.06677 3.09672 3.11221 Alpha virt. eigenvalues -- 3.12375 3.13077 3.16031 3.18648 3.20318 Alpha virt. eigenvalues -- 3.22583 3.24730 3.29611 3.31709 3.32361 Alpha virt. eigenvalues -- 3.32601 3.33615 3.35114 3.36204 3.36713 Alpha virt. eigenvalues -- 3.38395 3.39033 3.41893 3.43883 3.45139 Alpha virt. eigenvalues -- 3.46267 3.46630 3.48331 3.48824 3.52101 Alpha virt. eigenvalues -- 3.54499 3.55482 3.59135 3.59458 3.60985 Alpha virt. eigenvalues -- 3.61772 3.62958 3.63635 3.65521 3.69204 Alpha virt. eigenvalues -- 3.71488 3.72145 3.73701 3.78844 3.79347 Alpha virt. eigenvalues -- 3.81963 3.83739 3.84924 3.88316 3.92695 Alpha virt. eigenvalues -- 3.95584 3.97586 4.01852 4.05980 4.09397 Alpha virt. eigenvalues -- 4.10566 4.14990 4.16522 4.19596 4.21373 Alpha virt. eigenvalues -- 4.32553 4.35309 4.49102 4.55440 4.68136 Alpha virt. eigenvalues -- 4.82558 4.88004 4.93746 5.02222 5.06151 Alpha virt. eigenvalues -- 5.20672 5.28471 5.42777 5.51842 5.75431 Alpha virt. eigenvalues -- 6.02668 6.09906 6.74074 6.78921 6.86556 Alpha virt. eigenvalues -- 6.94188 6.97112 6.98098 7.01614 7.07955 Alpha virt. eigenvalues -- 7.12167 7.13170 7.21491 7.28100 7.33460 Alpha virt. eigenvalues -- 7.46273 7.55491 23.68507 23.94426 23.96931 Alpha virt. eigenvalues -- 24.02389 24.03417 24.09934 24.13819 24.18038 Alpha virt. eigenvalues -- 24.22794 49.90828 49.99193 50.05917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.627184 -0.193116 -0.150924 0.173957 -0.163479 0.024438 2 C -0.193116 5.709188 0.048185 0.766763 -0.734684 -0.339863 3 C -0.150924 0.048185 6.647947 -0.924030 0.276905 -0.142323 4 C 0.173957 0.766763 -0.924030 11.677809 -0.500594 -2.976995 5 C -0.163479 -0.734684 0.276905 -0.500594 8.094525 -0.184492 6 C 0.024438 -0.339863 -0.142323 -2.976995 -0.184492 7.691209 7 C -0.135312 0.633986 0.009131 -1.225505 -0.772917 1.362397 8 H -0.001647 -0.077394 0.024822 -0.016853 0.017830 -0.003390 9 H 0.006156 0.025821 -0.010679 0.019933 -0.092083 0.424027 10 O 0.004027 -0.005173 -0.032825 -0.765579 0.365239 0.309942 11 C -0.031799 -0.169730 0.205587 -0.578723 -0.196776 0.109049 12 C -0.003983 -0.040237 0.062800 -0.027776 -0.187906 -0.136151 13 O -0.000040 -0.000286 -0.000158 0.001763 0.010064 0.014132 14 H 0.000001 -0.000021 0.000119 -0.000574 -0.003424 -0.000811 15 O -0.000033 -0.001042 -0.001013 -0.040088 -0.013730 0.035523 16 H -0.000404 -0.002937 0.000533 -0.032003 -0.084326 0.061746 17 H -0.000404 -0.002937 0.000533 -0.032003 -0.084326 0.061746 18 H 0.003358 0.024871 -0.108546 0.444993 -0.050846 0.031582 19 H 0.003274 -0.044187 0.384034 -0.037279 0.000408 0.002191 20 H 0.457098 -0.113802 0.016181 0.003915 0.000172 0.002828 21 H 0.398505 -0.005492 -0.040785 -0.003995 -0.001117 0.003068 22 H 0.398505 -0.005492 -0.040785 -0.003995 -0.001117 0.003068 7 8 9 10 11 12 1 C -0.135312 -0.001647 0.006156 0.004027 -0.031799 -0.003983 2 C 0.633986 -0.077394 0.025821 -0.005173 -0.169730 -0.040237 3 C 0.009131 0.024822 -0.010679 -0.032825 0.205587 0.062800 4 C -1.225505 -0.016853 0.019933 -0.765579 -0.578723 -0.027776 5 C -0.772917 0.017830 -0.092083 0.365239 -0.196776 -0.187906 6 C 1.362397 -0.003390 0.424027 0.309942 0.109049 -0.136151 7 C 5.854540 0.383939 -0.019588 0.036067 0.130564 0.034775 8 H 0.383939 0.597191 -0.006662 -0.000323 0.000851 -0.000222 9 H -0.019588 -0.006662 0.590014 -0.009127 -0.008872 -0.003113 10 O 0.036067 -0.000323 -0.009127 8.426710 0.310805 -0.207050 11 C 0.130564 0.000851 -0.008872 0.310805 5.516231 0.053205 12 C 0.034775 -0.000222 -0.003113 -0.207050 0.053205 5.262062 13 O -0.000709 0.000001 -0.000001 0.001680 0.211438 -0.013256 14 H 0.000104 -0.000000 -0.000002 -0.000558 -0.072040 0.067311 15 O 0.004093 0.000001 0.000032 0.020710 -0.021489 0.470265 16 H 0.016062 0.000053 -0.001282 -0.030220 0.423306 -0.011657 17 H 0.016062 0.000053 -0.001282 -0.030220 0.423306 -0.011657 18 H 0.002531 0.000101 -0.000398 0.004035 -0.001301 -0.002736 19 H 0.021565 -0.000485 0.000112 -0.000625 0.000187 0.000097 20 H 0.001356 0.005423 -0.000071 -0.000005 -0.000253 -0.000012 21 H 0.009333 0.000082 0.000018 -0.000004 -0.000022 0.000000 22 H 0.009333 0.000082 0.000018 -0.000004 -0.000022 0.000000 13 14 15 16 17 18 1 C -0.000040 0.000001 -0.000033 -0.000404 -0.000404 0.003358 2 C -0.000286 -0.000021 -0.001042 -0.002937 -0.002937 0.024871 3 C -0.000158 0.000119 -0.001013 0.000533 0.000533 -0.108546 4 C 0.001763 -0.000574 -0.040088 -0.032003 -0.032003 0.444993 5 C 0.010064 -0.003424 -0.013730 -0.084326 -0.084326 -0.050846 6 C 0.014132 -0.000811 0.035523 0.061746 0.061746 0.031582 7 C -0.000709 0.000104 0.004093 0.016062 0.016062 0.002531 8 H 0.000001 -0.000000 0.000001 0.000053 0.000053 0.000101 9 H -0.000001 -0.000002 0.000032 -0.001282 -0.001282 -0.000398 10 O 0.001680 -0.000558 0.020710 -0.030220 -0.030220 0.004035 11 C 0.211438 -0.072040 -0.021489 0.423306 0.423306 -0.001301 12 C -0.013256 0.067311 0.470265 -0.011657 -0.011657 -0.002736 13 O 8.028744 0.240448 -0.095156 0.007834 0.007834 -0.000004 14 H 0.240448 0.432928 0.027462 -0.000590 -0.000590 0.000001 15 O -0.095156 0.027462 8.073730 -0.003646 -0.003646 -0.000039 16 H 0.007834 -0.000590 -0.003646 0.564851 -0.053089 0.000125 17 H 0.007834 -0.000590 -0.003646 -0.053089 0.564851 0.000125 18 H -0.000004 0.000001 -0.000039 0.000125 0.000125 0.561168 19 H 0.000000 -0.000000 0.000001 -0.000001 -0.000001 -0.006877 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000011 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000011 19 20 21 22 1 C 0.003274 0.457098 0.398505 0.398505 2 C -0.044187 -0.113802 -0.005492 -0.005492 3 C 0.384034 0.016181 -0.040785 -0.040785 4 C -0.037279 0.003915 -0.003995 -0.003995 5 C 0.000408 0.000172 -0.001117 -0.001117 6 C 0.002191 0.002828 0.003068 0.003068 7 C 0.021565 0.001356 0.009333 0.009333 8 H -0.000485 0.005423 0.000082 0.000082 9 H 0.000112 -0.000071 0.000018 0.000018 10 O -0.000625 -0.000005 -0.000004 -0.000004 11 C 0.000187 -0.000253 -0.000022 -0.000022 12 C 0.000097 -0.000012 0.000000 0.000000 13 O 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 -0.000000 15 O 0.000001 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006877 0.000020 -0.000011 -0.000011 19 H 0.592151 -0.000098 0.001590 0.001590 20 H -0.000098 0.563997 -0.025424 -0.025424 21 H 0.001590 -0.025424 0.572043 -0.040939 22 H 0.001590 -0.025424 -0.040939 0.572043 Mulliken charges: 1 1 C -0.415360 2 C 0.527578 3 C -0.224711 4 C 0.076859 5 C 0.306674 6 C -0.352921 7 C -0.371808 8 H 0.076547 9 H 0.087027 10 O -0.397502 11 C -0.303503 12 C 0.695243 13 O -0.414328 14 H 0.310236 15 O -0.451934 16 H 0.145647 17 H 0.145647 18 H 0.097860 19 H 0.082350 20 H 0.114099 21 H 0.133149 22 H 0.133149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034962 2 C 0.527578 3 C -0.142360 4 C 0.174719 5 C 0.306674 6 C -0.265894 7 C -0.295262 10 O -0.397502 11 C -0.012209 12 C 0.695243 13 O -0.104091 15 O -0.451934 Electronic spatial extent (au): = 3112.1937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1182 Y= -1.2958 Z= -0.0000 Tot= 2.4832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7658 YY= -56.0132 ZZ= -72.7541 XY= -4.5983 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2548 YY= 11.4979 ZZ= -5.2431 XY= -4.5983 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8299 YYY= -50.9381 ZZZ= 0.0000 XYY= 41.3215 XXY= -15.6675 XXZ= -0.0000 XZZ= 13.0022 YZZ= -15.8090 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1706.1355 YYYY= -2074.5295 ZZZZ= -92.1252 XXXY= 718.5155 XXXZ= -0.0000 YYYX= 528.7963 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -519.4261 XXZZ= -299.0110 YYZZ= -410.3017 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 250.7116 N-N= 6.526385622440D+02 E-N=-2.648178412442D+03 KE= 5.725812800813D+02 Symmetry A' KE= 5.489829795176D+02 Symmetry A" KE= 2.359830056366D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000683031 0.000000000 0.000084327 2 6 0.000029138 -0.000000000 -0.000067189 3 6 -0.000234988 0.000000000 0.000074428 4 6 0.000323874 0.000000000 0.000458792 5 6 -0.001666479 -0.000000000 0.000696319 6 6 -0.000115735 0.000000000 -0.000435718 7 6 0.000053745 -0.000000000 -0.000060503 8 1 -0.000025647 0.000000000 -0.000033976 9 1 0.000153382 0.000000000 -0.000131118 10 8 -0.001270182 0.000000000 0.009104314 11 6 -0.015391267 0.000000000 0.000444195 12 6 0.032980829 0.000000000 -0.007994047 13 8 -0.006694089 0.000000000 -0.003808503 14 1 -0.000085314 0.000000000 -0.000627571 15 8 -0.005833327 -0.000000000 0.007185656 16 1 -0.001058904 0.000102871 -0.002475140 17 1 -0.001058904 -0.000102871 -0.002475140 18 1 -0.000082948 -0.000000000 0.000069828 19 1 0.000006792 -0.000000000 0.000056171 20 1 0.000195730 0.000000000 -0.000204590 21 1 -0.000454369 0.000596794 0.000069732 22 1 -0.000454369 -0.000596794 0.000069732 ------------------------------------------------------------------- Cartesian Forces: Max 0.032980829 RMS 0.004982886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019621519 RMS 0.003348448 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00572 0.00658 0.01062 0.01534 0.01603 Eigenvalues --- 0.02060 0.02128 0.02148 0.02170 0.02175 Eigenvalues --- 0.02185 0.02197 0.02216 0.02243 0.02460 Eigenvalues --- 0.06149 0.07074 0.07129 0.07660 0.11492 Eigenvalues --- 0.14084 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22102 0.22965 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30886 0.31537 Eigenvalues --- 0.34109 0.34109 0.34418 0.34418 0.34696 Eigenvalues --- 0.35399 0.35445 0.35651 0.35845 0.42243 Eigenvalues --- 0.42583 0.44523 0.45903 0.46660 0.47013 Eigenvalues --- 0.48026 0.50561 0.53185 0.56779 1.02526 RFO step: Lambda=-4.46475199D-03 EMin= 5.71932187D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02610608 RMS(Int)= 0.00046769 Iteration 2 RMS(Cart)= 0.00083600 RMS(Int)= 0.00013097 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013097 ClnCor: largest displacement from symmetrization is 6.73D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 -0.00002 0.00000 -0.00006 -0.00006 2.84992 R2 2.06172 -0.00011 0.00000 -0.00031 -0.00031 2.06141 R3 2.06630 0.00024 0.00000 0.00068 0.00068 2.06699 R4 2.06630 0.00024 0.00000 0.00068 0.00068 2.06699 R5 2.64763 -0.00001 0.00000 -0.00004 -0.00004 2.64759 R6 2.62588 -0.00007 0.00000 -0.00015 -0.00015 2.62573 R7 2.61387 -0.00004 0.00000 -0.00011 -0.00011 2.61376 R8 2.05033 -0.00002 0.00000 -0.00006 -0.00006 2.05026 R9 2.63950 -0.00023 0.00000 -0.00049 -0.00049 2.63900 R10 2.04631 -0.00004 0.00000 -0.00010 -0.00010 2.04621 R11 2.62821 0.00030 0.00000 0.00066 0.00066 2.62888 R12 2.59304 -0.00050 0.00000 -0.00098 -0.00098 2.59205 R13 2.63917 0.00005 0.00000 0.00014 0.00014 2.63931 R14 2.04325 -0.00020 0.00000 -0.00054 -0.00054 2.04271 R15 2.04959 0.00004 0.00000 0.00011 0.00011 2.04970 R16 2.65833 -0.00772 0.00000 -0.01716 -0.01716 2.64117 R17 2.86231 -0.00118 0.00000 -0.00376 -0.00376 2.85855 R18 2.07146 0.00113 0.00000 0.00327 0.00327 2.07473 R19 2.07146 0.00113 0.00000 0.00327 0.00327 2.07473 R20 2.53585 0.00289 0.00000 0.00505 0.00505 2.54090 R21 2.27644 -0.00297 0.00000 -0.00289 -0.00289 2.27355 R22 1.83481 -0.00062 0.00000 -0.00116 -0.00116 1.83365 A1 1.94217 0.00024 0.00000 0.00004 0.00004 1.94221 A2 1.94443 -0.00016 0.00000 -0.00026 -0.00026 1.94417 A3 1.94443 -0.00016 0.00000 -0.00026 -0.00026 1.94417 A4 1.88380 -0.00028 0.00000 -0.00301 -0.00302 1.88078 A5 1.88380 -0.00028 0.00000 -0.00301 -0.00302 1.88078 A6 1.86174 0.00065 0.00000 0.00659 0.00659 1.86833 A7 2.10923 0.00007 0.00000 0.00030 0.00030 2.10953 A8 2.12378 -0.00002 0.00000 -0.00007 -0.00007 2.12371 A9 2.05017 -0.00005 0.00000 -0.00023 -0.00023 2.04994 A10 2.12185 0.00015 0.00000 0.00054 0.00054 2.12239 A11 2.08540 -0.00002 0.00000 0.00005 0.00005 2.08545 A12 2.07593 -0.00013 0.00000 -0.00060 -0.00060 2.07534 A13 2.09452 -0.00004 0.00000 -0.00024 -0.00024 2.09427 A14 2.11665 0.00013 0.00000 0.00076 0.00076 2.11741 A15 2.07202 -0.00008 0.00000 -0.00051 -0.00051 2.07150 A16 2.08707 -0.00002 0.00000 -0.00002 -0.00002 2.08704 A17 2.01705 -0.00146 0.00000 -0.00574 -0.00574 2.01131 A18 2.17907 0.00147 0.00000 0.00576 0.00576 2.18483 A19 2.08462 -0.00001 0.00000 0.00004 0.00004 2.08466 A20 2.12007 0.00005 0.00000 0.00023 0.00023 2.12030 A21 2.07850 -0.00004 0.00000 -0.00028 -0.00028 2.07822 A22 2.12815 -0.00003 0.00000 -0.00009 -0.00009 2.12806 A23 2.08567 -0.00000 0.00000 -0.00007 -0.00007 2.08560 A24 2.06937 0.00003 0.00000 0.00015 0.00015 2.06952 A25 2.05825 -0.00133 0.00000 -0.00521 -0.00521 2.05304 A26 1.95228 -0.01357 0.00000 -0.06137 -0.06120 1.89108 A27 1.94982 0.00247 0.00000 0.00384 0.00414 1.95396 A28 1.94982 0.00247 0.00000 0.00384 0.00414 1.95396 A29 1.86428 0.00571 0.00000 0.03081 0.03048 1.89476 A30 1.86428 0.00571 0.00000 0.03081 0.03048 1.89476 A31 1.87838 -0.00219 0.00000 -0.00394 -0.00459 1.87379 A32 2.00142 -0.01929 0.00000 -0.07581 -0.07581 1.92561 A33 2.12166 0.01962 0.00000 0.07711 0.07711 2.19877 A34 2.16010 -0.00033 0.00000 -0.00130 -0.00130 2.15880 A35 1.85883 -0.00023 0.00000 -0.00143 -0.00143 1.85740 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03838 -0.00030 0.00000 -0.00399 -0.00399 -1.04237 D4 2.10321 -0.00030 0.00000 -0.00399 -0.00399 2.09922 D5 1.03838 0.00030 0.00000 0.00399 0.00399 1.04237 D6 -2.10321 0.00030 0.00000 0.00399 0.00399 -2.09922 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.05264 -0.00032 0.00000 -0.00015 0.00004 -1.05260 D35 1.05264 0.00032 0.00000 0.00015 -0.00004 1.05260 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00308 0.00145 0.00000 0.01234 0.01279 1.01586 D39 -2.13851 0.00145 0.00000 0.01234 0.01279 -2.12573 D40 -1.00308 -0.00145 0.00000 -0.01234 -0.01279 -1.01586 D41 2.13851 -0.00145 0.00000 -0.01234 -0.01279 2.12573 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019622 0.000450 NO RMS Force 0.003348 0.000300 NO Maximum Displacement 0.110175 0.001800 NO RMS Displacement 0.026351 0.001200 NO Predicted change in Energy=-2.278085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010135 0.000000 0.008548 2 6 0 -0.001026 0.000000 1.516622 3 6 0 1.196218 0.000000 2.244309 4 6 0 1.203771 0.000000 3.627432 5 6 0 -0.001890 0.000000 4.332127 6 6 0 -1.205248 0.000000 3.634128 7 6 0 -1.188838 0.000000 2.237561 8 1 0 -2.135212 0.000000 1.707606 9 1 0 -2.156105 0.000000 4.148260 10 8 0 0.119231 0.000000 5.698425 11 6 0 -1.056946 0.000000 6.453423 12 6 0 -0.682142 0.000000 7.918934 13 8 0 -1.787914 0.000000 8.683901 14 1 0 -1.483976 0.000000 9.605398 15 8 0 0.436217 0.000000 8.362498 16 1 0 -1.674818 0.884603 6.250700 17 1 0 -1.674818 -0.884603 6.250700 18 1 0 2.131862 0.000000 4.185212 19 1 0 2.143104 0.000000 1.714658 20 1 0 -1.003378 0.000000 -0.394870 21 1 0 0.526545 0.879528 -0.386614 22 1 0 0.526545 -0.879528 -0.386614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508115 0.000000 3 C 2.530894 1.401044 0.000000 4 C 3.810655 2.430444 1.383144 0.000000 5 C 4.323596 2.815506 2.407166 1.396501 0.000000 6 C 3.823871 2.435977 2.774642 2.409029 1.391141 7 C 2.531015 1.389479 2.385066 2.767006 2.407499 8 H 2.736661 2.142714 3.374385 3.851563 3.382184 9 H 4.672238 3.401453 3.855269 3.400005 2.162047 10 O 5.690923 4.183532 3.618123 2.337785 1.371656 11 C 6.532616 5.048462 4.774242 3.618987 2.369185 12 C 7.940621 6.438441 5.977424 4.687607 3.650743 13 O 8.859726 7.386668 7.097421 5.875207 4.704021 14 H 9.712462 8.223591 7.833842 6.554393 5.477588 15 O 8.364809 6.859826 6.165212 4.796873 4.054113 16 H 6.525799 5.098588 5.007648 3.993787 2.694834 17 H 6.525799 5.098588 5.007648 3.993787 2.694834 18 H 4.684682 3.416224 2.154654 1.082807 2.138804 19 H 2.731368 2.153257 1.084953 2.130974 3.384102 20 H 1.090850 2.158358 3.435620 4.588074 4.831923 21 H 1.093802 2.161992 2.853733 4.164706 4.829010 22 H 1.093802 2.161992 2.853733 4.164706 4.829010 6 7 8 9 10 6 C 0.000000 7 C 1.396663 0.000000 8 H 2.139233 1.084654 0.000000 9 H 1.080953 2.141582 2.440743 0.000000 10 O 2.452665 3.699814 4.583574 2.753211 0.000000 11 C 2.823193 4.217924 4.866768 2.553807 1.397646 12 C 4.316619 5.703923 6.379028 4.048525 2.360691 13 O 5.083277 6.474117 6.984935 4.550562 3.542636 14 H 5.977772 7.373746 7.924597 5.498375 4.223117 15 O 5.005187 6.336849 7.134412 4.947721 2.682866 16 H 2.801690 4.138113 4.651256 2.331183 2.075125 17 H 2.801690 4.138113 4.651256 2.331183 2.075125 18 H 3.382307 3.849726 4.934212 4.288126 2.518034 19 H 3.859512 3.372724 4.278322 4.940204 4.468384 20 H 4.034052 2.638956 2.387771 4.687089 6.195845 21 H 4.465316 3.256134 3.499183 5.341841 6.161751 22 H 4.465316 3.256134 3.499183 5.341841 6.161751 11 12 13 14 15 11 C 0.000000 12 C 1.512680 0.000000 13 O 2.347200 1.344584 0.000000 14 H 3.180771 1.867378 0.970327 0.000000 15 O 2.423655 1.203111 2.247233 2.287344 0.000000 16 H 1.097901 2.133292 2.591483 3.474615 3.114271 17 H 1.097901 2.133292 2.591483 3.474615 3.114271 18 H 3.913218 4.675393 5.966812 6.515574 4.508318 19 H 5.718060 6.817261 8.001453 8.684440 6.863472 20 H 6.848502 8.320007 9.112606 10.011810 8.874904 21 H 7.075813 8.438994 9.402369 10.230156 8.793674 22 H 7.075813 8.438994 9.402369 10.230156 8.793674 16 17 18 19 20 16 H 0.000000 17 H 1.769207 0.000000 18 H 4.420359 4.420359 0.000000 19 H 5.994558 5.994558 2.470579 0.000000 20 H 6.737726 6.737726 5.550394 3.788200 0.000000 21 H 6.992851 7.211941 4.924653 2.793238 1.764739 22 H 7.211941 6.992851 4.924653 2.793238 1.764739 21 22 21 H 0.000000 22 H 1.759057 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023243 3.493565 0.000000 2 6 0 -1.973696 2.410577 0.000000 3 6 0 -0.609861 2.731323 0.000000 4 6 0 0.365409 1.750540 0.000000 5 6 0 0.000000 0.402693 0.000000 6 6 0 -1.347375 0.056494 0.000000 7 6 0 -2.314988 1.063665 0.000000 8 1 0 -3.361312 0.777866 0.000000 9 1 0 -1.664752 -0.976817 0.000000 10 8 0 1.044439 -0.486457 0.000000 11 6 0 0.735325 -1.849491 0.000000 12 6 0 2.030194 -2.631485 0.000000 13 8 0 1.778265 -3.952257 0.000000 14 1 0 2.641133 -4.396097 0.000000 15 8 0 3.138553 -2.163494 0.000000 16 1 0 0.152665 -2.138232 0.884603 17 1 0 0.152665 -2.138232 -0.884603 18 1 0 1.418209 2.003682 0.000000 19 1 0 -0.306197 3.772914 0.000000 20 1 0 -4.028701 3.070472 0.000000 21 1 0 -2.932174 4.137412 0.879528 22 1 0 -2.932174 4.137412 -0.879528 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5447487 0.3734853 0.3393078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.1036060361 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.82D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 9.70D-07 NBFU= 269 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385121/Gau-42859.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000000 0.000000 0.011567 Ang= 1.33 deg. Initial guess 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') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -574.837192283 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000389888 0.000000000 -0.000020156 2 6 -0.000157720 -0.000000000 0.000039602 3 6 0.000261343 0.000000000 0.000111280 4 6 0.000068312 -0.000000000 -0.000812731 5 6 0.001204474 -0.000000000 -0.000212278 6 6 0.000258576 -0.000000000 0.000400797 7 6 0.000065266 -0.000000000 -0.000117785 8 1 0.000002875 0.000000000 0.000029433 9 1 -0.000196617 -0.000000000 0.000084825 10 8 0.000392875 0.000000000 -0.003261503 11 6 -0.002647331 -0.000000000 0.000960425 12 6 0.012779812 -0.000000000 -0.001442728 13 8 -0.004494103 -0.000000000 0.003668889 14 1 -0.001074314 -0.000000000 0.000570194 15 8 -0.006783878 -0.000000000 -0.001133850 16 1 0.000171903 -0.000162858 0.000569010 17 1 0.000171903 0.000162858 0.000569010 18 1 -0.000051400 -0.000000000 0.000042174 19 1 0.000007882 -0.000000000 -0.000059685 20 1 -0.000067618 -0.000000000 -0.000089631 21 1 -0.000151063 0.000038684 0.000052352 22 1 -0.000151063 -0.000038684 0.000052352 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779812 RMS 0.002023044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006991614 RMS 0.001211111 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.27D-03 DEPred=-2.28D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0913D-01 Trust test= 9.97D-01 RLast= 1.36D-01 DXMaxT set to 4.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00658 0.01025 0.01534 0.01603 Eigenvalues --- 0.02060 0.02128 0.02148 0.02170 0.02175 Eigenvalues --- 0.02185 0.02197 0.02216 0.02243 0.02460 Eigenvalues --- 0.06513 0.07091 0.07111 0.07669 0.11270 Eigenvalues --- 0.13859 0.15777 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.20694 Eigenvalues --- 0.22004 0.22964 0.23706 0.24001 0.25000 Eigenvalues --- 0.25000 0.25000 0.26387 0.31197 0.31537 Eigenvalues --- 0.34109 0.34155 0.34418 0.34420 0.34697 Eigenvalues --- 0.35399 0.35445 0.35651 0.35849 0.42243 Eigenvalues --- 0.42585 0.45869 0.46087 0.46707 0.47013 Eigenvalues --- 0.48030 0.50574 0.53189 0.58055 1.02998 RFO step: Lambda=-3.43282347D-04 EMin= 5.71932187D-03 Quartic linear search produced a step of 0.00867. Iteration 1 RMS(Cart)= 0.01170265 RMS(Int)= 0.00009291 Iteration 2 RMS(Cart)= 0.00011717 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000497 ClnCor: largest displacement from symmetrization is 4.10D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84992 0.00001 -0.00000 0.00001 0.00001 2.84994 R2 2.06141 0.00010 -0.00000 0.00026 0.00025 2.06166 R3 2.06699 -0.00006 0.00001 -0.00013 -0.00012 2.06687 R4 2.06699 -0.00006 0.00001 -0.00013 -0.00012 2.06687 R5 2.64759 0.00007 -0.00000 0.00016 0.00016 2.64775 R6 2.62573 -0.00001 -0.00000 -0.00005 -0.00005 2.62569 R7 2.61376 -0.00010 -0.00000 -0.00020 -0.00020 2.61356 R8 2.05026 0.00004 -0.00000 0.00010 0.00010 2.05036 R9 2.63900 0.00049 -0.00000 0.00104 0.00104 2.64004 R10 2.04621 -0.00002 -0.00000 -0.00007 -0.00007 2.04614 R11 2.62888 -0.00029 0.00001 -0.00057 -0.00056 2.62831 R12 2.59205 0.00037 -0.00001 0.00066 0.00065 2.59271 R13 2.63931 0.00010 0.00000 0.00022 0.00022 2.63953 R14 2.04271 0.00021 -0.00000 0.00056 0.00056 2.04326 R15 2.04970 -0.00002 0.00000 -0.00004 -0.00004 2.04966 R16 2.64117 0.00361 -0.00015 0.00699 0.00684 2.64801 R17 2.85855 0.00172 -0.00003 0.00534 0.00530 2.86386 R18 2.07473 -0.00033 0.00003 -0.00076 -0.00073 2.07400 R19 2.07473 -0.00033 0.00003 -0.00076 -0.00073 2.07400 R20 2.54090 0.00699 0.00004 0.01276 0.01280 2.55370 R21 2.27355 -0.00672 -0.00003 -0.00681 -0.00684 2.26672 R22 1.83365 0.00020 -0.00001 0.00031 0.00030 1.83395 A1 1.94221 0.00005 0.00000 0.00001 0.00001 1.94222 A2 1.94417 -0.00003 -0.00000 -0.00006 -0.00006 1.94411 A3 1.94417 -0.00003 -0.00000 -0.00006 -0.00006 1.94411 A4 1.88078 -0.00006 -0.00003 -0.00091 -0.00094 1.87985 A5 1.88078 -0.00006 -0.00003 -0.00091 -0.00094 1.87985 A6 1.86833 0.00014 0.00006 0.00193 0.00199 1.87032 A7 2.10953 -0.00005 0.00000 -0.00017 -0.00017 2.10936 A8 2.12371 0.00001 -0.00000 0.00004 0.00004 2.12375 A9 2.04994 0.00004 -0.00000 0.00014 0.00013 2.05008 A10 2.12239 -0.00015 0.00000 -0.00060 -0.00060 2.12179 A11 2.08545 0.00003 0.00000 0.00001 0.00002 2.08547 A12 2.07534 0.00012 -0.00001 0.00059 0.00058 2.07592 A13 2.09427 0.00013 -0.00000 0.00064 0.00063 2.09490 A14 2.11741 -0.00000 0.00001 0.00013 0.00014 2.11755 A15 2.07150 -0.00013 -0.00000 -0.00077 -0.00077 2.07073 A16 2.08704 -0.00011 -0.00000 -0.00043 -0.00043 2.08661 A17 2.01131 0.00093 -0.00005 0.00335 0.00330 2.01461 A18 2.18483 -0.00082 0.00005 -0.00292 -0.00287 2.18196 A19 2.08466 0.00000 0.00000 -0.00003 -0.00003 2.08463 A20 2.12030 0.00002 0.00000 0.00016 0.00016 2.12046 A21 2.07822 -0.00002 -0.00000 -0.00012 -0.00013 2.07810 A22 2.12806 0.00008 -0.00000 0.00029 0.00029 2.12835 A23 2.08560 -0.00001 -0.00000 0.00000 0.00000 2.08560 A24 2.06952 -0.00006 0.00000 -0.00029 -0.00029 2.06923 A25 2.05304 0.00220 -0.00005 0.00849 0.00844 2.06149 A26 1.89108 0.00292 -0.00053 0.00978 0.00925 1.90033 A27 1.95396 -0.00050 0.00004 0.00026 0.00031 1.95426 A28 1.95396 -0.00050 0.00004 0.00026 0.00031 1.95426 A29 1.89476 -0.00122 0.00026 -0.00495 -0.00471 1.89006 A30 1.89476 -0.00122 0.00026 -0.00495 -0.00471 1.89006 A31 1.87379 0.00041 -0.00004 -0.00091 -0.00098 1.87281 A32 1.92561 -0.00202 -0.00066 -0.01337 -0.01403 1.91158 A33 2.19877 0.00266 0.00067 0.01601 0.01668 2.21545 A34 2.15880 -0.00063 -0.00001 -0.00264 -0.00265 2.15615 A35 1.85740 0.00220 -0.00001 0.01373 0.01372 1.87112 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04237 -0.00007 -0.00003 -0.00119 -0.00122 -1.04359 D4 2.09922 -0.00007 -0.00003 -0.00119 -0.00122 2.09800 D5 1.04237 0.00007 0.00003 0.00119 0.00122 1.04359 D6 -2.09922 0.00007 0.00003 0.00119 0.00122 -2.09800 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -1.05260 0.00009 0.00000 0.00040 0.00041 -1.05219 D35 1.05260 -0.00009 -0.00000 -0.00040 -0.00041 1.05219 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 1.01586 -0.00042 0.00011 -0.00323 -0.00310 1.01277 D39 -2.12573 -0.00042 0.00011 -0.00323 -0.00310 -2.12883 D40 -1.01586 0.00042 -0.00011 0.00323 0.00310 -1.01277 D41 2.12573 0.00042 -0.00011 0.00323 0.00310 2.12883 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006992 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.069815 0.001800 NO RMS Displacement 0.011720 0.001200 NO Predicted change in Energy=-1.720386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006599 0.000000 0.003666 2 6 0 -0.000801 0.000000 1.511770 3 6 0 1.198452 0.000000 2.236309 4 6 0 1.208861 0.000000 3.619307 5 6 0 0.004632 0.000000 4.327531 6 6 0 -1.200049 0.000000 3.632415 7 6 0 -1.186763 0.000000 2.235699 8 1 0 -2.134456 0.000000 1.708151 9 1 0 -2.150076 0.000000 4.148694 10 8 0 0.124969 0.000000 5.694244 11 6 0 -1.048277 0.000000 6.460428 12 6 0 -0.674839 0.000000 7.929184 13 8 0 -1.797915 0.000000 8.680762 14 1 0 -1.520921 0.000000 9.610877 15 8 0 0.431978 0.000000 8.391506 16 1 0 -1.667931 0.883974 6.262545 17 1 0 -1.667931 -0.883974 6.262545 18 1 0 2.137993 0.000000 4.175276 19 1 0 2.143977 0.000000 1.704127 20 1 0 -1.008039 0.000000 -0.397279 21 1 0 0.520928 0.880124 -0.392706 22 1 0 0.520928 -0.880124 -0.392706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508121 0.000000 3 C 2.530851 1.401130 0.000000 4 C 3.810287 2.430019 1.383036 0.000000 5 C 4.323865 2.815766 2.407989 1.397049 0.000000 6 C 3.824110 2.436254 2.775233 2.408945 1.390842 7 C 2.531024 1.389453 2.385215 2.766475 2.407318 8 H 2.736674 2.142674 3.374497 3.851011 3.381841 9 H 4.672527 3.401876 3.856146 3.400398 2.162117 10 O 5.691809 4.184366 3.620730 2.340980 1.372001 11 C 6.542365 5.058303 4.784451 3.628587 2.378628 12 C 7.954759 6.452716 5.993167 4.703549 3.665186 13 O 8.862745 7.390810 7.106981 5.887192 4.711666 14 H 9.727889 8.240529 7.859977 6.584119 5.499188 15 O 8.398619 6.893335 6.202735 4.835021 4.086382 16 H 6.539039 5.111810 5.020771 4.005503 2.706134 17 H 6.539039 5.111810 5.020771 4.005503 2.706134 18 H 4.684567 3.415949 2.154607 1.082769 2.138787 19 H 2.731291 2.153387 1.085005 2.131281 3.385121 20 H 1.090984 2.158470 3.435752 4.587767 4.832114 21 H 1.093739 2.161908 2.854011 4.164627 4.829267 22 H 1.093739 2.161908 2.854011 4.164627 4.829267 6 7 8 9 10 6 C 0.000000 7 C 1.396779 0.000000 8 H 2.139137 1.084633 0.000000 9 H 1.081248 2.141850 2.440593 0.000000 10 O 2.450880 3.698943 4.581915 2.750374 0.000000 11 C 2.832083 4.226998 4.874825 2.560874 1.401265 12 C 4.328749 5.716453 6.389971 4.058131 2.373741 13 O 5.083626 6.473974 6.980728 4.545729 3.552009 14 H 5.987067 7.382744 7.926507 5.498298 4.248408 15 O 5.031149 6.365082 7.159177 4.966735 2.714677 16 H 2.813878 4.150713 4.662785 2.341418 2.078188 17 H 2.813878 4.150713 4.662785 2.341418 2.078188 18 H 3.381896 3.849151 4.933612 4.288152 2.521811 19 H 3.860156 3.372892 4.278435 4.941134 4.471849 20 H 4.034266 2.639037 2.387813 4.687230 6.195996 21 H 4.465197 3.255663 3.498469 5.341648 6.162984 22 H 4.465197 3.255663 3.498469 5.341648 6.162984 11 12 13 14 15 11 C 0.000000 12 C 1.515487 0.000000 13 O 2.343467 1.351358 0.000000 14 H 3.185706 1.882537 0.970485 0.000000 15 O 2.433150 1.199494 2.248576 2.302321 0.000000 16 H 1.097515 2.131977 2.577999 3.466172 3.118253 17 H 1.097515 2.131977 2.577999 3.466172 3.118253 18 H 3.921000 4.690826 5.982539 6.552359 4.548305 19 H 5.728254 6.833525 8.013236 8.714826 6.903041 20 H 6.857825 8.333127 9.112339 10.021290 8.905975 21 H 7.085371 8.453303 9.406353 10.247705 8.828641 22 H 7.085371 8.453303 9.406353 10.247705 8.828641 16 17 18 19 20 16 H 0.000000 17 H 1.767949 0.000000 18 H 4.429804 4.429804 0.000000 19 H 6.007598 6.007598 2.471157 0.000000 20 H 6.750565 6.750565 5.550295 3.788286 0.000000 21 H 7.005961 7.224647 4.925036 2.793853 1.764194 22 H 7.224647 7.005961 4.925036 2.793853 1.764194 21 22 21 H 0.000000 22 H 1.760249 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030609 3.494249 0.000000 2 6 0 -1.978362 2.413876 0.000000 3 6 0 -0.615302 2.738273 0.000000 4 6 0 0.361914 1.759580 0.000000 5 6 0 0.000000 0.410223 0.000000 6 6 0 -1.346297 0.061042 0.000000 7 6 0 -2.316240 1.066130 0.000000 8 1 0 -3.361817 0.777691 0.000000 9 1 0 -1.661578 -0.973218 0.000000 10 8 0 1.044169 -0.479776 0.000000 11 6 0 0.744986 -1.848730 0.000000 12 6 0 2.041156 -2.633996 0.000000 13 8 0 1.767499 -3.957356 0.000000 14 1 0 2.617201 -4.426235 0.000000 15 8 0 3.154441 -2.187472 0.000000 16 1 0 0.164451 -2.142169 0.883974 17 1 0 0.164451 -2.142169 -0.883974 18 1 0 1.414189 2.014741 0.000000 19 1 0 -0.314382 3.780714 0.000000 20 1 0 -4.035136 3.068606 0.000000 21 1 0 -2.941871 4.137499 0.880124 22 1 0 -2.941871 4.137499 -0.880124 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5366771 0.3717858 0.3378310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.2111797096 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.83D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 9.77D-07 NBFU= 269 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385121/Gau-42859.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000112 Ang= 0.01 deg. Initial guess 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -574.837391542 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000082863 -0.000000000 -0.000026911 2 6 -0.000072025 -0.000000000 0.000022987 3 6 -0.000019292 0.000000000 0.000052487 4 6 -0.000034535 0.000000000 0.000119777 5 6 0.000136708 -0.000000000 0.000220938 6 6 0.000069606 0.000000000 0.000096405 7 6 -0.000049863 -0.000000000 -0.000006937 8 1 0.000000343 -0.000000000 -0.000006507 9 1 -0.000030074 -0.000000000 0.000099648 10 8 0.000329544 -0.000000000 -0.000637232 11 6 -0.000855423 -0.000000000 -0.000267693 12 6 0.005124373 -0.000000000 0.000092760 13 8 -0.002945700 0.000000000 0.001576465 14 1 0.000098967 -0.000000000 -0.000565174 15 8 -0.002418802 -0.000000000 -0.001441708 16 1 0.000319263 -0.000016650 0.000313776 17 1 0.000319263 0.000016650 0.000313776 18 1 0.000027390 0.000000000 0.000016992 19 1 -0.000015393 -0.000000000 0.000018625 20 1 -0.000042201 0.000000000 -0.000012799 21 1 -0.000012505 -0.000037568 0.000010163 22 1 -0.000012505 0.000037568 0.000010163 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124373 RMS 0.000848723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928762 RMS 0.000446428 Search for a local minimum. Step number 3 out of a maximum of 110 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 DE= -1.99D-04 DEPred=-1.72D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 6.8808D-01 1.0536D-01 Trust test= 1.16D+00 RLast= 3.51D-02 DXMaxT set to 4.09D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00658 0.01015 0.01534 0.01603 Eigenvalues --- 0.02060 0.02128 0.02148 0.02170 0.02175 Eigenvalues --- 0.02185 0.02197 0.02217 0.02243 0.02460 Eigenvalues --- 0.06454 0.07096 0.07107 0.07733 0.11119 Eigenvalues --- 0.13895 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16631 0.18050 Eigenvalues --- 0.22026 0.22975 0.23763 0.24021 0.25000 Eigenvalues --- 0.25000 0.25560 0.27612 0.31537 0.32183 Eigenvalues --- 0.34109 0.34161 0.34418 0.34420 0.34696 Eigenvalues --- 0.35400 0.35445 0.35653 0.35845 0.42244 Eigenvalues --- 0.42614 0.45858 0.46341 0.46810 0.47046 Eigenvalues --- 0.48017 0.50121 0.51224 0.53654 0.96974 RFO step: Lambda=-4.10394015D-05 EMin= 5.71932187D-03 Quartic linear search produced a step of 0.20218. Iteration 1 RMS(Cart)= 0.00638825 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 6.98D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84994 0.00002 0.00000 0.00007 0.00007 2.85001 R2 2.06166 0.00004 0.00005 0.00013 0.00018 2.06184 R3 2.06687 -0.00004 -0.00002 -0.00011 -0.00014 2.06673 R4 2.06687 -0.00004 -0.00002 -0.00011 -0.00014 2.06673 R5 2.64775 0.00009 0.00003 0.00025 0.00028 2.64803 R6 2.62569 -0.00001 -0.00001 -0.00000 -0.00001 2.62567 R7 2.61356 -0.00002 -0.00004 -0.00004 -0.00008 2.61348 R8 2.05036 -0.00002 0.00002 -0.00009 -0.00007 2.05030 R9 2.64004 -0.00018 0.00021 -0.00059 -0.00038 2.63966 R10 2.04614 0.00003 -0.00001 0.00011 0.00010 2.04624 R11 2.62831 -0.00013 -0.00011 -0.00028 -0.00040 2.62791 R12 2.59271 -0.00062 0.00013 -0.00154 -0.00141 2.59130 R13 2.63953 -0.00004 0.00004 -0.00011 -0.00007 2.63946 R14 2.04326 0.00007 0.00011 0.00019 0.00031 2.04357 R15 2.04966 0.00000 -0.00001 0.00001 0.00001 2.04967 R16 2.64801 0.00031 0.00138 -0.00007 0.00132 2.64932 R17 2.86386 -0.00036 0.00107 -0.00190 -0.00083 2.86303 R18 2.07400 -0.00025 -0.00015 -0.00075 -0.00090 2.07310 R19 2.07400 -0.00025 -0.00015 -0.00075 -0.00090 2.07310 R20 2.55370 0.00293 0.00259 0.00533 0.00792 2.56162 R21 2.26672 -0.00279 -0.00138 -0.00280 -0.00419 2.26253 R22 1.83395 -0.00051 0.00006 -0.00121 -0.00115 1.83280 A1 1.94222 -0.00000 0.00000 -0.00002 -0.00002 1.94220 A2 1.94411 0.00001 -0.00001 0.00003 0.00002 1.94413 A3 1.94411 0.00001 -0.00001 0.00003 0.00002 1.94413 A4 1.87985 0.00000 -0.00019 0.00003 -0.00016 1.87969 A5 1.87985 0.00000 -0.00019 0.00003 -0.00016 1.87969 A6 1.87032 -0.00001 0.00040 -0.00010 0.00030 1.87062 A7 2.10936 -0.00003 -0.00003 -0.00017 -0.00020 2.10916 A8 2.12375 0.00001 0.00001 0.00001 0.00002 2.12376 A9 2.05008 0.00002 0.00003 0.00016 0.00019 2.05027 A10 2.12179 0.00004 -0.00012 0.00034 0.00022 2.12201 A11 2.08547 -0.00001 0.00000 -0.00007 -0.00007 2.08540 A12 2.07592 -0.00003 0.00012 -0.00027 -0.00015 2.07577 A13 2.09490 -0.00015 0.00013 -0.00088 -0.00075 2.09416 A14 2.11755 0.00008 0.00003 0.00042 0.00045 2.11800 A15 2.07073 0.00007 -0.00016 0.00045 0.00030 2.07103 A16 2.08661 0.00019 -0.00009 0.00090 0.00081 2.08743 A17 2.01461 0.00020 0.00067 0.00063 0.00130 2.01591 A18 2.18196 -0.00040 -0.00058 -0.00153 -0.00211 2.17985 A19 2.08463 -0.00000 -0.00001 -0.00003 -0.00004 2.08459 A20 2.12046 -0.00007 0.00003 -0.00055 -0.00052 2.11994 A21 2.07810 0.00008 -0.00003 0.00058 0.00056 2.07866 A22 2.12835 -0.00010 0.00006 -0.00049 -0.00043 2.12792 A23 2.08560 0.00004 0.00000 0.00019 0.00019 2.08579 A24 2.06923 0.00005 -0.00006 0.00031 0.00025 2.06948 A25 2.06149 -0.00066 0.00171 -0.00394 -0.00223 2.05926 A26 1.90033 0.00033 0.00187 -0.00076 0.00111 1.90144 A27 1.95426 0.00000 0.00006 0.00053 0.00060 1.95486 A28 1.95426 0.00000 0.00006 0.00053 0.00060 1.95486 A29 1.89006 -0.00034 -0.00095 -0.00195 -0.00291 1.88715 A30 1.89006 -0.00034 -0.00095 -0.00195 -0.00291 1.88715 A31 1.87281 0.00031 -0.00020 0.00344 0.00324 1.87605 A32 1.91158 -0.00065 -0.00284 -0.00379 -0.00663 1.90495 A33 2.21545 -0.00012 0.00337 -0.00012 0.00325 2.21870 A34 2.15615 0.00078 -0.00054 0.00391 0.00338 2.15953 A35 1.87112 -0.00047 0.00277 -0.00457 -0.00179 1.86932 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04359 0.00000 -0.00025 0.00004 -0.00020 -1.04380 D4 2.09800 0.00000 -0.00025 0.00004 -0.00020 2.09780 D5 1.04359 -0.00000 0.00025 -0.00004 0.00020 1.04380 D6 -2.09800 -0.00000 0.00025 -0.00004 0.00020 -2.09780 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.05219 -0.00020 0.00008 -0.00260 -0.00251 -1.05470 D35 1.05219 0.00020 -0.00008 0.00260 0.00251 1.05470 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.01277 0.00000 -0.00063 0.00100 0.00037 1.01314 D39 -2.12883 0.00000 -0.00063 0.00100 0.00037 -2.12845 D40 -1.01277 -0.00000 0.00063 -0.00100 -0.00037 -1.01314 D41 2.12883 -0.00000 0.00063 -0.00100 -0.00037 2.12845 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.032630 0.001800 NO RMS Displacement 0.006403 0.001200 NO Predicted change in Energy=-2.609781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002503 0.000000 0.004914 2 6 0 -0.001647 0.000000 1.513068 3 6 0 1.199438 0.000000 2.234852 4 6 0 1.213412 0.000000 3.617773 5 6 0 0.010655 0.000000 4.328098 6 6 0 -1.195678 0.000000 3.636276 7 6 0 -1.186030 0.000000 2.239567 8 1 0 -2.134967 0.000000 1.714253 9 1 0 -2.144210 0.000000 4.155635 10 8 0 0.131654 0.000000 5.694006 11 6 0 -1.043474 0.000000 6.458578 12 6 0 -0.674271 0.000000 7.927951 13 8 0 -1.807895 0.000000 8.671196 14 1 0 -1.538188 0.000000 9.602816 15 8 0 0.427686 0.000000 8.396103 16 1 0 -1.661753 0.884642 6.262026 17 1 0 -1.661753 -0.884642 6.262026 18 1 0 2.143769 0.000000 4.171793 19 1 0 2.143637 0.000000 1.700391 20 1 0 -1.013091 0.000000 -0.393858 21 1 0 0.515760 0.880164 -0.392558 22 1 0 0.515760 -0.880164 -0.392558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508161 0.000000 3 C 2.530865 1.401277 0.000000 4 C 3.810388 2.430258 1.382992 0.000000 5 C 4.323192 2.815057 2.407257 1.396849 0.000000 6 C 3.823929 2.435923 2.774990 2.409161 1.390631 7 C 2.531064 1.389447 2.385473 2.767088 2.407076 8 H 2.736899 2.142785 3.374801 3.851627 3.381698 9 H 4.672993 3.402019 3.856085 3.400429 2.161755 10 O 5.690558 4.183062 3.620209 2.341141 1.371256 11 C 6.537878 5.054054 4.782313 3.628182 2.377000 12 C 7.951890 6.450050 5.993510 4.705420 3.664432 13 O 8.853360 7.382501 7.104264 5.887731 4.708462 14 H 9.720774 8.234377 7.860120 6.587263 5.497414 15 O 8.401955 6.896412 6.209397 4.842499 4.089325 16 H 6.534815 5.107949 5.018679 4.005152 2.705479 17 H 6.534815 5.107949 5.018679 4.005152 2.705479 18 H 4.684859 3.416376 2.154878 1.082821 2.138833 19 H 2.731135 2.153447 1.084970 2.131121 3.384444 20 H 1.091078 2.158562 3.435900 4.588083 4.831659 21 H 1.093666 2.161900 2.854013 4.164633 4.828500 22 H 1.093666 2.161900 2.854013 4.164633 4.828500 6 7 8 9 10 6 C 0.000000 7 C 1.396742 0.000000 8 H 2.139261 1.084637 0.000000 9 H 1.081410 2.142295 2.441400 0.000000 10 O 2.448685 3.697220 4.579957 2.747024 0.000000 11 C 2.826403 4.221418 4.868262 2.552482 1.401961 12 C 4.323233 5.711358 6.383078 4.048591 2.374874 13 O 5.072004 6.461622 6.964627 4.528067 3.553239 14 H 5.976363 7.371665 7.911104 5.480788 4.250549 15 O 5.029042 6.364512 7.156418 4.959457 2.718265 16 H 2.809694 4.145972 4.657120 2.335003 2.078833 17 H 2.809694 4.145972 4.657120 2.335003 2.078833 18 H 3.382112 3.849812 4.934277 4.288009 2.523042 19 H 3.859880 3.373039 4.278627 4.941038 4.471805 20 H 4.034268 2.639098 2.388040 4.687997 6.194557 21 H 4.464886 3.255589 3.498527 5.341928 6.161858 22 H 4.464886 3.255589 3.498527 5.341928 6.161858 11 12 13 14 15 11 C 0.000000 12 C 1.515048 0.000000 13 O 2.340944 1.355550 0.000000 14 H 3.182919 1.884549 0.969875 0.000000 15 O 2.432759 1.197278 2.252443 2.306689 0.000000 16 H 1.097038 2.129088 2.570612 3.458140 3.114905 17 H 1.097038 2.129088 2.570612 3.458140 3.114905 18 H 3.922742 4.695751 5.988345 6.561464 4.559576 19 H 5.726956 6.835431 8.012910 8.718036 6.912095 20 H 6.852503 8.328704 9.099830 10.010455 8.907259 21 H 7.081240 8.451138 9.398175 10.242114 8.833064 22 H 7.081240 8.451138 9.398175 10.242114 8.833064 16 17 18 19 20 16 H 0.000000 17 H 1.769283 0.000000 18 H 4.430989 4.430989 0.000000 19 H 6.006006 6.006006 2.471402 0.000000 20 H 6.745677 6.745677 5.550760 3.788247 0.000000 21 H 7.001791 7.220775 4.925282 2.793762 1.764108 22 H 7.220775 7.001791 4.925282 2.793762 1.764108 21 22 21 H 0.000000 22 H 1.760327 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070850 3.456710 0.000000 2 6 0 -2.004507 2.390191 0.000000 3 6 0 -0.645743 2.732737 0.000000 4 6 0 0.344591 1.767384 0.000000 5 6 0 -0.000000 0.413706 0.000000 6 6 0 -1.341222 0.046312 -0.000000 7 6 0 -2.324673 1.038135 -0.000000 8 1 0 -3.366323 0.735807 -0.000000 9 1 0 -1.641922 -0.992451 -0.000000 10 8 0 1.053747 -0.463768 0.000000 11 6 0 0.767102 -1.836113 -0.000000 12 6 0 2.069244 -2.610578 -0.000000 13 8 0 1.796747 -3.938457 -0.000000 14 1 0 2.647459 -4.404231 -0.000000 15 8 0 3.178278 -2.159449 0.000000 16 1 0 0.191728 -2.135856 0.884642 17 1 0 0.191728 -2.135856 -0.884642 18 1 0 1.393490 2.036295 0.000000 19 1 0 -0.358806 3.779077 0.000000 20 1 0 -4.069790 3.017883 -0.000000 21 1 0 -2.990696 4.100909 0.880164 22 1 0 -2.990696 4.100909 -0.880164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5280949 0.3721423 0.3380478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.2773319054 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.83D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 9.67D-07 NBFU= 269 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385121/Gau-42859.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 -0.000000 -0.000000 -0.005268 Ang= -0.60 deg. Initial guess 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') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -574.837417643 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000038797 0.000000000 -0.000006427 2 6 0.000036234 0.000000000 0.000012130 3 6 -0.000044202 0.000000000 -0.000051987 4 6 -0.000023051 0.000000000 0.000066461 5 6 -0.000033287 0.000000000 0.000052108 6 6 -0.000120382 0.000000000 -0.000178460 7 6 -0.000024946 0.000000000 0.000014588 8 1 0.000010016 0.000000000 -0.000013530 9 1 0.000080104 0.000000000 -0.000072684 10 8 -0.000015936 0.000000000 0.000102297 11 6 0.000108593 -0.000000000 0.000012426 12 6 0.000473303 0.000000000 -0.000422171 13 8 -0.000503092 -0.000000000 0.000568823 14 1 0.000082912 0.000000000 0.000051452 15 8 -0.000264925 -0.000000000 -0.000050947 16 1 0.000111806 0.000009511 -0.000023742 17 1 0.000111806 -0.000009511 -0.000023742 18 1 0.000003704 0.000000000 -0.000019766 19 1 -0.000002744 0.000000000 -0.000013680 20 1 0.000001428 -0.000000000 0.000016809 21 1 0.000025728 -0.000015725 -0.000009979 22 1 0.000025728 0.000015725 -0.000009979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568823 RMS 0.000134202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691848 RMS 0.000119371 Search for a local minimum. Step number 4 out of a maximum of 110 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 DE= -2.61D-05 DEPred=-2.61D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 6.8808D-01 4.3865D-02 Trust test= 1.00D+00 RLast= 1.46D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00572 0.00658 0.01015 0.01534 0.01603 Eigenvalues --- 0.02060 0.02128 0.02148 0.02170 0.02175 Eigenvalues --- 0.02185 0.02197 0.02217 0.02243 0.02460 Eigenvalues --- 0.06460 0.07097 0.07112 0.07642 0.11293 Eigenvalues --- 0.13895 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16623 0.19181 Eigenvalues --- 0.22027 0.22986 0.23629 0.24039 0.25000 Eigenvalues --- 0.25005 0.26310 0.28817 0.31537 0.32932 Eigenvalues --- 0.33967 0.34109 0.34418 0.34419 0.34696 Eigenvalues --- 0.35401 0.35445 0.35654 0.35910 0.41778 Eigenvalues --- 0.42372 0.42743 0.45888 0.46574 0.47024 Eigenvalues --- 0.47267 0.48101 0.51481 0.53965 0.95595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.18236055D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98841 0.01159 Iteration 1 RMS(Cart)= 0.00228754 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.07D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85001 0.00001 -0.00000 0.00003 0.00003 2.85004 R2 2.06184 -0.00001 -0.00000 -0.00001 -0.00001 2.06183 R3 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 R4 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 R5 2.64803 -0.00007 -0.00000 -0.00015 -0.00015 2.64788 R6 2.62567 -0.00001 0.00000 -0.00003 -0.00003 2.62564 R7 2.61348 0.00005 0.00000 0.00009 0.00009 2.61356 R8 2.05030 0.00000 0.00000 0.00001 0.00001 2.05030 R9 2.63966 0.00001 0.00000 -0.00001 -0.00001 2.63966 R10 2.04624 -0.00001 -0.00000 -0.00001 -0.00001 2.04622 R11 2.62791 0.00020 0.00000 0.00040 0.00040 2.62831 R12 2.59130 0.00022 0.00002 0.00032 0.00034 2.59164 R13 2.63946 0.00001 0.00000 0.00003 0.00003 2.63949 R14 2.04357 -0.00011 -0.00000 -0.00027 -0.00027 2.04330 R15 2.04967 -0.00000 -0.00000 -0.00001 -0.00001 2.04966 R16 2.64932 -0.00004 -0.00002 -0.00004 -0.00005 2.64927 R17 2.86303 0.00009 0.00001 0.00020 0.00021 2.86324 R18 2.07310 -0.00005 0.00001 -0.00021 -0.00019 2.07291 R19 2.07310 -0.00005 0.00001 -0.00021 -0.00019 2.07291 R20 2.56162 0.00069 -0.00009 0.00174 0.00165 2.56327 R21 2.26253 -0.00026 0.00005 -0.00054 -0.00049 2.26204 R22 1.83280 0.00007 0.00001 0.00005 0.00006 1.83286 A1 1.94220 -0.00002 0.00000 -0.00005 -0.00005 1.94215 A2 1.94413 0.00001 -0.00000 0.00004 0.00004 1.94416 A3 1.94413 0.00001 -0.00000 0.00004 0.00004 1.94416 A4 1.87969 0.00001 0.00000 0.00012 0.00012 1.87981 A5 1.87969 0.00001 0.00000 0.00012 0.00012 1.87981 A6 1.87062 -0.00003 -0.00000 -0.00027 -0.00027 1.87035 A7 2.10916 -0.00001 0.00000 -0.00003 -0.00003 2.10913 A8 2.12376 0.00002 -0.00000 0.00011 0.00011 2.12387 A9 2.05027 -0.00001 -0.00000 -0.00008 -0.00008 2.05019 A10 2.12201 0.00003 -0.00000 0.00011 0.00011 2.12212 A11 2.08540 -0.00003 0.00000 -0.00013 -0.00013 2.08527 A12 2.07577 -0.00000 0.00000 0.00002 0.00002 2.07580 A13 2.09416 0.00006 0.00001 0.00019 0.00020 2.09435 A14 2.11800 -0.00005 -0.00001 -0.00021 -0.00021 2.11779 A15 2.07103 -0.00001 -0.00000 0.00002 0.00002 2.07105 A16 2.08743 -0.00013 -0.00001 -0.00042 -0.00043 2.08700 A17 2.01591 -0.00020 -0.00002 -0.00073 -0.00074 2.01516 A18 2.17985 0.00033 0.00002 0.00115 0.00117 2.18102 A19 2.08459 0.00004 0.00000 0.00022 0.00022 2.08481 A20 2.11994 0.00000 0.00001 0.00001 0.00002 2.11995 A21 2.07866 -0.00005 -0.00001 -0.00023 -0.00023 2.07842 A22 2.12792 0.00001 0.00001 -0.00001 -0.00001 2.12791 A23 2.08579 -0.00002 -0.00000 -0.00010 -0.00010 2.08569 A24 2.06948 0.00001 -0.00000 0.00012 0.00011 2.06959 A25 2.05926 0.00032 0.00003 0.00104 0.00106 2.06032 A26 1.90144 0.00004 -0.00001 -0.00002 -0.00004 1.90141 A27 1.95486 -0.00007 -0.00001 -0.00057 -0.00057 1.95429 A28 1.95486 -0.00007 -0.00001 -0.00057 -0.00057 1.95429 A29 1.88715 0.00002 0.00003 0.00008 0.00011 1.88726 A30 1.88715 0.00002 0.00003 0.00008 0.00011 1.88726 A31 1.87605 0.00006 -0.00004 0.00104 0.00101 1.87705 A32 1.90495 0.00053 0.00008 0.00151 0.00158 1.90654 A33 2.21870 -0.00020 -0.00004 -0.00048 -0.00052 2.21818 A34 2.15953 -0.00033 -0.00004 -0.00103 -0.00107 2.15847 A35 1.86932 -0.00012 0.00002 -0.00091 -0.00089 1.86843 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04380 0.00001 0.00000 0.00015 0.00015 -1.04365 D4 2.09780 0.00001 0.00000 0.00015 0.00015 2.09795 D5 1.04380 -0.00001 -0.00000 -0.00015 -0.00015 1.04365 D6 -2.09780 -0.00001 -0.00000 -0.00015 -0.00015 -2.09795 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 -1.05470 0.00000 0.00003 -0.00027 -0.00024 -1.05494 D35 1.05470 -0.00000 -0.00003 0.00027 0.00024 1.05494 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 1.01314 0.00005 -0.00000 0.00065 0.00065 1.01379 D39 -2.12845 0.00005 -0.00000 0.00065 0.00065 -2.12780 D40 -1.01314 -0.00005 0.00000 -0.00065 -0.00065 -1.01379 D41 2.12845 -0.00005 0.00000 -0.00065 -0.00065 2.12780 D42 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.009964 0.001800 NO RMS Displacement 0.002289 0.001200 NO Predicted change in Energy=-2.091230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004100 -0.000000 0.004097 2 6 0 -0.001532 -0.000000 1.512265 3 6 0 1.198794 0.000000 2.235157 4 6 0 1.211592 0.000000 3.618136 5 6 0 0.008372 0.000000 4.327671 6 6 0 -1.197393 -0.000000 3.634434 7 6 0 -1.186536 -0.000000 2.237719 8 1 0 -2.134956 -0.000000 1.711478 9 1 0 -2.146371 -0.000000 4.152680 10 8 0 0.129504 0.000000 5.693746 11 6 0 -1.044722 -0.000000 6.459653 12 6 0 -0.673750 -0.000000 7.928696 13 8 0 -1.806038 -0.000000 8.675558 14 1 0 -1.532915 -0.000000 9.606214 15 8 0 0.428763 0.000000 8.394869 16 1 0 -1.662626 0.884885 6.263594 17 1 0 -1.662626 -0.884885 6.263594 18 1 0 2.141588 0.000000 4.172747 19 1 0 2.143438 0.000000 1.701473 20 1 0 -1.011114 -0.000000 -0.395624 21 1 0 0.517873 0.880075 -0.392906 22 1 0 0.517873 -0.880075 -0.392906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508179 0.000000 3 C 2.530794 1.401198 0.000000 4 C 3.810421 2.430301 1.383038 0.000000 5 C 4.323576 2.815423 2.407430 1.396846 0.000000 6 C 3.823994 2.435915 2.774832 2.409040 1.390844 7 C 2.531142 1.389430 2.385332 2.767050 2.407426 8 H 2.736917 2.142705 3.374631 3.851588 3.382058 9 H 4.672822 3.401782 3.855778 3.400243 2.161836 10 O 5.691031 4.183534 3.620114 2.340742 1.371436 11 C 6.540200 5.056173 4.783276 3.628384 2.377888 12 C 7.953537 6.451547 5.993564 4.704832 3.665061 13 O 8.858376 7.387083 7.106883 5.889279 4.711285 14 H 9.724354 8.237545 7.860962 6.587063 5.498962 15 O 8.401511 6.896042 6.207657 4.840455 4.088867 16 H 6.537760 5.110517 5.019866 4.005322 2.706114 17 H 6.537760 5.110517 5.019866 4.005322 2.706114 18 H 4.684709 3.416304 2.154790 1.082814 2.138835 19 H 2.730906 2.153299 1.084974 2.131181 3.384586 20 H 1.091072 2.158540 3.435797 4.588103 4.832066 21 H 1.093666 2.161942 2.853927 4.164641 4.828868 22 H 1.093666 2.161942 2.853927 4.164641 4.828868 6 7 8 9 10 6 C 0.000000 7 C 1.396757 0.000000 8 H 2.139342 1.084634 0.000000 9 H 1.081267 2.142046 2.441229 0.000000 10 O 2.449781 3.698119 4.581074 2.748543 0.000000 11 C 2.829341 4.224315 4.871732 2.556511 1.401934 12 C 4.326071 5.714033 6.386621 4.053012 2.374914 13 O 5.077734 6.467577 6.971843 4.535664 3.554930 14 H 5.981199 7.376632 7.917658 5.487928 4.251005 15 O 5.030520 6.365508 7.158238 4.962608 2.717650 16 H 2.812818 4.149380 4.661317 2.339441 2.078336 17 H 2.812818 4.149380 4.661317 2.339441 2.078336 18 H 3.382097 3.849772 4.934236 4.288006 2.522285 19 H 3.859726 3.372875 4.278406 4.940736 4.471484 20 H 4.034361 2.639179 2.388075 4.687844 6.195276 21 H 4.464990 3.255723 3.498638 5.341824 6.162199 22 H 4.464990 3.255723 3.498638 5.341824 6.162199 11 12 13 14 15 11 C 0.000000 12 C 1.515160 0.000000 13 O 2.343040 1.356422 0.000000 14 H 3.184208 1.884736 0.969906 0.000000 15 O 2.432328 1.197018 2.252359 2.305545 0.000000 16 H 1.096935 2.129193 2.573161 3.460196 3.114364 17 H 1.096935 2.129193 2.573161 3.460196 3.114364 18 H 3.922054 4.693962 5.988243 6.559309 4.556324 19 H 5.727533 6.834826 8.014750 8.717827 6.909534 20 H 6.855359 8.331154 9.105945 10.015440 8.907638 21 H 7.083346 8.452429 9.402772 10.245129 8.832183 22 H 7.083346 8.452429 9.402772 10.245129 8.832183 16 17 18 19 20 16 H 0.000000 17 H 1.769769 0.000000 18 H 4.430204 4.430204 0.000000 19 H 6.006837 6.006837 2.471275 0.000000 20 H 6.749272 6.749272 5.550635 3.788009 0.000000 21 H 7.004541 7.223479 4.925055 2.793459 1.764183 22 H 7.223479 7.004541 4.925055 2.793459 1.764183 21 22 21 H 0.000000 22 H 1.760150 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.055455 3.471623 0.000000 2 6 0 -1.994682 2.399539 0.000000 3 6 0 -0.634234 2.735004 0.000000 4 6 0 0.351209 1.764593 0.000000 5 6 0 0.000000 0.412620 0.000000 6 6 0 -1.343364 0.052314 -0.000000 7 6 0 -2.321751 1.049154 0.000000 8 1 0 -3.364961 0.752263 0.000000 9 1 0 -1.649563 -0.984691 -0.000000 10 8 0 1.050233 -0.469336 -0.000000 11 6 0 0.759357 -1.840762 -0.000000 12 6 0 2.059225 -2.619255 -0.000000 13 8 0 1.784604 -3.947586 -0.000000 14 1 0 2.635074 -4.413866 -0.000000 15 8 0 3.169158 -2.171035 -0.000000 16 1 0 0.183331 -2.138149 0.884885 17 1 0 0.183331 -2.138149 -0.884885 18 1 0 1.401400 2.028384 0.000000 19 1 0 -0.342003 3.779882 0.000000 20 1 0 -4.056647 3.037973 0.000000 21 1 0 -2.971877 4.115509 0.880075 22 1 0 -2.971877 4.115509 -0.880075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5305456 0.3719112 0.3378798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.1928995836 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.83D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 9.73D-07 NBFU= 269 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385121/Gau-42859.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 0.002059 Ang= 0.24 deg. Initial guess 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -574.837419593 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000026725 -0.000000000 0.000002829 2 6 0.000028784 0.000000000 -0.000006814 3 6 0.000000414 -0.000000000 -0.000016103 4 6 0.000000615 0.000000000 0.000001834 5 6 -0.000039183 -0.000000000 0.000000393 6 6 0.000014912 0.000000000 0.000003507 7 6 -0.000000846 0.000000000 0.000033950 8 1 -0.000001796 -0.000000000 0.000008157 9 1 -0.000019021 -0.000000000 0.000030120 10 8 0.000048220 0.000000000 0.000040363 11 6 0.000007024 -0.000000000 -0.000014005 12 6 -0.000069722 -0.000000000 -0.000126189 13 8 -0.000135322 -0.000000000 0.000035931 14 1 0.000062124 0.000000000 0.000008946 15 8 0.000122583 0.000000000 0.000035095 16 1 -0.000010123 0.000005339 -0.000016381 17 1 -0.000010123 -0.000005339 -0.000016381 18 1 0.000001290 0.000000000 -0.000007961 19 1 0.000004410 0.000000000 0.000000235 20 1 0.000005385 -0.000000000 0.000004780 21 1 0.000008550 -0.000000891 -0.000001152 22 1 0.000008550 0.000000891 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135322 RMS 0.000033027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185337 RMS 0.000032932 Search for a local minimum. Step number 5 out of a maximum of 110 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= -1.95D-06 DEPred=-2.09D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-03 DXNew= 6.8808D-01 1.1761D-02 Trust test= 9.32D-01 RLast= 3.92D-03 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00572 0.00658 0.01015 0.01534 0.01603 Eigenvalues --- 0.02060 0.02128 0.02148 0.02170 0.02175 Eigenvalues --- 0.02185 0.02197 0.02217 0.02243 0.02460 Eigenvalues --- 0.06462 0.07096 0.07099 0.07617 0.11308 Eigenvalues --- 0.13894 0.15679 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16032 0.16042 0.19225 Eigenvalues --- 0.22052 0.22984 0.23872 0.24035 0.24602 Eigenvalues --- 0.25017 0.26494 0.30060 0.31540 0.33618 Eigenvalues --- 0.34109 0.34418 0.34421 0.34692 0.34762 Eigenvalues --- 0.35401 0.35444 0.35654 0.36309 0.39443 Eigenvalues --- 0.42454 0.43064 0.45925 0.46835 0.47014 Eigenvalues --- 0.47222 0.48164 0.52716 0.54441 0.98064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.41898895D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07933 -0.08318 0.00386 Iteration 1 RMS(Cart)= 0.00051124 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85004 -0.00001 0.00000 -0.00002 -0.00002 2.85003 R2 2.06183 -0.00001 -0.00000 -0.00002 -0.00002 2.06181 R3 2.06673 0.00000 0.00000 0.00001 0.00001 2.06674 R4 2.06673 0.00000 0.00000 0.00001 0.00001 2.06674 R5 2.64788 -0.00001 -0.00001 -0.00001 -0.00003 2.64785 R6 2.62564 0.00003 -0.00000 0.00006 0.00006 2.62570 R7 2.61356 0.00000 0.00001 0.00001 0.00001 2.61358 R8 2.05030 0.00000 0.00000 0.00001 0.00001 2.05032 R9 2.63966 0.00001 0.00000 0.00003 0.00003 2.63969 R10 2.04622 -0.00000 -0.00000 -0.00001 -0.00001 2.04621 R11 2.62831 -0.00005 0.00003 -0.00010 -0.00007 2.62825 R12 2.59164 -0.00005 0.00003 -0.00008 -0.00005 2.59159 R13 2.63949 -0.00003 0.00000 -0.00006 -0.00006 2.63943 R14 2.04330 0.00003 -0.00002 0.00009 0.00006 2.04336 R15 2.04966 -0.00000 -0.00000 -0.00001 -0.00001 2.04965 R16 2.64927 -0.00002 -0.00001 -0.00001 -0.00002 2.64925 R17 2.86324 -0.00005 0.00002 -0.00012 -0.00010 2.86314 R18 2.07291 0.00001 -0.00001 0.00004 0.00003 2.07293 R19 2.07291 0.00001 -0.00001 0.00004 0.00003 2.07293 R20 2.56327 0.00009 0.00010 0.00013 0.00023 2.56349 R21 2.26204 0.00013 -0.00002 0.00013 0.00011 2.26214 R22 1.83286 0.00003 0.00001 0.00006 0.00007 1.83293 A1 1.94215 -0.00000 -0.00000 0.00002 0.00001 1.94217 A2 1.94416 -0.00000 0.00000 -0.00002 -0.00001 1.94415 A3 1.94416 -0.00000 0.00000 -0.00002 -0.00001 1.94415 A4 1.87981 0.00000 0.00001 0.00004 0.00005 1.87987 A5 1.87981 0.00000 0.00001 0.00004 0.00005 1.87987 A6 1.87035 -0.00001 -0.00002 -0.00007 -0.00009 1.87026 A7 2.10913 0.00000 -0.00000 -0.00000 -0.00000 2.10913 A8 2.12387 -0.00000 0.00001 -0.00002 -0.00001 2.12386 A9 2.05019 0.00000 -0.00001 0.00002 0.00001 2.05020 A10 2.12212 -0.00002 0.00001 -0.00006 -0.00005 2.12207 A11 2.08527 0.00001 -0.00001 0.00004 0.00003 2.08530 A12 2.07580 0.00001 0.00000 0.00002 0.00002 2.07582 A13 2.09435 -0.00001 0.00002 -0.00002 -0.00000 2.09435 A14 2.11779 -0.00000 -0.00002 -0.00003 -0.00005 2.11773 A15 2.07105 0.00001 0.00000 0.00005 0.00005 2.07110 A16 2.08700 0.00003 -0.00004 0.00010 0.00006 2.08706 A17 2.01516 0.00006 -0.00006 0.00024 0.00017 2.01534 A18 2.18102 -0.00008 0.00010 -0.00033 -0.00023 2.18079 A19 2.08481 -0.00001 0.00002 -0.00008 -0.00006 2.08475 A20 2.11995 -0.00001 0.00000 -0.00006 -0.00006 2.11989 A21 2.07842 0.00002 -0.00002 0.00014 0.00012 2.07854 A22 2.12791 0.00001 0.00000 0.00004 0.00004 2.12795 A23 2.08569 0.00000 -0.00001 0.00003 0.00002 2.08571 A24 2.06959 -0.00001 0.00001 -0.00007 -0.00006 2.06953 A25 2.06032 -0.00019 0.00009 -0.00066 -0.00057 2.05975 A26 1.90141 -0.00006 -0.00001 -0.00019 -0.00020 1.90121 A27 1.95429 0.00001 -0.00005 -0.00001 -0.00005 1.95423 A28 1.95429 0.00001 -0.00005 -0.00001 -0.00005 1.95423 A29 1.88726 0.00003 0.00002 0.00014 0.00016 1.88743 A30 1.88726 0.00003 0.00002 0.00014 0.00016 1.88743 A31 1.87705 -0.00001 0.00007 -0.00007 -0.00000 1.87705 A32 1.90654 0.00008 0.00015 0.00034 0.00050 1.90703 A33 2.21818 -0.00005 -0.00005 -0.00023 -0.00028 2.21790 A34 2.15847 -0.00002 -0.00010 -0.00011 -0.00021 2.15825 A35 1.86843 -0.00010 -0.00006 -0.00054 -0.00061 1.86783 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04365 0.00000 0.00001 0.00005 0.00007 -1.04358 D4 2.09795 0.00000 0.00001 0.00005 0.00007 2.09801 D5 1.04365 -0.00000 -0.00001 -0.00005 -0.00007 1.04358 D6 -2.09795 -0.00000 -0.00001 -0.00005 -0.00007 -2.09801 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.05494 0.00000 -0.00001 0.00005 0.00004 -1.05490 D35 1.05494 -0.00000 0.00001 -0.00005 -0.00004 1.05490 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 1.01379 0.00001 0.00005 0.00003 0.00008 1.01387 D39 -2.12780 0.00001 0.00005 0.00003 0.00008 -2.12772 D40 -1.01379 -0.00001 -0.00005 -0.00003 -0.00008 -1.01387 D41 2.12780 -0.00001 -0.00005 -0.00003 -0.00008 2.12772 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001793 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-1.709487D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4012 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.383 -DE/DX = 0.0 ! ! R8 R(3,19) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3714 -DE/DX = -0.0001 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4019 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5152 -DE/DX = -0.0001 ! ! R18 R(11,16) 1.0969 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0969 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3564 -DE/DX = 0.0001 ! ! R21 R(12,15) 1.197 -DE/DX = 0.0001 ! ! R22 R(13,14) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.2771 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.3924 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3924 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.7053 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.7053 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8443 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6888 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5884 -DE/DX = 0.0 ! ! A11 A(2,3,19) 119.4771 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.9344 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9975 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.3403 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.6622 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5762 -DE/DX = 0.0 ! ! A17 A(4,5,10) 115.4604 -DE/DX = 0.0001 ! ! A18 A(6,5,10) 124.9634 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 119.4507 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4645 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0848 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9201 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5011 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.5788 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.0477 -DE/DX = -0.0002 ! ! A26 A(10,11,12) 108.9426 -DE/DX = -0.0001 ! ! A27 A(10,11,16) 111.9725 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.9725 -DE/DX = 0.0 ! ! A29 A(12,11,16) 108.1323 -DE/DX = 0.0 ! ! A30 A(12,11,17) 108.1323 -DE/DX = 0.0 ! ! A31 A(16,11,17) 107.5473 -DE/DX = 0.0 ! ! A32 A(11,12,13) 109.2366 -DE/DX = 0.0001 ! ! A33 A(11,12,15) 127.0924 -DE/DX = -0.0001 ! ! A34 A(13,12,15) 123.671 -DE/DX = 0.0 ! ! A35 A(12,13,14) 107.0534 -DE/DX = -0.0001 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.7966 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 120.2034 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.7966 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -120.2034 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,19) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,19) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) 180.0 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,10,11,16) -60.4439 -DE/DX = 0.0 ! ! D35 D(5,10,11,17) 60.4439 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(10,11,12,15) 0.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,13) 58.0859 -DE/DX = 0.0 ! ! D39 D(16,11,12,15) -121.9141 -DE/DX = 0.0 ! ! D40 D(17,11,12,13) -58.0859 -DE/DX = 0.0 ! ! D41 D(17,11,12,15) 121.9141 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D43 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004100 -0.000000 0.004097 2 6 0 -0.001532 -0.000000 1.512265 3 6 0 1.198794 0.000000 2.235157 4 6 0 1.211592 0.000000 3.618136 5 6 0 0.008372 0.000000 4.327671 6 6 0 -1.197393 -0.000000 3.634434 7 6 0 -1.186536 -0.000000 2.237719 8 1 0 -2.134956 -0.000000 1.711478 9 1 0 -2.146371 -0.000000 4.152680 10 8 0 0.129504 0.000000 5.693746 11 6 0 -1.044722 -0.000000 6.459653 12 6 0 -0.673750 -0.000000 7.928696 13 8 0 -1.806038 -0.000000 8.675558 14 1 0 -1.532915 -0.000000 9.606214 15 8 0 0.428763 0.000000 8.394869 16 1 0 -1.662626 0.884885 6.263594 17 1 0 -1.662626 -0.884885 6.263594 18 1 0 2.141588 0.000000 4.172747 19 1 0 2.143438 0.000000 1.701473 20 1 0 -1.011114 -0.000000 -0.395624 21 1 0 0.517873 0.880075 -0.392906 22 1 0 0.517873 -0.880075 -0.392906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508179 0.000000 3 C 2.530794 1.401198 0.000000 4 C 3.810421 2.430301 1.383038 0.000000 5 C 4.323576 2.815423 2.407430 1.396846 0.000000 6 C 3.823994 2.435915 2.774832 2.409040 1.390844 7 C 2.531142 1.389430 2.385332 2.767050 2.407426 8 H 2.736917 2.142705 3.374631 3.851588 3.382058 9 H 4.672822 3.401782 3.855778 3.400243 2.161836 10 O 5.691031 4.183534 3.620114 2.340742 1.371436 11 C 6.540200 5.056173 4.783276 3.628384 2.377888 12 C 7.953537 6.451547 5.993564 4.704832 3.665061 13 O 8.858376 7.387083 7.106883 5.889279 4.711285 14 H 9.724354 8.237545 7.860962 6.587063 5.498962 15 O 8.401511 6.896042 6.207657 4.840455 4.088867 16 H 6.537760 5.110517 5.019866 4.005322 2.706114 17 H 6.537760 5.110517 5.019866 4.005322 2.706114 18 H 4.684709 3.416304 2.154790 1.082814 2.138835 19 H 2.730906 2.153299 1.084974 2.131181 3.384586 20 H 1.091072 2.158540 3.435797 4.588103 4.832066 21 H 1.093666 2.161942 2.853927 4.164641 4.828868 22 H 1.093666 2.161942 2.853927 4.164641 4.828868 6 7 8 9 10 6 C 0.000000 7 C 1.396757 0.000000 8 H 2.139342 1.084634 0.000000 9 H 1.081267 2.142046 2.441229 0.000000 10 O 2.449781 3.698119 4.581074 2.748543 0.000000 11 C 2.829341 4.224315 4.871732 2.556511 1.401934 12 C 4.326071 5.714033 6.386621 4.053012 2.374914 13 O 5.077734 6.467577 6.971843 4.535664 3.554930 14 H 5.981199 7.376632 7.917658 5.487928 4.251005 15 O 5.030520 6.365508 7.158238 4.962608 2.717650 16 H 2.812818 4.149380 4.661317 2.339441 2.078336 17 H 2.812818 4.149380 4.661317 2.339441 2.078336 18 H 3.382097 3.849772 4.934236 4.288006 2.522285 19 H 3.859726 3.372875 4.278406 4.940736 4.471484 20 H 4.034361 2.639179 2.388075 4.687844 6.195276 21 H 4.464990 3.255723 3.498638 5.341824 6.162199 22 H 4.464990 3.255723 3.498638 5.341824 6.162199 11 12 13 14 15 11 C 0.000000 12 C 1.515160 0.000000 13 O 2.343040 1.356422 0.000000 14 H 3.184208 1.884736 0.969906 0.000000 15 O 2.432328 1.197018 2.252359 2.305545 0.000000 16 H 1.096935 2.129193 2.573161 3.460196 3.114364 17 H 1.096935 2.129193 2.573161 3.460196 3.114364 18 H 3.922054 4.693962 5.988243 6.559309 4.556324 19 H 5.727533 6.834826 8.014750 8.717827 6.909534 20 H 6.855359 8.331154 9.105945 10.015440 8.907638 21 H 7.083346 8.452429 9.402772 10.245129 8.832183 22 H 7.083346 8.452429 9.402772 10.245129 8.832183 16 17 18 19 20 16 H 0.000000 17 H 1.769769 0.000000 18 H 4.430204 4.430204 0.000000 19 H 6.006837 6.006837 2.471275 0.000000 20 H 6.749272 6.749272 5.550635 3.788009 0.000000 21 H 7.004541 7.223479 4.925055 2.793459 1.764183 22 H 7.223479 7.004541 4.925055 2.793459 1.764183 21 22 21 H 0.000000 22 H 1.760150 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.055455 3.471623 0.000000 2 6 0 -1.994682 2.399539 0.000000 3 6 0 -0.634234 2.735004 0.000000 4 6 0 0.351209 1.764593 0.000000 5 6 0 0.000000 0.412620 0.000000 6 6 0 -1.343364 0.052314 -0.000000 7 6 0 -2.321751 1.049154 -0.000000 8 1 0 -3.364961 0.752263 -0.000000 9 1 0 -1.649563 -0.984691 -0.000000 10 8 0 1.050233 -0.469336 0.000000 11 6 0 0.759357 -1.840762 -0.000000 12 6 0 2.059225 -2.619255 -0.000000 13 8 0 1.784604 -3.947586 -0.000000 14 1 0 2.635074 -4.413866 -0.000000 15 8 0 3.169158 -2.171035 0.000000 16 1 0 0.183331 -2.138149 0.884885 17 1 0 0.183331 -2.138149 -0.884885 18 1 0 1.401400 2.028384 0.000000 19 1 0 -0.342003 3.779882 0.000000 20 1 0 -4.056647 3.037973 0.000000 21 1 0 -2.971877 4.115509 0.880075 22 1 0 -2.971877 4.115509 -0.880075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5305456 0.3719112 0.3378798 ********************************************************************** 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18911 -19.16680 -19.13216 -10.32310 -10.25665 Alpha occ. eigenvalues -- -10.23913 -10.18065 -10.17866 -10.17721 -10.17605 Alpha occ. eigenvalues -- -10.17356 -10.16911 -1.13083 -1.08530 -1.04184 Alpha occ. eigenvalues -- -0.86593 -0.79565 -0.76085 -0.75209 -0.68715 Alpha occ. eigenvalues -- -0.64369 -0.61465 -0.58623 -0.55480 -0.51890 Alpha occ. eigenvalues -- -0.51605 -0.50262 -0.47945 -0.47217 -0.44800 Alpha occ. eigenvalues -- -0.44528 -0.42931 -0.42500 -0.42461 -0.39688 Alpha occ. eigenvalues -- -0.38353 -0.37275 -0.36397 -0.34621 -0.34130 Alpha occ. eigenvalues -- -0.32646 -0.30138 -0.26239 -0.22836 Alpha virt. eigenvalues -- -0.02409 -0.01234 -0.00953 -0.00514 0.00391 Alpha virt. eigenvalues -- 0.01461 0.02317 0.03004 0.03873 0.04101 Alpha virt. eigenvalues -- 0.05294 0.05650 0.06392 0.06758 0.07394 Alpha virt. eigenvalues -- 0.08285 0.08698 0.08699 0.10801 0.10802 Alpha virt. eigenvalues -- 0.11403 0.12267 0.12274 0.12878 0.13651 Alpha virt. eigenvalues -- 0.14169 0.14299 0.14772 0.15684 0.16208 Alpha virt. eigenvalues -- 0.16474 0.17306 0.18153 0.18401 0.19014 Alpha virt. eigenvalues -- 0.19178 0.20239 0.20559 0.20937 0.21195 Alpha virt. eigenvalues -- 0.21236 0.21610 0.22199 0.22598 0.22819 Alpha virt. eigenvalues -- 0.23322 0.23698 0.24852 0.25045 0.26288 Alpha virt. eigenvalues -- 0.27118 0.27252 0.27636 0.28535 0.28868 Alpha virt. eigenvalues -- 0.29982 0.30163 0.30660 0.31094 0.32485 Alpha virt. eigenvalues -- 0.32624 0.33995 0.34487 0.35712 0.36416 Alpha virt. eigenvalues -- 0.37478 0.38780 0.40130 0.41017 0.41682 Alpha virt. eigenvalues -- 0.44974 0.46100 0.46378 0.47996 0.49006 Alpha virt. eigenvalues -- 0.49809 0.50282 0.51090 0.51757 0.52557 Alpha virt. eigenvalues -- 0.53114 0.54007 0.54017 0.54549 0.55085 Alpha virt. eigenvalues -- 0.56875 0.57841 0.58039 0.59595 0.60273 Alpha virt. eigenvalues -- 0.61102 0.62081 0.62207 0.63673 0.63731 Alpha virt. eigenvalues -- 0.65341 0.66740 0.66768 0.67753 0.68116 Alpha virt. eigenvalues -- 0.68412 0.69521 0.69920 0.71231 0.72364 Alpha virt. eigenvalues -- 0.73946 0.74340 0.76195 0.76812 0.78444 Alpha virt. eigenvalues -- 0.78757 0.79701 0.80552 0.81946 0.83260 Alpha virt. eigenvalues -- 0.85150 0.85219 0.85660 0.87167 0.88582 Alpha virt. eigenvalues -- 0.88775 0.89971 0.93680 0.94818 0.95825 Alpha virt. eigenvalues -- 0.97055 0.98496 0.99432 1.00437 1.02165 Alpha virt. eigenvalues -- 1.02693 1.04969 1.06011 1.06916 1.08263 Alpha virt. eigenvalues -- 1.10845 1.10883 1.12600 1.13530 1.14699 Alpha virt. eigenvalues -- 1.16120 1.17874 1.18514 1.20741 1.22558 Alpha virt. eigenvalues -- 1.22691 1.23353 1.23482 1.27283 1.27562 Alpha virt. eigenvalues -- 1.28665 1.28912 1.31640 1.31706 1.34228 Alpha virt. eigenvalues -- 1.34593 1.34620 1.37721 1.38892 1.40799 Alpha virt. eigenvalues -- 1.42125 1.43379 1.46428 1.49752 1.50545 Alpha virt. eigenvalues -- 1.51348 1.52736 1.53981 1.55664 1.58302 Alpha virt. eigenvalues -- 1.60743 1.60936 1.63685 1.64479 1.67814 Alpha virt. eigenvalues -- 1.68766 1.70315 1.74620 1.75711 1.76106 Alpha virt. eigenvalues -- 1.78190 1.78867 1.79162 1.80354 1.84822 Alpha virt. eigenvalues -- 1.86624 1.89503 1.93648 1.93860 1.95827 Alpha virt. eigenvalues -- 2.00114 2.00335 2.03082 2.04021 2.10457 Alpha virt. eigenvalues -- 2.14639 2.17353 2.17515 2.20039 2.22022 Alpha virt. eigenvalues -- 2.25978 2.26351 2.28584 2.32821 2.35017 Alpha virt. eigenvalues -- 2.36193 2.36409 2.38729 2.42467 2.44543 Alpha virt. eigenvalues -- 2.44580 2.48454 2.51047 2.52519 2.61364 Alpha virt. eigenvalues -- 2.62530 2.63834 2.65066 2.65318 2.67049 Alpha virt. eigenvalues -- 2.70842 2.73947 2.74412 2.74691 2.76582 Alpha virt. eigenvalues -- 2.77510 2.79880 2.81727 2.85766 2.86060 Alpha virt. eigenvalues -- 2.87994 2.89876 2.91570 2.91949 2.96151 Alpha virt. eigenvalues -- 2.98542 3.05139 3.06729 3.09429 3.11191 Alpha virt. eigenvalues -- 3.12435 3.13002 3.15424 3.18584 3.20547 Alpha virt. eigenvalues -- 3.22259 3.24596 3.29544 3.31899 3.32394 Alpha virt. eigenvalues -- 3.32676 3.33861 3.34277 3.35996 3.36812 Alpha virt. eigenvalues -- 3.38357 3.38567 3.42405 3.44421 3.45239 Alpha virt. eigenvalues -- 3.45894 3.47267 3.48266 3.52162 3.52695 Alpha virt. eigenvalues -- 3.54406 3.55622 3.58826 3.59412 3.60776 Alpha virt. eigenvalues -- 3.61737 3.62469 3.63655 3.65491 3.68258 Alpha virt. eigenvalues -- 3.71200 3.72130 3.73543 3.78976 3.79309 Alpha virt. eigenvalues -- 3.82034 3.83757 3.84953 3.89875 3.92721 Alpha virt. eigenvalues -- 3.95544 3.97539 4.01835 4.06004 4.09241 Alpha virt. eigenvalues -- 4.10181 4.14803 4.16097 4.19591 4.21442 Alpha virt. eigenvalues -- 4.32714 4.35303 4.49291 4.55442 4.68098 Alpha virt. eigenvalues -- 4.82524 4.87999 4.94313 5.02313 5.06132 Alpha virt. eigenvalues -- 5.19960 5.28500 5.43453 5.52245 5.75280 Alpha virt. eigenvalues -- 6.02149 6.09976 6.74288 6.78918 6.85682 Alpha virt. eigenvalues -- 6.93840 6.97506 6.97881 7.02416 7.09550 Alpha virt. eigenvalues -- 7.11486 7.13534 7.20780 7.28611 7.33037 Alpha virt. eigenvalues -- 7.47272 7.55242 23.68655 23.94397 23.97755 Alpha virt. eigenvalues -- 24.02337 24.03532 24.09930 24.13848 24.18259 Alpha virt. eigenvalues -- 24.22791 49.91436 49.99370 50.05950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.594324 -0.185451 -0.129547 0.108904 -0.135896 0.028757 2 C -0.185451 5.652382 0.142959 0.559572 -0.700577 -0.311442 3 C -0.129547 0.142959 6.531181 -0.620652 0.120367 -0.119405 4 C 0.108904 0.559572 -0.620652 10.980083 -0.207746 -3.099094 5 C -0.135896 -0.700577 0.120367 -0.207746 7.935790 -0.240532 6 C 0.028757 -0.311442 -0.119405 -3.099094 -0.240532 7.907619 7 C -0.101468 0.701123 -0.128456 -0.923927 -0.779097 1.321879 8 H -0.001859 -0.075556 0.025414 -0.017196 0.016779 -0.000543 9 H 0.005962 0.025469 -0.009632 0.016298 -0.097768 0.426874 10 O 0.003736 -0.006872 -0.031737 -0.782381 0.352396 0.324748 11 C -0.024599 -0.125439 0.164752 -0.427820 -0.184230 0.082321 12 C -0.003729 -0.032072 0.057171 0.036411 -0.166094 -0.168697 13 O -0.000045 -0.000424 -0.000150 0.000251 0.003669 0.015112 14 H 0.000001 0.000001 0.000115 0.000000 -0.002047 -0.001156 15 O -0.000027 -0.000855 -0.000416 -0.025143 -0.007034 0.020927 16 H -0.000338 -0.001652 -0.000175 -0.028392 -0.077678 0.062722 17 H -0.000338 -0.001652 -0.000175 -0.028392 -0.077678 0.062722 18 H 0.003411 0.023960 -0.107176 0.440432 -0.047472 0.031751 19 H 0.003977 -0.041520 0.379965 -0.033922 -0.002255 0.001892 20 H 0.455528 -0.113532 0.018479 0.003140 0.000653 0.002571 21 H 0.398294 -0.004375 -0.041728 -0.004095 -0.001123 0.002883 22 H 0.398294 -0.004375 -0.041728 -0.004095 -0.001123 0.002883 7 8 9 10 11 12 1 C -0.101468 -0.001859 0.005962 0.003736 -0.024599 -0.003729 2 C 0.701123 -0.075556 0.025469 -0.006872 -0.125439 -0.032072 3 C -0.128456 0.025414 -0.009632 -0.031737 0.164752 0.057171 4 C -0.923927 -0.017196 0.016298 -0.782381 -0.427820 0.036411 5 C -0.779097 0.016779 -0.097768 0.352396 -0.184230 -0.166094 6 C 1.321879 -0.000543 0.426874 0.324748 0.082321 -0.168697 7 C 5.693168 0.380236 -0.014215 0.031388 0.063991 0.023233 8 H 0.380236 0.596993 -0.006666 -0.000336 0.001049 -0.000200 9 H -0.014215 -0.006666 0.590381 -0.009188 -0.007075 -0.004143 10 O 0.031388 -0.000336 -0.009188 8.442254 0.324016 -0.215642 11 C 0.063991 0.001049 -0.007075 0.324016 5.481354 -0.020311 12 C 0.023233 -0.000200 -0.004143 -0.215642 -0.020311 5.314773 13 O -0.000581 0.000001 -0.000001 0.000039 0.185023 0.006328 14 H 0.000050 -0.000000 -0.000004 -0.000408 -0.063840 0.058949 15 O 0.002431 0.000001 0.000063 0.025987 -0.014490 0.455192 16 H 0.014276 0.000051 -0.001178 -0.030184 0.423464 -0.017278 17 H 0.014276 0.000051 -0.001178 -0.030184 0.423464 -0.017278 18 H 0.003390 0.000102 -0.000398 0.003717 -0.001084 -0.002948 19 H 0.022050 -0.000484 0.000113 -0.000623 0.000090 0.000088 20 H 0.000791 0.005391 -0.000071 -0.000005 -0.000222 -0.000011 21 H 0.009687 0.000086 0.000018 -0.000005 -0.000016 0.000000 22 H 0.009687 0.000086 0.000018 -0.000005 -0.000016 0.000000 13 14 15 16 17 18 1 C -0.000045 0.000001 -0.000027 -0.000338 -0.000338 0.003411 2 C -0.000424 0.000001 -0.000855 -0.001652 -0.001652 0.023960 3 C -0.000150 0.000115 -0.000416 -0.000175 -0.000175 -0.107176 4 C 0.000251 0.000000 -0.025143 -0.028392 -0.028392 0.440432 5 C 0.003669 -0.002047 -0.007034 -0.077678 -0.077678 -0.047472 6 C 0.015112 -0.001156 0.020927 0.062722 0.062722 0.031751 7 C -0.000581 0.000050 0.002431 0.014276 0.014276 0.003390 8 H 0.000001 -0.000000 0.000001 0.000051 0.000051 0.000102 9 H -0.000001 -0.000004 0.000063 -0.001178 -0.001178 -0.000398 10 O 0.000039 -0.000408 0.025987 -0.030184 -0.030184 0.003717 11 C 0.185023 -0.063840 -0.014490 0.423464 0.423464 -0.001084 12 C 0.006328 0.058949 0.455192 -0.017278 -0.017278 -0.002948 13 O 8.051238 0.240625 -0.091579 0.007315 0.007315 -0.000004 14 H 0.240625 0.436288 0.025595 -0.000654 -0.000654 0.000000 15 O -0.091579 0.025595 8.059743 -0.003377 -0.003377 -0.000038 16 H 0.007315 -0.000654 -0.003377 0.561539 -0.054216 0.000121 17 H 0.007315 -0.000654 -0.003377 -0.054216 0.561539 0.000121 18 H -0.000004 0.000000 -0.000038 0.000121 0.000121 0.561414 19 H 0.000000 -0.000000 0.000001 -0.000001 -0.000001 -0.006878 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000011 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000011 19 20 21 22 1 C 0.003977 0.455528 0.398294 0.398294 2 C -0.041520 -0.113532 -0.004375 -0.004375 3 C 0.379965 0.018479 -0.041728 -0.041728 4 C -0.033922 0.003140 -0.004095 -0.004095 5 C -0.002255 0.000653 -0.001123 -0.001123 6 C 0.001892 0.002571 0.002883 0.002883 7 C 0.022050 0.000791 0.009687 0.009687 8 H -0.000484 0.005391 0.000086 0.000086 9 H 0.000113 -0.000071 0.000018 0.000018 10 O -0.000623 -0.000005 -0.000005 -0.000005 11 C 0.000090 -0.000222 -0.000016 -0.000016 12 C 0.000088 -0.000011 0.000000 0.000000 13 O 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 -0.000000 15 O 0.000001 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006878 0.000020 -0.000011 -0.000011 19 H 0.592189 -0.000103 0.001587 0.001587 20 H -0.000103 0.564531 -0.025709 -0.025709 21 H 0.001587 -0.025709 0.571549 -0.040236 22 H 0.001587 -0.025709 -0.040236 0.571549 Mulliken charges: 1 1 C -0.417892 2 C 0.500329 3 C -0.209425 4 C 0.057763 5 C 0.298696 6 C -0.354792 7 C -0.343913 8 H 0.076601 9 H 0.086317 10 O -0.400712 11 C -0.280381 12 C 0.696258 13 O -0.424132 14 H 0.307137 15 O -0.443604 16 H 0.145635 17 H 0.145635 18 H 0.097582 19 H 0.082250 20 H 0.114258 21 H 0.133196 22 H 0.133196 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037243 2 C 0.500329 3 C -0.127175 4 C 0.155345 5 C 0.298696 6 C -0.268475 7 C -0.267312 10 O -0.400712 11 C 0.010889 12 C 0.696258 13 O -0.116995 15 O -0.443604 Electronic spatial extent (au): = 3098.9915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1632 Y= -1.1503 Z= -0.0000 Tot= 2.4500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0670 YY= -56.4191 ZZ= -72.7192 XY= -3.8904 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3318 YY= 11.3160 ZZ= -4.9841 XY= -3.8904 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2657 YYY= -52.0110 ZZZ= -0.0000 XYY= 38.7764 XXY= -12.0758 XXZ= 0.0000 XZZ= 12.7457 YZZ= -15.8704 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1668.3057 YYYY= -2091.3437 ZZZZ= -92.0791 XXXY= 725.0370 XXXZ= -0.0000 YYYX= 524.9860 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -533.3050 XXZZ= -290.6934 YYZZ= -415.2440 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 247.1021 N-N= 6.531928995836D+02 E-N=-2.649308140444D+03 KE= 5.726036973580D+02 Symmetry A' KE= 5.490062677294D+02 Symmetry A" KE= 2.359742962853D+01 B after Tr= 0.009104 0.000000 0.002307 Rot= 0.999999 -0.000000 0.001071 0.000000 Ang= 0.12 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 O,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 O,12,B14,11,A13,10,D12,0 H,11,B15,12,A14,13,D13,0 H,11,B16,12,A15,13,D14,0 H,4,B17,3,A16,2,D15,0 H,3,B18,2,A17,7,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50817858 B2=1.40119809 B3=1.38303845 B4=1.39684607 B5=1.3908436 B6=1.39675706 B7=1.08463397 B8=1.0812668 B9=1.3714357 B10=1.4019339 B11=1.51515985 B12=1.35642155 B13=0.96990617 B14=1.19701761 B15=1.09693483 B16=1.09693483 B17=1.08281434 B18=1.08497423 B19=1.09107153 B20=1.09366648 B21=1.09366648 A1=120.84427063 A2=121.58844332 A3=119.99752058 A4=119.57617393 A5=119.45074977 A6=118.57877801 A7=121.46445088 A8=115.46041993 A9=118.04771567 A10=108.9426185 A11=109.23659688 A12=107.05339514 A13=127.09237099 A14=108.13226224 A15=108.13226224 A16=121.34028821 A17=119.47712718 A18=111.27710918 A19=111.39244262 A20=111.39244262 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=58.08586598 D14=-58.08586598 D15=180. D16=180. D17=180. D18=-59.79656487 D19=59.79656487 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O3\ESSELMAN\16-May -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2\\0,1\C,0.004100358,0.,0.0040972469\C,-0.001532453 4,0.,1.5122653085\C,1.1987942694,0.,2.2351566148\C,1.2115919102,0.,3.6 181358566\C,0.0083715203,0.,4.3276706509\C,-1.1973931735,0.,3.63443373 35\C,-1.1865359435,0.,2.2377188676\H,-2.1349564443,0.,1.7114780419\H,- 2.1463706395,0.,4.1526804594\O,0.1295042742,0.,5.6937463239\C,-1.04472 15476,0.,6.4596525651\C,-0.6737497909,0.,7.928696238\O,-1.8060384366,0 .,8.6755575755\H,-1.5329151341,0.,9.6062141357\O,0.4287627745,0.,8.394 8691801\H,-1.6626263982,0.8848845955,6.2635942229\H,-1.6626263982,-0.8 848845955,6.2635942229\H,2.1415881883,0.,4.1727472716\H,2.1434375839,0 .,1.7014731047\H,-1.0111138655,0.,-0.3956241245\H,0.5178732959,0.88007 51518,-0.3929058547\H,0.5178732959,-0.8800751518,-0.3929058547\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-574.8374196\RMSD=8.900e-09\RMSF=3.30 3e-05\Dipole=-0.9222486,0.,-0.2803472\Quadrupole=-1.0601803,-3.7055788 ,4.7657591,0.,-6.5512548,0.\PG=CS [SG(C9H6O3),X(H4)]\\@ The archive entry for this job was punched. DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 45 minutes 45.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 54.5 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:51:23 2026. 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-1704971/385121/Gau-42859.chk" ------------------------------------------------ C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.004100358,0.,0.0040972469 C,0,-0.0015324534,0.,1.5122653085 C,0,1.1987942694,0.,2.2351566148 C,0,1.2115919102,0.,3.6181358566 C,0,0.0083715203,0.,4.3276706509 C,0,-1.1973931735,0.,3.6344337335 C,0,-1.1865359435,0.,2.2377188676 H,0,-2.1349564443,0.,1.7114780419 H,0,-2.1463706395,0.,4.1526804594 O,0,0.1295042742,0.,5.6937463239 C,0,-1.0447215476,0.,6.4596525651 C,0,-0.6737497909,0.,7.928696238 O,0,-1.8060384366,0.,8.6755575755 H,0,-1.5329151341,0.,9.6062141357 O,0,0.4287627745,0.,8.3948691801 H,0,-1.6626263982,0.8848845955,6.2635942229 H,0,-1.6626263982,-0.8848845955,6.2635942229 H,0,2.1415881883,0.,4.1727472716 H,0,2.1434375839,0.,1.7014731047 H,0,-1.0111138655,0.,-0.3956241245 H,0,0.5178732959,0.8800751518,-0.3929058547 H,0,0.5178732959,-0.8800751518,-0.3929058547 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4012 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.383 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3908 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3714 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3968 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4019 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5152 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0969 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0969 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3564 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.197 calculate D2E/DX2 analytically ! ! R22 R(13,14) 0.9699 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.2771 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.3924 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.3924 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.7053 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.7053 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.1629 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8443 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.6888 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.467 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5884 calculate D2E/DX2 analytically ! ! A11 A(2,3,19) 119.4771 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 118.9344 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9975 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 121.3403 calculate D2E/DX2 analytically ! ! A15 A(5,4,18) 118.6622 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5762 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 115.4604 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 124.9634 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.4507 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.4645 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.0848 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.9201 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5011 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.5788 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.0477 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 108.9426 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 111.9725 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 111.9725 calculate D2E/DX2 analytically ! ! A29 A(12,11,16) 108.1323 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 108.1323 calculate D2E/DX2 analytically ! ! A31 A(16,11,17) 107.5473 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 109.2366 calculate D2E/DX2 analytically ! ! A33 A(11,12,15) 127.0924 calculate D2E/DX2 analytically ! ! A34 A(13,12,15) 123.671 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 107.0534 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.7966 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 120.2034 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 59.7966 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -120.2034 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,19) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,19) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,18) 180.0 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,18) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(18,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(18,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,16) -60.4439 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,17) 60.4439 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,13) 58.0859 calculate D2E/DX2 analytically ! ! D39 D(16,11,12,15) -121.9141 calculate D2E/DX2 analytically ! ! D40 D(17,11,12,13) -58.0859 calculate D2E/DX2 analytically ! ! D41 D(17,11,12,15) 121.9141 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D43 D(15,12,13,14) 0.0 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 0.004100 -0.000000 0.004097 2 6 0 -0.001532 -0.000000 1.512265 3 6 0 1.198794 0.000000 2.235157 4 6 0 1.211592 0.000000 3.618136 5 6 0 0.008372 0.000000 4.327671 6 6 0 -1.197393 -0.000000 3.634434 7 6 0 -1.186536 -0.000000 2.237719 8 1 0 -2.134956 -0.000000 1.711478 9 1 0 -2.146371 -0.000000 4.152680 10 8 0 0.129504 0.000000 5.693746 11 6 0 -1.044722 -0.000000 6.459653 12 6 0 -0.673750 -0.000000 7.928696 13 8 0 -1.806038 -0.000000 8.675558 14 1 0 -1.532915 -0.000000 9.606214 15 8 0 0.428763 0.000000 8.394869 16 1 0 -1.662626 0.884885 6.263594 17 1 0 -1.662626 -0.884885 6.263594 18 1 0 2.141588 0.000000 4.172747 19 1 0 2.143438 0.000000 1.701473 20 1 0 -1.011114 -0.000000 -0.395624 21 1 0 0.517873 0.880075 -0.392906 22 1 0 0.517873 -0.880075 -0.392906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508179 0.000000 3 C 2.530794 1.401198 0.000000 4 C 3.810421 2.430301 1.383038 0.000000 5 C 4.323576 2.815423 2.407430 1.396846 0.000000 6 C 3.823994 2.435915 2.774832 2.409040 1.390844 7 C 2.531142 1.389430 2.385332 2.767050 2.407426 8 H 2.736917 2.142705 3.374631 3.851588 3.382058 9 H 4.672822 3.401782 3.855778 3.400243 2.161836 10 O 5.691031 4.183534 3.620114 2.340742 1.371436 11 C 6.540200 5.056173 4.783276 3.628384 2.377888 12 C 7.953537 6.451547 5.993564 4.704832 3.665061 13 O 8.858376 7.387083 7.106883 5.889279 4.711285 14 H 9.724354 8.237545 7.860962 6.587063 5.498962 15 O 8.401511 6.896042 6.207657 4.840455 4.088867 16 H 6.537760 5.110517 5.019866 4.005322 2.706114 17 H 6.537760 5.110517 5.019866 4.005322 2.706114 18 H 4.684709 3.416304 2.154790 1.082814 2.138835 19 H 2.730906 2.153299 1.084974 2.131181 3.384586 20 H 1.091072 2.158540 3.435797 4.588103 4.832066 21 H 1.093666 2.161942 2.853927 4.164641 4.828868 22 H 1.093666 2.161942 2.853927 4.164641 4.828868 6 7 8 9 10 6 C 0.000000 7 C 1.396757 0.000000 8 H 2.139342 1.084634 0.000000 9 H 1.081267 2.142046 2.441229 0.000000 10 O 2.449781 3.698119 4.581074 2.748543 0.000000 11 C 2.829341 4.224315 4.871732 2.556511 1.401934 12 C 4.326071 5.714033 6.386621 4.053012 2.374914 13 O 5.077734 6.467577 6.971843 4.535664 3.554930 14 H 5.981199 7.376632 7.917658 5.487928 4.251005 15 O 5.030520 6.365508 7.158238 4.962608 2.717650 16 H 2.812818 4.149380 4.661317 2.339441 2.078336 17 H 2.812818 4.149380 4.661317 2.339441 2.078336 18 H 3.382097 3.849772 4.934236 4.288006 2.522285 19 H 3.859726 3.372875 4.278406 4.940736 4.471484 20 H 4.034361 2.639179 2.388075 4.687844 6.195276 21 H 4.464990 3.255723 3.498638 5.341824 6.162199 22 H 4.464990 3.255723 3.498638 5.341824 6.162199 11 12 13 14 15 11 C 0.000000 12 C 1.515160 0.000000 13 O 2.343040 1.356422 0.000000 14 H 3.184208 1.884736 0.969906 0.000000 15 O 2.432328 1.197018 2.252359 2.305545 0.000000 16 H 1.096935 2.129193 2.573161 3.460196 3.114364 17 H 1.096935 2.129193 2.573161 3.460196 3.114364 18 H 3.922054 4.693962 5.988243 6.559309 4.556324 19 H 5.727533 6.834826 8.014750 8.717827 6.909534 20 H 6.855359 8.331154 9.105945 10.015440 8.907638 21 H 7.083346 8.452429 9.402772 10.245129 8.832183 22 H 7.083346 8.452429 9.402772 10.245129 8.832183 16 17 18 19 20 16 H 0.000000 17 H 1.769769 0.000000 18 H 4.430204 4.430204 0.000000 19 H 6.006837 6.006837 2.471275 0.000000 20 H 6.749272 6.749272 5.550635 3.788009 0.000000 21 H 7.004541 7.223479 4.925055 2.793459 1.764183 22 H 7.223479 7.004541 4.925055 2.793459 1.764183 21 22 21 H 0.000000 22 H 1.760150 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.055455 3.471623 -0.000000 2 6 0 -1.994682 2.399539 -0.000000 3 6 0 -0.634234 2.735004 -0.000000 4 6 0 0.351209 1.764593 -0.000000 5 6 0 -0.000000 0.412620 -0.000000 6 6 0 -1.343364 0.052314 -0.000000 7 6 0 -2.321751 1.049154 -0.000000 8 1 0 -3.364961 0.752263 -0.000000 9 1 0 -1.649563 -0.984691 -0.000000 10 8 0 1.050233 -0.469336 0.000000 11 6 0 0.759357 -1.840762 0.000000 12 6 0 2.059225 -2.619255 0.000000 13 8 0 1.784604 -3.947586 0.000000 14 1 0 2.635074 -4.413866 0.000000 15 8 0 3.169158 -2.171035 0.000000 16 1 0 0.183331 -2.138149 0.884885 17 1 0 0.183331 -2.138149 -0.884885 18 1 0 1.401400 2.028384 -0.000000 19 1 0 -0.342003 3.779882 -0.000000 20 1 0 -4.056647 3.037973 -0.000000 21 1 0 -2.971877 4.115509 0.880075 22 1 0 -2.971877 4.115509 -0.880075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5305456 0.3719112 0.3378798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.1928995836 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 384 RedAO= T EigKep= 1.83D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 9.73D-07 NBFU= 269 114 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385121/Gau-42859.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -574.837419593 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 383 NBasis= 384 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 383 NOA= 44 NOB= 44 NVA= 339 NVB= 339 **** Warning!!: The largest alpha MO coefficient is 0.14370932D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4136557702. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 2.37D-14 1.59D-09 XBig12= 1.45D+02 5.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.37D-14 1.59D-09 XBig12= 4.58D+01 1.14D+00. 63 vectors produced by pass 2 Test12= 2.37D-14 1.59D-09 XBig12= 5.93D-01 9.63D-02. 63 vectors produced by pass 3 Test12= 2.37D-14 1.59D-09 XBig12= 3.18D-03 6.49D-03. 63 vectors produced by pass 4 Test12= 2.37D-14 1.59D-09 XBig12= 9.81D-06 3.26D-04. 58 vectors produced by pass 5 Test12= 2.37D-14 1.59D-09 XBig12= 1.61D-08 1.26D-05. 24 vectors produced by pass 6 Test12= 2.37D-14 1.59D-09 XBig12= 1.91D-11 4.29D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.59D-09 XBig12= 2.72D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 400 with 63 vectors. Isotropic polarizability for W= 0.000000 119.23 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18911 -19.16680 -19.13216 -10.32310 -10.25665 Alpha occ. eigenvalues -- -10.23913 -10.18065 -10.17866 -10.17721 -10.17605 Alpha occ. eigenvalues -- -10.17356 -10.16911 -1.13083 -1.08530 -1.04184 Alpha occ. eigenvalues -- -0.86593 -0.79565 -0.76085 -0.75209 -0.68715 Alpha occ. eigenvalues -- -0.64369 -0.61465 -0.58623 -0.55480 -0.51890 Alpha occ. eigenvalues -- -0.51605 -0.50262 -0.47945 -0.47217 -0.44800 Alpha occ. eigenvalues -- -0.44528 -0.42931 -0.42500 -0.42461 -0.39688 Alpha occ. eigenvalues -- -0.38353 -0.37275 -0.36397 -0.34621 -0.34130 Alpha occ. eigenvalues -- -0.32646 -0.30138 -0.26239 -0.22836 Alpha virt. eigenvalues -- -0.02409 -0.01234 -0.00953 -0.00514 0.00391 Alpha virt. eigenvalues -- 0.01461 0.02317 0.03004 0.03873 0.04101 Alpha virt. eigenvalues -- 0.05294 0.05650 0.06392 0.06758 0.07394 Alpha virt. eigenvalues -- 0.08285 0.08698 0.08699 0.10801 0.10802 Alpha virt. eigenvalues -- 0.11403 0.12267 0.12274 0.12878 0.13651 Alpha virt. eigenvalues -- 0.14169 0.14299 0.14772 0.15684 0.16208 Alpha virt. eigenvalues -- 0.16474 0.17306 0.18153 0.18401 0.19014 Alpha virt. eigenvalues -- 0.19178 0.20239 0.20559 0.20937 0.21195 Alpha virt. eigenvalues -- 0.21236 0.21610 0.22199 0.22598 0.22819 Alpha virt. eigenvalues -- 0.23322 0.23698 0.24852 0.25045 0.26288 Alpha virt. eigenvalues -- 0.27118 0.27252 0.27636 0.28535 0.28868 Alpha virt. eigenvalues -- 0.29982 0.30163 0.30660 0.31094 0.32485 Alpha virt. eigenvalues -- 0.32624 0.33995 0.34487 0.35712 0.36416 Alpha virt. eigenvalues -- 0.37478 0.38780 0.40130 0.41017 0.41682 Alpha virt. eigenvalues -- 0.44974 0.46100 0.46378 0.47996 0.49006 Alpha virt. eigenvalues -- 0.49809 0.50282 0.51090 0.51757 0.52557 Alpha virt. eigenvalues -- 0.53114 0.54007 0.54017 0.54549 0.55085 Alpha virt. eigenvalues -- 0.56875 0.57841 0.58039 0.59595 0.60273 Alpha virt. eigenvalues -- 0.61102 0.62081 0.62207 0.63673 0.63731 Alpha virt. eigenvalues -- 0.65341 0.66740 0.66768 0.67753 0.68116 Alpha virt. eigenvalues -- 0.68412 0.69521 0.69920 0.71231 0.72364 Alpha virt. eigenvalues -- 0.73946 0.74340 0.76195 0.76812 0.78444 Alpha virt. eigenvalues -- 0.78757 0.79701 0.80552 0.81946 0.83260 Alpha virt. eigenvalues -- 0.85150 0.85219 0.85659 0.87167 0.88582 Alpha virt. eigenvalues -- 0.88775 0.89971 0.93680 0.94818 0.95825 Alpha virt. eigenvalues -- 0.97055 0.98496 0.99432 1.00437 1.02165 Alpha virt. eigenvalues -- 1.02693 1.04969 1.06011 1.06916 1.08263 Alpha virt. eigenvalues -- 1.10845 1.10883 1.12600 1.13530 1.14699 Alpha virt. eigenvalues -- 1.16120 1.17874 1.18514 1.20741 1.22558 Alpha virt. eigenvalues -- 1.22691 1.23353 1.23482 1.27283 1.27562 Alpha virt. eigenvalues -- 1.28665 1.28912 1.31640 1.31706 1.34228 Alpha virt. eigenvalues -- 1.34593 1.34620 1.37721 1.38892 1.40799 Alpha virt. eigenvalues -- 1.42125 1.43379 1.46428 1.49752 1.50545 Alpha virt. eigenvalues -- 1.51348 1.52736 1.53981 1.55664 1.58302 Alpha virt. eigenvalues -- 1.60743 1.60936 1.63685 1.64479 1.67814 Alpha virt. eigenvalues -- 1.68766 1.70315 1.74620 1.75711 1.76106 Alpha virt. eigenvalues -- 1.78190 1.78867 1.79162 1.80354 1.84822 Alpha virt. eigenvalues -- 1.86624 1.89503 1.93648 1.93860 1.95827 Alpha virt. eigenvalues -- 2.00114 2.00335 2.03082 2.04021 2.10457 Alpha virt. eigenvalues -- 2.14639 2.17353 2.17515 2.20039 2.22022 Alpha virt. eigenvalues -- 2.25978 2.26351 2.28584 2.32821 2.35017 Alpha virt. eigenvalues -- 2.36193 2.36409 2.38729 2.42467 2.44543 Alpha virt. eigenvalues -- 2.44580 2.48454 2.51047 2.52519 2.61364 Alpha virt. eigenvalues -- 2.62530 2.63834 2.65066 2.65318 2.67049 Alpha virt. eigenvalues -- 2.70842 2.73947 2.74412 2.74691 2.76582 Alpha virt. eigenvalues -- 2.77510 2.79880 2.81727 2.85766 2.86060 Alpha virt. eigenvalues -- 2.87994 2.89876 2.91570 2.91949 2.96151 Alpha virt. eigenvalues -- 2.98542 3.05139 3.06729 3.09429 3.11191 Alpha virt. eigenvalues -- 3.12435 3.13002 3.15424 3.18584 3.20547 Alpha virt. eigenvalues -- 3.22259 3.24596 3.29544 3.31899 3.32394 Alpha virt. eigenvalues -- 3.32676 3.33861 3.34277 3.35996 3.36812 Alpha virt. eigenvalues -- 3.38357 3.38567 3.42405 3.44421 3.45239 Alpha virt. eigenvalues -- 3.45894 3.47267 3.48266 3.52162 3.52695 Alpha virt. eigenvalues -- 3.54406 3.55622 3.58826 3.59412 3.60776 Alpha virt. eigenvalues -- 3.61737 3.62469 3.63655 3.65491 3.68258 Alpha virt. eigenvalues -- 3.71200 3.72130 3.73543 3.78976 3.79309 Alpha virt. eigenvalues -- 3.82034 3.83757 3.84953 3.89875 3.92721 Alpha virt. eigenvalues -- 3.95544 3.97539 4.01835 4.06004 4.09241 Alpha virt. eigenvalues -- 4.10181 4.14803 4.16097 4.19591 4.21442 Alpha virt. eigenvalues -- 4.32714 4.35303 4.49291 4.55442 4.68098 Alpha virt. eigenvalues -- 4.82524 4.87999 4.94313 5.02313 5.06132 Alpha virt. eigenvalues -- 5.19960 5.28500 5.43453 5.52245 5.75280 Alpha virt. eigenvalues -- 6.02149 6.09976 6.74288 6.78918 6.85682 Alpha virt. eigenvalues -- 6.93840 6.97506 6.97881 7.02416 7.09550 Alpha virt. eigenvalues -- 7.11486 7.13534 7.20780 7.28611 7.33037 Alpha virt. eigenvalues -- 7.47272 7.55242 23.68655 23.94397 23.97755 Alpha virt. eigenvalues -- 24.02337 24.03532 24.09930 24.13848 24.18259 Alpha virt. eigenvalues -- 24.22791 49.91436 49.99370 50.05950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.594323 -0.185450 -0.129547 0.108904 -0.135896 0.028757 2 C -0.185450 5.652381 0.142959 0.559571 -0.700576 -0.311442 3 C -0.129547 0.142959 6.531180 -0.620652 0.120367 -0.119405 4 C 0.108904 0.559571 -0.620652 10.980083 -0.207746 -3.099093 5 C -0.135896 -0.700576 0.120367 -0.207746 7.935790 -0.240532 6 C 0.028757 -0.311442 -0.119405 -3.099093 -0.240532 7.907619 7 C -0.101468 0.701123 -0.128456 -0.923927 -0.779096 1.321879 8 H -0.001859 -0.075556 0.025414 -0.017196 0.016779 -0.000543 9 H 0.005962 0.025469 -0.009632 0.016298 -0.097768 0.426874 10 O 0.003736 -0.006872 -0.031737 -0.782381 0.352396 0.324748 11 C -0.024599 -0.125439 0.164752 -0.427819 -0.184230 0.082321 12 C -0.003729 -0.032072 0.057171 0.036411 -0.166094 -0.168697 13 O -0.000045 -0.000424 -0.000150 0.000251 0.003669 0.015112 14 H 0.000001 0.000001 0.000115 0.000000 -0.002047 -0.001156 15 O -0.000027 -0.000855 -0.000416 -0.025143 -0.007034 0.020927 16 H -0.000338 -0.001652 -0.000175 -0.028392 -0.077678 0.062722 17 H -0.000338 -0.001652 -0.000175 -0.028392 -0.077678 0.062722 18 H 0.003411 0.023960 -0.107176 0.440432 -0.047472 0.031751 19 H 0.003977 -0.041520 0.379965 -0.033922 -0.002255 0.001892 20 H 0.455528 -0.113531 0.018479 0.003140 0.000653 0.002571 21 H 0.398294 -0.004376 -0.041728 -0.004095 -0.001123 0.002883 22 H 0.398294 -0.004376 -0.041728 -0.004095 -0.001123 0.002883 7 8 9 10 11 12 1 C -0.101468 -0.001859 0.005962 0.003736 -0.024599 -0.003729 2 C 0.701123 -0.075556 0.025469 -0.006872 -0.125439 -0.032072 3 C -0.128456 0.025414 -0.009632 -0.031737 0.164752 0.057171 4 C -0.923927 -0.017196 0.016298 -0.782381 -0.427819 0.036411 5 C -0.779096 0.016779 -0.097768 0.352396 -0.184230 -0.166094 6 C 1.321879 -0.000543 0.426874 0.324748 0.082321 -0.168697 7 C 5.693167 0.380236 -0.014215 0.031387 0.063991 0.023233 8 H 0.380236 0.596993 -0.006666 -0.000336 0.001049 -0.000200 9 H -0.014215 -0.006666 0.590381 -0.009188 -0.007075 -0.004143 10 O 0.031387 -0.000336 -0.009188 8.442254 0.324016 -0.215642 11 C 0.063991 0.001049 -0.007075 0.324016 5.481353 -0.020311 12 C 0.023233 -0.000200 -0.004143 -0.215642 -0.020311 5.314773 13 O -0.000581 0.000001 -0.000001 0.000039 0.185023 0.006328 14 H 0.000050 -0.000000 -0.000004 -0.000408 -0.063840 0.058949 15 O 0.002431 0.000001 0.000063 0.025987 -0.014490 0.455192 16 H 0.014276 0.000051 -0.001178 -0.030184 0.423464 -0.017278 17 H 0.014276 0.000051 -0.001178 -0.030184 0.423464 -0.017278 18 H 0.003390 0.000102 -0.000398 0.003717 -0.001084 -0.002948 19 H 0.022050 -0.000484 0.000113 -0.000623 0.000090 0.000088 20 H 0.000791 0.005391 -0.000071 -0.000005 -0.000222 -0.000011 21 H 0.009687 0.000086 0.000018 -0.000005 -0.000016 0.000000 22 H 0.009687 0.000086 0.000018 -0.000005 -0.000016 0.000000 13 14 15 16 17 18 1 C -0.000045 0.000001 -0.000027 -0.000338 -0.000338 0.003411 2 C -0.000424 0.000001 -0.000855 -0.001652 -0.001652 0.023960 3 C -0.000150 0.000115 -0.000416 -0.000175 -0.000175 -0.107176 4 C 0.000251 0.000000 -0.025143 -0.028392 -0.028392 0.440432 5 C 0.003669 -0.002047 -0.007034 -0.077678 -0.077678 -0.047472 6 C 0.015112 -0.001156 0.020927 0.062722 0.062722 0.031751 7 C -0.000581 0.000050 0.002431 0.014276 0.014276 0.003390 8 H 0.000001 -0.000000 0.000001 0.000051 0.000051 0.000102 9 H -0.000001 -0.000004 0.000063 -0.001178 -0.001178 -0.000398 10 O 0.000039 -0.000408 0.025987 -0.030184 -0.030184 0.003717 11 C 0.185023 -0.063840 -0.014490 0.423464 0.423464 -0.001084 12 C 0.006328 0.058949 0.455192 -0.017278 -0.017278 -0.002948 13 O 8.051238 0.240625 -0.091579 0.007315 0.007315 -0.000004 14 H 0.240625 0.436288 0.025595 -0.000654 -0.000654 0.000000 15 O -0.091579 0.025595 8.059743 -0.003377 -0.003377 -0.000038 16 H 0.007315 -0.000654 -0.003377 0.561539 -0.054216 0.000121 17 H 0.007315 -0.000654 -0.003377 -0.054216 0.561539 0.000121 18 H -0.000004 0.000000 -0.000038 0.000121 0.000121 0.561414 19 H 0.000000 -0.000000 0.000001 -0.000001 -0.000001 -0.006878 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000011 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000011 19 20 21 22 1 C 0.003977 0.455528 0.398294 0.398294 2 C -0.041520 -0.113531 -0.004376 -0.004376 3 C 0.379965 0.018479 -0.041728 -0.041728 4 C -0.033922 0.003140 -0.004095 -0.004095 5 C -0.002255 0.000653 -0.001123 -0.001123 6 C 0.001892 0.002571 0.002883 0.002883 7 C 0.022050 0.000791 0.009687 0.009687 8 H -0.000484 0.005391 0.000086 0.000086 9 H 0.000113 -0.000071 0.000018 0.000018 10 O -0.000623 -0.000005 -0.000005 -0.000005 11 C 0.000090 -0.000222 -0.000016 -0.000016 12 C 0.000088 -0.000011 0.000000 0.000000 13 O 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 -0.000000 15 O 0.000001 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006878 0.000020 -0.000011 -0.000011 19 H 0.592189 -0.000103 0.001587 0.001587 20 H -0.000103 0.564531 -0.025709 -0.025709 21 H 0.001587 -0.025709 0.571549 -0.040236 22 H 0.001587 -0.025709 -0.040236 0.571549 Mulliken charges: 1 1 C -0.417891 2 C 0.500329 3 C -0.209425 4 C 0.057763 5 C 0.298696 6 C -0.354793 7 C -0.343913 8 H 0.076601 9 H 0.086317 10 O -0.400712 11 C -0.280380 12 C 0.696258 13 O -0.424132 14 H 0.307137 15 O -0.443604 16 H 0.145634 17 H 0.145634 18 H 0.097582 19 H 0.082250 20 H 0.114258 21 H 0.133195 22 H 0.133195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037243 2 C 0.500329 3 C -0.127175 4 C 0.155345 5 C 0.298696 6 C -0.268475 7 C -0.267312 10 O -0.400712 11 C 0.010889 12 C 0.696258 13 O -0.116995 15 O -0.443604 APT charges: 1 1 C 0.093270 2 C -0.018030 3 C 0.017742 4 C -0.142662 5 C 0.637786 6 C -0.167185 7 C 0.006193 8 H 0.023464 9 H 0.047669 10 O -0.911951 11 C 0.430435 12 C 1.220584 13 O -0.767344 14 H 0.297082 15 O -0.746107 16 H -0.017099 17 H -0.017099 18 H 0.057951 19 H 0.026114 20 H -0.013068 21 H -0.028873 22 H -0.028873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022456 2 C -0.018030 3 C 0.043856 4 C -0.084711 5 C 0.637786 6 C -0.119516 7 C 0.029657 10 O -0.911951 11 C 0.396238 12 C 1.220584 13 O -0.470261 15 O -0.746107 Electronic spatial extent (au): = 3098.9915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1632 Y= -1.1503 Z= 0.0000 Tot= 2.4500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0669 YY= -56.4191 ZZ= -72.7192 XY= -3.8904 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3318 YY= 11.3160 ZZ= -4.9841 XY= -3.8904 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2658 YYY= -52.0109 ZZZ= -0.0000 XYY= 38.7764 XXY= -12.0757 XXZ= 0.0000 XZZ= 12.7457 YZZ= -15.8704 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1668.3055 YYYY= -2091.3438 ZZZZ= -92.0791 XXXY= 725.0369 XXXZ= -0.0000 YYYX= 524.9861 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -533.3049 XXZZ= -290.6934 YYZZ= -415.2440 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 247.1021 N-N= 6.531928995836D+02 E-N=-2.649308142241D+03 KE= 5.726036963448D+02 Symmetry A' KE= 5.490062670364D+02 Symmetry A" KE= 2.359742930838D+01 Exact polarizability: 135.356 -23.204 149.774 -0.000 -0.000 72.567 Approx polarizability: 207.756 -4.802 209.492 -0.000 -0.000 113.494 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0007 -0.0006 0.7744 3.0784 8.9209 Low frequencies --- 34.9849 36.9418 42.2254 Diagonal vibrational polarizability: 11.6068749 23.0364186 49.2545469 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 -- 34.9733 36.8600 42.1764 Red. masses -- 1.9979 7.3046 1.5767 Frc consts -- 0.0014 0.0058 0.0017 IR Inten -- 0.9159 0.2400 0.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.00 -0.00 0.17 0.00 0.00 0.04 2 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.04 3 6 0.00 -0.00 0.03 0.00 0.00 -0.12 0.00 -0.00 0.08 4 6 -0.00 -0.00 -0.02 0.00 0.00 -0.22 -0.00 -0.00 0.04 5 6 -0.00 -0.00 -0.08 0.00 0.00 -0.13 -0.00 -0.00 -0.05 6 6 -0.00 -0.00 -0.10 0.00 0.00 0.03 -0.00 -0.00 -0.09 7 6 -0.00 0.00 -0.05 0.00 0.00 0.13 -0.00 0.00 -0.04 8 1 -0.00 0.00 -0.07 0.00 0.00 0.26 -0.00 0.00 -0.07 9 1 -0.00 -0.00 -0.16 0.00 0.00 0.08 -0.00 0.00 -0.15 10 8 -0.00 -0.00 -0.12 0.00 0.00 -0.21 -0.00 -0.00 -0.08 11 6 -0.00 -0.00 -0.05 0.00 0.00 -0.10 -0.00 -0.00 -0.05 12 6 0.00 0.00 0.03 0.00 -0.00 0.09 0.00 0.00 0.01 13 8 0.00 -0.00 0.15 -0.00 -0.00 -0.20 0.00 -0.00 0.11 14 1 0.00 0.00 0.19 -0.00 -0.00 0.00 0.00 0.00 0.14 15 8 -0.00 0.00 -0.01 0.00 -0.00 0.47 -0.00 0.00 -0.02 16 1 -0.02 0.05 -0.04 -0.05 0.08 -0.11 -0.03 0.03 -0.06 17 1 0.02 -0.05 -0.04 0.05 -0.08 -0.11 0.03 -0.03 -0.06 18 1 -0.00 -0.00 -0.01 0.00 0.00 -0.35 0.00 -0.00 0.08 19 1 0.00 -0.00 0.08 0.00 0.00 -0.18 0.00 -0.00 0.16 20 1 0.00 0.00 -0.33 -0.00 -0.00 0.42 0.00 0.00 0.57 21 1 -0.26 -0.35 0.42 0.18 0.09 0.09 0.33 0.33 -0.24 22 1 0.26 0.35 0.42 -0.18 -0.09 0.09 -0.33 -0.33 -0.24 4 5 6 A' A" A" Frequencies -- 96.8799 123.7400 151.5974 Red. masses -- 5.6189 2.4685 3.9511 Frc consts -- 0.0311 0.0223 0.0535 IR Inten -- 1.7398 4.3687 0.4667 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.16 -0.00 0.00 0.00 0.07 -0.00 -0.00 0.24 2 6 0.04 0.06 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 3 6 0.07 -0.05 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.16 4 6 -0.02 -0.13 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.13 5 6 -0.13 -0.11 0.00 -0.00 -0.00 -0.06 0.00 0.00 -0.00 6 6 -0.15 -0.01 0.00 -0.00 0.00 -0.11 0.00 0.00 -0.11 7 6 -0.07 0.08 0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.14 8 1 -0.09 0.17 0.00 -0.00 0.00 -0.12 0.00 -0.00 -0.13 9 1 -0.22 0.01 0.00 -0.00 0.00 -0.14 0.00 -0.00 -0.09 10 8 -0.16 -0.14 0.00 -0.00 -0.00 -0.05 0.00 0.00 0.30 11 6 -0.08 -0.15 -0.00 -0.00 -0.00 0.29 0.00 0.00 -0.02 12 6 0.03 0.03 -0.00 -0.00 0.00 0.04 -0.00 -0.00 0.00 13 8 0.28 -0.02 -0.00 0.00 -0.00 -0.10 -0.00 0.00 0.01 14 1 0.37 0.14 -0.00 0.00 0.00 -0.19 -0.00 -0.00 -0.04 15 8 -0.05 0.23 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 16 1 -0.05 -0.20 0.00 0.26 0.18 0.53 -0.14 -0.19 -0.17 17 1 -0.05 -0.20 -0.00 -0.26 -0.18 0.53 0.14 0.19 -0.17 18 1 0.01 -0.23 -0.00 0.00 -0.00 0.03 0.00 0.00 -0.13 19 1 0.16 -0.08 -0.00 0.00 -0.00 0.07 -0.00 0.00 -0.19 20 1 0.11 0.27 -0.00 0.00 -0.00 0.14 -0.00 -0.00 0.50 21 1 0.22 0.16 -0.00 0.06 -0.01 0.06 0.25 -0.05 0.26 22 1 0.22 0.16 0.00 -0.06 0.01 0.06 -0.25 0.05 0.26 7 8 9 A' A' A" Frequencies -- 224.3943 293.4572 331.8651 Red. masses -- 7.2600 4.3075 4.2297 Frc consts -- 0.2154 0.2186 0.2745 IR Inten -- 1.3916 0.0627 4.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 0.00 0.24 0.07 0.00 0.00 0.00 -0.11 2 6 -0.12 0.11 -0.00 -0.01 -0.15 -0.00 -0.00 -0.00 0.29 3 6 -0.11 0.03 -0.00 -0.02 -0.14 -0.00 -0.00 -0.00 0.14 4 6 -0.14 -0.01 0.00 -0.03 -0.10 0.00 -0.00 0.00 -0.22 5 6 -0.14 -0.01 -0.00 -0.06 -0.07 -0.00 0.00 0.00 -0.19 6 6 -0.16 0.05 -0.00 -0.04 -0.14 -0.00 0.00 0.00 -0.18 7 6 -0.15 0.10 -0.00 -0.06 -0.14 0.00 -0.00 -0.00 0.12 8 1 -0.15 0.12 -0.00 -0.07 -0.13 0.00 -0.00 -0.00 0.12 9 1 -0.21 0.06 -0.00 -0.01 -0.15 -0.00 0.00 0.00 -0.26 10 8 -0.04 0.04 -0.00 0.02 0.07 -0.00 0.00 -0.00 0.16 11 6 0.20 -0.02 0.00 0.05 0.11 0.00 -0.00 -0.00 0.04 12 6 0.22 -0.09 0.00 0.01 0.13 0.00 0.00 -0.00 0.02 13 8 0.03 -0.06 -0.00 -0.17 0.18 -0.00 0.00 -0.00 -0.01 14 1 -0.04 -0.18 -0.00 -0.26 0.02 -0.00 0.00 0.00 -0.08 15 8 0.32 -0.31 -0.00 0.04 0.05 0.00 -0.00 0.00 -0.01 16 1 0.23 -0.09 -0.01 0.05 0.10 -0.00 -0.07 -0.07 -0.03 17 1 0.23 -0.09 0.01 0.05 0.10 0.00 0.07 0.07 -0.03 18 1 -0.14 -0.02 0.00 -0.03 -0.13 0.00 -0.00 0.00 -0.35 19 1 -0.05 0.02 0.00 -0.06 -0.13 0.00 -0.00 0.00 0.17 20 1 -0.07 0.36 0.00 0.11 0.37 0.00 0.00 0.00 -0.36 21 1 0.07 0.22 -0.00 0.44 0.05 -0.00 -0.28 0.19 -0.22 22 1 0.07 0.22 0.00 0.44 0.05 0.00 0.28 -0.19 -0.22 10 11 12 A' A" A' Frequencies -- 369.3852 424.5895 510.5020 Red. masses -- 3.5574 2.9779 5.4907 Frc consts -- 0.2860 0.3163 0.8431 IR Inten -- 2.2626 0.1409 13.5303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.17 -0.00 0.00 -0.00 0.00 0.17 -0.19 -0.00 2 6 0.14 0.07 0.00 -0.00 -0.00 -0.02 0.14 -0.09 0.00 3 6 0.17 0.02 0.00 -0.00 -0.00 0.21 0.07 0.08 -0.00 4 6 0.03 -0.11 -0.00 0.00 0.00 -0.20 -0.03 0.05 0.00 5 6 -0.10 -0.07 -0.00 0.00 -0.00 -0.00 -0.18 0.10 0.00 6 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.22 -0.14 -0.06 -0.00 7 6 0.04 0.11 0.00 -0.00 0.00 -0.21 -0.06 -0.02 -0.00 8 1 -0.00 0.25 -0.00 -0.00 -0.00 -0.45 -0.11 0.16 -0.00 9 1 -0.20 0.01 -0.00 0.00 -0.00 0.48 -0.10 -0.07 -0.00 10 8 -0.10 -0.02 0.00 -0.00 0.00 -0.00 -0.06 0.23 -0.00 11 6 0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.20 -0.00 12 6 0.07 0.09 -0.00 0.00 -0.00 -0.01 -0.09 -0.05 0.00 13 8 -0.12 0.14 0.00 0.00 0.00 0.00 0.18 -0.12 -0.00 14 1 -0.21 -0.02 0.00 0.00 0.00 0.04 0.38 0.23 -0.00 15 8 0.11 -0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.15 -0.00 16 1 0.06 -0.07 -0.00 0.03 -0.01 0.00 -0.07 0.27 -0.01 17 1 0.06 -0.07 0.00 -0.03 0.01 0.00 -0.07 0.27 0.01 18 1 0.08 -0.28 -0.00 -0.00 0.00 -0.40 0.02 -0.14 -0.00 19 1 0.28 -0.01 -0.00 0.00 -0.00 0.47 -0.01 0.10 -0.00 20 1 0.06 -0.49 -0.00 -0.00 0.00 0.03 0.19 -0.24 -0.00 21 1 -0.30 -0.14 0.00 0.03 -0.02 0.02 0.14 -0.19 -0.00 22 1 -0.30 -0.14 -0.00 -0.03 0.02 0.02 0.14 -0.19 0.00 13 14 15 A' A" A" Frequencies -- 514.6967 515.5902 520.8045 Red. masses -- 5.6515 1.6803 1.8369 Frc consts -- 0.8821 0.2632 0.2936 IR Inten -- 0.2019 4.3282 53.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 2 6 -0.01 0.13 -0.00 -0.00 0.00 0.12 0.00 -0.00 -0.12 3 6 0.04 -0.06 0.00 0.00 -0.00 -0.05 0.00 0.00 0.05 4 6 -0.12 -0.22 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 5 6 -0.01 -0.20 -0.00 -0.00 -0.00 0.14 -0.00 0.00 -0.17 6 6 -0.08 -0.10 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 7 6 0.04 0.10 0.00 0.00 0.00 -0.05 -0.00 0.00 0.07 8 1 0.02 0.15 0.00 0.00 0.00 -0.26 -0.00 0.00 0.34 9 1 -0.32 -0.04 0.00 -0.00 -0.00 -0.21 -0.00 0.00 0.26 10 8 0.30 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 11 6 0.15 0.14 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 12 6 -0.07 -0.06 0.00 -0.00 -0.00 -0.15 -0.00 -0.00 -0.13 13 8 0.01 -0.10 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 14 1 0.05 -0.02 -0.00 0.00 -0.00 0.72 0.00 0.00 0.65 15 8 -0.14 0.08 -0.00 -0.00 0.00 0.04 -0.00 -0.00 0.03 16 1 0.06 0.30 -0.00 0.23 -0.01 0.14 0.20 -0.05 0.12 17 1 0.06 0.30 0.00 -0.23 0.01 0.14 -0.20 0.05 0.12 18 1 -0.10 -0.30 0.00 -0.00 -0.00 -0.23 0.00 -0.00 0.29 19 1 0.28 -0.13 0.00 0.00 -0.00 -0.27 0.00 0.00 0.31 20 1 -0.08 -0.02 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.03 21 1 -0.22 0.11 0.00 -0.07 0.07 -0.04 0.07 -0.08 0.05 22 1 -0.22 0.11 -0.00 0.07 -0.07 -0.04 -0.07 0.08 0.05 16 17 18 A' A" A' Frequencies -- 632.9234 649.1554 657.4676 Red. masses -- 4.4233 1.7806 6.8488 Frc consts -- 1.0440 0.4421 1.7443 IR Inten -- 37.0520 79.7761 0.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.10 0.00 0.00 -0.00 -0.00 0.02 0.06 -0.00 2 6 0.05 -0.03 0.00 -0.00 -0.00 -0.01 0.06 0.08 -0.00 3 6 -0.02 0.14 0.00 0.00 -0.00 0.00 -0.07 0.33 0.00 4 6 -0.07 0.10 -0.00 0.00 0.00 -0.00 -0.32 0.06 -0.00 5 6 -0.07 0.05 -0.00 -0.00 0.00 0.00 -0.06 -0.09 -0.00 6 6 -0.06 -0.01 0.00 -0.00 0.00 0.01 0.09 -0.33 0.00 7 6 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.37 -0.06 -0.00 8 1 -0.05 0.10 -0.00 -0.00 0.00 -0.02 0.35 -0.00 -0.00 9 1 -0.02 -0.02 0.00 -0.00 0.00 -0.05 -0.04 -0.29 0.00 10 8 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.05 -0.04 -0.00 11 6 0.19 -0.08 -0.00 0.00 -0.00 0.05 -0.08 -0.05 0.00 12 6 0.13 -0.12 -0.00 0.00 -0.00 0.20 -0.02 0.03 0.00 13 8 -0.15 -0.19 0.00 -0.00 -0.00 -0.11 0.02 0.06 -0.00 14 1 -0.37 -0.60 -0.00 -0.00 -0.00 0.82 0.05 0.12 0.00 15 8 -0.03 0.25 0.00 -0.00 0.00 -0.09 0.02 -0.05 -0.00 16 1 0.20 -0.13 -0.01 -0.33 0.06 -0.16 -0.06 -0.07 0.00 17 1 0.20 -0.13 0.01 0.33 -0.06 -0.16 -0.06 -0.07 -0.00 18 1 -0.06 0.07 0.00 0.00 0.00 -0.01 -0.30 -0.02 0.00 19 1 -0.11 0.16 0.00 -0.00 -0.00 0.01 0.04 0.30 0.00 20 1 0.10 -0.08 -0.00 0.00 -0.00 0.01 -0.02 0.15 -0.00 21 1 0.12 -0.10 -0.00 0.01 -0.01 0.00 0.09 0.06 -0.00 22 1 0.12 -0.10 0.00 -0.01 0.01 0.00 0.09 0.06 0.00 19 20 21 A" A' A" Frequencies -- 719.2587 768.2657 811.0174 Red. masses -- 2.9423 4.9916 1.3687 Frc consts -- 0.8968 1.7358 0.5304 IR Inten -- 1.3733 14.3540 22.5670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.20 -0.22 -0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 -0.21 -0.00 0.02 0.00 0.00 0.00 0.02 3 6 -0.00 0.00 0.16 -0.14 0.05 0.00 0.00 0.00 0.02 4 6 -0.00 -0.00 -0.12 -0.21 0.00 0.00 0.00 0.00 0.02 5 6 0.00 -0.00 0.22 0.08 -0.08 0.00 -0.00 0.00 0.09 6 6 -0.00 -0.00 -0.12 -0.05 0.19 -0.00 -0.00 -0.00 -0.13 7 6 0.00 0.00 0.16 -0.08 0.16 -0.00 -0.00 -0.00 -0.08 8 1 0.00 0.00 0.24 -0.09 0.22 0.00 -0.00 -0.00 0.56 9 1 -0.00 -0.00 -0.55 -0.27 0.25 0.00 0.00 -0.00 0.76 10 8 0.00 0.00 -0.01 0.22 -0.13 -0.00 0.00 0.00 -0.02 11 6 -0.00 -0.00 -0.00 -0.02 -0.10 -0.00 0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.01 -0.05 0.03 0.00 -0.00 -0.00 0.02 13 8 -0.00 -0.00 0.00 0.02 0.13 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.02 0.06 0.21 -0.00 -0.00 -0.00 0.01 15 8 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.00 0.00 -0.00 16 1 0.01 0.02 0.01 -0.04 -0.05 0.01 0.01 -0.00 -0.00 17 1 -0.01 -0.02 0.01 -0.04 -0.05 -0.01 -0.01 0.00 -0.00 18 1 -0.00 -0.00 -0.52 -0.26 0.22 -0.00 0.00 -0.00 -0.22 19 1 0.00 0.00 0.24 -0.14 0.05 -0.00 0.00 0.00 -0.09 20 1 0.00 -0.00 0.09 0.21 -0.23 0.00 -0.00 -0.00 -0.05 21 1 0.17 -0.17 0.08 0.22 -0.22 -0.00 -0.05 0.06 -0.03 22 1 -0.17 0.17 0.08 0.22 -0.22 0.00 0.05 -0.06 -0.03 22 23 24 A" A' A' Frequencies -- 837.0862 853.6238 904.2417 Red. masses -- 1.4696 5.8570 3.5534 Frc consts -- 0.6067 2.5145 1.7119 IR Inten -- 33.9618 11.4814 2.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.08 -0.08 -0.00 0.01 -0.01 0.00 2 6 -0.00 0.00 0.04 -0.05 0.05 0.00 -0.02 0.01 -0.00 3 6 -0.00 -0.00 -0.10 -0.14 -0.25 0.00 -0.03 -0.06 -0.00 4 6 -0.00 -0.00 -0.12 -0.18 -0.16 0.00 -0.02 -0.02 0.00 5 6 0.00 -0.00 0.12 0.02 -0.02 -0.00 -0.03 0.01 -0.00 6 6 0.00 0.00 -0.02 0.17 0.19 -0.00 0.06 0.06 0.00 7 6 0.00 0.00 -0.01 0.26 0.13 -0.00 0.08 0.02 -0.00 8 1 0.00 0.00 0.10 0.33 -0.10 0.00 0.11 -0.06 0.00 9 1 0.00 0.00 -0.02 0.01 0.25 0.00 0.13 0.04 -0.00 10 8 -0.00 -0.00 -0.02 -0.18 0.11 -0.00 -0.14 0.00 0.00 11 6 0.00 0.00 -0.00 -0.11 0.14 0.00 0.35 -0.03 0.00 12 6 -0.00 0.00 0.00 0.08 -0.01 0.00 -0.13 0.00 0.00 13 8 0.00 -0.00 -0.00 -0.01 -0.13 -0.00 0.01 0.07 -0.00 14 1 0.00 0.00 0.00 -0.10 -0.28 0.00 0.21 0.43 0.00 15 8 -0.00 -0.00 -0.00 0.08 0.05 -0.00 -0.16 -0.06 -0.00 16 1 0.00 0.00 -0.00 -0.13 0.18 -0.00 0.42 -0.28 -0.03 17 1 -0.00 -0.00 -0.00 -0.13 0.18 0.00 0.42 -0.28 0.03 18 1 -0.00 -0.00 0.68 -0.24 0.01 -0.00 -0.03 0.01 -0.00 19 1 -0.00 -0.00 0.67 0.08 -0.32 -0.00 -0.00 -0.07 0.00 20 1 -0.00 -0.00 -0.07 0.09 -0.10 0.00 0.00 0.00 -0.00 21 1 -0.09 0.09 -0.04 0.10 -0.08 0.00 0.03 -0.02 -0.00 22 1 0.09 -0.09 -0.04 0.10 -0.08 -0.00 0.03 -0.02 0.00 25 26 27 A" A" A' Frequencies -- 932.6317 968.9090 1006.1262 Red. masses -- 1.3286 1.3366 1.4381 Frc consts -- 0.6809 0.7393 0.8577 IR Inten -- 0.1417 0.3583 4.6769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.11 -0.10 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.00 3 6 0.00 0.00 -0.02 0.00 -0.00 -0.12 0.06 0.07 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.11 0.02 -0.03 -0.00 5 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 6 6 -0.00 -0.00 0.10 -0.00 -0.00 -0.02 0.01 0.06 -0.00 7 6 -0.00 0.00 -0.13 0.00 0.00 0.05 0.02 0.03 0.00 8 1 -0.00 0.00 0.75 0.00 0.00 -0.25 0.03 -0.00 -0.00 9 1 -0.00 -0.00 -0.54 -0.00 0.00 0.12 -0.06 0.08 -0.00 10 8 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 17 1 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 18 1 0.00 0.00 -0.23 0.00 0.00 -0.62 0.07 -0.21 0.00 19 1 0.00 0.00 0.15 -0.00 -0.00 0.71 0.13 0.05 -0.00 20 1 -0.00 0.00 -0.08 -0.00 0.00 -0.02 -0.39 0.58 -0.00 21 1 -0.08 0.10 -0.04 -0.04 0.04 -0.02 0.43 -0.08 -0.06 22 1 0.08 -0.10 -0.04 0.04 -0.04 -0.02 0.43 -0.08 0.06 28 29 30 A' A" A" Frequencies -- 1033.7332 1037.6340 1065.6835 Red. masses -- 2.5713 2.0477 1.5083 Frc consts -- 1.6189 1.2990 1.0093 IR Inten -- 1.4127 0.2612 2.7009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.15 2 6 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.14 3 6 -0.10 -0.13 0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 4 6 0.16 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 6 6 -0.12 -0.14 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 7 6 0.15 0.12 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 8 1 0.07 0.40 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.19 9 1 -0.51 -0.03 -0.00 -0.00 -0.00 0.07 0.00 -0.00 0.01 10 8 0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.00 0.00 0.00 11 6 0.01 -0.00 -0.00 0.00 0.00 0.22 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.20 -0.00 0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.00 0.00 0.00 16 1 -0.01 0.02 -0.00 -0.59 -0.20 -0.25 -0.00 -0.00 -0.00 17 1 -0.01 0.02 0.00 0.59 0.20 -0.25 0.00 0.00 -0.00 18 1 0.08 0.46 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 19 1 -0.37 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 20 1 -0.09 0.14 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.32 21 1 0.14 -0.04 -0.02 0.01 -0.01 0.00 -0.36 0.49 -0.18 22 1 0.14 -0.04 0.02 -0.01 0.01 0.00 0.36 -0.49 -0.18 31 32 33 A' A' A' Frequencies -- 1101.8653 1139.5298 1147.7942 Red. masses -- 6.0047 1.3647 2.6073 Frc consts -- 4.2954 1.0441 2.0238 IR Inten -- 260.7756 41.5653 217.1121 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.03 -0.03 -0.00 -0.00 0.01 -0.00 2 6 -0.02 0.02 -0.00 0.02 0.03 -0.00 0.01 -0.01 0.00 3 6 -0.01 0.12 0.00 0.05 -0.06 -0.00 -0.03 -0.02 0.00 4 6 0.04 0.02 -0.00 -0.06 0.03 0.00 0.02 -0.02 -0.00 5 6 0.13 -0.17 0.00 0.02 0.02 0.00 -0.05 0.07 -0.00 6 6 0.01 -0.02 0.00 0.03 -0.07 -0.00 -0.03 0.03 0.00 7 6 -0.09 -0.01 -0.00 -0.06 0.04 0.00 0.06 -0.01 -0.00 8 1 -0.09 -0.03 -0.00 -0.16 0.38 -0.00 0.08 -0.09 0.00 9 1 -0.14 0.01 -0.00 0.39 -0.17 0.00 -0.10 0.05 0.00 10 8 -0.11 -0.29 0.00 0.00 0.02 -0.00 0.09 0.06 -0.00 11 6 0.10 0.37 -0.00 -0.01 -0.03 0.00 -0.05 -0.11 0.00 12 6 -0.04 0.19 0.00 -0.01 0.05 -0.00 -0.05 0.22 -0.00 13 8 -0.06 -0.21 -0.00 -0.02 -0.04 0.00 -0.08 -0.16 -0.00 14 1 0.30 0.43 0.00 0.07 0.13 0.00 0.33 0.56 -0.00 15 8 0.07 0.03 -0.00 0.02 0.00 -0.00 0.07 0.01 0.00 16 1 0.07 0.27 -0.02 0.03 -0.09 0.01 0.10 -0.33 0.02 17 1 0.07 0.27 0.02 0.03 -0.09 -0.01 0.10 -0.33 -0.02 18 1 -0.02 0.29 -0.00 -0.19 0.49 0.00 0.10 -0.36 -0.00 19 1 -0.12 0.16 -0.00 0.49 -0.19 0.00 -0.21 0.03 -0.00 20 1 0.08 -0.10 -0.00 -0.08 0.10 -0.00 0.00 -0.00 0.00 21 1 -0.03 -0.01 0.01 0.08 -0.01 -0.02 -0.02 0.01 0.00 22 1 -0.03 -0.01 -0.01 0.08 -0.01 0.02 -0.02 0.01 -0.00 34 35 36 A' A' A" Frequencies -- 1203.7113 1227.7190 1261.2753 Red. masses -- 1.1722 3.3926 1.0843 Frc consts -- 1.0007 3.0129 1.0163 IR Inten -- 11.5419 1.2072 2.3772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.12 0.10 0.00 -0.00 -0.00 0.00 2 6 0.00 0.01 0.00 0.30 -0.23 -0.00 -0.00 0.00 0.00 3 6 -0.05 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 -0.00 4 6 0.01 -0.03 -0.00 -0.12 -0.02 -0.00 0.00 -0.00 -0.00 5 6 -0.01 0.02 -0.00 0.01 0.03 0.00 0.00 -0.00 0.00 6 6 0.05 -0.03 0.00 -0.05 0.13 -0.00 0.00 -0.00 -0.00 7 6 -0.01 0.06 -0.00 0.05 -0.07 -0.00 -0.00 -0.00 -0.00 8 1 -0.14 0.53 0.00 -0.08 0.44 -0.00 -0.00 0.00 -0.00 9 1 0.51 -0.17 0.00 -0.17 0.18 0.00 -0.00 0.00 0.04 10 8 0.01 -0.03 0.00 0.01 -0.04 0.00 -0.00 0.00 0.04 11 6 -0.00 0.03 0.00 0.01 0.03 0.00 -0.00 -0.00 -0.03 12 6 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.06 13 8 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 14 1 -0.02 -0.05 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 15 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.21 0.67 0.04 17 1 0.00 0.01 -0.00 0.00 0.03 0.01 0.21 -0.67 0.04 18 1 0.12 -0.45 -0.00 -0.22 0.33 -0.00 -0.00 0.00 0.00 19 1 -0.41 0.09 -0.00 -0.39 0.05 0.00 0.00 -0.00 0.00 20 1 -0.01 0.01 0.00 -0.21 0.28 -0.00 -0.00 -0.00 -0.00 21 1 0.01 -0.01 0.00 -0.15 0.14 -0.03 -0.00 0.00 -0.00 22 1 0.01 -0.01 -0.00 -0.15 0.14 0.03 0.00 -0.00 -0.00 37 38 39 A' A' A' Frequencies -- 1270.9672 1315.5386 1329.5086 Red. masses -- 4.4316 1.6652 5.0873 Frc consts -- 4.2178 1.6979 5.2981 IR Inten -- 292.9801 1.7114 61.5644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.01 -0.06 0.00 2 6 0.03 0.09 -0.00 -0.02 -0.03 -0.00 0.12 0.21 0.00 3 6 -0.07 -0.08 0.00 0.02 -0.02 0.00 -0.21 0.07 -0.00 4 6 -0.02 0.00 -0.00 -0.01 0.04 -0.00 0.04 -0.19 0.00 5 6 -0.18 0.31 0.00 -0.07 0.02 0.00 0.33 0.15 -0.00 6 6 -0.15 0.02 -0.00 0.01 0.01 -0.00 -0.14 -0.04 0.00 7 6 0.11 -0.08 -0.00 0.02 0.02 0.00 -0.03 -0.20 -0.00 8 1 0.19 -0.33 -0.00 0.04 -0.03 -0.00 -0.20 0.34 -0.00 9 1 0.30 -0.10 0.00 0.10 -0.01 0.00 -0.28 -0.01 -0.00 10 8 0.12 -0.24 0.00 0.01 -0.03 0.00 -0.09 0.07 0.00 11 6 0.00 0.15 0.00 0.03 -0.04 -0.00 0.01 -0.03 -0.00 12 6 -0.01 0.00 -0.00 0.04 -0.16 -0.00 0.03 -0.11 -0.00 13 8 0.03 0.01 -0.00 -0.08 0.02 0.00 -0.04 0.02 0.00 14 1 -0.12 -0.23 0.00 0.34 0.72 0.00 0.18 0.39 -0.00 15 8 -0.01 -0.00 0.00 0.05 0.05 0.00 0.01 0.03 0.00 16 1 0.06 -0.06 -0.01 -0.21 0.32 -0.03 -0.02 0.03 -0.00 17 1 0.06 -0.06 0.01 -0.21 0.32 0.03 -0.02 0.03 0.00 18 1 0.00 -0.14 -0.00 0.01 -0.04 0.00 0.05 -0.23 -0.00 19 1 0.53 -0.26 0.00 0.06 -0.04 -0.00 0.27 -0.07 0.00 20 1 -0.02 0.01 -0.00 0.02 -0.03 -0.00 -0.09 0.13 0.00 21 1 0.11 -0.01 -0.02 -0.02 -0.00 0.01 0.15 0.03 -0.08 22 1 0.11 -0.01 0.02 -0.02 -0.00 -0.01 0.15 0.03 0.08 40 41 42 A' A' A' Frequencies -- 1344.7813 1418.1269 1430.1044 Red. masses -- 1.3975 1.2431 1.8183 Frc consts -- 1.4891 1.4730 2.1911 IR Inten -- 3.2943 0.6605 11.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.09 -0.11 -0.00 -0.00 0.00 0.00 2 6 -0.08 -0.11 -0.00 -0.02 0.01 0.00 0.01 0.01 0.00 3 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 0.00 4 6 -0.03 0.07 -0.00 0.00 0.01 0.00 0.02 -0.00 -0.00 5 6 0.03 0.05 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 6 6 0.05 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 0.03 0.00 7 6 0.02 -0.01 -0.00 0.00 0.01 0.00 0.03 -0.03 -0.00 8 1 -0.12 0.48 0.00 0.01 -0.03 -0.00 0.00 0.06 -0.00 9 1 -0.47 0.14 0.00 0.01 -0.01 -0.00 0.15 -0.03 0.00 10 8 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 11 6 0.01 0.01 0.00 0.00 -0.00 0.00 0.12 -0.15 0.00 12 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.16 0.00 13 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.00 14 1 -0.03 -0.05 0.00 -0.00 -0.00 -0.00 -0.11 -0.24 0.00 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 16 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.34 0.53 -0.08 17 1 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.34 0.53 0.08 18 1 0.10 -0.41 0.00 0.01 -0.03 0.00 0.02 -0.01 -0.00 19 1 0.49 -0.14 -0.00 0.01 -0.01 -0.00 0.10 -0.03 -0.00 20 1 0.06 -0.06 -0.00 -0.18 0.50 -0.00 0.00 -0.01 -0.00 21 1 -0.12 -0.03 0.05 -0.41 0.34 -0.25 0.01 -0.00 0.00 22 1 -0.12 -0.03 -0.05 -0.41 0.34 0.25 0.01 -0.00 -0.00 43 44 45 A' A' A" Frequencies -- 1446.7080 1483.9642 1486.8753 Red. masses -- 2.5144 1.0887 1.0430 Frc consts -- 3.1006 1.4125 1.3586 IR Inten -- 7.0537 50.2972 6.3725 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.05 2 6 -0.12 -0.08 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 3 6 -0.06 0.13 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.12 -0.11 0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 5 6 -0.06 -0.09 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.10 0.12 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.12 -0.08 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 8 1 0.00 0.40 -0.00 0.01 -0.04 0.00 -0.00 0.00 0.01 9 1 0.42 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 10 8 0.02 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.01 -0.00 -0.06 -0.05 0.00 0.00 0.00 -0.00 12 6 0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 13 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.02 0.04 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 15 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.05 0.09 0.45 0.33 0.42 -0.00 0.00 -0.00 17 1 0.13 -0.05 -0.09 0.45 0.33 -0.42 0.00 -0.00 -0.00 18 1 0.00 0.40 -0.00 0.02 -0.08 -0.00 -0.00 0.00 -0.00 19 1 0.30 0.05 0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.01 20 1 0.01 0.11 -0.00 0.01 -0.04 0.00 -0.00 0.00 0.71 21 1 -0.21 -0.18 0.17 0.03 0.04 -0.03 -0.49 -0.04 0.05 22 1 -0.21 -0.18 -0.17 0.03 0.04 0.03 0.49 0.04 0.05 46 47 48 A' A' A' Frequencies -- 1499.8024 1547.2425 1617.2869 Red. masses -- 1.1283 2.4594 5.8958 Frc consts -- 1.4953 3.4689 9.0859 IR Inten -- 6.1268 142.4819 18.9895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.02 0.02 -0.00 0.01 0.02 0.00 2 6 -0.03 -0.03 -0.00 0.12 -0.10 0.00 -0.23 -0.21 0.00 3 6 -0.02 0.02 -0.00 -0.14 -0.01 0.00 0.25 0.03 -0.00 4 6 0.03 -0.00 0.00 0.01 0.16 -0.00 -0.12 -0.13 0.00 5 6 -0.03 -0.04 0.00 0.10 -0.14 -0.00 0.30 0.21 0.00 6 6 0.00 0.03 0.00 -0.13 0.01 -0.00 -0.27 -0.06 -0.00 7 6 0.02 -0.04 -0.00 0.01 0.11 0.00 0.10 0.18 -0.00 8 1 -0.03 0.15 -0.00 0.16 -0.37 0.00 0.21 -0.20 -0.00 9 1 0.03 0.03 -0.00 0.45 -0.17 0.00 0.34 -0.26 -0.00 10 8 0.01 0.01 0.00 -0.02 0.03 -0.00 -0.04 -0.01 -0.00 11 6 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.02 -0.01 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 13 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 15 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 16 1 -0.02 -0.05 -0.03 -0.05 -0.12 -0.07 -0.03 0.02 -0.02 17 1 -0.02 -0.05 0.03 -0.05 -0.12 0.07 -0.03 0.02 0.02 18 1 0.02 0.05 -0.00 0.17 -0.41 0.00 -0.19 0.05 0.00 19 1 0.08 -0.00 0.00 0.44 -0.18 -0.00 -0.29 0.19 -0.00 20 1 0.16 -0.43 -0.00 -0.03 0.03 -0.00 0.12 -0.22 0.00 21 1 0.24 0.44 -0.35 -0.02 0.02 0.00 -0.00 0.15 -0.09 22 1 0.24 0.44 0.35 -0.02 0.02 -0.00 -0.00 0.15 0.09 49 50 51 A' A' A' Frequencies -- 1654.2584 1840.9010 2997.6351 Red. masses -- 5.7148 10.1173 1.0550 Frc consts -- 9.2142 20.2011 5.5854 IR Inten -- 32.1955 300.1293 37.5786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.10 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.23 0.17 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 4 6 0.14 -0.28 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.08 0.17 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 6 6 0.18 -0.15 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.11 0.30 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 0.09 -0.41 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.27 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.03 -0.00 10 8 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 11 6 0.01 -0.02 -0.00 -0.06 0.02 -0.00 0.06 0.03 -0.00 12 6 -0.00 0.00 0.00 0.70 0.20 0.00 0.00 0.00 -0.00 13 8 -0.00 0.00 -0.00 -0.05 -0.02 -0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.20 0.41 -0.00 -0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.43 -0.16 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.07 0.03 -0.13 0.03 -0.06 -0.36 -0.18 0.58 17 1 0.00 0.07 -0.03 -0.13 0.03 0.06 -0.36 -0.18 -0.58 18 1 -0.02 0.37 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.39 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.09 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.01 22 1 -0.03 0.09 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.01 52 53 54 A' A" A" Frequencies -- 3020.9359 3030.0941 3065.3854 Red. masses -- 1.0371 1.1042 1.1005 Frc consts -- 5.5762 5.9735 6.0927 IR Inten -- 38.5588 12.3597 16.7584 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 0.01 -0.38 -0.18 0.56 -0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.01 0.38 0.18 0.56 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.39 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 21 1 0.06 0.36 0.52 -0.00 -0.00 -0.00 0.06 0.42 0.56 22 1 0.06 0.36 -0.52 0.00 0.00 -0.00 -0.06 -0.42 0.56 55 56 57 A' A' A' Frequencies -- 3095.8418 3155.9239 3158.4598 Red. masses -- 1.1000 1.0888 1.0889 Frc consts -- 6.2114 6.3894 6.4004 IR Inten -- 16.7376 13.6794 16.2513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.08 -0.00 0.00 0.01 0.00 4 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 7 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.08 -0.02 0.00 8 1 -0.04 -0.01 -0.00 0.12 0.03 0.00 0.93 0.27 0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.19 -0.00 10 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 -0.22 -0.06 -0.00 0.06 0.02 0.00 19 1 -0.00 -0.01 0.00 0.26 0.93 0.00 -0.03 -0.11 -0.00 20 1 0.83 0.36 0.00 0.01 0.01 -0.00 0.04 0.01 -0.00 21 1 0.01 0.16 0.25 -0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.01 0.16 -0.25 -0.00 0.01 -0.01 0.00 0.00 -0.00 58 59 60 A' A' A' Frequencies -- 3189.8895 3198.5123 3756.6947 Red. masses -- 1.0929 1.0911 1.0644 Frc consts -- 6.5520 6.5767 8.8505 IR Inten -- 3.0305 9.2251 92.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.08 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.03 -0.01 -0.00 0.19 0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.27 0.94 -0.00 -0.00 -0.00 0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.86 -0.50 -0.00 15 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 18 1 0.94 0.24 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 19 1 0.06 0.22 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 166.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 511.179126 4852.613796 5341.370335 X -0.612743 0.790282 0.000000 Y 0.790282 0.612743 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16944 0.01785 0.01622 Rotational constants (GHZ): 3.53055 0.37191 0.33788 Zero-point vibrational energy 457611.1 (Joules/Mol) 109.37168 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.32 53.03 60.68 139.39 178.03 (Kelvin) 218.11 322.85 422.22 477.48 531.46 610.89 734.50 740.53 741.82 749.32 910.64 933.99 945.95 1034.85 1105.36 1166.87 1204.38 1228.17 1301.00 1341.85 1394.04 1447.59 1487.31 1492.92 1533.28 1585.34 1639.53 1651.42 1731.87 1766.41 1814.69 1828.64 1892.77 1912.87 1934.84 2040.37 2057.60 2081.49 2135.09 2139.28 2157.88 2226.14 2326.92 2380.11 2648.65 4312.93 4346.45 4359.63 4410.41 4454.23 4540.67 4544.32 4589.54 4601.95 5405.05 Zero-point correction= 0.174295 (Hartree/Particle) Thermal correction to Energy= 0.185872 Thermal correction to Enthalpy= 0.186816 Thermal correction to Gibbs Free Energy= 0.134578 Sum of electronic and zero-point Energies= -574.663125 Sum of electronic and thermal Energies= -574.651548 Sum of electronic and thermal Enthalpies= -574.650604 Sum of electronic and thermal Free Energies= -574.702842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.636 42.011 109.944 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.961 Vibrational 114.859 36.049 37.753 Vibration 1 0.594 1.982 5.525 Vibration 2 0.594 1.982 5.421 Vibration 3 0.595 1.980 5.154 Vibration 4 0.603 1.951 3.516 Vibration 5 0.610 1.929 3.041 Vibration 6 0.619 1.901 2.652 Vibration 7 0.649 1.804 1.923 Vibration 8 0.688 1.686 1.454 Vibration 9 0.714 1.612 1.251 Vibration 10 0.742 1.535 1.082 Vibration 11 0.787 1.417 0.877 Vibration 12 0.866 1.227 0.632 Vibration 13 0.870 1.217 0.622 Vibration 14 0.871 1.215 0.620 Vibration 15 0.876 1.204 0.608 Q Log10(Q) Ln(Q) Total Bot 0.125454D-61 -61.901515 -142.533505 Total V=0 0.185561D+19 18.268487 42.064746 Vib (Bot) 0.114466D-75 -75.941324 -174.861361 Vib (Bot) 1 0.591819D+01 0.772189 1.778031 Vib (Bot) 2 0.561454D+01 0.749314 1.725359 Vib (Bot) 3 0.490482D+01 0.690623 1.590218 Vib (Bot) 4 0.211963D+01 0.326260 0.751240 Vib (Bot) 5 0.165005D+01 0.217498 0.500808 Vib (Bot) 6 0.133693D+01 0.126108 0.290375 Vib (Bot) 7 0.879862D+00 -0.055585 -0.127990 Vib (Bot) 8 0.650422D+00 -0.186805 -0.430134 Vib (Bot) 9 0.562371D+00 -0.249977 -0.575594 Vib (Bot) 10 0.493076D+00 -0.307086 -0.707091 Vib (Bot) 11 0.412095D+00 -0.385002 -0.886500 Vib (Bot) 12 0.318931D+00 -0.496304 -1.142782 Vib (Bot) 13 0.315131D+00 -0.501508 -1.154766 Vib (Bot) 14 0.314330D+00 -0.502615 -1.157313 Vib (Bot) 15 0.309702D+00 -0.509055 -1.172143 Vib (V=0) 0.169308D+05 4.228678 9.736890 Vib (V=0) 1 0.643928D+01 0.808837 1.862416 Vib (V=0) 2 0.613676D+01 0.787939 1.814296 Vib (V=0) 3 0.543024D+01 0.734819 1.691983 Vib (V=0) 4 0.267780D+01 0.427778 0.984996 Vib (V=0) 5 0.222414D+01 0.347163 0.799373 Vib (V=0) 6 0.192737D+01 0.284964 0.656155 Vib (V=0) 7 0.151201D+01 0.179554 0.413438 Vib (V=0) 8 0.132040D+01 0.120704 0.277931 Vib (V=0) 9 0.125250D+01 0.097779 0.225144 Vib (V=0) 10 0.120223D+01 0.079987 0.184177 Vib (V=0) 11 0.114794D+01 0.059918 0.137967 Vib (V=0) 12 0.109306D+01 0.038643 0.088978 Vib (V=0) 13 0.109102D+01 0.037834 0.087115 Vib (V=0) 14 0.109060D+01 0.037664 0.086724 Vib (V=0) 15 0.108815D+01 0.036687 0.084475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841130D+08 7.924863 18.247672 Rotational 0.130301D+07 6.114946 14.080184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026782 -0.000000000 0.000002867 2 6 0.000028773 -0.000000000 -0.000006863 3 6 0.000000413 0.000000000 -0.000016215 4 6 0.000000757 0.000000000 0.000001782 5 6 -0.000039219 0.000000000 0.000000742 6 6 0.000014779 -0.000000000 0.000003400 7 6 -0.000000855 -0.000000000 0.000033742 8 1 -0.000001748 -0.000000000 0.000008194 9 1 -0.000019067 0.000000000 0.000030155 10 8 0.000048187 -0.000000000 0.000040377 11 6 0.000007042 0.000000000 -0.000014039 12 6 -0.000069667 -0.000000000 -0.000126221 13 8 -0.000135331 0.000000000 0.000035944 14 1 0.000062124 0.000000000 0.000008949 15 8 0.000122529 0.000000000 0.000035076 16 1 -0.000010110 0.000005325 -0.000016377 17 1 -0.000010110 -0.000005325 -0.000016377 18 1 0.000001349 0.000000000 -0.000007916 19 1 0.000004405 -0.000000000 0.000000252 20 1 0.000005448 0.000000000 0.000004806 21 1 0.000008541 -0.000000908 -0.000001139 22 1 0.000008541 0.000000908 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135331 RMS 0.000033024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185282 RMS 0.000032925 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 --- 0.00011 0.00119 0.00295 0.01194 0.01546 Eigenvalues --- 0.01657 0.01745 0.01818 0.01965 0.02148 Eigenvalues --- 0.02495 0.02652 0.02803 0.02991 0.04696 Eigenvalues --- 0.05722 0.05863 0.05873 0.06880 0.10124 Eigenvalues --- 0.10975 0.11555 0.11905 0.12054 0.12714 Eigenvalues --- 0.13351 0.13991 0.14630 0.14888 0.17784 Eigenvalues --- 0.18405 0.18956 0.19281 0.19566 0.21312 Eigenvalues --- 0.22548 0.25361 0.26914 0.30494 0.31847 Eigenvalues --- 0.31902 0.32562 0.32695 0.32768 0.33305 Eigenvalues --- 0.34205 0.35072 0.35449 0.35493 0.36065 Eigenvalues --- 0.37020 0.38536 0.40702 0.41187 0.45010 Eigenvalues --- 0.46347 0.48730 0.51281 0.52324 0.89590 Angle between quadratic step and forces= 32.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044857 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.02D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85004 -0.00001 0.00000 -0.00002 -0.00002 2.85003 R2 2.06183 -0.00001 0.00000 -0.00003 -0.00003 2.06180 R3 2.06673 0.00000 0.00000 0.00002 0.00002 2.06675 R4 2.06673 0.00000 0.00000 0.00002 0.00002 2.06675 R5 2.64788 -0.00001 0.00000 -0.00003 -0.00003 2.64785 R6 2.62564 0.00003 0.00000 0.00006 0.00006 2.62570 R7 2.61356 0.00000 0.00000 0.00002 0.00002 2.61359 R8 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R9 2.63966 0.00001 0.00000 0.00001 0.00001 2.63967 R10 2.04622 -0.00000 0.00000 -0.00001 -0.00001 2.04622 R11 2.62831 -0.00005 0.00000 -0.00005 -0.00005 2.62827 R12 2.59164 -0.00005 0.00000 -0.00000 -0.00000 2.59163 R13 2.63949 -0.00003 0.00000 -0.00007 -0.00007 2.63942 R14 2.04330 0.00003 0.00000 0.00006 0.00006 2.04336 R15 2.04966 -0.00000 0.00000 -0.00000 -0.00000 2.04966 R16 2.64927 -0.00002 0.00000 0.00004 0.00004 2.64931 R17 2.86324 -0.00005 0.00000 -0.00025 -0.00025 2.86299 R18 2.07291 0.00001 0.00000 0.00004 0.00004 2.07295 R19 2.07291 0.00001 0.00000 0.00004 0.00004 2.07295 R20 2.56327 0.00009 0.00000 0.00023 0.00023 2.56350 R21 2.26204 0.00013 0.00000 0.00016 0.00016 2.26220 R22 1.83286 0.00003 0.00000 0.00008 0.00008 1.83294 A1 1.94215 -0.00000 0.00000 0.00002 0.00002 1.94217 A2 1.94416 -0.00000 0.00000 -0.00002 -0.00002 1.94415 A3 1.94416 -0.00000 0.00000 -0.00002 -0.00002 1.94415 A4 1.87981 0.00000 0.00000 0.00006 0.00006 1.87987 A5 1.87981 0.00000 0.00000 0.00006 0.00006 1.87987 A6 1.87035 -0.00001 0.00000 -0.00010 -0.00010 1.87025 A7 2.10913 0.00000 0.00000 0.00002 0.00002 2.10915 A8 2.12387 -0.00000 0.00000 -0.00003 -0.00003 2.12384 A9 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 A10 2.12212 -0.00002 0.00000 -0.00004 -0.00004 2.12207 A11 2.08527 0.00001 0.00000 0.00005 0.00005 2.08532 A12 2.07580 0.00001 0.00000 -0.00001 -0.00001 2.07579 A13 2.09435 -0.00001 0.00000 0.00000 0.00000 2.09435 A14 2.11779 -0.00000 0.00000 -0.00007 -0.00007 2.11772 A15 2.07105 0.00001 0.00000 0.00006 0.00006 2.07111 A16 2.08700 0.00003 0.00000 0.00005 0.00005 2.08705 A17 2.01516 0.00006 0.00000 0.00013 0.00013 2.01529 A18 2.18102 -0.00008 0.00000 -0.00017 -0.00017 2.18085 A19 2.08481 -0.00001 0.00000 -0.00005 -0.00005 2.08476 A20 2.11995 -0.00001 0.00000 -0.00004 -0.00004 2.11992 A21 2.07842 0.00002 0.00000 0.00009 0.00009 2.07851 A22 2.12791 0.00001 0.00000 0.00004 0.00004 2.12795 A23 2.08569 0.00000 0.00000 0.00002 0.00002 2.08570 A24 2.06959 -0.00001 0.00000 -0.00006 -0.00006 2.06953 A25 2.06032 -0.00019 0.00000 -0.00053 -0.00053 2.05979 A26 1.90141 -0.00006 0.00000 -0.00026 -0.00026 1.90115 A27 1.95429 0.00001 0.00000 -0.00003 -0.00003 1.95426 A28 1.95429 0.00001 0.00000 -0.00003 -0.00003 1.95426 A29 1.88726 0.00003 0.00000 0.00020 0.00020 1.88747 A30 1.88726 0.00003 0.00000 0.00020 0.00020 1.88747 A31 1.87705 -0.00001 0.00000 -0.00008 -0.00008 1.87698 A32 1.90654 0.00008 0.00000 0.00047 0.00047 1.90701 A33 2.21818 -0.00005 0.00000 -0.00026 -0.00026 2.21792 A34 2.15847 -0.00002 0.00000 -0.00021 -0.00021 2.15826 A35 1.86843 -0.00010 0.00000 -0.00077 -0.00077 1.86767 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04365 0.00000 0.00000 0.00007 0.00007 -1.04357 D4 2.09795 0.00000 0.00000 0.00007 0.00007 2.09802 D5 1.04365 -0.00000 0.00000 -0.00007 -0.00007 1.04357 D6 -2.09795 -0.00000 0.00000 -0.00007 -0.00007 -2.09802 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -1.05494 0.00000 0.00000 0.00007 0.00007 -1.05488 D35 1.05494 -0.00000 0.00000 -0.00007 -0.00007 1.05488 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 1.01379 0.00001 0.00000 0.00006 0.00006 1.01385 D39 -2.12780 0.00001 0.00000 0.00006 0.00006 -2.12774 D40 -1.01379 -0.00001 0.00000 -0.00006 -0.00006 -1.01385 D41 2.12780 -0.00001 0.00000 -0.00006 -0.00006 2.12774 D42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001597 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.801825D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4012 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.383 -DE/DX = 0.0 ! ! R8 R(3,19) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0828 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3714 -DE/DX = -0.0001 ! ! R13 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4019 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5152 -DE/DX = -0.0001 ! ! R18 R(11,16) 1.0969 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0969 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3564 -DE/DX = 0.0001 ! ! R21 R(12,15) 1.197 -DE/DX = 0.0001 ! ! R22 R(13,14) 0.9699 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.2771 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.3924 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3924 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.7053 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.7053 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8443 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6888 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.467 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5884 -DE/DX = 0.0 ! ! A11 A(2,3,19) 119.4771 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.9344 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9975 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.3403 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.6622 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5762 -DE/DX = 0.0 ! ! A17 A(4,5,10) 115.4604 -DE/DX = 0.0001 ! ! A18 A(6,5,10) 124.9634 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 119.4507 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4645 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0848 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9201 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5011 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.5788 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.0477 -DE/DX = -0.0002 ! ! A26 A(10,11,12) 108.9426 -DE/DX = -0.0001 ! ! A27 A(10,11,16) 111.9725 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.9725 -DE/DX = 0.0 ! ! A29 A(12,11,16) 108.1323 -DE/DX = 0.0 ! ! A30 A(12,11,17) 108.1323 -DE/DX = 0.0 ! ! A31 A(16,11,17) 107.5473 -DE/DX = 0.0 ! ! A32 A(11,12,13) 109.2366 -DE/DX = 0.0001 ! ! A33 A(11,12,15) 127.0924 -DE/DX = -0.0001 ! ! A34 A(13,12,15) 123.671 -DE/DX = 0.0 ! ! A35 A(12,13,14) 107.0534 -DE/DX = -0.0001 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.7966 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 120.2034 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.7966 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -120.2034 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,19) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,19) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) 180.0 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(18,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,10,11,16) -60.4439 -DE/DX = 0.0 ! ! D35 D(5,10,11,17) 60.4439 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D37 D(10,11,12,15) 0.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,13) 58.0859 -DE/DX = 0.0 ! ! D39 D(16,11,12,15) -121.9141 -DE/DX = 0.0 ! ! D40 D(17,11,12,13) -58.0859 -DE/DX = 0.0 ! ! D41 D(17,11,12,15) 121.9141 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D43 D(15,12,13,14) 0.0 -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 0.963919D+00 0.245004D+01 0.817245D+01 x -0.922249D+00 -0.234412D+01 -0.781916D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.280350D+00 -0.712579D+00 -0.237691D+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 0.119232D+03 0.176684D+02 0.196587D+02 aniso 0.816764D+02 0.121032D+02 0.134666D+02 xx 0.119338D+03 0.176841D+02 0.196762D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.725665D+02 0.107532D+02 0.119646D+02 zx -0.713628D+01 -0.105749D+01 -0.117661D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.165792D+03 0.245678D+02 0.273354D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00515434 0.00000000 -0.00966550 6 -2.73506970 0.00000000 -0.82839353 6 -3.38236391 0.00000000 -3.39593750 6 -5.87580393 0.00000000 -4.17918272 6 -7.81997555 0.00000000 -2.39369030 6 -7.22928628 0.00000000 0.16738720 6 -4.69801070 0.00000000 0.91541291 1 -4.26781576 0.00000000 2.91941969 1 -8.68786670 0.00000000 1.59833457 8 -10.22331070 0.00000000 -3.36351866 6 -12.25346796 0.00000000 -1.66143202 6 -14.70565742 0.00000000 -3.13957064 8 -16.67833153 0.00000000 -1.50284048 1 -18.21087768 0.00000000 -2.50815991 8 -14.94255621 0.00000000 -5.38916691 1 -12.23859777 -1.67218954 -0.43648222 1 -12.23859777 1.67218954 -0.43648222 1 -6.36742011 0.00000000 -6.16547079 1 -1.89825537 0.00000000 -4.81056429 1 0.15957824 0.00000000 2.04556958 1 0.99501836 -1.66310101 -0.72038555 1 0.99501836 1.66310101 -0.72038555 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.963919D+00 0.245004D+01 0.817245D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.963919D+00 0.245004D+01 0.817245D+01 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 0.119232D+03 0.176684D+02 0.196587D+02 aniso 0.816764D+02 0.121032D+02 0.134666D+02 xx 0.165834D+03 0.245741D+02 0.273423D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.725665D+02 0.107532D+02 0.119646D+02 zx 0.699780D+01 0.103697D+01 0.115378D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.119296D+03 0.176778D+02 0.196692D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C9H10O3\ESSELMAN\16-May -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2\\0,1\C, 0.004100358,0.,0.0040972469\C,-0.0015324534,0.,1.5122653085\C,1.198794 2694,0.,2.2351566148\C,1.2115919102,0.,3.6181358566\C,0.0083715203,0., 4.3276706509\C,-1.1973931735,0.,3.6344337335\C,-1.1865359435,0.,2.2377 188676\H,-2.1349564443,0.,1.7114780419\H,-2.1463706395,0.,4.1526804594 \O,0.1295042742,0.,5.6937463239\C,-1.0447215476,0.,6.4596525651\C,-0.6 737497909,0.,7.928696238\O,-1.8060384366,0.,8.6755575755\H,-1.53291513 41,0.,9.6062141357\O,0.4287627745,0.,8.3948691801\H,-1.6626263982,0.88 48845955,6.2635942229\H,-1.6626263982,-0.8848845955,6.2635942229\H,2.1 415881883,0.,4.1727472716\H,2.1434375839,0.,1.7014731047\H,-1.01111386 55,0.,-0.3956241245\H,0.5178732959,0.8800751518,-0.3929058547\H,0.5178 732959,-0.8800751518,-0.3929058547\\Version=ES64L-G16RevC.01\State=1-A '\HF=-574.8374196\RMSD=5.089e-09\RMSF=3.302e-05\ZeroPoint=0.1742949\Th ermal=0.1858719\ETot=-574.6515477\HTot=-574.6506035\GTot=-574.7028416\ Dipole=-0.9222494,0.,-0.28035\DipoleDeriv=0.1135505,0.,0.0950589,0.,0. 1353633,0.,0.005021,0.,0.0308974,-0.2219658,0.,-0.0531631,0.,-0.092961 ,0.,-0.0033513,0.,0.2608358,0.1623834,0.,-0.0609545,0.,-0.1217168,0.,0 .0550917,0.,0.0125598,0.0130742,0.,0.238179,0.,-0.1478195,0.,-0.009718 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"MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 1 hours 4 minutes 23.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 3.4 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:55:26 2026.