Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/41258/Gau-18797.inp" -scrdir="/scratch/webmo-13362/41258/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18798. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Nov-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------------------ C9H8O3 exo product ------------------ 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 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 3 A6 2 D5 0 C 8 B8 4 A7 3 D6 0 H 9 B9 8 A8 4 D7 0 C 9 B10 8 A9 4 D8 0 O 11 B11 9 A10 8 D9 0 C 8 B12 4 A11 3 D10 0 O 13 B13 8 A12 4 D11 0 O 11 B14 9 A13 8 D12 0 H 8 B15 4 A14 3 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51433 B2 1.33645 B3 1.51433 B4 1.54629 B5 1.11727 B6 1.1154 B7 1.54015 B8 1.5439 B9 1.11644 B10 1.51222 B11 1.3646 B12 1.51222 B13 1.21167 B14 1.21167 B15 1.11644 B16 1.11537 B17 1.102 B18 1.102 B19 1.11537 A1 107.62787 A2 107.62787 A3 98.35516 A4 113.25597 A5 113.82386 A6 106.26299 A7 103.32117 A8 113.59106 A9 103.70772 A10 108.48868 A11 114.57068 A12 126.21018 A13 126.21018 A14 112.61206 A15 115.48149 A16 127.08847 A17 127.08847 A18 115.48149 D1 0. D2 34.96522 D3 64.31718 D4 -170.92283 D5 69.84667 D6 -66.84301 D7 122.31389 D8 -119.84103 D9 -11.3199 D10 -178.93086 D11 -55.27511 D12 167.1327 D13 56.12289 D14 -158.44363 D15 177.80505 D16 -177.80505 D17 158.44363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,5) 1.5463 estimate D2E/DX2 ! ! R3 R(1,9) 1.5402 estimate D2E/DX2 ! ! R4 R(1,20) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.3365 estimate D2E/DX2 ! ! R6 R(2,19) 1.102 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,18) 1.102 estimate D2E/DX2 ! ! R9 R(4,5) 1.5463 estimate D2E/DX2 ! ! R10 R(4,8) 1.5402 estimate D2E/DX2 ! ! R11 R(4,17) 1.1154 estimate D2E/DX2 ! ! R12 R(5,6) 1.1173 estimate D2E/DX2 ! ! R13 R(5,7) 1.1154 estimate D2E/DX2 ! ! R14 R(8,9) 1.5439 estimate D2E/DX2 ! ! R15 R(8,13) 1.5122 estimate D2E/DX2 ! ! R16 R(8,16) 1.1164 estimate D2E/DX2 ! ! R17 R(9,10) 1.1164 estimate D2E/DX2 ! ! R18 R(9,11) 1.5122 estimate D2E/DX2 ! ! R19 R(11,12) 1.3646 estimate D2E/DX2 ! ! R20 R(11,15) 1.2117 estimate D2E/DX2 ! ! R21 R(12,13) 1.3646 estimate D2E/DX2 ! ! R22 R(13,14) 1.2117 estimate D2E/DX2 ! ! A1 A(2,1,5) 98.3552 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.263 estimate D2E/DX2 ! ! A3 A(2,1,20) 115.4815 estimate D2E/DX2 ! ! A4 A(5,1,9) 101.6609 estimate D2E/DX2 ! ! A5 A(5,1,20) 115.4779 estimate D2E/DX2 ! ! A6 A(9,1,20) 117.1369 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.6279 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.2445 estimate D2E/DX2 ! ! A9 A(3,2,19) 127.0885 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.6279 estimate D2E/DX2 ! ! A11 A(2,3,18) 127.0885 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.2445 estimate D2E/DX2 ! ! A13 A(3,4,5) 98.3552 estimate D2E/DX2 ! ! A14 A(3,4,8) 106.263 estimate D2E/DX2 ! ! A15 A(3,4,17) 115.4815 estimate D2E/DX2 ! ! A16 A(5,4,8) 101.6609 estimate D2E/DX2 ! ! A17 A(5,4,17) 115.4779 estimate D2E/DX2 ! ! A18 A(8,4,17) 117.1369 estimate D2E/DX2 ! ! A19 A(1,5,4) 93.5593 estimate D2E/DX2 ! ! A20 A(1,5,6) 113.256 estimate D2E/DX2 ! ! A21 A(1,5,7) 113.8239 estimate D2E/DX2 ! ! A22 A(4,5,6) 113.256 estimate D2E/DX2 ! ! A23 A(4,5,7) 113.8239 estimate D2E/DX2 ! ! A24 A(6,5,7) 108.6446 estimate D2E/DX2 ! ! A25 A(4,8,9) 103.3212 estimate D2E/DX2 ! ! A26 A(4,8,13) 114.5707 estimate D2E/DX2 ! ! A27 A(4,8,16) 112.6121 estimate D2E/DX2 ! ! A28 A(9,8,13) 103.7077 estimate D2E/DX2 ! ! A29 A(9,8,16) 113.5911 estimate D2E/DX2 ! ! A30 A(13,8,16) 108.7245 estimate D2E/DX2 ! ! A31 A(1,9,8) 103.3212 estimate D2E/DX2 ! ! A32 A(1,9,10) 112.6121 estimate D2E/DX2 ! ! A33 A(1,9,11) 114.5707 estimate D2E/DX2 ! ! A34 A(8,9,10) 113.5911 estimate D2E/DX2 ! ! A35 A(8,9,11) 103.7077 estimate D2E/DX2 ! ! A36 A(10,9,11) 108.7245 estimate D2E/DX2 ! ! A37 A(9,11,12) 108.4887 estimate D2E/DX2 ! ! A38 A(9,11,15) 126.2102 estimate D2E/DX2 ! ! A39 A(12,11,15) 125.2815 estimate D2E/DX2 ! ! A40 A(11,12,13) 111.8496 estimate D2E/DX2 ! ! A41 A(8,13,12) 108.4887 estimate D2E/DX2 ! ! A42 A(8,13,14) 126.2102 estimate D2E/DX2 ! ! A43 A(12,13,14) 125.2815 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 34.9652 estimate D2E/DX2 ! ! D2 D(5,1,2,19) -147.1787 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -69.8467 estimate D2E/DX2 ! ! D4 D(9,1,2,19) 108.0094 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 158.4436 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -23.7003 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -52.8971 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 64.3172 estimate D2E/DX2 ! ! D9 D(2,1,5,7) -170.9228 estimate D2E/DX2 ! ! D10 D(9,1,5,4) 55.7251 estimate D2E/DX2 ! ! D11 D(9,1,5,6) 172.9394 estimate D2E/DX2 ! ! D12 D(9,1,5,7) -62.3007 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -176.3781 estimate D2E/DX2 ! ! D14 D(20,1,5,6) -59.1638 estimate D2E/DX2 ! ! D15 D(20,1,5,7) 65.5962 estimate D2E/DX2 ! ! D16 D(2,1,9,8) 66.843 estimate D2E/DX2 ! ! D17 D(2,1,9,10) -56.1229 estimate D2E/DX2 ! ! D18 D(2,1,9,11) 178.9309 estimate D2E/DX2 ! ! D19 D(5,1,9,8) -35.5584 estimate D2E/DX2 ! ! D20 D(5,1,9,10) -158.5243 estimate D2E/DX2 ! ! D21 D(5,1,9,11) 76.5294 estimate D2E/DX2 ! ! D22 D(20,1,9,8) -162.3809 estimate D2E/DX2 ! ! D23 D(20,1,9,10) 74.6532 estimate D2E/DX2 ! ! D24 D(20,1,9,11) -50.293 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) 177.8051 estimate D2E/DX2 ! ! D27 D(19,2,3,4) -177.8051 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -34.9652 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 69.8467 estimate D2E/DX2 ! ! D31 D(2,3,4,17) -158.4436 estimate D2E/DX2 ! ! D32 D(18,3,4,5) 147.1787 estimate D2E/DX2 ! ! D33 D(18,3,4,8) -108.0094 estimate D2E/DX2 ! ! D34 D(18,3,4,17) 23.7003 estimate D2E/DX2 ! ! D35 D(3,4,5,1) 52.8971 estimate D2E/DX2 ! ! D36 D(3,4,5,6) -64.3172 estimate D2E/DX2 ! ! D37 D(3,4,5,7) 170.9228 estimate D2E/DX2 ! ! D38 D(8,4,5,1) -55.7251 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -172.9394 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 62.3007 estimate D2E/DX2 ! ! D41 D(17,4,5,1) 176.3781 estimate D2E/DX2 ! ! D42 D(17,4,5,6) 59.1638 estimate D2E/DX2 ! ! D43 D(17,4,5,7) -65.5962 estimate D2E/DX2 ! ! D44 D(3,4,8,9) -66.843 estimate D2E/DX2 ! ! D45 D(3,4,8,13) -178.9309 estimate D2E/DX2 ! ! D46 D(3,4,8,16) 56.1229 estimate D2E/DX2 ! ! D47 D(5,4,8,9) 35.5584 estimate D2E/DX2 ! ! D48 D(5,4,8,13) -76.5294 estimate D2E/DX2 ! ! D49 D(5,4,8,16) 158.5243 estimate D2E/DX2 ! ! D50 D(17,4,8,9) 162.3809 estimate D2E/DX2 ! ! D51 D(17,4,8,13) 50.293 estimate D2E/DX2 ! ! D52 D(17,4,8,16) -74.6532 estimate D2E/DX2 ! ! D53 D(4,8,9,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,8,9,10) 122.3139 estimate D2E/DX2 ! ! D55 D(4,8,9,11) -119.841 estimate D2E/DX2 ! ! D56 D(13,8,9,1) 119.841 estimate D2E/DX2 ! ! D57 D(13,8,9,10) -117.8451 estimate D2E/DX2 ! ! D58 D(13,8,9,11) 0.0 estimate D2E/DX2 ! ! D59 D(16,8,9,1) -122.3139 estimate D2E/DX2 ! ! D60 D(16,8,9,10) 0.0 estimate D2E/DX2 ! ! D61 D(16,8,9,11) 117.8451 estimate D2E/DX2 ! ! D62 D(4,8,13,12) 123.1775 estimate D2E/DX2 ! ! D63 D(4,8,13,14) -55.2751 estimate D2E/DX2 ! ! D64 D(9,8,13,12) 11.3199 estimate D2E/DX2 ! ! D65 D(9,8,13,14) -167.1327 estimate D2E/DX2 ! ! D66 D(16,8,13,12) -109.854 estimate D2E/DX2 ! ! D67 D(16,8,13,14) 71.6934 estimate D2E/DX2 ! ! D68 D(1,9,11,12) -123.1775 estimate D2E/DX2 ! ! D69 D(1,9,11,15) 55.2751 estimate D2E/DX2 ! ! D70 D(8,9,11,12) -11.3199 estimate D2E/DX2 ! ! D71 D(8,9,11,15) 167.1327 estimate D2E/DX2 ! ! D72 D(10,9,11,12) 109.854 estimate D2E/DX2 ! ! D73 D(10,9,11,15) -71.6934 estimate D2E/DX2 ! ! D74 D(9,11,12,13) 19.8987 estimate D2E/DX2 ! ! D75 D(15,11,12,13) -158.5719 estimate D2E/DX2 ! ! D76 D(11,12,13,8) -19.8987 estimate D2E/DX2 ! ! D77 D(11,12,13,14) 158.5719 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. 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 1.514333 3 6 0 1.273698 0.000000 1.919056 4 6 0 2.147811 0.000000 0.682476 5 6 0 1.253731 -0.876739 -0.224689 6 1 0 1.134241 -1.922013 0.151357 7 1 0 1.591297 -0.916368 -1.287038 8 6 0 1.980809 1.388000 0.036232 9 6 0 0.509401 1.388000 -0.431314 10 1 0 -0.096462 2.220689 -0.000032 11 6 0 0.608795 1.584342 -1.927432 12 8 0 1.892160 1.932465 -2.233881 13 6 0 2.763245 1.584342 -1.242846 14 8 0 3.957095 1.431334 -1.382291 15 8 0 -0.285592 1.431334 -2.730422 16 1 0 2.226599 2.220689 0.738131 17 1 0 3.189483 -0.369941 0.831178 18 1 0 1.641033 0.033668 2.957484 19 1 0 -0.899369 0.033668 2.150261 20 1 0 -0.936446 -0.369941 -0.479853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514333 0.000000 3 C 2.303276 1.336453 0.000000 4 C 2.253634 2.303276 1.514333 0.000000 5 C 1.546285 2.316184 2.316184 1.546285 0.000000 6 H 2.236861 2.615022 2.615022 2.236861 1.117268 7 H 2.242415 3.349573 3.349573 2.242415 1.115396 8 C 2.418979 2.834595 2.443681 1.540151 2.392856 9 C 1.540151 2.443681 2.834595 2.418979 2.392856 10 H 2.222783 2.689622 3.239089 3.230177 3.386377 11 C 2.568222 3.837514 4.212802 3.419113 3.061404 12 O 3.507836 4.622099 4.622099 3.507836 3.512274 13 C 3.419113 4.212802 3.837514 2.568222 3.061404 14 O 4.429226 5.108595 4.488677 3.096043 3.738371 15 O 3.096043 4.488677 5.108595 4.429226 3.738371 16 H 3.230177 3.239089 2.689622 2.222783 3.386377 17 H 3.316702 3.282736 2.233958 1.115369 2.262483 18 H 3.382431 2.185591 1.102000 2.331013 3.332427 19 H 2.331013 1.102000 2.185591 3.382431 3.332427 20 H 1.115369 2.233958 3.282736 3.316702 2.262483 6 7 8 9 10 6 H 0.000000 7 H 1.813616 0.000000 8 C 3.418496 2.685679 0.000000 9 C 3.418496 2.685679 1.543904 0.000000 10 H 4.324296 3.787617 2.238245 1.116444 0.000000 11 C 4.109986 2.762058 2.403528 1.512216 2.148766 12 O 4.595738 3.017098 2.336175 2.336175 3.004626 13 C 4.109986 2.762058 1.512216 2.403528 3.182366 14 O 4.643869 3.334333 2.433062 3.576706 4.354888 15 O 4.643869 3.334333 3.576706 2.433062 2.848488 16 H 4.324296 3.787617 1.116444 2.238245 2.437519 17 H 2.663663 2.709173 2.276661 3.444862 4.266111 18 H 3.457727 4.349829 3.237804 3.820832 4.068028 19 H 3.457727 4.349829 3.820832 3.237804 3.170407 20 H 2.663663 2.709173 3.444862 2.276661 2.765351 11 12 13 14 15 11 C 0.000000 12 O 1.364598 0.000000 13 C 2.260601 1.364598 0.000000 14 O 3.395836 2.289169 1.211665 0.000000 15 O 1.211665 2.289169 3.395836 4.451725 0.000000 16 H 3.182366 3.004626 2.148766 2.848488 4.354888 17 H 4.253128 4.047061 2.881402 2.955209 5.292044 18 H 5.228051 5.533422 4.615921 5.113830 6.165844 19 H 4.615921 5.533422 5.228051 6.165844 5.113830 20 H 2.881402 4.047061 4.253128 5.292044 2.955209 16 17 18 19 20 16 H 0.000000 17 H 2.765351 0.000000 18 H 3.170407 2.661160 0.000000 19 H 4.068028 4.315274 2.665569 0.000000 20 H 4.266111 4.329214 4.315274 2.661160 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.294291 1.168650 1.126817 2 6 0 -0.386065 2.441448 0.668226 3 6 0 -0.386065 2.441448 -0.668226 4 6 0 0.294291 1.168650 -1.126817 5 6 0 1.347427 1.058267 0.000000 6 1 0 2.083261 1.899003 0.000000 7 1 0 1.907857 0.093889 0.000000 8 6 0 -0.663302 0.015761 -0.771952 9 6 0 -0.663302 0.015761 0.771952 10 1 0 -1.677919 0.147523 1.218760 11 6 0 -0.150098 -1.360831 1.130300 12 8 0 -0.136218 -2.125263 0.000000 13 6 0 -0.150098 -1.360831 -1.130300 14 8 0 0.217925 -1.724748 -2.225862 15 8 0 0.217925 -1.724748 2.225862 16 1 0 -1.677919 0.147523 -1.218760 17 1 0 0.702447 1.189827 -2.164607 18 1 0 -0.829859 3.200271 -1.332784 19 1 0 -0.829859 3.200271 1.332784 20 1 0 0.702447 1.189827 2.164607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5936410 1.0440829 0.7342974 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.9779974393 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.43D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') 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") 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.414419905 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0091 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23291 -19.16502 -19.16502 -10.34275 -10.34273 Alpha occ. eigenvalues -- -10.22889 -10.22869 -10.22030 -10.22029 -10.20815 Alpha occ. eigenvalues -- -10.20313 -10.20226 -1.15805 -1.06936 -1.03980 Alpha occ. eigenvalues -- -0.91899 -0.80079 -0.75799 -0.72202 -0.69942 Alpha occ. eigenvalues -- -0.62852 -0.61153 -0.55606 -0.54195 -0.53671 Alpha occ. eigenvalues -- -0.51797 -0.48629 -0.47970 -0.47231 -0.43878 Alpha occ. eigenvalues -- -0.42633 -0.42154 -0.41001 -0.38035 -0.37728 Alpha occ. eigenvalues -- -0.37615 -0.36033 -0.35387 -0.34404 -0.33579 Alpha occ. eigenvalues -- -0.30206 -0.28174 -0.26035 Alpha virt. eigenvalues -- -0.03436 -0.01645 -0.00330 0.07867 0.09172 Alpha virt. eigenvalues -- 0.12290 0.13269 0.13935 0.14747 0.14963 Alpha virt. eigenvalues -- 0.15073 0.15543 0.16854 0.18709 0.19526 Alpha virt. eigenvalues -- 0.20605 0.22810 0.25267 0.25764 0.28815 Alpha virt. eigenvalues -- 0.32608 0.35458 0.35610 0.36509 0.40866 Alpha virt. eigenvalues -- 0.46998 0.48765 0.51357 0.54102 0.55894 Alpha virt. eigenvalues -- 0.56529 0.56760 0.57763 0.59613 0.59676 Alpha virt. eigenvalues -- 0.60637 0.60967 0.63165 0.63346 0.65678 Alpha virt. eigenvalues -- 0.66082 0.66979 0.69375 0.72133 0.73132 Alpha virt. eigenvalues -- 0.76247 0.79472 0.79909 0.80271 0.80615 Alpha virt. eigenvalues -- 0.82022 0.82075 0.83927 0.84477 0.86972 Alpha virt. eigenvalues -- 0.89874 0.90321 0.92540 0.94889 0.95830 Alpha virt. eigenvalues -- 0.98542 0.98879 1.00873 1.03589 1.05112 Alpha virt. eigenvalues -- 1.05882 1.08871 1.10699 1.13840 1.18511 Alpha virt. eigenvalues -- 1.18789 1.25507 1.32667 1.33488 1.37793 Alpha virt. eigenvalues -- 1.40293 1.40471 1.45731 1.46630 1.50157 Alpha virt. eigenvalues -- 1.54920 1.60269 1.60291 1.62337 1.65496 Alpha virt. eigenvalues -- 1.70199 1.72494 1.73120 1.74112 1.75040 Alpha virt. eigenvalues -- 1.76088 1.76816 1.79172 1.80402 1.81667 Alpha virt. eigenvalues -- 1.82329 1.83656 1.86981 1.89097 1.92746 Alpha virt. eigenvalues -- 1.95335 1.98000 1.98886 2.01434 2.03368 Alpha virt. eigenvalues -- 2.04834 2.06796 2.07999 2.13854 2.14923 Alpha virt. eigenvalues -- 2.15632 2.20057 2.20406 2.28102 2.29649 Alpha virt. eigenvalues -- 2.32096 2.39580 2.40691 2.40933 2.43492 Alpha virt. eigenvalues -- 2.43664 2.50241 2.53256 2.54488 2.58483 Alpha virt. eigenvalues -- 2.60687 2.64505 2.64691 2.70000 2.70076 Alpha virt. eigenvalues -- 2.74703 2.75831 2.76836 2.85160 2.86285 Alpha virt. eigenvalues -- 2.87629 2.92018 2.96150 2.96740 3.12390 Alpha virt. eigenvalues -- 3.21539 4.02156 4.07470 4.22132 4.24782 Alpha virt. eigenvalues -- 4.29546 4.31589 4.44834 4.48848 4.52019 Alpha virt. eigenvalues -- 4.61301 4.74099 4.84860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013175 0.374343 -0.066617 -0.041803 0.353096 -0.029499 2 C 0.374343 4.967472 0.666953 -0.066617 -0.074820 -0.000133 3 C -0.066617 0.666953 4.967472 0.374343 -0.074820 -0.000133 4 C -0.041803 -0.066617 0.374343 5.013175 0.353096 -0.029499 5 C 0.353096 -0.074820 -0.074820 0.353096 5.203930 0.371091 6 H -0.029499 -0.000133 -0.000133 -0.029499 0.371091 0.545996 7 H -0.037880 0.006711 0.006711 -0.037880 0.358507 -0.027224 8 C -0.067957 -0.026874 -0.036767 0.345501 -0.072161 0.005930 9 C 0.345501 -0.036767 -0.026874 -0.067957 -0.072161 0.005930 10 H -0.024769 -0.005035 -0.000325 0.003216 0.005926 -0.000126 11 C -0.024771 0.003853 0.000940 -0.000259 -0.002359 -0.000079 12 O 0.001386 -0.000155 -0.000155 0.001386 0.000879 0.000013 13 C -0.000259 0.000940 0.003853 -0.024771 -0.002359 -0.000079 14 O 0.000105 -0.000020 0.000138 0.002522 -0.000906 -0.000005 15 O 0.002522 0.000138 -0.000020 0.000105 -0.000906 -0.000005 16 H 0.003216 -0.000325 -0.005035 -0.024769 0.005926 -0.000126 17 H 0.005451 0.006107 -0.032915 0.371456 -0.032542 -0.001574 18 H 0.006040 -0.042877 0.365408 -0.043504 0.005053 0.000069 19 H -0.043504 0.365408 -0.042877 0.006040 0.005053 0.000069 20 H 0.371456 -0.032915 0.006107 0.005451 -0.032542 -0.001574 7 8 9 10 11 12 1 C -0.037880 -0.067957 0.345501 -0.024769 -0.024771 0.001386 2 C 0.006711 -0.026874 -0.036767 -0.005035 0.003853 -0.000155 3 C 0.006711 -0.036767 -0.026874 -0.000325 0.000940 -0.000155 4 C -0.037880 0.345501 -0.067957 0.003216 -0.000259 0.001386 5 C 0.358507 -0.072161 -0.072161 0.005926 -0.002359 0.000879 6 H -0.027224 0.005930 0.005930 -0.000126 -0.000079 0.000013 7 H 0.586167 -0.004229 -0.004229 -0.000011 0.005204 -0.000992 8 C -0.004229 5.437046 0.274888 -0.025047 -0.046508 -0.100024 9 C -0.004229 0.274888 5.437046 0.353245 0.294494 -0.100024 10 H -0.000011 -0.025047 0.353245 0.534170 -0.026116 0.001180 11 C 0.005204 -0.046508 0.294494 -0.026116 4.377677 0.217758 12 O -0.000992 -0.100024 -0.100024 0.001180 0.217758 8.298092 13 C 0.005204 0.294494 -0.046508 0.003049 -0.017348 0.217758 14 O 0.000244 -0.083032 0.003313 -0.000052 0.000034 -0.057257 15 O 0.000244 0.003313 -0.083032 -0.000822 0.592479 -0.057257 16 H -0.000011 0.353245 -0.025047 -0.005331 0.003049 0.001180 17 H -0.001247 -0.038721 0.005597 -0.000092 -0.000001 0.000118 18 H -0.000110 0.001177 -0.000159 -0.000026 0.000012 0.000000 19 H -0.000110 -0.000159 0.001177 0.001264 -0.000106 0.000000 20 H -0.001247 0.005597 -0.038721 0.000122 -0.001773 0.000118 13 14 15 16 17 18 1 C -0.000259 0.000105 0.002522 0.003216 0.005451 0.006040 2 C 0.000940 -0.000020 0.000138 -0.000325 0.006107 -0.042877 3 C 0.003853 0.000138 -0.000020 -0.005035 -0.032915 0.365408 4 C -0.024771 0.002522 0.000105 -0.024769 0.371456 -0.043504 5 C -0.002359 -0.000906 -0.000906 0.005926 -0.032542 0.005053 6 H -0.000079 -0.000005 -0.000005 -0.000126 -0.001574 0.000069 7 H 0.005204 0.000244 0.000244 -0.000011 -0.001247 -0.000110 8 C 0.294494 -0.083032 0.003313 0.353245 -0.038721 0.001177 9 C -0.046508 0.003313 -0.083032 -0.025047 0.005597 -0.000159 10 H 0.003049 -0.000052 -0.000822 -0.005331 -0.000092 -0.000026 11 C -0.017348 0.000034 0.592479 0.003049 -0.000001 0.000012 12 O 0.217758 -0.057257 -0.057257 0.001180 0.000118 0.000000 13 C 4.377677 0.592479 0.000034 -0.026116 -0.001773 -0.000106 14 O 0.592479 7.973942 -0.000012 -0.000822 0.003805 0.000002 15 O 0.000034 -0.000012 7.973942 -0.000052 0.000001 0.000000 16 H -0.026116 -0.000822 -0.000052 0.534170 0.000122 0.001264 17 H -0.001773 0.003805 0.000001 0.000122 0.563567 -0.002436 18 H -0.000106 0.000002 0.000000 0.001264 -0.002436 0.573318 19 H 0.000012 0.000000 0.000002 -0.000026 -0.000113 -0.004019 20 H -0.000001 0.000001 0.003805 -0.000092 -0.000134 -0.000113 19 20 1 C -0.043504 0.371456 2 C 0.365408 -0.032915 3 C -0.042877 0.006107 4 C 0.006040 0.005451 5 C 0.005053 -0.032542 6 H 0.000069 -0.001574 7 H -0.000110 -0.001247 8 C -0.000159 0.005597 9 C 0.001177 -0.038721 10 H 0.001264 0.000122 11 C -0.000106 -0.001773 12 O 0.000000 0.000118 13 C 0.000012 -0.000001 14 O 0.000000 0.000001 15 O 0.000002 0.003805 16 H -0.000026 -0.000092 17 H -0.000113 -0.000134 18 H -0.004019 -0.000113 19 H 0.573318 -0.002436 20 H -0.002436 0.563567 Mulliken charges: 1 1 C -0.139232 2 C -0.105385 3 C -0.105385 4 C -0.139232 5 C -0.296980 6 H 0.160959 7 H 0.146180 8 C -0.219713 9 C -0.219713 10 H 0.185580 11 C 0.623822 12 O -0.424005 13 C 0.623822 14 O -0.434479 15 O -0.434479 16 H 0.185580 17 H 0.155323 18 H 0.141007 19 H 0.141007 20 H 0.155323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016091 2 C 0.035621 3 C 0.035621 4 C 0.016091 5 C 0.010159 8 C -0.034132 9 C -0.034132 11 C 0.623822 12 O -0.424005 13 C 0.623822 14 O -0.434479 15 O -0.434479 Electronic spatial extent (au): = 1594.5048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5971 Y= 4.1562 Z= 0.0000 Tot= 4.4525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0012 YY= -73.3349 ZZ= -76.6205 XY= 1.7378 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3177 YY= -2.0160 ZZ= -5.3017 XY= 1.7378 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3157 YYY= 4.9371 ZZZ= 0.0000 XYY= -7.5420 XXY= -7.8328 XXZ= 0.0000 XZZ= -6.0363 YZZ= 22.4922 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -225.9845 YYYY= -1126.7421 ZZZZ= -734.5794 XXXY= 3.9735 XXXZ= 0.0000 YYYX= -11.5884 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -217.2701 XXZZ= -143.6109 YYZZ= -321.2074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.6765 N-N= 7.169779974393D+02 E-N=-2.770294560863D+03 KE= 5.682579914427D+02 Symmetry A' KE= 3.398410429374D+02 Symmetry A" KE= 2.284169485053D+02 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 -0.019853647 -0.022295129 -0.004029917 2 6 -0.013008275 0.000656010 0.015255676 3 6 0.001816358 0.000656010 0.019966264 4 6 0.018538342 -0.022295129 0.008169296 5 6 0.004824162 -0.010774219 -0.015182058 6 1 0.001486856 0.015246241 -0.004679265 7 1 -0.002824109 -0.000202737 0.008887718 8 6 0.001773727 0.016698131 0.009460355 9 6 -0.006909169 0.016698131 0.006701329 10 1 0.005701955 -0.010602546 -0.006213094 11 6 -0.037634046 -0.008453976 0.003368310 12 8 0.012189065 0.003024561 -0.038360052 13 6 0.028787070 -0.008453976 0.024473895 14 8 -0.022888740 0.008855359 -0.008400461 15 8 0.023539546 0.008855359 0.006352319 16 1 -0.001069758 -0.010602546 -0.008364834 17 1 -0.011719369 0.010363093 -0.003578085 18 1 -0.003007135 0.001132135 -0.010682759 19 1 0.008621954 0.001132135 -0.006987567 20 1 0.011635214 0.010363093 0.003842930 ------------------------------------------------------------------- Cartesian Forces: Max 0.038360052 RMS 0.013650615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022704384 RMS 0.005729838 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00478 0.00947 0.00992 0.01176 0.01587 Eigenvalues --- 0.01639 0.01685 0.01890 0.02855 0.02897 Eigenvalues --- 0.03821 0.04033 0.04544 0.04667 0.05033 Eigenvalues --- 0.05350 0.05388 0.05535 0.05774 0.06834 Eigenvalues --- 0.06848 0.07689 0.07925 0.09620 0.11355 Eigenvalues --- 0.11439 0.15966 0.15985 0.17149 0.20711 Eigenvalues --- 0.22341 0.23030 0.24609 0.24984 0.24988 Eigenvalues --- 0.25259 0.27627 0.28425 0.29517 0.30538 Eigenvalues --- 0.30970 0.31842 0.31927 0.31927 0.32035 Eigenvalues --- 0.32038 0.32038 0.33462 0.33462 0.46591 Eigenvalues --- 0.49978 0.51468 0.99173 0.99173 RFO step: Lambda=-1.53426975D-02 EMin= 4.77801683D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02544168 RMS(Int)= 0.00088983 Iteration 2 RMS(Cart)= 0.00090801 RMS(Int)= 0.00038584 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00038584 ClnCor: largest displacement from symmetrization is 8.11D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 0.00973 0.00000 0.02955 0.02957 2.89124 R2 2.92206 0.00424 0.00000 0.01418 0.01431 2.93636 R3 2.91046 0.00940 0.00000 0.03172 0.03166 2.94212 R4 2.10774 -0.01486 0.00000 -0.04426 -0.04426 2.06348 R5 2.52553 0.00483 0.00000 0.00733 0.00740 2.53293 R6 2.08248 -0.01103 0.00000 -0.03153 -0.03153 2.05095 R7 2.86167 0.00973 0.00000 0.02955 0.02957 2.89124 R8 2.08248 -0.01103 0.00000 -0.03153 -0.03153 2.05095 R9 2.92206 0.00424 0.00000 0.01418 0.01431 2.93636 R10 2.91046 0.00940 0.00000 0.03172 0.03166 2.94212 R11 2.10774 -0.01486 0.00000 -0.04426 -0.04426 2.06348 R12 2.11133 -0.01600 0.00000 -0.04793 -0.04793 2.06340 R13 2.10779 -0.00931 0.00000 -0.02774 -0.02774 2.08006 R14 2.91756 0.00555 0.00000 0.01488 0.01445 2.93201 R15 2.85767 0.00761 0.00000 0.02206 0.02202 2.87969 R16 2.10977 -0.01340 0.00000 -0.04005 -0.04005 2.06972 R17 2.10977 -0.01340 0.00000 -0.04005 -0.04005 2.06972 R18 2.85767 0.00761 0.00000 0.02206 0.02202 2.87969 R19 2.57872 0.01558 0.00000 0.03169 0.03183 2.61055 R20 2.28972 -0.02270 0.00000 -0.02254 -0.02254 2.26717 R21 2.57872 0.01558 0.00000 0.03169 0.03183 2.61055 R22 2.28972 -0.02270 0.00000 -0.02254 -0.02254 2.26717 A1 1.71662 0.00160 0.00000 0.02481 0.02448 1.74110 A2 1.85464 0.00035 0.00000 -0.00206 -0.00177 1.85287 A3 2.01553 0.00084 0.00000 0.01810 0.01710 2.03263 A4 1.77432 -0.00223 0.00000 -0.02588 -0.02621 1.74810 A5 2.01547 0.00224 0.00000 0.02619 0.02513 2.04060 A6 2.04443 -0.00251 0.00000 -0.03670 -0.03619 2.00823 A7 1.87846 -0.00031 0.00000 0.00025 0.00017 1.87863 A8 2.18593 -0.00063 0.00000 -0.00491 -0.00503 2.18090 A9 2.21811 0.00092 0.00000 0.00374 0.00362 2.22173 A10 1.87846 -0.00031 0.00000 0.00025 0.00017 1.87863 A11 2.21811 0.00092 0.00000 0.00374 0.00362 2.22173 A12 2.18593 -0.00063 0.00000 -0.00491 -0.00503 2.18090 A13 1.71662 0.00160 0.00000 0.02481 0.02448 1.74110 A14 1.85464 0.00035 0.00000 -0.00206 -0.00177 1.85287 A15 2.01553 0.00084 0.00000 0.01810 0.01710 2.03263 A16 1.77432 -0.00223 0.00000 -0.02588 -0.02621 1.74810 A17 2.01547 0.00224 0.00000 0.02619 0.02513 2.04060 A18 2.04443 -0.00251 0.00000 -0.03670 -0.03619 2.00823 A19 1.63292 0.00141 0.00000 0.00296 0.00269 1.63561 A20 1.97669 -0.00150 0.00000 -0.01033 -0.01019 1.96650 A21 1.98660 0.00062 0.00000 0.00853 0.00844 1.99505 A22 1.97669 -0.00150 0.00000 -0.01033 -0.01019 1.96650 A23 1.98660 0.00062 0.00000 0.00853 0.00844 1.99505 A24 1.89621 0.00036 0.00000 0.00059 0.00060 1.89681 A25 1.80329 -0.00015 0.00000 -0.00051 -0.00049 1.80281 A26 1.99964 0.00025 0.00000 0.00376 0.00416 2.00380 A27 1.96545 -0.00026 0.00000 -0.00181 -0.00177 1.96369 A28 1.81004 0.00031 0.00000 -0.00072 -0.00112 1.80892 A29 1.98254 0.00043 0.00000 0.00570 0.00560 1.98814 A30 1.89760 -0.00047 0.00000 -0.00557 -0.00558 1.89202 A31 1.80329 -0.00015 0.00000 -0.00051 -0.00049 1.80281 A32 1.96545 -0.00026 0.00000 -0.00181 -0.00177 1.96369 A33 1.99964 0.00025 0.00000 0.00376 0.00416 2.00380 A34 1.98254 0.00043 0.00000 0.00570 0.00560 1.98814 A35 1.81004 0.00031 0.00000 -0.00072 -0.00112 1.80892 A36 1.89760 -0.00047 0.00000 -0.00557 -0.00558 1.89202 A37 1.89348 0.00538 0.00000 0.02750 0.02670 1.92018 A38 2.20278 0.01118 0.00000 0.03857 0.03898 2.24176 A39 2.18658 -0.01655 0.00000 -0.06607 -0.06569 2.12089 A40 1.95214 -0.01034 0.00000 -0.02156 -0.02312 1.92903 A41 1.89348 0.00538 0.00000 0.02750 0.02670 1.92018 A42 2.20278 0.01118 0.00000 0.03857 0.03898 2.24176 A43 2.18658 -0.01655 0.00000 -0.06607 -0.06569 2.12089 D1 0.61026 -0.00190 0.00000 -0.02102 -0.02136 0.58890 D2 -2.56875 -0.00257 0.00000 -0.04620 -0.04645 -2.61520 D3 -1.21905 -0.00015 0.00000 -0.00139 -0.00126 -1.22032 D4 1.88512 -0.00082 0.00000 -0.02657 -0.02636 1.85876 D5 2.76536 0.00230 0.00000 0.03619 0.03623 2.80159 D6 -0.41365 0.00163 0.00000 0.01101 0.01113 -0.40251 D7 -0.92323 0.00246 0.00000 0.03776 0.03797 -0.88526 D8 1.12255 0.00106 0.00000 0.02464 0.02498 1.14752 D9 -2.98317 0.00082 0.00000 0.02389 0.02424 -2.95893 D10 0.97259 0.00276 0.00000 0.03643 0.03630 1.00889 D11 3.01836 0.00136 0.00000 0.02330 0.02331 3.04167 D12 -1.08735 0.00112 0.00000 0.02256 0.02257 -1.06478 D13 -3.07838 -0.00072 0.00000 -0.01362 -0.01418 -3.09256 D14 -1.03260 -0.00212 0.00000 -0.02674 -0.02717 -1.05978 D15 1.14487 -0.00236 0.00000 -0.02748 -0.02791 1.11696 D16 1.16663 0.00028 0.00000 0.00073 0.00069 1.16732 D17 -0.97953 0.00000 0.00000 -0.00487 -0.00483 -0.98436 D18 3.12293 0.00066 0.00000 0.00123 0.00091 3.12385 D19 -0.62061 -0.00078 0.00000 -0.01653 -0.01617 -0.63678 D20 -2.76677 -0.00106 0.00000 -0.02213 -0.02169 -2.78846 D21 1.33569 -0.00040 0.00000 -0.01603 -0.01595 1.31974 D22 -2.83408 -0.00030 0.00000 -0.00630 -0.00646 -2.84054 D23 1.30294 -0.00058 0.00000 -0.01189 -0.01197 1.29097 D24 -0.87778 0.00008 0.00000 -0.00580 -0.00623 -0.88401 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.10328 -0.00073 0.00000 -0.02602 -0.02610 3.07719 D27 -3.10328 0.00073 0.00000 0.02602 0.02610 -3.07719 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.61026 0.00190 0.00000 0.02102 0.02136 -0.58890 D30 1.21905 0.00015 0.00000 0.00139 0.00126 1.22032 D31 -2.76536 -0.00230 0.00000 -0.03619 -0.03623 -2.80159 D32 2.56875 0.00257 0.00000 0.04620 0.04645 2.61520 D33 -1.88512 0.00082 0.00000 0.02657 0.02636 -1.85876 D34 0.41365 -0.00163 0.00000 -0.01101 -0.01113 0.40251 D35 0.92323 -0.00246 0.00000 -0.03776 -0.03797 0.88526 D36 -1.12255 -0.00106 0.00000 -0.02464 -0.02498 -1.14752 D37 2.98317 -0.00082 0.00000 -0.02389 -0.02424 2.95893 D38 -0.97259 -0.00276 0.00000 -0.03643 -0.03630 -1.00889 D39 -3.01836 -0.00136 0.00000 -0.02330 -0.02331 -3.04167 D40 1.08735 -0.00112 0.00000 -0.02256 -0.02257 1.06478 D41 3.07838 0.00072 0.00000 0.01362 0.01418 3.09256 D42 1.03260 0.00212 0.00000 0.02674 0.02717 1.05978 D43 -1.14487 0.00236 0.00000 0.02748 0.02791 -1.11696 D44 -1.16663 -0.00028 0.00000 -0.00073 -0.00069 -1.16732 D45 -3.12293 -0.00066 0.00000 -0.00123 -0.00091 -3.12385 D46 0.97953 0.00000 0.00000 0.00487 0.00483 0.98436 D47 0.62061 0.00078 0.00000 0.01653 0.01617 0.63678 D48 -1.33569 0.00040 0.00000 0.01603 0.01595 -1.31974 D49 2.76677 0.00106 0.00000 0.02213 0.02169 2.78846 D50 2.83408 0.00030 0.00000 0.00630 0.00646 2.84054 D51 0.87778 -0.00008 0.00000 0.00580 0.00623 0.88401 D52 -1.30294 0.00058 0.00000 0.01189 0.01197 -1.29097 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13478 -0.00018 0.00000 0.00061 0.00064 2.13542 D55 -2.09162 -0.00034 0.00000 -0.00366 -0.00395 -2.09557 D56 2.09162 0.00034 0.00000 0.00366 0.00395 2.09557 D57 -2.05678 0.00016 0.00000 0.00427 0.00458 -2.05220 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13478 0.00018 0.00000 -0.00061 -0.00064 -2.13542 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.05678 -0.00016 0.00000 -0.00427 -0.00458 2.05220 D62 2.14985 -0.00045 0.00000 -0.04398 -0.04480 2.10506 D63 -0.96473 -0.00038 0.00000 -0.04288 -0.04330 -1.00804 D64 0.19757 -0.00056 0.00000 -0.04462 -0.04542 0.15215 D65 -2.91702 -0.00049 0.00000 -0.04353 -0.04392 -2.96094 D66 -1.91731 -0.00099 0.00000 -0.04814 -0.04860 -1.96591 D67 1.25129 -0.00093 0.00000 -0.04704 -0.04710 1.20418 D68 -2.14985 0.00045 0.00000 0.04398 0.04480 -2.10506 D69 0.96473 0.00038 0.00000 0.04288 0.04330 1.00804 D70 -0.19757 0.00056 0.00000 0.04462 0.04542 -0.15215 D71 2.91702 0.00049 0.00000 0.04353 0.04392 2.96094 D72 1.91731 0.00099 0.00000 0.04814 0.04860 1.96591 D73 -1.25129 0.00093 0.00000 0.04704 0.04710 -1.20418 D74 0.34730 -0.00380 0.00000 -0.08639 -0.08584 0.26146 D75 -2.76760 -0.00427 0.00000 -0.08731 -0.08635 -2.85395 D76 -0.34730 0.00380 0.00000 0.08639 0.08584 -0.26146 D77 2.76760 0.00427 0.00000 0.08731 0.08635 2.85395 Item Value Threshold Converged? Maximum Force 0.022704 0.000450 NO RMS Force 0.005730 0.000300 NO Maximum Displacement 0.109344 0.001800 NO RMS Displacement 0.025587 0.001200 NO Predicted change in Energy=-8.641019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013134 -0.021906 0.018390 2 6 0 -0.012864 -0.013460 1.548347 3 6 0 1.264568 -0.013460 1.954256 4 6 0 2.147921 -0.021906 0.705074 5 6 0 1.258747 -0.876179 -0.240473 6 1 0 1.149999 -1.907343 0.101766 7 1 0 1.592067 -0.886197 -1.289462 8 6 0 1.981381 1.379247 0.047059 9 6 0 0.502685 1.379247 -0.422803 10 1 0 -0.095530 2.196614 -0.006123 11 6 0 0.604525 1.577569 -1.930276 12 8 0 1.907208 1.874603 -2.281236 13 6 0 2.768374 1.577569 -1.242704 14 8 0 3.951116 1.478135 -1.417625 15 8 0 -0.260314 1.478135 -2.755824 16 1 0 2.229354 2.196614 0.732618 17 1 0 3.180737 -0.348974 0.841699 18 1 0 1.630494 0.047098 2.974225 19 1 0 -0.900427 0.047098 2.170014 20 1 0 -0.935379 -0.348974 -0.466214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529980 0.000000 3 C 2.319519 1.340371 0.000000 4 C 2.267530 2.319519 1.529980 0.000000 5 C 1.553857 2.358209 2.358209 1.553857 0.000000 6 H 2.216912 2.651724 2.651724 2.216912 1.091903 7 H 2.243690 3.375001 3.375001 2.243690 1.100718 8 C 2.437650 2.858410 2.467965 1.556904 2.385754 9 C 1.556904 2.467965 2.858410 2.437650 2.385754 10 H 2.220185 2.703264 3.252288 3.234302 3.366162 11 C 2.595596 3.874707 4.249307 3.447529 3.050298 12 O 3.545805 4.681576 4.681576 3.545805 3.485974 13 C 3.447529 4.249307 3.874707 2.595596 3.050298 14 O 4.475214 5.170587 4.562014 3.163461 3.765280 15 O 3.163461 4.562014 5.170587 4.475214 3.765280 16 H 3.234302 3.252288 2.703264 2.220185 3.366162 17 H 3.314457 3.288010 2.240994 1.091948 2.267838 18 H 3.382785 2.176562 1.085314 2.328420 3.365251 19 H 2.328420 1.085314 2.176562 3.382785 3.365251 20 H 1.091948 2.240994 3.288010 3.314457 2.267838 6 7 8 9 10 6 H 0.000000 7 H 1.781482 0.000000 8 C 3.390555 2.658964 0.000000 9 C 3.390555 2.658964 1.551551 0.000000 10 H 4.290157 3.741480 2.232594 1.095250 0.000000 11 C 4.070791 2.730573 2.417626 1.523869 2.139078 12 O 4.533781 2.950415 2.381561 2.381561 3.048079 13 C 4.070791 2.730573 1.523869 2.417626 3.180298 14 O 4.649329 3.342395 2.456610 3.590422 4.345560 15 O 4.649329 3.342395 3.590422 2.456610 2.846792 16 H 4.290157 3.741480 1.095250 2.232594 2.439431 17 H 2.664566 2.711887 2.248701 3.428947 4.234708 18 H 3.507383 4.364807 3.235126 3.819211 4.059810 19 H 3.507383 4.364807 3.819211 3.235126 3.162887 20 H 2.664566 2.711887 3.428947 2.248701 2.719751 11 12 13 14 15 11 C 0.000000 12 O 1.381443 0.000000 13 C 2.270462 1.381443 0.000000 14 O 3.387089 2.254013 1.199735 0.000000 15 O 1.199735 2.254013 3.387089 4.418928 0.000000 16 H 3.180298 3.048079 2.139078 2.846792 4.345560 17 H 4.246444 4.039665 2.868161 3.006053 5.302956 18 H 5.239187 5.571015 4.628131 5.169284 6.201329 19 H 4.628131 5.571015 5.239187 6.201329 5.169284 20 H 2.868161 4.039665 4.246444 5.302956 3.006053 16 17 18 19 20 16 H 0.000000 17 H 2.719751 0.000000 18 H 3.162887 2.666044 0.000000 19 H 4.059810 4.310127 2.655620 0.000000 20 H 4.234708 4.318917 4.310127 2.666044 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.308265 1.196528 1.133765 2 6 0 -0.377324 2.483346 0.670185 3 6 0 -0.377324 2.483346 -0.670185 4 6 0 0.308265 1.196528 -1.133765 5 6 0 1.358400 1.034462 0.000000 6 1 0 2.104240 1.831942 0.000000 7 1 0 1.879177 0.064734 0.000000 8 6 0 -0.663919 0.034353 -0.775776 9 6 0 -0.663919 0.034353 0.775776 10 1 0 -1.656453 0.166132 1.219716 11 6 0 -0.156959 -1.357035 1.135231 12 8 0 -0.080876 -2.140519 0.000000 13 6 0 -0.156959 -1.357035 -1.135231 14 8 0 0.175182 -1.775449 -2.209464 15 8 0 0.175182 -1.775449 2.209464 16 1 0 -1.656453 0.166132 -1.219716 17 1 0 0.682714 1.187028 -2.159459 18 1 0 -0.831494 3.217625 -1.327810 19 1 0 -0.831494 3.217625 1.327810 20 1 0 0.682714 1.187028 2.159459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6038558 1.0189821 0.7228947 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.9386270812 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.65D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003286 Ang= 0.38 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.423178554 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0090 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 -0.000522354 -0.007732768 0.000785838 2 6 0.001601040 -0.000249362 -0.001150930 3 6 -0.000643036 -0.000249362 -0.001863994 4 6 -0.000027061 -0.007732768 0.000943220 5 6 -0.000084452 -0.000007950 0.000265778 6 1 -0.000210558 -0.000292375 0.000662643 7 1 -0.000582053 0.000681176 0.001831772 8 6 -0.002365538 0.007072146 -0.001490429 9 6 0.002791976 0.007072146 0.000148393 10 1 -0.000596317 -0.001133348 -0.000907862 11 6 -0.013038953 -0.002774365 0.000309481 12 8 0.002157167 -0.002749276 -0.006788793 13 6 0.010468756 -0.002774365 0.007779153 14 8 -0.002436883 0.002973639 0.000574105 15 8 0.001658530 0.002973639 0.001875439 16 1 0.001010986 -0.001133348 -0.000397135 17 1 0.000138669 0.002338457 -0.000693220 18 1 0.000537197 0.000689813 -0.000510441 19 1 -0.000144026 0.000689813 -0.000726902 20 1 0.000286911 0.002338457 -0.000646115 ------------------------------------------------------------------- Cartesian Forces: Max 0.013038953 RMS 0.003446718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007184546 RMS 0.001381716 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.76D-03 DEPred=-8.64D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0536D+00 Trust test= 1.01D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00885 0.00951 0.01188 0.01514 Eigenvalues --- 0.01611 0.01621 0.01895 0.02918 0.02979 Eigenvalues --- 0.03726 0.04241 0.04506 0.04717 0.04727 Eigenvalues --- 0.05364 0.05374 0.05522 0.05762 0.06759 Eigenvalues --- 0.06973 0.07702 0.07921 0.09722 0.11448 Eigenvalues --- 0.11485 0.15905 0.15921 0.17160 0.20952 Eigenvalues --- 0.22493 0.23158 0.24599 0.24653 0.24989 Eigenvalues --- 0.26061 0.27477 0.27674 0.29605 0.30780 Eigenvalues --- 0.30986 0.31797 0.31927 0.31970 0.31994 Eigenvalues --- 0.32038 0.33115 0.33462 0.34585 0.44720 Eigenvalues --- 0.50092 0.51812 0.97949 0.99173 RFO step: Lambda=-2.67636336D-03 EMin= 4.78004935D-03 Quartic linear search produced a step of 0.15731. Iteration 1 RMS(Cart)= 0.02483693 RMS(Int)= 0.00099735 Iteration 2 RMS(Cart)= 0.00126251 RMS(Int)= 0.00026911 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00026910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026910 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89124 -0.00220 0.00465 -0.00866 -0.00396 2.88728 R2 2.93636 -0.00020 0.00225 -0.00373 -0.00149 2.93487 R3 2.94212 0.00402 0.00498 0.01395 0.01891 2.96103 R4 2.06348 -0.00066 -0.00696 0.00014 -0.00682 2.05666 R5 2.53293 -0.00108 0.00116 -0.00061 0.00069 2.53363 R6 2.05095 -0.00026 -0.00496 0.00086 -0.00410 2.04685 R7 2.89124 -0.00220 0.00465 -0.00866 -0.00396 2.88728 R8 2.05095 -0.00026 -0.00496 0.00086 -0.00410 2.04685 R9 2.93636 -0.00020 0.00225 -0.00373 -0.00149 2.93487 R10 2.94212 0.00402 0.00498 0.01395 0.01891 2.96103 R11 2.06348 -0.00066 -0.00696 0.00014 -0.00682 2.05666 R12 2.06340 0.00050 -0.00754 0.00447 -0.00307 2.06032 R13 2.08006 -0.00193 -0.00436 -0.00528 -0.00964 2.07041 R14 2.93201 0.00127 0.00227 -0.00252 -0.00035 2.93166 R15 2.87969 -0.00125 0.00346 -0.00704 -0.00357 2.87613 R16 2.06972 -0.00087 -0.00630 -0.00084 -0.00714 2.06258 R17 2.06972 -0.00087 -0.00630 -0.00084 -0.00714 2.06258 R18 2.87969 -0.00125 0.00346 -0.00704 -0.00357 2.87613 R19 2.61055 0.00718 0.00501 0.01664 0.02162 2.63217 R20 2.26717 -0.00273 -0.00355 -0.00200 -0.00555 2.26163 R21 2.61055 0.00718 0.00501 0.01664 0.02162 2.63217 R22 2.26717 -0.00273 -0.00355 -0.00200 -0.00555 2.26163 A1 1.74110 -0.00060 0.00385 -0.00645 -0.00262 1.73848 A2 1.85287 -0.00052 -0.00028 -0.01093 -0.01126 1.84161 A3 2.03263 0.00061 0.00269 0.00799 0.01028 2.04292 A4 1.74810 0.00088 -0.00412 0.01363 0.00944 1.75754 A5 2.04060 0.00081 0.00395 0.01175 0.01553 2.05613 A6 2.00823 -0.00115 -0.00569 -0.01536 -0.02093 1.98730 A7 1.87863 0.00046 0.00003 0.00063 0.00062 1.87925 A8 2.18090 -0.00094 -0.00079 -0.00551 -0.00644 2.17446 A9 2.22173 0.00046 0.00057 0.00362 0.00402 2.22575 A10 1.87863 0.00046 0.00003 0.00063 0.00062 1.87925 A11 2.22173 0.00046 0.00057 0.00362 0.00402 2.22575 A12 2.18090 -0.00094 -0.00079 -0.00551 -0.00644 2.17446 A13 1.74110 -0.00060 0.00385 -0.00645 -0.00262 1.73848 A14 1.85287 -0.00052 -0.00028 -0.01093 -0.01126 1.84161 A15 2.03263 0.00061 0.00269 0.00799 0.01028 2.04292 A16 1.74810 0.00088 -0.00412 0.01363 0.00944 1.75754 A17 2.04060 0.00081 0.00395 0.01175 0.01553 2.05613 A18 2.00823 -0.00115 -0.00569 -0.01536 -0.02093 1.98730 A19 1.63561 0.00022 0.00042 0.00152 0.00193 1.63754 A20 1.96650 0.00007 -0.00160 0.00023 -0.00133 1.96516 A21 1.99505 -0.00040 0.00133 -0.00449 -0.00320 1.99185 A22 1.96650 0.00007 -0.00160 0.00023 -0.00133 1.96516 A23 1.99505 -0.00040 0.00133 -0.00449 -0.00320 1.99185 A24 1.89681 0.00039 0.00009 0.00594 0.00604 1.90285 A25 1.80281 -0.00052 -0.00008 -0.00110 -0.00115 1.80165 A26 2.00380 -0.00178 0.00065 -0.01453 -0.01358 1.99022 A27 1.96369 0.00088 -0.00028 0.00057 0.00019 1.96388 A28 1.80892 0.00214 -0.00018 0.01109 0.01046 1.81938 A29 1.98814 -0.00019 0.00088 0.00703 0.00802 1.99616 A30 1.89202 -0.00046 -0.00088 -0.00201 -0.00293 1.88909 A31 1.80281 -0.00052 -0.00008 -0.00110 -0.00115 1.80165 A32 1.96369 0.00088 -0.00028 0.00057 0.00019 1.96388 A33 2.00380 -0.00178 0.00065 -0.01453 -0.01358 1.99022 A34 1.98814 -0.00019 0.00088 0.00703 0.00802 1.99616 A35 1.80892 0.00214 -0.00018 0.01109 0.01046 1.81938 A36 1.89202 -0.00046 -0.00088 -0.00201 -0.00293 1.88909 A37 1.92018 -0.00223 0.00420 -0.00926 -0.00641 1.91378 A38 2.24176 0.00158 0.00613 0.00409 0.01059 2.25236 A39 2.12089 0.00065 -0.01033 0.00609 -0.00387 2.11702 A40 1.92903 0.00058 -0.00364 0.01941 0.01394 1.94297 A41 1.92018 -0.00223 0.00420 -0.00926 -0.00641 1.91378 A42 2.24176 0.00158 0.00613 0.00409 0.01059 2.25236 A43 2.12089 0.00065 -0.01033 0.00609 -0.00387 2.11702 D1 0.58890 -0.00001 -0.00336 0.00386 0.00042 0.58932 D2 -2.61520 -0.00036 -0.00731 -0.01648 -0.02382 -2.63902 D3 -1.22032 -0.00062 -0.00020 -0.00583 -0.00601 -1.22633 D4 1.85876 -0.00097 -0.00415 -0.02617 -0.03025 1.82851 D5 2.80159 0.00093 0.00570 0.01854 0.02434 2.82593 D6 -0.40251 0.00058 0.00175 -0.00180 0.00010 -0.40241 D7 -0.88526 0.00006 0.00597 -0.00782 -0.00180 -0.88706 D8 1.14752 0.00026 0.00393 -0.00673 -0.00271 1.14482 D9 -2.95893 0.00052 0.00381 -0.00208 0.00183 -2.95710 D10 1.00889 -0.00042 0.00571 -0.01753 -0.01195 0.99694 D11 3.04167 -0.00022 0.00367 -0.01644 -0.01285 3.02882 D12 -1.06478 0.00005 0.00355 -0.01179 -0.00832 -1.07310 D13 -3.09256 -0.00074 -0.00223 -0.01997 -0.02229 -3.11485 D14 -1.05978 -0.00054 -0.00427 -0.01889 -0.02320 -1.08298 D15 1.11696 -0.00028 -0.00439 -0.01423 -0.01867 1.09829 D16 1.16732 -0.00010 0.00011 0.00392 0.00403 1.17134 D17 -0.98436 -0.00002 -0.00076 -0.00424 -0.00509 -0.98945 D18 3.12385 0.00134 0.00014 0.01000 0.00974 3.13358 D19 -0.63678 0.00037 -0.00254 0.00896 0.00655 -0.63023 D20 -2.78846 0.00045 -0.00341 0.00080 -0.00256 -2.79102 D21 1.31974 0.00181 -0.00251 0.01504 0.01227 1.33201 D22 -2.84054 -0.00062 -0.00102 -0.00663 -0.00741 -2.84794 D23 1.29097 -0.00054 -0.00188 -0.01479 -0.01652 1.27445 D24 -0.88401 0.00083 -0.00098 -0.00055 -0.00169 -0.88570 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.07719 -0.00042 -0.00411 -0.02138 -0.02566 3.05153 D27 -3.07719 0.00042 0.00411 0.02138 0.02566 -3.05153 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58890 0.00001 0.00336 -0.00386 -0.00042 -0.58932 D30 1.22032 0.00062 0.00020 0.00583 0.00601 1.22633 D31 -2.80159 -0.00093 -0.00570 -0.01854 -0.02434 -2.82593 D32 2.61520 0.00036 0.00731 0.01648 0.02382 2.63902 D33 -1.85876 0.00097 0.00415 0.02617 0.03025 -1.82851 D34 0.40251 -0.00058 -0.00175 0.00180 -0.00010 0.40241 D35 0.88526 -0.00006 -0.00597 0.00782 0.00180 0.88706 D36 -1.14752 -0.00026 -0.00393 0.00673 0.00271 -1.14482 D37 2.95893 -0.00052 -0.00381 0.00208 -0.00183 2.95710 D38 -1.00889 0.00042 -0.00571 0.01753 0.01195 -0.99694 D39 -3.04167 0.00022 -0.00367 0.01644 0.01285 -3.02882 D40 1.06478 -0.00005 -0.00355 0.01179 0.00832 1.07310 D41 3.09256 0.00074 0.00223 0.01997 0.02229 3.11485 D42 1.05978 0.00054 0.00427 0.01889 0.02320 1.08298 D43 -1.11696 0.00028 0.00439 0.01423 0.01867 -1.09829 D44 -1.16732 0.00010 -0.00011 -0.00392 -0.00403 -1.17134 D45 -3.12385 -0.00134 -0.00014 -0.01000 -0.00974 -3.13358 D46 0.98436 0.00002 0.00076 0.00424 0.00509 0.98945 D47 0.63678 -0.00037 0.00254 -0.00896 -0.00655 0.63023 D48 -1.31974 -0.00181 0.00251 -0.01504 -0.01227 -1.33201 D49 2.78846 -0.00045 0.00341 -0.00080 0.00256 2.79102 D50 2.84054 0.00062 0.00102 0.00663 0.00741 2.84794 D51 0.88401 -0.00083 0.00098 0.00055 0.00169 0.88570 D52 -1.29097 0.00054 0.00188 0.01479 0.01652 -1.27445 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13542 0.00062 0.00010 0.00390 0.00398 2.13939 D55 -2.09557 0.00131 -0.00062 0.01198 0.01124 -2.08433 D56 2.09557 -0.00131 0.00062 -0.01198 -0.01124 2.08433 D57 -2.05220 -0.00069 0.00072 -0.00808 -0.00726 -2.05946 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13542 -0.00062 -0.00010 -0.00390 -0.00398 -2.13939 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.05220 0.00069 -0.00072 0.00808 0.00726 2.05946 D62 2.10506 -0.00100 -0.00705 -0.04853 -0.05585 2.04920 D63 -1.00804 -0.00100 -0.00681 -0.08602 -0.09309 -1.10112 D64 0.15215 -0.00086 -0.00714 -0.04733 -0.05453 0.09762 D65 -2.96094 -0.00085 -0.00691 -0.08482 -0.09177 -3.05271 D66 -1.96591 -0.00157 -0.00764 -0.06048 -0.06810 -2.03401 D67 1.20418 -0.00156 -0.00741 -0.09796 -0.10533 1.09885 D68 -2.10506 0.00100 0.00705 0.04853 0.05585 -2.04920 D69 1.00804 0.00100 0.00681 0.08602 0.09309 1.10112 D70 -0.15215 0.00086 0.00714 0.04733 0.05453 -0.09762 D71 2.96094 0.00085 0.00691 0.08482 0.09177 3.05271 D72 1.96591 0.00157 0.00764 0.06048 0.06810 2.03401 D73 -1.20418 0.00156 0.00741 0.09796 0.10533 -1.09885 D74 0.26146 -0.00153 -0.01350 -0.07957 -0.09319 0.16827 D75 -2.85395 -0.00155 -0.01358 -0.11400 -0.12731 -2.98126 D76 -0.26146 0.00153 0.01350 0.07957 0.09319 -0.16827 D77 2.85395 0.00155 0.01358 0.11400 0.12731 2.98126 Item Value Threshold Converged? Maximum Force 0.007185 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.148860 0.001800 NO RMS Displacement 0.024596 0.001200 NO Predicted change in Energy=-1.691589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012296 -0.036254 0.014275 2 6 0 -0.011057 -0.018713 1.542057 3 6 0 1.266724 -0.018713 1.948077 4 6 0 2.149612 -0.036254 0.701230 5 6 0 1.257362 -0.894911 -0.236115 6 1 0 1.145488 -1.920693 0.115961 7 1 0 1.589120 -0.909837 -1.280187 8 6 0 1.980916 1.378073 0.048220 9 6 0 0.502394 1.378073 -0.421587 10 1 0 -0.101379 2.188202 -0.008726 11 6 0 0.588513 1.568817 -1.929111 12 8 0 1.912430 1.795829 -2.297671 13 6 0 2.780777 1.568817 -1.232510 14 8 0 3.967029 1.552049 -1.390170 15 8 0 -0.289156 1.552049 -2.742591 16 1 0 2.235632 2.188202 0.733869 17 1 0 3.186498 -0.339453 0.833200 18 1 0 1.636728 0.068849 2.962293 19 1 0 -0.898629 0.068849 2.156673 20 1 0 -0.935177 -0.339453 -0.476479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527883 0.000000 3 C 2.318575 1.340737 0.000000 4 C 2.268426 2.318575 1.527883 0.000000 5 C 1.553068 2.353403 2.353403 1.553068 0.000000 6 H 2.214027 2.643648 2.643648 2.214027 1.090276 7 H 2.236808 3.364480 3.364480 2.236808 1.095615 8 C 2.444252 2.854911 2.463846 1.566908 2.402256 9 C 1.566908 2.463846 2.854911 2.444252 2.402256 10 H 2.226358 2.698807 3.251346 3.243332 3.376902 11 C 2.591133 3.863773 4.244150 3.454269 3.063258 12 O 3.522243 4.662175 4.662175 3.522243 3.452421 13 C 3.454269 4.244150 3.863773 2.591133 3.063258 14 O 4.508902 5.185597 4.571962 3.193691 3.829067 15 O 3.193691 4.571962 5.185597 4.508902 3.829067 16 H 3.243332 3.251346 2.698807 2.226358 3.376902 17 H 3.315849 3.290853 2.243069 1.088337 2.274541 18 H 3.379517 2.177138 1.083145 2.320884 3.361929 19 H 2.320884 1.083145 2.177138 3.379517 3.361929 20 H 1.088337 2.243069 3.290853 3.315849 2.274541 6 7 8 9 10 6 H 0.000000 7 H 1.779851 0.000000 8 C 3.403584 2.674453 0.000000 9 C 3.403584 2.674453 1.551369 0.000000 10 H 4.295724 3.751299 2.235062 1.091469 0.000000 11 C 4.082795 2.750643 2.425903 1.521982 2.132479 12 O 4.497372 2.908682 2.383782 2.383782 3.073866 13 C 4.082795 2.750643 1.521982 2.425903 3.191881 14 O 4.721171 3.424533 2.458430 3.601682 4.343388 15 O 4.721171 3.424533 3.601682 2.458430 2.813178 16 H 4.295724 3.751299 1.091469 2.235062 2.452156 17 H 2.679640 2.709863 2.240428 3.424734 4.231786 18 H 3.507306 4.354162 3.213153 3.801502 4.042230 19 H 3.507306 4.354162 3.801502 3.213153 3.133084 20 H 2.679640 2.709863 3.424734 2.240428 2.702416 11 12 13 14 15 11 C 0.000000 12 O 1.392885 0.000000 13 C 2.300277 1.392885 0.000000 14 O 3.421273 2.259284 1.196801 0.000000 15 O 1.196801 2.259284 3.421273 4.465887 0.000000 16 H 3.191881 3.073866 2.132479 2.813178 4.343388 17 H 4.245160 3.998129 2.841349 3.021653 5.333313 18 H 5.222498 5.543076 4.599470 5.155009 6.201178 19 H 4.599470 5.543076 5.222498 6.201178 5.155009 20 H 2.841349 3.998129 4.245160 5.333313 3.021653 16 17 18 19 20 16 H 0.000000 17 H 2.702416 0.000000 18 H 3.133084 2.664870 0.000000 19 H 4.042230 4.313532 2.660274 0.000000 20 H 4.231786 4.324750 4.313532 2.664870 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.316649 1.200481 1.134213 2 6 0 -0.384552 2.476252 0.670369 3 6 0 -0.384552 2.476252 -0.670369 4 6 0 0.316649 1.200481 -1.134213 5 6 0 1.367605 1.055317 0.000000 6 1 0 2.098414 1.864403 0.000000 7 1 0 1.896840 0.096004 0.000000 8 6 0 -0.661811 0.030322 -0.775684 9 6 0 -0.661811 0.030322 0.775684 10 1 0 -1.647909 0.157055 1.226078 11 6 0 -0.140968 -1.349872 1.150139 12 8 0 0.013119 -2.120305 0.000000 13 6 0 -0.140968 -1.349872 -1.150139 14 8 0 0.113832 -1.791394 -2.232943 15 8 0 0.113832 -1.791394 2.232943 16 1 0 -1.647909 0.157055 -1.226078 17 1 0 0.672770 1.177274 -2.162375 18 1 0 -0.864344 3.188790 -1.330137 19 1 0 -0.864344 3.188790 1.330137 20 1 0 0.672770 1.177274 2.162375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5836027 1.0202960 0.7189536 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 712.7989052827 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.67D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001440 Ang= -0.16 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.425145455 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0090 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 0.002192643 -0.002570000 0.002775579 2 6 0.001674816 0.000025416 -0.001346784 3 6 -0.000590228 0.000025416 -0.002066511 4 6 -0.003392616 -0.002570000 0.001000840 5 6 0.000072067 0.003542401 -0.000226801 6 1 -0.000247554 -0.001198247 0.000779075 7 1 0.000385330 0.000086359 -0.001212667 8 6 -0.002905695 0.000847429 -0.003379361 9 6 0.004323401 0.000847429 -0.001082286 10 1 -0.001762776 0.000042550 0.000532794 11 6 -0.000053599 0.002825894 0.001809770 12 8 0.000643792 -0.005147134 -0.002026071 13 6 -0.001000880 0.002825894 0.001508767 14 8 0.000820422 0.000169336 0.000452103 15 8 -0.000930910 0.000169336 -0.000104390 16 1 0.001131911 0.000042550 0.001452593 17 1 0.001697561 -0.000268321 0.000095916 18 1 0.000426152 0.000286006 0.001202793 19 1 -0.001042273 0.000286006 0.000736194 20 1 -0.001441566 -0.000268321 -0.000901555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005147134 RMS 0.001714909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205908 RMS 0.000621113 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.97D-03 DEPred=-1.69D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 8.4853D-01 1.1384D+00 Trust test= 1.16D+00 RLast= 3.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00713 0.00944 0.01129 0.01218 Eigenvalues --- 0.01626 0.01667 0.01910 0.02960 0.02979 Eigenvalues --- 0.03732 0.04336 0.04514 0.04585 0.04768 Eigenvalues --- 0.05332 0.05375 0.05532 0.05738 0.06722 Eigenvalues --- 0.07139 0.07812 0.08082 0.09784 0.11481 Eigenvalues --- 0.11621 0.15819 0.15919 0.17084 0.20826 Eigenvalues --- 0.22745 0.23160 0.24624 0.24999 0.25154 Eigenvalues --- 0.26684 0.27561 0.27670 0.29717 0.30792 Eigenvalues --- 0.31422 0.31913 0.31927 0.31993 0.32038 Eigenvalues --- 0.32401 0.33047 0.33462 0.34804 0.45270 Eigenvalues --- 0.50272 0.51607 0.98466 0.99173 RFO step: Lambda=-1.69691710D-03 EMin= 4.72743785D-03 Quartic linear search produced a step of 0.47153. Iteration 1 RMS(Cart)= 0.02761130 RMS(Int)= 0.00273256 Iteration 2 RMS(Cart)= 0.00231676 RMS(Int)= 0.00114874 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00114868 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114868 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88728 -0.00086 -0.00187 -0.00448 -0.00612 2.88116 R2 2.93487 -0.00121 -0.00070 -0.00688 -0.00777 2.92710 R3 2.96103 0.00136 0.00891 0.00970 0.01851 2.97953 R4 2.05666 0.00170 -0.00322 0.00622 0.00300 2.05966 R5 2.53363 -0.00084 0.00033 -0.00278 -0.00171 2.53192 R6 2.04685 0.00130 -0.00193 0.00462 0.00269 2.04954 R7 2.88728 -0.00086 -0.00187 -0.00448 -0.00612 2.88116 R8 2.04685 0.00130 -0.00193 0.00462 0.00269 2.04954 R9 2.93487 -0.00121 -0.00070 -0.00688 -0.00777 2.92710 R10 2.96103 0.00136 0.00891 0.00970 0.01851 2.97953 R11 2.05666 0.00170 -0.00322 0.00622 0.00300 2.05966 R12 2.06032 0.00140 -0.00145 0.00528 0.00383 2.06415 R13 2.07041 0.00127 -0.00455 0.00424 -0.00030 2.07011 R14 2.93166 -0.00221 -0.00016 -0.00984 -0.01038 2.92128 R15 2.87613 -0.00077 -0.00168 -0.00401 -0.00566 2.87046 R16 2.06258 0.00121 -0.00337 0.00408 0.00071 2.06329 R17 2.06258 0.00121 -0.00337 0.00408 0.00071 2.06329 R18 2.87613 -0.00077 -0.00168 -0.00401 -0.00566 2.87046 R19 2.63217 0.00050 0.01020 0.00491 0.01501 2.64718 R20 2.26163 0.00075 -0.00261 0.00019 -0.00242 2.25920 R21 2.63217 0.00050 0.01020 0.00491 0.01501 2.64718 R22 2.26163 0.00075 -0.00261 0.00019 -0.00242 2.25920 A1 1.73848 0.00038 -0.00124 0.00956 0.00828 1.74676 A2 1.84161 -0.00002 -0.00531 -0.00169 -0.00734 1.83428 A3 2.04292 -0.00002 0.00485 0.00175 0.00654 2.04945 A4 1.75754 -0.00028 0.00445 -0.00564 -0.00121 1.75633 A5 2.05613 0.00005 0.00732 0.00188 0.00892 2.06505 A6 1.98730 -0.00009 -0.00987 -0.00559 -0.01522 1.97209 A7 1.87925 -0.00007 0.00029 -0.00132 -0.00113 1.87812 A8 2.17446 0.00004 -0.00304 -0.00015 -0.00329 2.17117 A9 2.22575 0.00003 0.00190 0.00077 0.00254 2.22829 A10 1.87925 -0.00007 0.00029 -0.00132 -0.00113 1.87812 A11 2.22575 0.00003 0.00190 0.00077 0.00254 2.22829 A12 2.17446 0.00004 -0.00304 -0.00015 -0.00329 2.17117 A13 1.73848 0.00038 -0.00124 0.00956 0.00828 1.74676 A14 1.84161 -0.00002 -0.00531 -0.00169 -0.00734 1.83428 A15 2.04292 -0.00002 0.00485 0.00175 0.00654 2.04945 A16 1.75754 -0.00028 0.00445 -0.00564 -0.00121 1.75633 A17 2.05613 0.00005 0.00732 0.00188 0.00892 2.06505 A18 1.98730 -0.00009 -0.00987 -0.00559 -0.01522 1.97209 A19 1.63754 0.00000 0.00091 -0.00134 -0.00014 1.63740 A20 1.96516 -0.00028 -0.00063 -0.00309 -0.00367 1.96150 A21 1.99185 0.00019 -0.00151 0.00139 -0.00035 1.99150 A22 1.96516 -0.00028 -0.00063 -0.00309 -0.00367 1.96150 A23 1.99185 0.00019 -0.00151 0.00139 -0.00035 1.99150 A24 1.90285 0.00014 0.00285 0.00376 0.00667 1.90952 A25 1.80165 -0.00003 -0.00054 -0.00127 -0.00167 1.79998 A26 1.99022 -0.00052 -0.00640 -0.01075 -0.01598 1.97424 A27 1.96388 -0.00019 0.00009 -0.00923 -0.00957 1.95431 A28 1.81938 0.00038 0.00493 0.00563 0.00853 1.82791 A29 1.99616 0.00020 0.00378 0.01264 0.01685 2.01301 A30 1.88909 0.00018 -0.00138 0.00406 0.00283 1.89192 A31 1.80165 -0.00003 -0.00054 -0.00127 -0.00167 1.79998 A32 1.96388 -0.00019 0.00009 -0.00923 -0.00957 1.95431 A33 1.99022 -0.00052 -0.00640 -0.01075 -0.01598 1.97424 A34 1.99616 0.00020 0.00378 0.01264 0.01685 2.01301 A35 1.81938 0.00038 0.00493 0.00563 0.00853 1.82791 A36 1.88909 0.00018 -0.00138 0.00406 0.00283 1.89192 A37 1.91378 0.00021 -0.00302 0.00540 -0.00433 1.90944 A38 2.25236 -0.00068 0.00499 -0.00419 0.00186 2.25421 A39 2.11702 0.00048 -0.00182 -0.00033 -0.00111 2.11591 A40 1.94297 -0.00087 0.00657 0.00771 0.00636 1.94933 A41 1.91378 0.00021 -0.00302 0.00540 -0.00433 1.90944 A42 2.25236 -0.00068 0.00499 -0.00419 0.00186 2.25421 A43 2.11702 0.00048 -0.00182 -0.00033 -0.00111 2.11591 D1 0.58932 -0.00025 0.00020 -0.00600 -0.00594 0.58339 D2 -2.63902 -0.00027 -0.01123 -0.01403 -0.02531 -2.66432 D3 -1.22633 -0.00008 -0.00284 -0.00272 -0.00553 -1.23186 D4 1.82851 -0.00009 -0.01427 -0.01075 -0.02490 1.80361 D5 2.82593 0.00009 0.01148 0.00498 0.01638 2.84231 D6 -0.40241 0.00007 0.00005 -0.00306 -0.00299 -0.40540 D7 -0.88706 0.00044 -0.00085 0.01137 0.01051 -0.87655 D8 1.14482 0.00005 -0.00128 0.00637 0.00532 1.15013 D9 -2.95710 0.00016 0.00086 0.01007 0.01109 -2.94601 D10 0.99694 0.00044 -0.00563 0.01068 0.00464 1.00158 D11 3.02882 0.00005 -0.00606 0.00568 -0.00055 3.02826 D12 -1.07310 0.00016 -0.00392 0.00938 0.00522 -1.06788 D13 -3.11485 0.00014 -0.01051 0.00033 -0.01048 -3.12533 D14 -1.08298 -0.00025 -0.01094 -0.00468 -0.01567 -1.09865 D15 1.09829 -0.00014 -0.00880 -0.00098 -0.00990 1.08839 D16 1.17134 0.00010 0.00190 0.00259 0.00461 1.17595 D17 -0.98945 -0.00001 -0.00240 -0.00681 -0.00944 -0.99889 D18 3.13358 0.00030 0.00459 0.00378 0.00674 3.14032 D19 -0.63023 -0.00020 0.00309 -0.00534 -0.00195 -0.63218 D20 -2.79102 -0.00032 -0.00121 -0.01474 -0.01600 -2.80702 D21 1.33201 0.00000 0.00578 -0.00415 0.00018 1.33219 D22 -2.84794 -0.00001 -0.00349 -0.00054 -0.00348 -2.85143 D23 1.27445 -0.00013 -0.00779 -0.00994 -0.01753 1.25692 D24 -0.88570 0.00019 -0.00080 0.00064 -0.00135 -0.88706 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.05153 -0.00002 -0.01210 -0.00840 -0.02058 3.03095 D27 -3.05153 0.00002 0.01210 0.00840 0.02058 -3.03095 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58932 0.00025 -0.00020 0.00600 0.00594 -0.58339 D30 1.22633 0.00008 0.00284 0.00272 0.00553 1.23186 D31 -2.82593 -0.00009 -0.01148 -0.00498 -0.01638 -2.84231 D32 2.63902 0.00027 0.01123 0.01403 0.02531 2.66432 D33 -1.82851 0.00009 0.01427 0.01075 0.02490 -1.80361 D34 0.40241 -0.00007 -0.00005 0.00306 0.00299 0.40540 D35 0.88706 -0.00044 0.00085 -0.01137 -0.01051 0.87655 D36 -1.14482 -0.00005 0.00128 -0.00637 -0.00532 -1.15013 D37 2.95710 -0.00016 -0.00086 -0.01007 -0.01109 2.94601 D38 -0.99694 -0.00044 0.00563 -0.01068 -0.00464 -1.00158 D39 -3.02882 -0.00005 0.00606 -0.00568 0.00055 -3.02826 D40 1.07310 -0.00016 0.00392 -0.00938 -0.00522 1.06788 D41 3.11485 -0.00014 0.01051 -0.00033 0.01048 3.12533 D42 1.08298 0.00025 0.01094 0.00468 0.01567 1.09865 D43 -1.09829 0.00014 0.00880 0.00098 0.00990 -1.08839 D44 -1.17134 -0.00010 -0.00190 -0.00259 -0.00461 -1.17595 D45 -3.13358 -0.00030 -0.00459 -0.00378 -0.00674 -3.14032 D46 0.98945 0.00001 0.00240 0.00681 0.00944 0.99889 D47 0.63023 0.00020 -0.00309 0.00534 0.00195 0.63218 D48 -1.33201 0.00000 -0.00578 0.00415 -0.00018 -1.33219 D49 2.79102 0.00032 0.00121 0.01474 0.01600 2.80702 D50 2.84794 0.00001 0.00349 0.00054 0.00348 2.85143 D51 0.88570 -0.00019 0.00080 -0.00064 0.00135 0.88706 D52 -1.27445 0.00013 0.00779 0.00994 0.01753 -1.25692 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13939 -0.00014 0.00187 -0.00510 -0.00341 2.13599 D55 -2.08433 0.00043 0.00530 0.01017 0.01497 -2.06937 D56 2.08433 -0.00043 -0.00530 -0.01017 -0.01497 2.06937 D57 -2.05946 -0.00057 -0.00342 -0.01527 -0.01837 -2.07783 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13939 0.00014 -0.00187 0.00510 0.00341 -2.13599 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.05946 0.00057 0.00342 0.01527 0.01837 2.07783 D62 2.04920 -0.00099 -0.02634 -0.09647 -0.12331 1.92589 D63 -1.10112 0.00019 -0.04389 0.02172 -0.02265 -1.12377 D64 0.09762 -0.00094 -0.02571 -0.09338 -0.11900 -0.02138 D65 -3.05271 0.00024 -0.04327 0.02481 -0.01834 -3.07104 D66 -2.03401 -0.00147 -0.03211 -0.11329 -0.14507 -2.17908 D67 1.09885 -0.00029 -0.04967 0.00490 -0.04441 1.05444 D68 -2.04920 0.00099 0.02634 0.09647 0.12331 -1.92589 D69 1.10112 -0.00019 0.04389 -0.02172 0.02265 1.12377 D70 -0.09762 0.00094 0.02571 0.09338 0.11900 0.02138 D71 3.05271 -0.00024 0.04327 -0.02481 0.01834 3.07104 D72 2.03401 0.00147 0.03211 0.11329 0.14507 2.17908 D73 -1.09885 0.00029 0.04967 -0.00490 0.04441 -1.05444 D74 0.16827 -0.00175 -0.04394 -0.16127 -0.20510 -0.03683 D75 -2.98126 -0.00069 -0.06003 -0.05387 -0.11382 -3.09508 D76 -0.16827 0.00175 0.04394 0.16127 0.20510 0.03683 D77 2.98126 0.00069 0.06003 0.05387 0.11382 3.09508 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.284215 0.001800 NO RMS Displacement 0.027555 0.001200 NO Predicted change in Energy=-1.175159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008423 -0.038842 0.012244 2 6 0 -0.008917 -0.023586 1.536812 3 6 0 1.268003 -0.023586 1.942559 4 6 0 2.147622 -0.038842 0.697336 5 6 0 1.261788 -0.885621 -0.250043 6 1 0 1.152623 -1.916727 0.093509 7 1 0 1.593527 -0.882989 -1.294055 8 6 0 1.975695 1.391047 0.055583 9 6 0 0.502407 1.391047 -0.412560 10 1 0 -0.119585 2.186910 0.001998 11 6 0 0.575655 1.575020 -1.918582 12 8 0 1.917646 1.645429 -2.314086 13 6 0 2.785198 1.575020 -1.216490 14 8 0 3.971664 1.572170 -1.363310 15 8 0 -0.308445 1.572170 -2.723332 16 1 0 2.244309 2.186910 0.753135 17 1 0 3.191398 -0.326151 0.823519 18 1 0 1.641634 0.080152 2.955440 19 1 0 -0.898680 0.080152 2.148244 20 1 0 -0.933590 -0.326151 -0.487214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524645 0.000000 3 C 2.314219 1.339833 0.000000 4 C 2.262273 2.314219 1.524645 0.000000 5 C 1.548956 2.355981 2.355981 1.548956 0.000000 6 H 2.209317 2.648826 2.648826 2.209317 1.092302 7 H 2.232765 3.364551 3.364551 2.232765 1.095453 8 C 2.446055 2.852001 2.462253 1.576701 2.405470 9 C 1.576701 2.462253 2.852001 2.446055 2.405470 10 H 2.228549 2.693361 3.252302 3.252336 3.378189 11 C 2.583367 3.851884 4.235952 3.452341 3.051156 12 O 3.458081 4.618081 4.618081 3.458081 3.331162 13 C 3.452341 4.235952 3.851884 2.583367 3.051156 14 O 4.508725 5.177081 4.559056 3.188848 3.824073 15 O 3.188848 4.559056 5.177081 4.508725 3.824073 16 H 3.252336 3.252302 2.693361 2.228549 3.378189 17 H 3.313543 3.292772 2.245717 1.089926 2.277924 18 H 3.376277 2.178895 1.084569 2.317156 3.369290 19 H 2.317156 1.084569 2.178895 3.376277 3.369290 20 H 1.089926 2.245717 3.292772 3.313543 2.277924 6 7 8 9 10 6 H 0.000000 7 H 1.785593 0.000000 8 C 3.408849 2.671856 0.000000 9 C 3.408849 2.671856 1.545877 0.000000 10 H 4.297292 3.746836 2.241978 1.091847 0.000000 11 C 4.071080 2.732747 2.427197 1.518984 2.132227 12 O 4.367005 2.745618 2.383991 2.383991 3.131734 13 C 4.071080 2.732747 1.518984 2.427197 3.208877 14 O 4.716112 3.418792 2.455597 3.601732 4.356637 15 O 4.716112 3.418792 3.601732 2.455597 2.800178 16 H 4.297292 3.746836 1.091847 2.241978 2.480364 17 H 2.686904 2.710605 2.239738 3.421598 4.237096 18 H 3.523819 4.357540 3.199876 3.789420 4.032758 19 H 3.523819 4.357540 3.789420 3.199876 3.106733 20 H 2.686904 2.710605 3.421598 2.239738 2.686523 11 12 13 14 15 11 C 0.000000 12 O 1.400829 0.000000 13 C 2.318408 1.400829 0.000000 14 O 3.441106 2.264582 1.195518 0.000000 15 O 1.195518 2.264582 3.441106 4.490990 0.000000 16 H 3.208877 3.131734 2.132227 2.800178 4.356637 17 H 4.239774 3.918436 2.817993 2.999109 5.332230 18 H 5.208361 5.504015 4.576829 5.129011 6.186871 19 H 4.576829 5.504015 5.208361 6.186871 5.129011 20 H 2.817993 3.918436 4.239774 5.332230 2.999109 16 17 18 19 20 16 H 0.000000 17 H 2.686523 0.000000 18 H 3.106733 2.666822 0.000000 19 H 4.032758 4.318417 2.665476 0.000000 20 H 4.237096 4.328227 4.318417 2.666822 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.324207 1.190450 1.131136 2 6 0 -0.364683 2.470000 0.669917 3 6 0 -0.364683 2.470000 -0.669917 4 6 0 0.324207 1.190450 -1.131136 5 6 0 1.368931 1.022092 0.000000 6 1 0 2.114358 1.820505 0.000000 7 1 0 1.875741 0.050927 0.000000 8 6 0 -0.681788 0.030426 -0.772938 9 6 0 -0.681788 0.030426 0.772938 10 1 0 -1.657643 0.177131 1.240182 11 6 0 -0.167276 -1.345579 1.159204 12 8 0 0.134457 -2.071888 0.000000 13 6 0 -0.167276 -1.345579 -1.159204 14 8 0 0.067276 -1.786284 -2.245495 15 8 0 0.067276 -1.786284 2.245495 16 1 0 -1.657643 0.177131 -1.240182 17 1 0 0.669617 1.150589 -2.164113 18 1 0 -0.852606 3.176321 -1.332738 19 1 0 -0.852606 3.176321 1.332738 20 1 0 0.669617 1.150589 2.164113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5699423 1.0328461 0.7236516 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.5420509738 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.69D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001923 Ang= 0.22 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.425571895 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0090 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 0.000380624 0.000763427 0.000111275 2 6 -0.000578754 0.000154939 -0.000944506 3 6 0.001017795 0.000154939 -0.000437196 4 6 -0.000375042 0.000763427 -0.000128841 5 6 -0.000069056 0.000694037 0.000217326 6 1 0.000025976 -0.000224868 -0.000081749 7 1 0.000139347 -0.000656174 -0.000438536 8 6 -0.000441065 0.004100947 -0.000340842 9 6 0.000556909 0.004100947 -0.000023731 10 1 -0.000635681 -0.000187214 0.001475737 11 6 0.008349137 -0.009335059 0.000869658 12 8 -0.000567839 0.004311179 0.001787038 13 6 -0.007319759 -0.009335059 -0.004109199 14 8 0.002455378 0.003630237 0.000430413 15 8 -0.002253468 0.003630237 -0.001065843 16 1 -0.000332748 -0.000187214 0.001571995 17 1 0.000345436 -0.000982852 0.000264590 18 1 -0.000155744 -0.000206512 0.000405070 19 1 -0.000106639 -0.000206512 0.000420673 20 1 -0.000434806 -0.000982852 0.000016665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009335059 RMS 0.002657012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256154 RMS 0.000844699 Search for a local minimum. Step number 4 out of a maximum of 120 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 3 4 DE= -4.26D-04 DEPred=-1.18D-03 R= 3.63D-01 Trust test= 3.63D-01 RLast= 4.78D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00472 0.00482 0.00959 0.01213 0.01617 Eigenvalues --- 0.01624 0.01921 0.02991 0.03003 0.03157 Eigenvalues --- 0.03733 0.04467 0.04476 0.04558 0.04853 Eigenvalues --- 0.05277 0.05364 0.05392 0.05720 0.06680 Eigenvalues --- 0.07222 0.07964 0.08110 0.09849 0.11484 Eigenvalues --- 0.11747 0.15729 0.15884 0.16955 0.20778 Eigenvalues --- 0.23053 0.23164 0.24586 0.24891 0.25072 Eigenvalues --- 0.26384 0.27623 0.27671 0.29795 0.30790 Eigenvalues --- 0.31423 0.31918 0.31927 0.31993 0.32038 Eigenvalues --- 0.32281 0.32982 0.33462 0.34199 0.46070 Eigenvalues --- 0.50396 0.51819 0.98531 0.99173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.27409629D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62447 0.37553 Iteration 1 RMS(Cart)= 0.01804539 RMS(Int)= 0.00106252 Iteration 2 RMS(Cart)= 0.00087623 RMS(Int)= 0.00057639 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00057638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057638 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88116 -0.00029 0.00230 -0.00508 -0.00290 2.87826 R2 2.92710 -0.00001 0.00292 -0.00705 -0.00404 2.92307 R3 2.97953 0.00027 -0.00695 0.01241 0.00552 2.98506 R4 2.05966 0.00062 -0.00113 0.00640 0.00528 2.06494 R5 2.53192 0.00076 0.00064 -0.00165 -0.00140 2.53052 R6 2.04954 0.00031 -0.00101 0.00453 0.00352 2.05306 R7 2.88116 -0.00029 0.00230 -0.00508 -0.00290 2.87826 R8 2.04954 0.00031 -0.00101 0.00453 0.00352 2.05306 R9 2.92710 -0.00001 0.00292 -0.00705 -0.00404 2.92307 R10 2.97953 0.00027 -0.00695 0.01241 0.00552 2.98506 R11 2.05966 0.00062 -0.00113 0.00640 0.00528 2.06494 R12 2.06415 0.00019 -0.00144 0.00486 0.00343 2.06758 R13 2.07011 0.00046 0.00011 0.00406 0.00417 2.07428 R14 2.92128 -0.00244 0.00390 -0.01220 -0.00806 2.91322 R15 2.87046 0.00004 0.00213 -0.00335 -0.00123 2.86924 R16 2.06329 0.00078 -0.00027 0.00459 0.00432 2.06761 R17 2.06329 0.00078 -0.00027 0.00459 0.00432 2.06761 R18 2.87046 0.00004 0.00213 -0.00335 -0.00123 2.86924 R19 2.64718 -0.00326 -0.00564 0.00192 -0.00371 2.64348 R20 2.25920 0.00238 0.00091 0.00097 0.00188 2.26108 R21 2.64718 -0.00326 -0.00564 0.00192 -0.00371 2.64348 R22 2.25920 0.00238 0.00091 0.00097 0.00188 2.26108 A1 1.74676 0.00014 -0.00311 0.00910 0.00602 1.75278 A2 1.83428 -0.00022 0.00276 -0.00270 0.00022 1.83450 A3 2.04945 -0.00008 -0.00245 0.00128 -0.00125 2.04821 A4 1.75633 -0.00024 0.00046 -0.00526 -0.00480 1.75153 A5 2.06505 -0.00032 -0.00335 0.00061 -0.00259 2.06246 A6 1.97209 0.00064 0.00571 -0.00326 0.00232 1.97441 A7 1.87812 -0.00013 0.00042 -0.00132 -0.00085 1.87727 A8 2.17117 0.00037 0.00124 0.00053 0.00178 2.17295 A9 2.22829 -0.00023 -0.00096 0.00017 -0.00078 2.22752 A10 1.87812 -0.00013 0.00042 -0.00132 -0.00085 1.87727 A11 2.22829 -0.00023 -0.00096 0.00017 -0.00078 2.22752 A12 2.17117 0.00037 0.00124 0.00053 0.00178 2.17295 A13 1.74676 0.00014 -0.00311 0.00910 0.00602 1.75278 A14 1.83428 -0.00022 0.00276 -0.00270 0.00022 1.83450 A15 2.04945 -0.00008 -0.00245 0.00128 -0.00125 2.04821 A16 1.75633 -0.00024 0.00046 -0.00526 -0.00480 1.75153 A17 2.06505 -0.00032 -0.00335 0.00061 -0.00259 2.06246 A18 1.97209 0.00064 0.00571 -0.00326 0.00232 1.97441 A19 1.63740 -0.00005 0.00005 -0.00083 -0.00096 1.63643 A20 1.96150 0.00006 0.00138 -0.00410 -0.00275 1.95875 A21 1.99150 0.00011 0.00013 0.00320 0.00345 1.99495 A22 1.96150 0.00006 0.00138 -0.00410 -0.00275 1.95875 A23 1.99150 0.00011 0.00013 0.00320 0.00345 1.99495 A24 1.90952 -0.00024 -0.00250 0.00197 -0.00056 1.90896 A25 1.79998 0.00038 0.00063 -0.00093 -0.00039 1.79959 A26 1.97424 -0.00009 0.00600 -0.01384 -0.00844 1.96580 A27 1.95431 -0.00039 0.00359 -0.01167 -0.00786 1.94645 A28 1.82791 -0.00092 -0.00320 0.00023 -0.00202 1.82589 A29 2.01301 -0.00011 -0.00633 0.01302 0.00649 2.01950 A30 1.89192 0.00103 -0.00106 0.01281 0.01156 1.90348 A31 1.79998 0.00038 0.00063 -0.00093 -0.00039 1.79959 A32 1.95431 -0.00039 0.00359 -0.01167 -0.00786 1.94645 A33 1.97424 -0.00009 0.00600 -0.01384 -0.00844 1.96580 A34 2.01301 -0.00011 -0.00633 0.01302 0.00649 2.01950 A35 1.82791 -0.00092 -0.00320 0.00023 -0.00202 1.82589 A36 1.89192 0.00103 -0.00106 0.01281 0.01156 1.90348 A37 1.90944 0.00167 0.00163 0.00343 0.00653 1.91597 A38 2.25421 -0.00093 -0.00070 -0.00048 -0.00348 2.25074 A39 2.11591 -0.00051 0.00042 0.00237 0.00049 2.11640 A40 1.94933 -0.00143 -0.00239 -0.01065 -0.00926 1.94007 A41 1.90944 0.00167 0.00163 0.00343 0.00653 1.91597 A42 2.25421 -0.00093 -0.00070 -0.00048 -0.00348 2.25074 A43 2.11591 -0.00051 0.00042 0.00237 0.00049 2.11640 D1 0.58339 0.00002 0.00223 -0.00609 -0.00380 0.57959 D2 -2.66432 0.00011 0.00950 -0.01191 -0.00238 -2.66670 D3 -1.23186 0.00028 0.00208 -0.00273 -0.00068 -1.23254 D4 1.80361 0.00037 0.00935 -0.00855 0.00074 1.80435 D5 2.84231 -0.00034 -0.00615 0.00300 -0.00308 2.83923 D6 -0.40540 -0.00025 0.00112 -0.00282 -0.00166 -0.40706 D7 -0.87655 -0.00005 -0.00395 0.01111 0.00718 -0.86937 D8 1.15013 0.00002 -0.00200 0.00500 0.00290 1.15303 D9 -2.94601 -0.00017 -0.00416 0.00689 0.00266 -2.94335 D10 1.00158 -0.00030 -0.00174 0.00929 0.00774 1.00932 D11 3.02826 -0.00024 0.00021 0.00318 0.00345 3.03172 D12 -1.06788 -0.00042 -0.00196 0.00507 0.00321 -1.06467 D13 -3.12533 0.00015 0.00394 0.00142 0.00552 -3.11982 D14 -1.09865 0.00021 0.00588 -0.00469 0.00123 -1.09741 D15 1.08839 0.00002 0.00372 -0.00279 0.00099 1.08938 D16 1.17595 0.00007 -0.00173 0.00280 0.00100 1.17696 D17 -0.99889 0.00017 0.00355 -0.00588 -0.00222 -1.00111 D18 3.14032 -0.00083 -0.00253 -0.00341 -0.00516 3.13516 D19 -0.63218 0.00006 0.00073 -0.00452 -0.00392 -0.63610 D20 -2.80702 0.00016 0.00601 -0.01320 -0.00715 -2.81417 D21 1.33219 -0.00084 -0.00007 -0.01073 -0.01009 1.32210 D22 -2.85143 0.00025 0.00131 0.00010 0.00119 -2.85024 D23 1.25692 0.00035 0.00658 -0.00858 -0.00204 1.25488 D24 -0.88706 -0.00065 0.00051 -0.00611 -0.00498 -0.89204 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03095 0.00014 0.00773 -0.00604 0.00168 3.03263 D27 -3.03095 -0.00014 -0.00773 0.00604 -0.00168 -3.03263 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58339 -0.00002 -0.00223 0.00609 0.00380 -0.57959 D30 1.23186 -0.00028 -0.00208 0.00273 0.00068 1.23254 D31 -2.84231 0.00034 0.00615 -0.00300 0.00308 -2.83923 D32 2.66432 -0.00011 -0.00950 0.01191 0.00238 2.66670 D33 -1.80361 -0.00037 -0.00935 0.00855 -0.00074 -1.80435 D34 0.40540 0.00025 -0.00112 0.00282 0.00166 0.40706 D35 0.87655 0.00005 0.00395 -0.01111 -0.00718 0.86937 D36 -1.15013 -0.00002 0.00200 -0.00500 -0.00290 -1.15303 D37 2.94601 0.00017 0.00416 -0.00689 -0.00266 2.94335 D38 -1.00158 0.00030 0.00174 -0.00929 -0.00774 -1.00932 D39 -3.02826 0.00024 -0.00021 -0.00318 -0.00345 -3.03172 D40 1.06788 0.00042 0.00196 -0.00507 -0.00321 1.06467 D41 3.12533 -0.00015 -0.00394 -0.00142 -0.00552 3.11982 D42 1.09865 -0.00021 -0.00588 0.00469 -0.00123 1.09741 D43 -1.08839 -0.00002 -0.00372 0.00279 -0.00099 -1.08938 D44 -1.17595 -0.00007 0.00173 -0.00280 -0.00100 -1.17696 D45 -3.14032 0.00083 0.00253 0.00341 0.00516 -3.13516 D46 0.99889 -0.00017 -0.00355 0.00588 0.00222 1.00111 D47 0.63218 -0.00006 -0.00073 0.00452 0.00392 0.63610 D48 -1.33219 0.00084 0.00007 0.01073 0.01009 -1.32210 D49 2.80702 -0.00016 -0.00601 0.01320 0.00715 2.81417 D50 2.85143 -0.00025 -0.00131 -0.00010 -0.00119 2.85024 D51 0.88706 0.00065 -0.00051 0.00611 0.00498 0.89204 D52 -1.25692 -0.00035 -0.00658 0.00858 0.00204 -1.25488 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13599 -0.00027 0.00128 -0.00771 -0.00635 2.12963 D55 -2.06937 0.00031 -0.00562 0.01569 0.01036 -2.05901 D56 2.06937 -0.00031 0.00562 -0.01569 -0.01036 2.05901 D57 -2.07783 -0.00059 0.00690 -0.02340 -0.01671 -2.09454 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13599 0.00027 -0.00128 0.00771 0.00635 -2.12963 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.07783 0.00059 -0.00690 0.02340 0.01671 2.09454 D62 1.92589 0.00092 0.04631 -0.05534 -0.00879 1.91711 D63 -1.12377 -0.00203 0.00851 -0.12299 -0.11419 -1.23796 D64 -0.02138 0.00103 0.04469 -0.04812 -0.00343 -0.02481 D65 -3.07104 -0.00192 0.00689 -0.11577 -0.10883 3.10331 D66 -2.17908 0.00113 0.05448 -0.07053 -0.01625 -2.19533 D67 1.05444 -0.00182 0.01668 -0.13818 -0.12165 0.93279 D68 -1.92589 -0.00092 -0.04631 0.05534 0.00879 -1.91711 D69 1.12377 0.00203 -0.00851 0.12299 0.11419 1.23796 D70 0.02138 -0.00103 -0.04469 0.04812 0.00343 0.02481 D71 3.07104 0.00192 -0.00689 0.11577 0.10883 -3.10331 D72 2.17908 -0.00113 -0.05448 0.07053 0.01625 2.19533 D73 -1.05444 0.00182 -0.01668 0.13818 0.12165 -0.93279 D74 -0.03683 0.00181 0.07702 -0.08264 -0.00565 -0.04248 D75 -3.09508 -0.00083 0.04274 -0.14379 -0.10125 3.08686 D76 0.03683 -0.00181 -0.07702 0.08264 0.00565 0.04248 D77 3.09508 0.00083 -0.04274 0.14379 0.10125 -3.08686 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.124724 0.001800 NO RMS Displacement 0.018085 0.001200 NO Predicted change in Energy=-8.193846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007580 -0.043345 0.016426 2 6 0 -0.009341 -0.020746 1.539367 3 6 0 1.266875 -0.020746 1.944890 4 6 0 2.144520 -0.043345 0.700265 5 6 0 1.261637 -0.886544 -0.249568 6 1 0 1.152186 -1.919239 0.094884 7 1 0 1.594045 -0.884890 -1.295685 8 6 0 1.974956 1.386599 0.050865 9 6 0 0.505734 1.386599 -0.415987 10 1 0 -0.123485 2.180776 -0.003074 11 6 0 0.582812 1.548433 -1.923704 12 8 0 1.921452 1.603001 -2.326066 13 6 0 2.782310 1.548433 -1.224804 14 8 0 3.967944 1.638172 -1.358461 15 8 0 -0.308207 1.638172 -2.717225 16 1 0 2.250422 2.180776 0.751245 17 1 0 3.189688 -0.335413 0.828139 18 1 0 1.640465 0.086125 2.959455 19 1 0 -0.900043 0.086125 2.152198 20 1 0 -0.934861 -0.335413 -0.482453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523110 0.000000 3 C 2.311649 1.339095 0.000000 4 C 2.258134 2.311649 1.523110 0.000000 5 C 1.546820 2.359085 2.359085 1.546820 0.000000 6 H 2.206852 2.653291 2.653291 2.206852 1.094115 7 H 2.234959 3.369735 3.369735 2.234959 1.097660 8 C 2.444662 2.851963 2.463601 1.579624 2.401304 9 C 1.579624 2.463601 2.851963 2.444662 2.401304 10 H 2.227224 2.690512 3.251825 3.253497 3.374577 11 C 2.578066 3.847834 4.230400 3.443530 3.031937 12 O 3.452375 4.615852 4.615852 3.452375 3.308327 13 C 3.443530 4.230400 3.847834 2.578066 3.031937 14 O 4.530188 5.193093 4.578199 3.223465 3.863668 15 O 3.223465 4.578199 5.193093 4.530188 3.863668 16 H 3.253497 3.251825 2.690512 2.227224 3.374577 17 H 3.311602 3.292210 2.245742 1.092718 2.276528 18 H 3.375535 2.179434 1.086432 2.318356 3.374526 19 H 2.318356 1.086432 2.179434 3.375535 3.374526 20 H 1.092718 2.245742 3.292210 3.311602 2.276528 6 7 8 9 10 6 H 0.000000 7 H 1.788520 0.000000 8 C 3.406971 2.667949 0.000000 9 C 3.406971 2.667949 1.541610 0.000000 10 H 4.295004 3.744204 2.244344 1.094135 0.000000 11 C 4.052609 2.708886 2.421399 1.518335 2.141852 12 O 4.342689 2.712652 2.387361 2.387361 3.148314 13 C 4.052609 2.708886 1.518335 2.421399 3.214985 14 O 4.764019 3.464849 2.453872 3.597005 4.344109 15 O 4.764019 3.464849 3.597005 2.453872 2.774015 16 H 4.295004 3.744204 1.094135 2.244344 2.490870 17 H 2.682832 2.712680 2.246120 3.422979 4.242551 18 H 3.530675 4.364773 3.203594 3.791102 4.034311 19 H 3.530675 4.364773 3.791102 3.203594 3.104159 20 H 2.682832 2.712680 3.422979 2.246120 2.686883 11 12 13 14 15 11 C 0.000000 12 O 1.398868 0.000000 13 C 2.307868 1.398868 0.000000 14 O 3.433172 2.263984 1.196513 0.000000 15 O 1.196513 2.263984 3.433172 4.486837 0.000000 16 H 3.214985 3.148314 2.141852 2.774015 4.344109 17 H 4.232885 3.913423 2.815920 3.046627 5.357230 18 H 5.205979 5.506051 4.577137 5.144940 6.199264 19 H 4.577137 5.506051 5.205979 6.199264 5.144940 20 H 2.815920 3.913423 4.232885 5.357230 3.046627 16 17 18 19 20 16 H 0.000000 17 H 2.686883 0.000000 18 H 3.104159 2.668388 0.000000 19 H 4.034311 4.319344 2.665679 0.000000 20 H 4.242551 4.327766 4.319344 2.668388 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.325839 1.198931 1.129067 2 6 0 -0.372585 2.472080 0.669548 3 6 0 -0.372585 2.472080 -0.669548 4 6 0 0.325839 1.198931 -1.129067 5 6 0 1.369378 1.028975 0.000000 6 1 0 2.113525 1.831055 0.000000 7 1 0 1.880808 0.057740 0.000000 8 6 0 -0.673205 0.028987 -0.770805 9 6 0 -0.673205 0.028987 0.770805 10 1 0 -1.648267 0.174289 1.245435 11 6 0 -0.133964 -1.337678 1.153934 12 8 0 0.186392 -2.060617 0.000000 13 6 0 -0.133964 -1.337678 -1.153934 14 8 0 0.013987 -1.809672 -2.243418 15 8 0 0.013987 -1.809672 2.243418 16 1 0 -1.648267 0.174289 -1.245435 17 1 0 0.675011 1.163316 -2.163883 18 1 0 -0.866013 3.176996 -1.332840 19 1 0 -0.866013 3.176996 1.332840 20 1 0 0.675011 1.163316 2.163883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5746721 1.0281398 0.7219267 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.4854682925 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.50D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000516 Ang= -0.06 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.426010108 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0091 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 -0.001677490 0.001020367 -0.001491205 2 6 -0.002087562 -0.000318774 -0.000174214 3 6 0.001805230 -0.000318774 0.001062737 4 6 0.002230575 0.001020367 -0.000249402 5 6 -0.000412533 -0.002600299 0.001298277 6 1 0.000211028 0.000597312 -0.000664124 7 1 -0.000353361 -0.000581314 0.001112058 8 6 0.001332241 0.000018398 0.001147282 9 6 -0.001750129 0.000018398 0.000167847 10 1 0.000781542 -0.000633567 -0.000774149 11 6 0.003529473 0.003877101 0.000047723 12 8 -0.000914817 -0.001420620 0.002879008 13 6 -0.002909657 0.003877101 -0.001998337 14 8 0.001016079 -0.001597718 -0.000093769 15 8 -0.000775587 -0.001597718 -0.000663078 16 1 -0.000191335 -0.000633567 -0.001083285 17 1 -0.001224320 -0.000102017 0.000083481 18 1 -0.000424341 -0.000261329 -0.000895455 19 1 0.000863390 -0.000261329 -0.000486273 20 1 0.000951573 -0.000102017 0.000774880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877101 RMS 0.001415096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318603 RMS 0.000559940 Search for a local minimum. Step number 5 out of a maximum of 120 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 4 5 DE= -4.38D-04 DEPred=-8.19D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 1.4270D+00 9.6638D-01 Trust test= 5.35D-01 RLast= 3.22D-01 DXMaxT set to 9.66D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00473 0.00595 0.00945 0.01206 0.01622 Eigenvalues --- 0.01653 0.01919 0.02993 0.03045 0.03635 Eigenvalues --- 0.03732 0.04398 0.04452 0.04694 0.04867 Eigenvalues --- 0.05241 0.05346 0.05357 0.05695 0.06675 Eigenvalues --- 0.07445 0.07993 0.08043 0.09865 0.11476 Eigenvalues --- 0.11783 0.15735 0.15875 0.16904 0.20687 Eigenvalues --- 0.22875 0.23163 0.24555 0.24998 0.25153 Eigenvalues --- 0.26236 0.27673 0.28033 0.29782 0.30780 Eigenvalues --- 0.31500 0.31927 0.31956 0.31994 0.32038 Eigenvalues --- 0.32592 0.32978 0.33462 0.34531 0.44700 Eigenvalues --- 0.50364 0.51681 0.98058 0.99173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10591723D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59473 0.23000 0.17527 Iteration 1 RMS(Cart)= 0.00996611 RMS(Int)= 0.00023487 Iteration 2 RMS(Cart)= 0.00019825 RMS(Int)= 0.00017701 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017701 ClnCor: largest displacement from symmetrization is 7.03D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87826 -0.00026 0.00225 -0.00113 0.00108 2.87934 R2 2.92307 0.00069 0.00300 0.00048 0.00350 2.92656 R3 2.98506 0.00103 -0.00548 0.00357 -0.00189 2.98316 R4 2.06494 -0.00113 -0.00266 -0.00057 -0.00323 2.06170 R5 2.53052 0.00134 0.00086 0.00183 0.00258 2.53311 R6 2.05306 -0.00101 -0.00190 -0.00081 -0.00271 2.05035 R7 2.87826 -0.00026 0.00225 -0.00113 0.00108 2.87934 R8 2.05306 -0.00101 -0.00190 -0.00081 -0.00271 2.05035 R9 2.92307 0.00069 0.00300 0.00048 0.00350 2.92656 R10 2.98506 0.00103 -0.00548 0.00357 -0.00189 2.98316 R11 2.06494 -0.00113 -0.00266 -0.00057 -0.00323 2.06170 R12 2.06758 -0.00079 -0.00206 -0.00052 -0.00258 2.06500 R13 2.07428 -0.00117 -0.00164 -0.00106 -0.00269 2.07159 R14 2.91322 0.00085 0.00509 -0.00161 0.00354 2.91676 R15 2.86924 -0.00009 0.00149 -0.00031 0.00117 2.87041 R16 2.06761 -0.00120 -0.00188 -0.00087 -0.00275 2.06486 R17 2.06761 -0.00120 -0.00188 -0.00087 -0.00275 2.06486 R18 2.86924 -0.00009 0.00149 -0.00031 0.00117 2.87041 R19 2.64348 -0.00232 -0.00113 -0.00467 -0.00577 2.63770 R20 2.26108 0.00090 -0.00034 0.00131 0.00097 2.26205 R21 2.64348 -0.00232 -0.00113 -0.00467 -0.00577 2.63770 R22 2.26108 0.00090 -0.00034 0.00131 0.00097 2.26205 A1 1.75278 -0.00049 -0.00389 -0.00517 -0.00907 1.74371 A2 1.83450 -0.00005 0.00120 0.00026 0.00153 1.83603 A3 2.04821 0.00000 -0.00064 -0.00170 -0.00239 2.04582 A4 1.75153 0.00058 0.00216 0.00516 0.00731 1.75884 A5 2.06246 -0.00018 -0.00051 -0.00186 -0.00237 2.06009 A6 1.97441 0.00017 0.00173 0.00367 0.00537 1.97977 A7 1.87727 -0.00001 0.00054 0.00002 0.00056 1.87783 A8 2.17295 0.00010 -0.00015 0.00100 0.00085 2.17381 A9 2.22752 -0.00009 -0.00013 -0.00065 -0.00078 2.22674 A10 1.87727 -0.00001 0.00054 0.00002 0.00056 1.87783 A11 2.22752 -0.00009 -0.00013 -0.00065 -0.00078 2.22674 A12 2.17295 0.00010 -0.00015 0.00100 0.00085 2.17381 A13 1.75278 -0.00049 -0.00389 -0.00517 -0.00907 1.74371 A14 1.83450 -0.00005 0.00120 0.00026 0.00153 1.83603 A15 2.04821 0.00000 -0.00064 -0.00170 -0.00239 2.04582 A16 1.75153 0.00058 0.00216 0.00516 0.00731 1.75884 A17 2.06246 -0.00018 -0.00051 -0.00186 -0.00237 2.06009 A18 1.97441 0.00017 0.00173 0.00367 0.00537 1.97977 A19 1.63643 0.00007 0.00041 0.00027 0.00061 1.63704 A20 1.95875 0.00041 0.00176 -0.00009 0.00167 1.96042 A21 1.99495 -0.00026 -0.00134 0.00207 0.00077 1.99572 A22 1.95875 0.00041 0.00176 -0.00009 0.00167 1.96042 A23 1.99495 -0.00026 -0.00134 0.00207 0.00077 1.99572 A24 1.90896 -0.00029 -0.00094 -0.00351 -0.00446 1.90450 A25 1.79959 -0.00003 0.00045 0.00021 0.00063 1.80022 A26 1.96580 0.00069 0.00622 -0.00034 0.00570 1.97151 A27 1.94645 -0.00017 0.00486 -0.00239 0.00251 1.94897 A28 1.82589 -0.00060 -0.00068 -0.00171 -0.00207 1.82382 A29 2.01950 0.00031 -0.00558 0.00196 -0.00364 2.01586 A30 1.90348 -0.00016 -0.00518 0.00220 -0.00297 1.90050 A31 1.79959 -0.00003 0.00045 0.00021 0.00063 1.80022 A32 1.94645 -0.00017 0.00486 -0.00239 0.00251 1.94897 A33 1.96580 0.00069 0.00622 -0.00034 0.00570 1.97151 A34 2.01950 0.00031 -0.00558 0.00196 -0.00364 2.01586 A35 1.82589 -0.00060 -0.00068 -0.00171 -0.00207 1.82382 A36 1.90348 -0.00016 -0.00518 0.00220 -0.00297 1.90050 A37 1.91597 0.00014 -0.00189 0.00258 0.00174 1.91771 A38 2.25074 -0.00023 0.00108 -0.00222 -0.00127 2.24946 A39 2.11640 0.00011 0.00000 -0.00033 -0.00047 2.11593 A40 1.94007 0.00088 0.00264 -0.00239 0.00146 1.94153 A41 1.91597 0.00014 -0.00189 0.00258 0.00174 1.91771 A42 2.25074 -0.00023 0.00108 -0.00222 -0.00127 2.24946 A43 2.11640 0.00011 0.00000 -0.00033 -0.00047 2.11593 D1 0.57959 0.00038 0.00258 0.00425 0.00683 0.58642 D2 -2.66670 0.00043 0.00540 0.00770 0.01310 -2.65361 D3 -1.23254 -0.00006 0.00124 0.00036 0.00159 -1.23095 D4 1.80435 -0.00002 0.00406 0.00380 0.00785 1.81220 D5 2.83923 -0.00025 -0.00162 -0.00355 -0.00516 2.83407 D6 -0.40706 -0.00020 0.00120 -0.00010 0.00111 -0.40596 D7 -0.86937 -0.00074 -0.00475 -0.00785 -0.01260 -0.88196 D8 1.15303 -0.00014 -0.00211 -0.00785 -0.00998 1.14305 D9 -2.94335 -0.00040 -0.00302 -0.01104 -0.01406 -2.95742 D10 1.00932 -0.00077 -0.00395 -0.00758 -0.01148 0.99784 D11 3.03172 -0.00017 -0.00130 -0.00758 -0.00887 3.02285 D12 -1.06467 -0.00043 -0.00222 -0.01076 -0.01295 -1.07761 D13 -3.11982 -0.00021 -0.00040 -0.00005 -0.00042 -3.12023 D14 -1.09741 0.00039 0.00225 -0.00004 0.00220 -1.09522 D15 1.08938 0.00013 0.00133 -0.00323 -0.00188 1.08750 D16 1.17696 0.00004 -0.00122 -0.00019 -0.00142 1.17554 D17 -1.00111 -0.00021 0.00255 -0.00138 0.00119 -0.99992 D18 3.13516 -0.00038 0.00091 -0.00221 -0.00106 3.13410 D19 -0.63610 0.00039 0.00193 0.00359 0.00550 -0.63060 D20 -2.81417 0.00014 0.00570 0.00241 0.00811 -2.80606 D21 1.32210 -0.00003 0.00406 0.00157 0.00586 1.32796 D22 -2.85024 0.00012 0.00013 0.00038 0.00044 -2.84980 D23 1.25488 -0.00013 0.00390 -0.00081 0.00305 1.25792 D24 -0.89204 -0.00030 0.00226 -0.00164 0.00080 -0.89124 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03263 0.00006 0.00293 0.00372 0.00664 3.03928 D27 -3.03263 -0.00006 -0.00293 -0.00372 -0.00664 -3.03928 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.57959 -0.00038 -0.00258 -0.00425 -0.00683 -0.58642 D30 1.23254 0.00006 -0.00124 -0.00036 -0.00159 1.23095 D31 -2.83923 0.00025 0.00162 0.00355 0.00516 -2.83407 D32 2.66670 -0.00043 -0.00540 -0.00770 -0.01310 2.65361 D33 -1.80435 0.00002 -0.00406 -0.00380 -0.00785 -1.81220 D34 0.40706 0.00020 -0.00120 0.00010 -0.00111 0.40596 D35 0.86937 0.00074 0.00475 0.00785 0.01260 0.88196 D36 -1.15303 0.00014 0.00211 0.00785 0.00998 -1.14305 D37 2.94335 0.00040 0.00302 0.01104 0.01406 2.95742 D38 -1.00932 0.00077 0.00395 0.00758 0.01148 -0.99784 D39 -3.03172 0.00017 0.00130 0.00758 0.00887 -3.02285 D40 1.06467 0.00043 0.00222 0.01076 0.01295 1.07761 D41 3.11982 0.00021 0.00040 0.00005 0.00042 3.12023 D42 1.09741 -0.00039 -0.00225 0.00004 -0.00220 1.09522 D43 -1.08938 -0.00013 -0.00133 0.00323 0.00188 -1.08750 D44 -1.17696 -0.00004 0.00122 0.00019 0.00142 -1.17554 D45 -3.13516 0.00038 -0.00091 0.00221 0.00106 -3.13410 D46 1.00111 0.00021 -0.00255 0.00138 -0.00119 0.99992 D47 0.63610 -0.00039 -0.00193 -0.00359 -0.00550 0.63060 D48 -1.32210 0.00003 -0.00406 -0.00157 -0.00586 -1.32796 D49 2.81417 -0.00014 -0.00570 -0.00241 -0.00811 2.80606 D50 2.85024 -0.00012 -0.00013 -0.00038 -0.00044 2.84980 D51 0.89204 0.00030 -0.00226 0.00164 -0.00080 0.89124 D52 -1.25488 0.00013 -0.00390 0.00081 -0.00305 -1.25792 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12963 -0.00006 0.00317 -0.00170 0.00149 2.13113 D55 -2.05901 -0.00051 -0.00682 0.00098 -0.00576 -2.06477 D56 2.05901 0.00051 0.00682 -0.00098 0.00576 2.06477 D57 -2.09454 0.00045 0.00999 -0.00268 0.00725 -2.08729 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.12963 0.00006 -0.00317 0.00170 -0.00149 -2.13113 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.09454 -0.00045 -0.00999 0.00268 -0.00725 2.08729 D62 1.91711 -0.00037 0.02517 -0.00902 0.01626 1.93337 D63 -1.23796 0.00077 0.05025 -0.00682 0.04348 -1.19447 D64 -0.02481 -0.00031 0.02225 -0.00817 0.01414 -0.01067 D65 3.10331 0.00083 0.04732 -0.00597 0.04137 -3.13851 D66 -2.19533 -0.00023 0.03201 -0.01071 0.02133 -2.17400 D67 0.93279 0.00091 0.05709 -0.00851 0.04855 0.98134 D68 -1.91711 0.00037 -0.02517 0.00902 -0.01626 -1.93337 D69 1.23796 -0.00077 -0.05025 0.00682 -0.04348 1.19447 D70 0.02481 0.00031 -0.02225 0.00817 -0.01414 0.01067 D71 -3.10331 -0.00083 -0.04732 0.00597 -0.04137 3.13851 D72 2.19533 0.00023 -0.03201 0.01071 -0.02133 2.17400 D73 -0.93279 -0.00091 -0.05709 0.00851 -0.04855 -0.98134 D74 -0.04248 -0.00057 0.03824 -0.01395 0.02419 -0.01829 D75 3.08686 0.00047 0.06098 -0.01197 0.04896 3.13582 D76 0.04248 0.00057 -0.03824 0.01395 -0.02419 0.01829 D77 -3.08686 -0.00047 -0.06098 0.01197 -0.04896 -3.13582 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.071022 0.001800 NO RMS Displacement 0.009977 0.001200 NO Predicted change in Energy=-2.132635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008246 -0.039405 0.013000 2 6 0 -0.009173 -0.021694 1.536580 3 6 0 1.268346 -0.021694 1.942517 4 6 0 2.147041 -0.039405 0.697851 5 6 0 1.259485 -0.891347 -0.242796 6 1 0 1.147141 -1.919198 0.110761 7 1 0 1.591435 -0.905241 -1.287472 8 6 0 1.976125 1.390100 0.050277 9 6 0 0.505119 1.390100 -0.417141 10 1 0 -0.120081 2.184779 -0.002945 11 6 0 0.585008 1.562243 -1.924194 12 8 0 1.920406 1.640584 -2.322774 13 6 0 2.780800 1.562243 -1.226472 14 8 0 3.968575 1.617249 -1.364449 15 8 0 -0.305266 1.617249 -2.722480 16 1 0 2.247567 2.184779 0.749385 17 1 0 3.189150 -0.335456 0.826921 18 1 0 1.640343 0.076551 2.957007 19 1 0 -0.898531 0.076551 2.150270 20 1 0 -0.933717 -0.335456 -0.483137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523684 0.000000 3 C 2.313663 1.340462 0.000000 4 C 2.261479 2.313663 1.523684 0.000000 5 C 1.548670 2.352013 2.352013 1.548670 0.000000 6 H 2.208642 2.640178 2.640178 2.208642 1.092750 7 H 2.236041 3.364204 3.364204 2.236041 1.096236 8 C 2.445936 2.853711 2.464688 1.578622 2.409246 9 C 1.578622 2.464688 2.853711 2.445936 2.409246 10 H 2.227050 2.692761 3.252856 3.252376 3.379834 11 C 2.582624 3.852125 4.234060 3.446788 3.049939 12 O 3.463799 4.623965 4.623965 3.463799 3.342724 13 C 3.446788 4.234060 3.852125 2.582624 3.049939 14 O 4.522939 5.188890 4.573117 3.211786 3.858799 15 O 3.211786 4.573117 5.188890 4.522939 3.858799 16 H 3.252376 3.252856 2.692761 2.227050 3.379834 17 H 3.312620 3.291098 2.243321 1.091006 2.275283 18 H 3.376163 2.179029 1.085000 2.318184 3.364613 19 H 2.318184 1.085000 2.179029 3.376163 3.364613 20 H 1.091006 2.243321 3.291098 3.312620 2.275283 6 7 8 9 10 6 H 0.000000 7 H 1.783414 0.000000 8 C 3.412086 2.684427 0.000000 9 C 3.412086 2.684427 1.543482 0.000000 10 H 4.296674 3.758659 2.242415 1.092679 0.000000 11 C 4.071544 2.739852 2.421440 1.518954 2.139134 12 O 4.380877 2.767905 2.386884 2.386884 3.137091 13 C 4.071544 2.739852 1.518954 2.421440 3.209311 14 O 4.758487 3.466940 2.454161 3.597849 4.346595 15 O 4.758487 3.466940 3.597849 2.454161 2.784287 16 H 4.296674 3.758659 1.092679 2.242415 2.484302 17 H 2.681590 2.710720 2.247699 3.424800 4.241611 18 H 3.511037 4.356824 3.207373 3.794605 4.037949 19 H 3.511037 4.356824 3.794605 3.207373 3.112385 20 H 2.681590 2.710720 3.424800 2.247699 2.691500 11 12 13 14 15 11 C 0.000000 12 O 1.395813 0.000000 13 C 2.303980 1.395813 0.000000 14 O 3.429995 2.261399 1.197026 0.000000 15 O 1.197026 2.261399 3.429995 4.484413 0.000000 16 H 3.209311 3.137091 2.139134 2.784287 4.346595 17 H 4.236915 3.928743 2.825674 3.036884 5.349975 18 H 5.210292 5.513685 4.583604 5.144842 6.198041 19 H 4.583604 5.513685 5.210292 6.198041 5.144842 20 H 2.825674 3.928743 4.236915 5.349975 3.036884 16 17 18 19 20 16 H 0.000000 17 H 2.691500 0.000000 18 H 3.112385 2.665674 0.000000 19 H 4.037949 4.316264 2.663964 0.000000 20 H 4.241611 4.326001 4.316264 2.665674 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.322465 1.196855 1.130739 2 6 0 -0.374263 2.471262 0.670231 3 6 0 -0.374263 2.471262 -0.670231 4 6 0 0.322465 1.196855 -1.130739 5 6 0 1.369282 1.041993 0.000000 6 1 0 2.103123 1.851672 0.000000 7 1 0 1.895607 0.080373 0.000000 8 6 0 -0.674942 0.027090 -0.771741 9 6 0 -0.674942 0.027090 0.771741 10 1 0 -1.650728 0.170283 1.242151 11 6 0 -0.142070 -1.343559 1.151990 12 8 0 0.156532 -2.072976 0.000000 13 6 0 -0.142070 -1.343559 -1.151990 14 8 0 0.039702 -1.803188 -2.242207 15 8 0 0.039702 -1.803188 2.242207 16 1 0 -1.650728 0.170283 -1.242151 17 1 0 0.674254 1.165605 -2.163000 18 1 0 -0.861624 3.179633 -1.331982 19 1 0 -0.861624 3.179633 1.331982 20 1 0 0.674254 1.165605 2.163000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5755894 1.0267985 0.7214083 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.2791446087 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.58D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000791 Ang= -0.09 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -573.426202242 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0090 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 -0.000194495 -0.000161208 0.000102495 2 6 -0.000181343 0.000221692 0.000132876 3 6 0.000071382 0.000221692 0.000213181 4 6 0.000099658 -0.000161208 0.000195964 5 6 0.000184399 0.000455198 -0.000580319 6 1 0.000011262 0.000096389 -0.000035443 7 1 0.000068998 0.000031757 -0.000217142 8 6 0.000067785 -0.000103617 -0.000085605 9 6 -0.000005938 -0.000103617 -0.000109031 10 1 -0.000062610 -0.000203450 -0.000062877 11 6 0.001384827 0.000320307 -0.000462992 12 8 -0.000579078 -0.000516843 0.001822410 13 6 -0.000863576 0.000320307 -0.001177431 14 8 0.000502710 -0.000083599 0.000210001 15 8 -0.000531723 -0.000083599 -0.000118695 16 1 0.000087421 -0.000203450 -0.000015204 17 1 -0.000063478 0.000000684 0.000011033 18 1 -0.000099256 -0.000024060 0.000040645 19 1 0.000057589 -0.000024060 0.000090483 20 1 0.000045467 0.000000684 0.000045651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822410 RMS 0.000411634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964136 RMS 0.000183506 Search for a local minimum. Step number 6 out of a maximum of 120 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 3 4 5 6 DE= -1.92D-04 DEPred=-2.13D-04 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.6253D+00 4.5793D-01 Trust test= 9.01D-01 RLast= 1.53D-01 DXMaxT set to 9.66D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00471 0.00594 0.00945 0.01204 0.01627 Eigenvalues --- 0.01771 0.01916 0.02977 0.03023 0.03662 Eigenvalues --- 0.03754 0.04473 0.04510 0.04678 0.04827 Eigenvalues --- 0.05256 0.05369 0.05386 0.05672 0.06698 Eigenvalues --- 0.07511 0.07952 0.08787 0.09856 0.11474 Eigenvalues --- 0.11810 0.15766 0.15825 0.16949 0.20684 Eigenvalues --- 0.22830 0.23154 0.24586 0.24998 0.25244 Eigenvalues --- 0.26921 0.27668 0.27998 0.29780 0.30879 Eigenvalues --- 0.31421 0.31915 0.31927 0.31996 0.32038 Eigenvalues --- 0.32707 0.32975 0.33462 0.34692 0.41239 Eigenvalues --- 0.50367 0.51484 0.97377 0.99173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.61643023D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85778 0.08862 0.05319 0.00040 Iteration 1 RMS(Cart)= 0.00222233 RMS(Int)= 0.00001248 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00001194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001194 ClnCor: largest displacement from symmetrization is 9.50D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87934 0.00027 0.00000 0.00023 0.00023 2.87958 R2 2.92656 0.00002 -0.00028 0.00054 0.00026 2.92683 R3 2.98316 -0.00030 -0.00003 -0.00032 -0.00036 2.98281 R4 2.06170 -0.00006 0.00018 -0.00045 -0.00028 2.06142 R5 2.53311 0.00015 -0.00029 0.00036 0.00008 2.53318 R6 2.05035 0.00000 0.00019 -0.00031 -0.00012 2.05024 R7 2.87934 0.00027 0.00000 0.00023 0.00023 2.87958 R8 2.05035 0.00000 0.00019 -0.00031 -0.00012 2.05024 R9 2.92656 0.00002 -0.00028 0.00054 0.00026 2.92683 R10 2.98316 -0.00030 -0.00003 -0.00032 -0.00036 2.98281 R11 2.06170 -0.00006 0.00018 -0.00045 -0.00028 2.06142 R12 2.06500 -0.00010 0.00018 -0.00045 -0.00027 2.06473 R13 2.07159 0.00023 0.00016 0.00018 0.00034 2.07192 R14 2.91676 -0.00003 -0.00007 0.00108 0.00101 2.91777 R15 2.87041 -0.00017 -0.00010 -0.00046 -0.00056 2.86985 R16 2.06486 -0.00014 0.00016 -0.00066 -0.00050 2.06436 R17 2.06486 -0.00014 0.00016 -0.00066 -0.00050 2.06436 R18 2.87041 -0.00017 -0.00010 -0.00046 -0.00056 2.86985 R19 2.63770 -0.00096 0.00101 -0.00330 -0.00228 2.63542 R20 2.26205 0.00047 -0.00024 0.00085 0.00062 2.26267 R21 2.63770 -0.00096 0.00101 -0.00330 -0.00228 2.63542 R22 2.26205 0.00047 -0.00024 0.00085 0.00062 2.26267 A1 1.74371 0.00018 0.00096 0.00092 0.00188 1.74559 A2 1.83603 -0.00002 -0.00023 -0.00002 -0.00025 1.83578 A3 2.04582 0.00000 0.00040 -0.00054 -0.00013 2.04569 A4 1.75884 -0.00023 -0.00078 -0.00140 -0.00218 1.75666 A5 2.06009 0.00000 0.00047 -0.00054 -0.00006 2.06003 A6 1.97977 0.00005 -0.00088 0.00143 0.00055 1.98032 A7 1.87783 -0.00003 -0.00003 0.00015 0.00012 1.87795 A8 2.17381 0.00013 -0.00022 0.00086 0.00064 2.17445 A9 2.22674 -0.00009 0.00015 -0.00079 -0.00064 2.22610 A10 1.87783 -0.00003 -0.00003 0.00015 0.00012 1.87795 A11 2.22674 -0.00009 0.00015 -0.00079 -0.00064 2.22610 A12 2.17381 0.00013 -0.00022 0.00086 0.00064 2.17445 A13 1.74371 0.00018 0.00096 0.00092 0.00188 1.74559 A14 1.83603 -0.00002 -0.00023 -0.00002 -0.00025 1.83578 A15 2.04582 0.00000 0.00040 -0.00054 -0.00013 2.04569 A16 1.75884 -0.00023 -0.00078 -0.00140 -0.00218 1.75666 A17 2.06009 0.00000 0.00047 -0.00054 -0.00006 2.06003 A18 1.97977 0.00005 -0.00088 0.00143 0.00055 1.98032 A19 1.63704 0.00005 -0.00003 0.00027 0.00024 1.63728 A20 1.96042 -0.00012 -0.00009 0.00004 -0.00005 1.96037 A21 1.99572 0.00008 -0.00029 0.00044 0.00014 1.99586 A22 1.96042 -0.00012 -0.00009 0.00004 -0.00005 1.96037 A23 1.99572 0.00008 -0.00029 0.00044 0.00014 1.99586 A24 1.90450 0.00002 0.00066 -0.00100 -0.00033 1.90416 A25 1.80022 0.00005 -0.00007 0.00007 0.00000 1.80022 A26 1.97151 -0.00003 -0.00035 -0.00080 -0.00115 1.97036 A27 1.94897 -0.00007 0.00007 -0.00078 -0.00072 1.94825 A28 1.82382 -0.00008 0.00040 -0.00065 -0.00025 1.82357 A29 2.01586 0.00005 0.00016 0.00131 0.00147 2.01733 A30 1.90050 0.00008 -0.00020 0.00080 0.00061 1.90111 A31 1.80022 0.00005 -0.00007 0.00007 0.00000 1.80022 A32 1.94897 -0.00007 0.00007 -0.00078 -0.00072 1.94825 A33 1.97151 -0.00003 -0.00035 -0.00080 -0.00115 1.97036 A34 2.01586 0.00005 0.00016 0.00131 0.00147 2.01733 A35 1.82382 -0.00008 0.00040 -0.00065 -0.00025 1.82357 A36 1.90050 0.00008 -0.00020 0.00080 0.00061 1.90111 A37 1.91771 -0.00026 -0.00060 -0.00028 -0.00084 1.91687 A38 2.24946 -0.00018 0.00037 -0.00138 -0.00095 2.24852 A39 2.11593 0.00044 0.00004 0.00164 0.00174 2.11767 A40 1.94153 0.00068 0.00029 0.00181 0.00207 1.94360 A41 1.91771 -0.00026 -0.00060 -0.00028 -0.00084 1.91687 A42 2.24946 -0.00018 0.00037 -0.00138 -0.00095 2.24852 A43 2.11593 0.00044 0.00004 0.00164 0.00174 2.11767 D1 0.58642 -0.00016 -0.00077 -0.00107 -0.00183 0.58459 D2 -2.65361 -0.00012 -0.00172 0.00110 -0.00063 -2.65423 D3 -1.23095 0.00004 -0.00019 0.00013 -0.00006 -1.23101 D4 1.81220 0.00007 -0.00115 0.00230 0.00115 1.81335 D5 2.83407 -0.00002 0.00089 -0.00138 -0.00049 2.83358 D6 -0.40596 0.00002 -0.00007 0.00079 0.00072 -0.40524 D7 -0.88196 0.00024 0.00140 0.00183 0.00323 -0.87873 D8 1.14305 0.00009 0.00126 0.00201 0.00327 1.14633 D9 -2.95742 0.00009 0.00185 0.00104 0.00289 -2.95453 D10 0.99784 0.00021 0.00122 0.00170 0.00292 1.00076 D11 3.02285 0.00006 0.00108 0.00189 0.00296 3.02582 D12 -1.07761 0.00005 0.00167 0.00091 0.00258 -1.07504 D13 -3.12023 0.00010 -0.00023 0.00214 0.00191 -3.11833 D14 -1.09522 -0.00005 -0.00037 0.00232 0.00195 -1.09327 D15 1.08750 -0.00005 0.00022 0.00134 0.00156 1.08906 D16 1.17554 0.00002 0.00015 -0.00019 -0.00004 1.17550 D17 -0.99992 -0.00003 -0.00005 -0.00138 -0.00143 -1.00135 D18 3.13410 -0.00006 0.00043 -0.00124 -0.00082 3.13327 D19 -0.63060 -0.00009 -0.00057 -0.00071 -0.00128 -0.63188 D20 -2.80606 -0.00014 -0.00076 -0.00190 -0.00267 -2.80873 D21 1.32796 -0.00017 -0.00029 -0.00176 -0.00206 1.32590 D22 -2.84980 0.00004 -0.00012 0.00011 -0.00001 -2.84981 D23 1.25792 -0.00001 -0.00032 -0.00109 -0.00140 1.25652 D24 -0.89124 -0.00004 0.00015 -0.00095 -0.00080 -0.89204 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03928 0.00006 -0.00103 0.00237 0.00135 3.04062 D27 -3.03928 -0.00006 0.00103 -0.00237 -0.00135 -3.04062 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58642 0.00016 0.00077 0.00107 0.00183 -0.58459 D30 1.23095 -0.00004 0.00019 -0.00013 0.00006 1.23101 D31 -2.83407 0.00002 -0.00089 0.00138 0.00049 -2.83358 D32 2.65361 0.00012 0.00172 -0.00110 0.00063 2.65423 D33 -1.81220 -0.00007 0.00115 -0.00230 -0.00115 -1.81335 D34 0.40596 -0.00002 0.00007 -0.00079 -0.00072 0.40524 D35 0.88196 -0.00024 -0.00140 -0.00183 -0.00323 0.87873 D36 -1.14305 -0.00009 -0.00126 -0.00201 -0.00327 -1.14633 D37 2.95742 -0.00009 -0.00185 -0.00104 -0.00289 2.95453 D38 -0.99784 -0.00021 -0.00122 -0.00170 -0.00292 -1.00076 D39 -3.02285 -0.00006 -0.00108 -0.00189 -0.00296 -3.02582 D40 1.07761 -0.00005 -0.00167 -0.00091 -0.00258 1.07504 D41 3.12023 -0.00010 0.00023 -0.00214 -0.00191 3.11833 D42 1.09522 0.00005 0.00037 -0.00232 -0.00195 1.09327 D43 -1.08750 0.00005 -0.00022 -0.00134 -0.00156 -1.08906 D44 -1.17554 -0.00002 -0.00015 0.00019 0.00004 -1.17550 D45 -3.13410 0.00006 -0.00043 0.00124 0.00082 -3.13327 D46 0.99992 0.00003 0.00005 0.00138 0.00143 1.00135 D47 0.63060 0.00009 0.00057 0.00071 0.00128 0.63188 D48 -1.32796 0.00017 0.00029 0.00176 0.00206 -1.32590 D49 2.80606 0.00014 0.00076 0.00190 0.00267 2.80873 D50 2.84980 -0.00004 0.00012 -0.00011 0.00001 2.84981 D51 0.89124 0.00004 -0.00015 0.00095 0.00080 0.89204 D52 -1.25792 0.00001 0.00032 0.00109 0.00140 -1.25652 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13113 -0.00002 0.00013 -0.00017 -0.00004 2.13108 D55 -2.06477 0.00005 0.00026 0.00112 0.00138 -2.06339 D56 2.06477 -0.00005 -0.00026 -0.00112 -0.00138 2.06339 D57 -2.08729 -0.00007 -0.00013 -0.00129 -0.00142 -2.08871 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13113 0.00002 -0.00013 0.00017 0.00004 -2.13108 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.08729 0.00007 0.00013 0.00129 0.00142 2.08871 D62 1.93337 -0.00006 -0.00179 -0.00168 -0.00347 1.92990 D63 -1.19447 0.00006 -0.00006 -0.00011 -0.00017 -1.19464 D64 -0.01067 -0.00006 -0.00178 -0.00105 -0.00283 -0.01349 D65 -3.13851 0.00006 -0.00004 0.00052 0.00048 -3.13803 D66 -2.17400 -0.00011 -0.00210 -0.00266 -0.00476 -2.17876 D67 0.98134 0.00001 -0.00037 -0.00109 -0.00145 0.97989 D68 -1.93337 0.00006 0.00179 0.00168 0.00347 -1.92990 D69 1.19447 -0.00006 0.00006 0.00011 0.00017 1.19464 D70 0.01067 0.00006 0.00178 0.00105 0.00283 0.01349 D71 3.13851 -0.00006 0.00004 -0.00052 -0.00048 3.13803 D72 2.17400 0.00011 0.00210 0.00266 0.00476 2.17876 D73 -0.98134 -0.00001 0.00037 0.00109 0.00145 -0.97989 D74 -0.01829 -0.00011 -0.00305 -0.00182 -0.00488 -0.02317 D75 3.13582 0.00001 -0.00149 -0.00036 -0.00185 3.13397 D76 0.01829 0.00011 0.00305 0.00182 0.00488 0.02317 D77 -3.13582 -0.00001 0.00149 0.00036 0.00185 -3.13397 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.012567 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-1.190826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008611 -0.038781 0.013390 2 6 0 -0.009356 -0.020755 1.537091 3 6 0 1.268201 -0.020755 1.943040 4 6 0 2.147114 -0.038781 0.698381 5 6 0 1.260282 -0.888370 -0.245304 6 1 0 1.149100 -1.917449 0.104595 7 1 0 1.592299 -0.898591 -1.290189 8 6 0 1.976208 1.390559 0.050900 9 6 0 0.504691 1.390559 -0.416681 10 1 0 -0.121631 2.184452 -0.003374 11 6 0 0.585021 1.560691 -1.923640 12 8 0 1.919823 1.634065 -2.320937 13 6 0 2.780469 1.560691 -1.226027 14 8 0 3.968704 1.614509 -1.363347 15 8 0 -0.306007 1.614509 -2.721653 16 1 0 2.249081 2.184452 0.749930 17 1 0 3.188906 -0.335303 0.827678 18 1 0 1.639491 0.076566 2.957813 19 1 0 -0.898300 0.076566 2.151419 20 1 0 -0.933955 -0.335303 -0.482378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523808 0.000000 3 C 2.313898 1.340502 0.000000 4 C 2.261938 2.313898 1.523808 0.000000 5 C 1.548810 2.354074 2.354074 1.548810 0.000000 6 H 2.208621 2.644147 2.644147 2.208621 1.092608 7 H 2.236404 3.365919 3.365919 2.236404 1.096415 8 C 2.446207 2.853601 2.464402 1.578434 2.407033 9 C 1.578434 2.464402 2.853601 2.446207 2.407033 10 H 2.226167 2.692318 3.253167 3.253065 3.377936 11 C 2.581239 3.851093 4.233075 3.445785 3.044781 12 O 3.459241 4.620015 4.620015 3.459241 3.332555 13 C 3.445785 4.233075 3.851093 2.581239 3.044781 14 O 4.521925 5.187638 4.571542 3.209716 3.853566 15 O 3.209716 4.571542 5.187638 4.521925 3.853566 16 H 3.253065 3.253167 2.692318 2.226167 3.377936 17 H 3.312869 3.291061 2.243229 1.090859 2.275250 18 H 3.376266 2.178674 1.084939 2.318625 3.366728 19 H 2.318625 1.084939 2.178674 3.376266 3.366728 20 H 1.090859 2.243229 3.291061 3.312869 2.275250 6 7 8 9 10 6 H 0.000000 7 H 1.783233 0.000000 8 C 3.410265 2.680693 0.000000 9 C 3.410265 2.680693 1.544018 0.000000 10 H 4.295580 3.754811 2.243689 1.092414 0.000000 11 C 4.065634 2.732020 2.421395 1.518658 2.139126 12 O 4.369264 2.753916 2.384970 2.384970 3.137126 13 C 4.065634 2.732020 1.518658 2.421395 3.210319 14 O 4.751815 3.459526 2.453627 3.598015 4.348011 15 O 4.751815 3.459526 3.598015 2.453627 2.783501 16 H 4.295580 3.754811 1.092414 2.243689 2.487517 17 H 2.680829 2.711422 2.247804 3.425206 4.242578 18 H 3.515314 4.358748 3.207819 3.794938 4.038980 19 H 3.515314 4.358748 3.794938 3.207819 3.112801 20 H 2.680829 2.711422 3.425206 2.247804 2.690443 11 12 13 14 15 11 C 0.000000 12 O 1.394605 0.000000 13 C 2.303618 1.394605 0.000000 14 O 3.430179 2.261697 1.197353 0.000000 15 O 1.197353 2.261697 3.430179 4.485326 0.000000 16 H 3.210319 3.137126 2.139126 2.783501 4.348011 17 H 4.236125 3.924635 2.824769 3.034871 5.349200 18 H 5.209906 5.510861 4.583555 5.144212 6.197304 19 H 4.583555 5.510861 5.209906 6.197304 5.144212 20 H 2.824769 3.924635 4.236125 5.349200 3.034871 16 17 18 19 20 16 H 0.000000 17 H 2.690443 0.000000 18 H 3.112801 2.666045 0.000000 19 H 4.038980 4.315921 2.662829 0.000000 20 H 4.242578 4.325994 4.315921 2.666045 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.322824 1.195839 1.130969 2 6 0 -0.372501 2.471085 0.670251 3 6 0 -0.372501 2.471085 -0.670251 4 6 0 0.322824 1.195839 -1.130969 5 6 0 1.368810 1.035722 0.000000 6 1 0 2.106616 1.841597 0.000000 7 1 0 1.890701 0.071484 0.000000 8 6 0 -0.676045 0.027566 -0.772009 9 6 0 -0.676045 0.027566 0.772009 10 1 0 -1.650706 0.171985 1.243758 11 6 0 -0.143212 -1.342895 1.151809 12 8 0 0.158146 -2.069148 0.000000 13 6 0 -0.143212 -1.342895 -1.151809 14 8 0 0.038765 -1.801781 -2.242663 15 8 0 0.038765 -1.801781 2.242663 16 1 0 -1.650706 0.171985 -1.243758 17 1 0 0.674840 1.164615 -2.162997 18 1 0 -0.858322 3.180968 -1.331414 19 1 0 -0.858322 3.180968 1.331414 20 1 0 0.674840 1.164615 2.162997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5752095 1.0283095 0.7220613 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.4702949367 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.58D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000379 Ang= 0.04 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') 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") 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) = -573.426214265 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0090 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 0.000120814 -0.000046087 0.000049319 2 6 0.000073732 -0.000047651 -0.000008547 3 6 -0.000055275 -0.000047651 -0.000049539 4 6 -0.000127123 -0.000046087 -0.000029465 5 6 -0.000009858 -0.000010964 0.000031024 6 1 -0.000008062 -0.000046231 0.000025372 7 1 0.000004867 0.000009737 -0.000015316 8 6 -0.000045102 0.000079625 0.000050982 9 6 0.000007402 0.000079625 0.000067666 10 1 -0.000025093 0.000010044 0.000033880 11 6 0.000515579 -0.000021053 -0.000171469 12 8 -0.000130397 -0.000053563 0.000410372 13 6 -0.000322037 -0.000021053 -0.000437625 14 8 -0.000025594 0.000037623 -0.000020912 15 8 0.000032971 0.000037623 -0.000002302 16 1 0.000000933 0.000010044 0.000042150 17 1 0.000036639 0.000023311 -0.000016179 18 1 -0.000006566 0.000014699 0.000039172 19 1 -0.000017249 0.000014699 0.000035777 20 1 -0.000020580 0.000023311 -0.000034360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515579 RMS 0.000120862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415043 RMS 0.000059402 Search for a local minimum. Step number 7 out of a maximum of 120 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 3 4 5 6 7 DE= -1.20D-05 DEPred=-1.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.6253D+00 5.9004D-02 Trust test= 1.01D+00 RLast= 1.97D-02 DXMaxT set to 9.66D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00472 0.00609 0.00946 0.01206 0.01626 Eigenvalues --- 0.01822 0.01914 0.02980 0.03015 0.03665 Eigenvalues --- 0.03752 0.04468 0.04563 0.04697 0.04830 Eigenvalues --- 0.05255 0.05357 0.05371 0.05707 0.06700 Eigenvalues --- 0.07438 0.07961 0.09233 0.09924 0.11479 Eigenvalues --- 0.11847 0.15625 0.15771 0.16941 0.20194 Eigenvalues --- 0.22754 0.23160 0.24579 0.24996 0.25298 Eigenvalues --- 0.27513 0.27671 0.28266 0.29779 0.31182 Eigenvalues --- 0.31786 0.31927 0.31994 0.32038 0.32424 Eigenvalues --- 0.32715 0.33002 0.33462 0.34750 0.35537 Eigenvalues --- 0.50371 0.51714 0.98105 0.99173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.27053124D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10812 -0.02791 -0.03813 -0.02656 -0.01551 Iteration 1 RMS(Cart)= 0.00046038 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001436 ClnCor: largest displacement from symmetrization is 9.32D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87958 0.00001 -0.00010 0.00009 -0.00001 2.87957 R2 2.92683 -0.00005 0.00002 -0.00012 -0.00010 2.92673 R3 2.98281 0.00007 0.00033 0.00000 0.00033 2.98314 R4 2.06142 0.00003 -0.00002 0.00009 0.00007 2.06149 R5 2.53318 -0.00006 0.00013 -0.00023 -0.00009 2.53309 R6 2.05024 0.00004 -0.00004 0.00015 0.00011 2.05035 R7 2.87958 0.00001 -0.00010 0.00009 -0.00001 2.87957 R8 2.05024 0.00004 -0.00004 0.00015 0.00011 2.05035 R9 2.92683 -0.00005 0.00002 -0.00012 -0.00010 2.92673 R10 2.98281 0.00007 0.00033 0.00000 0.00033 2.98314 R11 2.06142 0.00003 -0.00002 0.00009 0.00007 2.06149 R12 2.06473 0.00005 -0.00003 0.00021 0.00018 2.06491 R13 2.07192 0.00001 -0.00001 0.00008 0.00008 2.07200 R14 2.91777 -0.00017 -0.00011 -0.00018 -0.00029 2.91748 R15 2.86985 0.00008 -0.00011 0.00036 0.00026 2.87011 R16 2.06436 0.00003 -0.00008 0.00013 0.00005 2.06441 R17 2.06436 0.00003 -0.00008 0.00013 0.00005 2.06441 R18 2.86985 0.00008 -0.00011 0.00036 0.00026 2.87011 R19 2.63542 -0.00042 -0.00063 -0.00078 -0.00141 2.63401 R20 2.26267 -0.00002 0.00019 -0.00009 0.00010 2.26276 R21 2.63542 -0.00042 -0.00063 -0.00078 -0.00141 2.63401 R22 2.26267 -0.00002 0.00019 -0.00009 0.00010 2.26276 A1 1.74559 0.00000 -0.00014 0.00014 0.00000 1.74559 A2 1.83578 0.00000 -0.00001 0.00016 0.00014 1.83592 A3 2.04569 0.00001 -0.00016 0.00018 0.00003 2.04572 A4 1.75666 0.00002 0.00013 0.00015 0.00028 1.75694 A5 2.06003 -0.00002 -0.00017 0.00015 -0.00002 2.06001 A6 1.98032 -0.00001 0.00035 -0.00070 -0.00035 1.97998 A7 1.87795 -0.00001 0.00000 -0.00010 -0.00010 1.87785 A8 2.17445 0.00003 0.00016 0.00011 0.00027 2.17472 A9 2.22610 -0.00002 -0.00012 -0.00009 -0.00022 2.22589 A10 1.87795 -0.00001 0.00000 -0.00010 -0.00010 1.87785 A11 2.22610 -0.00002 -0.00012 -0.00009 -0.00022 2.22589 A12 2.17445 0.00003 0.00016 0.00011 0.00027 2.17472 A13 1.74559 0.00000 -0.00014 0.00014 0.00000 1.74559 A14 1.83578 0.00000 -0.00001 0.00016 0.00014 1.83592 A15 2.04569 0.00001 -0.00016 0.00018 0.00003 2.04572 A16 1.75666 0.00002 0.00013 0.00015 0.00028 1.75694 A17 2.06003 -0.00002 -0.00017 0.00015 -0.00002 2.06001 A18 1.98032 -0.00001 0.00035 -0.00070 -0.00035 1.97998 A19 1.63728 -0.00002 0.00003 -0.00029 -0.00026 1.63702 A20 1.96037 0.00002 -0.00004 0.00006 0.00001 1.96038 A21 1.99586 -0.00001 0.00022 -0.00014 0.00007 1.99594 A22 1.96037 0.00002 -0.00004 0.00006 0.00001 1.96038 A23 1.99586 -0.00001 0.00022 -0.00014 0.00007 1.99594 A24 1.90416 0.00000 -0.00031 0.00037 0.00005 1.90422 A25 1.80022 0.00000 0.00001 -0.00010 -0.00009 1.80013 A26 1.97036 0.00004 -0.00027 -0.00002 -0.00028 1.97008 A27 1.94825 -0.00002 -0.00035 0.00019 -0.00017 1.94808 A28 1.82357 -0.00009 -0.00015 -0.00018 -0.00035 1.82321 A29 2.01733 0.00002 0.00040 -0.00002 0.00038 2.01771 A30 1.90111 0.00004 0.00036 0.00010 0.00045 1.90157 A31 1.80022 0.00000 0.00001 -0.00010 -0.00009 1.80013 A32 1.94825 -0.00002 -0.00035 0.00019 -0.00017 1.94808 A33 1.97036 0.00004 -0.00027 -0.00002 -0.00028 1.97008 A34 2.01733 0.00002 0.00040 -0.00002 0.00038 2.01771 A35 1.82357 -0.00009 -0.00015 -0.00018 -0.00035 1.82321 A36 1.90111 0.00004 0.00036 0.00010 0.00045 1.90157 A37 1.91687 0.00006 0.00026 0.00009 0.00026 1.91713 A38 2.24852 0.00000 -0.00032 0.00010 -0.00022 2.24830 A39 2.11767 -0.00006 0.00015 -0.00019 -0.00004 2.11764 A40 1.94360 0.00006 0.00005 0.00019 0.00014 1.94375 A41 1.91687 0.00006 0.00026 0.00009 0.00026 1.91713 A42 2.24852 0.00000 -0.00032 0.00010 -0.00022 2.24830 A43 2.11767 -0.00006 0.00015 -0.00019 -0.00004 2.11764 D1 0.58459 0.00002 0.00010 0.00016 0.00025 0.58484 D2 -2.65423 0.00001 0.00049 -0.00075 -0.00026 -2.65449 D3 -1.23101 0.00000 0.00001 -0.00009 -0.00008 -1.23109 D4 1.81335 -0.00001 0.00040 -0.00099 -0.00059 1.81276 D5 2.83358 0.00001 -0.00034 0.00059 0.00024 2.83383 D6 -0.40524 0.00000 0.00005 -0.00032 -0.00027 -0.40551 D7 -0.87873 -0.00003 -0.00020 -0.00014 -0.00033 -0.87907 D8 1.14633 -0.00001 -0.00024 -0.00020 -0.00044 1.14588 D9 -2.95453 0.00000 -0.00053 0.00023 -0.00030 -2.95483 D10 1.00076 -0.00003 -0.00021 0.00010 -0.00012 1.00064 D11 3.02582 -0.00001 -0.00025 0.00003 -0.00023 3.02559 D12 -1.07504 0.00000 -0.00054 0.00046 -0.00008 -1.07512 D13 -3.11833 -0.00004 0.00024 -0.00059 -0.00035 -3.11868 D14 -1.09327 -0.00002 0.00020 -0.00066 -0.00046 -1.09373 D15 1.08906 -0.00001 -0.00009 -0.00022 -0.00032 1.08875 D16 1.17550 0.00001 0.00000 0.00010 0.00009 1.17559 D17 -1.00135 0.00000 -0.00030 0.00008 -0.00022 -1.00158 D18 3.13327 -0.00007 -0.00029 -0.00018 -0.00049 3.13279 D19 -0.63188 0.00000 0.00011 -0.00014 -0.00003 -0.63191 D20 -2.80873 -0.00001 -0.00019 -0.00016 -0.00035 -2.80908 D21 1.32590 -0.00007 -0.00017 -0.00042 -0.00061 1.32529 D22 -2.84981 0.00002 0.00003 -0.00004 0.00000 -2.84982 D23 1.25652 0.00001 -0.00027 -0.00006 -0.00032 1.25620 D24 -0.89204 -0.00006 -0.00025 -0.00032 -0.00058 -0.89262 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.04062 -0.00001 0.00043 -0.00093 -0.00050 3.04013 D27 -3.04062 0.00001 -0.00043 0.00093 0.00050 -3.04013 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58459 -0.00002 -0.00010 -0.00016 -0.00025 -0.58484 D30 1.23101 0.00000 -0.00001 0.00009 0.00008 1.23109 D31 -2.83358 -0.00001 0.00034 -0.00059 -0.00024 -2.83383 D32 2.65423 -0.00001 -0.00049 0.00075 0.00026 2.65449 D33 -1.81335 0.00001 -0.00040 0.00099 0.00059 -1.81276 D34 0.40524 0.00000 -0.00005 0.00032 0.00027 0.40551 D35 0.87873 0.00003 0.00020 0.00014 0.00033 0.87907 D36 -1.14633 0.00001 0.00024 0.00020 0.00044 -1.14588 D37 2.95453 0.00000 0.00053 -0.00023 0.00030 2.95483 D38 -1.00076 0.00003 0.00021 -0.00010 0.00012 -1.00064 D39 -3.02582 0.00001 0.00025 -0.00003 0.00023 -3.02559 D40 1.07504 0.00000 0.00054 -0.00046 0.00008 1.07512 D41 3.11833 0.00004 -0.00024 0.00059 0.00035 3.11868 D42 1.09327 0.00002 -0.00020 0.00066 0.00046 1.09373 D43 -1.08906 0.00001 0.00009 0.00022 0.00032 -1.08875 D44 -1.17550 -0.00001 0.00000 -0.00010 -0.00009 -1.17559 D45 -3.13327 0.00007 0.00029 0.00018 0.00049 -3.13279 D46 1.00135 0.00000 0.00030 -0.00008 0.00022 1.00158 D47 0.63188 0.00000 -0.00011 0.00014 0.00003 0.63191 D48 -1.32590 0.00007 0.00017 0.00042 0.00061 -1.32529 D49 2.80873 0.00001 0.00019 0.00016 0.00035 2.80908 D50 2.84981 -0.00002 -0.00003 0.00004 0.00000 2.84982 D51 0.89204 0.00006 0.00025 0.00032 0.00058 0.89262 D52 -1.25652 -0.00001 0.00027 0.00006 0.00032 -1.25620 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13108 -0.00001 -0.00021 0.00016 -0.00005 2.13103 D55 -2.06339 -0.00002 0.00035 0.00014 0.00049 -2.06290 D56 2.06339 0.00002 -0.00035 -0.00014 -0.00049 2.06290 D57 -2.08871 0.00000 -0.00056 0.00002 -0.00054 -2.08925 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13108 0.00001 0.00021 -0.00016 0.00005 -2.13103 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.08871 0.00000 0.00056 -0.00002 0.00054 2.08925 D62 1.92990 -0.00002 -0.00135 -0.00023 -0.00159 1.92831 D63 -1.19464 -0.00003 -0.00169 -0.00002 -0.00171 -1.19635 D64 -0.01349 0.00000 -0.00116 0.00000 -0.00117 -0.01466 D65 -3.13803 -0.00001 -0.00149 0.00020 -0.00129 -3.13932 D66 -2.17876 0.00001 -0.00174 0.00007 -0.00167 -2.18042 D67 0.97989 0.00000 -0.00207 0.00028 -0.00179 0.97810 D68 -1.92990 0.00002 0.00135 0.00023 0.00159 -1.92831 D69 1.19464 0.00003 0.00169 0.00002 0.00171 1.19635 D70 0.01349 0.00000 0.00116 0.00000 0.00117 0.01466 D71 3.13803 0.00001 0.00149 -0.00020 0.00129 3.13932 D72 2.17876 -0.00001 0.00174 -0.00007 0.00167 2.18042 D73 -0.97989 0.00000 0.00207 -0.00028 0.00179 -0.97810 D74 -0.02317 0.00000 -0.00201 -0.00001 -0.00201 -0.02518 D75 3.13397 -0.00001 -0.00230 0.00017 -0.00212 3.13185 D76 0.02317 0.00000 0.00201 0.00001 0.00201 0.02518 D77 -3.13397 0.00001 0.00230 -0.00017 0.00212 -3.13185 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003699 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.016622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008438 -0.038734 0.013422 2 6 0 -0.009339 -0.021061 1.537120 3 6 0 1.268170 -0.021061 1.943053 4 6 0 2.146954 -0.038734 0.698307 5 6 0 1.260288 -0.888461 -0.245324 6 1 0 1.149050 -1.917574 0.104753 7 1 0 1.592317 -0.898789 -1.290247 8 6 0 1.976095 1.390884 0.051002 9 6 0 0.504725 1.390884 -0.416532 10 1 0 -0.121992 2.184527 -0.003274 11 6 0 0.585615 1.560565 -1.923649 12 8 0 1.919778 1.632107 -2.320797 13 6 0 2.779990 1.560565 -1.226378 14 8 0 3.968222 1.615436 -1.363745 15 8 0 -0.305384 1.615436 -2.721700 16 1 0 2.249318 2.184527 0.750219 17 1 0 3.188880 -0.334991 0.827446 18 1 0 1.639268 0.076497 2.957936 19 1 0 -0.898189 0.076497 2.151649 20 1 0 -0.933800 -0.334991 -0.482553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523801 0.000000 3 C 2.313767 1.340452 0.000000 4 C 2.261589 2.313767 1.523801 0.000000 5 C 1.548758 2.354026 2.354026 1.548758 0.000000 6 H 2.208656 2.643917 2.643917 2.208656 1.092703 7 H 2.236440 3.365963 3.365963 2.236440 1.096456 8 C 2.446138 2.853784 2.464671 1.578608 2.407406 9 C 1.578608 2.464671 2.853784 2.446138 2.407406 10 H 2.226221 2.692606 3.253515 3.253186 3.378246 11 C 2.581260 3.851290 4.233062 3.445315 3.044617 12 O 3.458078 4.619305 4.619305 3.458078 3.331033 13 C 3.445315 4.233062 3.851290 2.581260 3.044617 14 O 4.521801 5.187882 4.572014 3.210194 3.853994 15 O 3.210194 4.572014 5.187882 4.521801 3.853994 16 H 3.253186 3.253515 2.692606 2.226221 3.378246 17 H 3.312589 3.291017 2.243269 1.090896 2.275221 18 H 3.376149 2.178564 1.084997 2.318825 3.366845 19 H 2.318825 1.084997 2.178564 3.376149 3.366845 20 H 1.090896 2.243269 3.291017 3.312589 2.275221 6 7 8 9 10 6 H 0.000000 7 H 1.783376 0.000000 8 C 3.410687 2.681201 0.000000 9 C 3.410687 2.681201 1.543865 0.000000 10 H 4.295864 3.755262 2.243832 1.092439 0.000000 11 C 4.065627 2.731862 2.421048 1.518795 2.139597 12 O 4.367785 2.752217 2.384699 2.384699 3.137658 13 C 4.065627 2.731862 1.518795 2.421048 3.210422 14 O 4.752512 3.460008 2.453671 3.597700 4.347941 15 O 4.752512 3.460008 3.597700 2.453671 2.783404 16 H 4.295864 3.755262 1.092439 2.243832 2.488144 17 H 2.681000 2.711366 2.247745 3.425028 4.242633 18 H 3.515294 4.358950 3.208011 3.794975 4.039133 19 H 3.515294 4.358950 3.794975 3.208011 3.112871 20 H 2.681000 2.711366 3.425028 2.247745 2.690114 11 12 13 14 15 11 C 0.000000 12 O 1.393856 0.000000 13 C 2.302492 1.393856 0.000000 14 O 3.429072 2.261050 1.197403 0.000000 15 O 1.197403 2.261050 3.429072 4.484166 0.000000 16 H 3.210422 3.137658 2.139597 2.783404 4.347941 17 H 4.235404 3.923203 2.824627 3.035268 5.348877 18 H 5.209849 5.510320 4.583905 5.144831 6.197441 19 H 4.583905 5.510320 5.209849 6.197441 5.144831 20 H 2.824627 3.923203 4.235404 5.348877 3.035268 16 17 18 19 20 16 H 0.000000 17 H 2.690114 0.000000 18 H 3.112871 2.666385 0.000000 19 H 4.039133 4.315897 2.662478 0.000000 20 H 4.242633 4.325805 4.315897 2.666385 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.322778 1.195812 1.130794 2 6 0 -0.372236 2.471274 0.670226 3 6 0 -0.372236 2.471274 -0.670226 4 6 0 0.322778 1.195812 -1.130794 5 6 0 1.368882 1.035744 0.000000 6 1 0 2.106644 1.841788 0.000000 7 1 0 1.890872 0.071513 0.000000 8 6 0 -0.676428 0.027562 -0.771932 9 6 0 -0.676428 0.027562 0.771932 10 1 0 -1.650899 0.172177 1.244072 11 6 0 -0.143068 -1.342981 1.151246 12 8 0 0.159740 -2.068085 0.000000 13 6 0 -0.143068 -1.342981 -1.151246 14 8 0 0.037992 -1.802401 -2.242083 15 8 0 0.037992 -1.802401 2.242083 16 1 0 -1.650899 0.172177 -1.244072 17 1 0 0.674649 1.164290 -2.162902 18 1 0 -0.858330 3.181197 -1.331239 19 1 0 -0.858330 3.181197 1.331239 20 1 0 0.674649 1.164290 2.162902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5757571 1.0282124 0.7221617 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.5132364861 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.58D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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') 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") 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) = -573.426215359 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0090 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 -0.000012350 -0.000049222 -0.000000989 2 6 0.000003108 0.000002025 -0.000010143 3 6 0.000003317 0.000002025 -0.000010077 4 6 0.000010656 -0.000049222 0.000006321 5 6 -0.000003251 0.000006781 0.000010231 6 1 -0.000000530 0.000018842 0.000001669 7 1 -0.000005048 0.000007584 0.000015887 8 6 -0.000014815 0.000010012 0.000053838 9 6 -0.000018979 0.000010012 0.000052515 10 1 0.000001446 0.000002413 -0.000000899 11 6 0.000014249 -0.000015888 -0.000072046 12 8 -0.000019055 0.000018642 0.000059969 13 6 0.000029951 -0.000015888 -0.000067056 14 8 -0.000009200 0.000012784 -0.000005558 15 8 0.000010721 0.000012784 0.000000772 16 1 -0.000000662 0.000002413 -0.000001569 17 1 0.000015028 0.000014806 -0.000006424 18 1 0.000004417 -0.000002855 -0.000005489 19 1 -0.000000438 -0.000002855 -0.000007032 20 1 -0.000008563 0.000014806 -0.000013920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072046 RMS 0.000022338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049260 RMS 0.000009940 Search for a local minimum. Step number 8 out of a maximum of 120 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 3 4 5 6 7 8 DE= -1.09D-06 DEPred=-1.02D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-03 DXNew= 1.6253D+00 2.3220D-02 Trust test= 1.08D+00 RLast= 7.74D-03 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00472 0.00621 0.00947 0.01209 0.01626 Eigenvalues --- 0.01824 0.01914 0.02980 0.03005 0.03719 Eigenvalues --- 0.03752 0.04466 0.04573 0.04734 0.04832 Eigenvalues --- 0.05254 0.05369 0.05383 0.05724 0.06698 Eigenvalues --- 0.07528 0.07962 0.09275 0.09934 0.11476 Eigenvalues --- 0.11869 0.15643 0.15769 0.16939 0.19634 Eigenvalues --- 0.22997 0.23157 0.24579 0.24996 0.25181 Eigenvalues --- 0.26193 0.27671 0.28235 0.29778 0.31118 Eigenvalues --- 0.31689 0.31927 0.31996 0.32038 0.32438 Eigenvalues --- 0.32737 0.33034 0.33462 0.34212 0.35027 Eigenvalues --- 0.50371 0.51927 0.98307 0.99173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.10340953D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02975 -0.03346 0.00645 -0.00107 -0.00166 Iteration 1 RMS(Cart)= 0.00008402 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87957 -0.00001 0.00000 -0.00002 -0.00002 2.87954 R2 2.92673 -0.00001 0.00000 -0.00003 -0.00003 2.92670 R3 2.98314 0.00001 0.00002 0.00001 0.00002 2.98316 R4 2.06149 0.00001 0.00000 0.00003 0.00003 2.06153 R5 2.53309 0.00001 0.00000 0.00003 0.00003 2.53312 R6 2.05035 0.00000 0.00000 -0.00001 0.00000 2.05034 R7 2.87957 -0.00001 0.00000 -0.00002 -0.00002 2.87954 R8 2.05035 0.00000 0.00000 -0.00001 0.00000 2.05034 R9 2.92673 -0.00001 0.00000 -0.00003 -0.00003 2.92670 R10 2.98314 0.00001 0.00002 0.00001 0.00002 2.98316 R11 2.06149 0.00001 0.00000 0.00003 0.00003 2.06153 R12 2.06491 -0.00002 0.00000 -0.00005 -0.00005 2.06486 R13 2.07200 -0.00002 0.00000 -0.00005 -0.00004 2.07196 R14 2.91748 0.00002 -0.00002 0.00009 0.00007 2.91756 R15 2.87011 0.00005 0.00001 0.00016 0.00017 2.87028 R16 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R17 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R18 2.87011 0.00005 0.00001 0.00016 0.00017 2.87028 R19 2.63401 -0.00003 -0.00006 -0.00008 -0.00014 2.63387 R20 2.26276 -0.00001 0.00001 0.00000 0.00000 2.26277 R21 2.63401 -0.00003 -0.00006 -0.00008 -0.00014 2.63387 R22 2.26276 -0.00001 0.00001 0.00000 0.00000 2.26277 A1 1.74559 -0.00001 -0.00002 -0.00004 -0.00006 1.74553 A2 1.83592 -0.00001 0.00001 -0.00010 -0.00009 1.83584 A3 2.04572 0.00001 -0.00001 0.00012 0.00011 2.04583 A4 1.75694 0.00000 0.00003 -0.00003 0.00000 1.75694 A5 2.06001 0.00001 -0.00001 0.00013 0.00012 2.06013 A6 1.97998 0.00000 0.00001 -0.00011 -0.00011 1.97987 A7 1.87785 0.00000 0.00000 0.00003 0.00003 1.87788 A8 2.17472 -0.00001 0.00001 -0.00005 -0.00004 2.17468 A9 2.22589 0.00000 -0.00001 0.00001 0.00000 2.22589 A10 1.87785 0.00000 0.00000 0.00003 0.00003 1.87788 A11 2.22589 0.00000 -0.00001 0.00001 0.00000 2.22589 A12 2.17472 -0.00001 0.00001 -0.00005 -0.00004 2.17468 A13 1.74559 -0.00001 -0.00002 -0.00004 -0.00006 1.74553 A14 1.83592 -0.00001 0.00001 -0.00010 -0.00009 1.83584 A15 2.04572 0.00001 -0.00001 0.00012 0.00011 2.04583 A16 1.75694 0.00000 0.00003 -0.00003 0.00000 1.75694 A17 2.06001 0.00001 -0.00001 0.00013 0.00012 2.06013 A18 1.97998 0.00000 0.00001 -0.00011 -0.00011 1.97987 A19 1.63702 0.00002 -0.00001 0.00012 0.00012 1.63714 A20 1.96038 0.00000 0.00000 -0.00007 -0.00007 1.96031 A21 1.99594 -0.00001 0.00001 -0.00003 -0.00002 1.99592 A22 1.96038 0.00000 0.00000 -0.00007 -0.00007 1.96031 A23 1.99594 -0.00001 0.00001 -0.00003 -0.00002 1.99592 A24 1.90422 0.00001 -0.00001 0.00006 0.00005 1.90427 A25 1.80013 0.00000 0.00000 0.00002 0.00002 1.80015 A26 1.97008 0.00000 0.00000 0.00002 0.00002 1.97010 A27 1.94808 0.00000 -0.00001 0.00003 0.00002 1.94811 A28 1.82321 -0.00001 -0.00002 -0.00001 -0.00003 1.82318 A29 2.01771 0.00000 0.00001 0.00000 0.00001 2.01772 A30 1.90157 0.00000 0.00002 -0.00006 -0.00003 1.90153 A31 1.80013 0.00000 0.00000 0.00002 0.00002 1.80015 A32 1.94808 0.00000 -0.00001 0.00003 0.00002 1.94811 A33 1.97008 0.00000 0.00000 0.00002 0.00002 1.97010 A34 2.01771 0.00000 0.00001 0.00000 0.00001 2.01772 A35 1.82321 -0.00001 -0.00002 -0.00001 -0.00003 1.82318 A36 1.90157 0.00000 0.00002 -0.00006 -0.00003 1.90153 A37 1.91713 -0.00001 0.00003 -0.00006 -0.00003 1.91710 A38 2.24830 0.00002 -0.00001 0.00005 0.00004 2.24834 A39 2.11764 0.00000 -0.00001 0.00000 -0.00001 2.11763 A40 1.94375 0.00004 -0.00001 0.00015 0.00014 1.94388 A41 1.91713 -0.00001 0.00003 -0.00006 -0.00003 1.91710 A42 2.24830 0.00002 -0.00001 0.00005 0.00004 2.24834 A43 2.11764 0.00000 -0.00001 0.00000 -0.00001 2.11763 D1 0.58484 -0.00001 0.00003 -0.00008 -0.00005 0.58479 D2 -2.65449 -0.00001 0.00003 -0.00010 -0.00008 -2.65457 D3 -1.23109 0.00000 0.00000 -0.00001 -0.00001 -1.23110 D4 1.81276 0.00000 0.00000 -0.00004 -0.00003 1.81273 D5 2.83383 0.00000 -0.00001 0.00014 0.00013 2.83395 D6 -0.40551 0.00000 -0.00001 0.00011 0.00010 -0.40541 D7 -0.87907 0.00000 -0.00004 0.00007 0.00003 -0.87904 D8 1.14588 0.00000 -0.00005 0.00004 -0.00001 1.14588 D9 -2.95483 0.00001 -0.00005 0.00005 0.00000 -2.95483 D10 1.00064 -0.00001 -0.00003 -0.00005 -0.00008 1.00056 D11 3.02559 0.00000 -0.00004 -0.00008 -0.00011 3.02548 D12 -1.07512 0.00000 -0.00004 -0.00007 -0.00011 -1.07523 D13 -3.11868 -0.00001 -0.00001 -0.00013 -0.00014 -3.11882 D14 -1.09373 -0.00001 -0.00001 -0.00017 -0.00018 -1.09391 D15 1.08875 0.00000 -0.00002 -0.00016 -0.00018 1.08857 D16 1.17559 0.00000 0.00000 -0.00001 -0.00001 1.17558 D17 -1.00158 0.00000 0.00000 -0.00004 -0.00004 -1.00162 D18 3.13279 -0.00001 -0.00002 -0.00001 -0.00003 3.13276 D19 -0.63191 0.00001 0.00001 0.00007 0.00008 -0.63183 D20 -2.80908 0.00001 0.00001 0.00004 0.00005 -2.80903 D21 1.32529 0.00000 -0.00001 0.00007 0.00006 1.32535 D22 -2.84982 0.00000 0.00000 -0.00001 -0.00001 -2.84983 D23 1.25620 0.00000 0.00000 -0.00004 -0.00004 1.25616 D24 -0.89262 0.00000 -0.00002 -0.00001 -0.00003 -0.89265 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.04013 0.00000 0.00000 -0.00003 -0.00003 3.04010 D27 -3.04013 0.00000 0.00000 0.00003 0.00003 -3.04010 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58484 0.00001 -0.00003 0.00008 0.00005 -0.58479 D30 1.23109 0.00000 0.00000 0.00001 0.00001 1.23110 D31 -2.83383 0.00000 0.00001 -0.00014 -0.00013 -2.83395 D32 2.65449 0.00001 -0.00003 0.00010 0.00008 2.65457 D33 -1.81276 0.00000 0.00000 0.00004 0.00003 -1.81273 D34 0.40551 0.00000 0.00001 -0.00011 -0.00010 0.40541 D35 0.87907 0.00000 0.00004 -0.00007 -0.00003 0.87904 D36 -1.14588 0.00000 0.00005 -0.00004 0.00001 -1.14588 D37 2.95483 -0.00001 0.00005 -0.00005 0.00000 2.95483 D38 -1.00064 0.00001 0.00003 0.00005 0.00008 -1.00056 D39 -3.02559 0.00000 0.00004 0.00008 0.00011 -3.02548 D40 1.07512 0.00000 0.00004 0.00007 0.00011 1.07523 D41 3.11868 0.00001 0.00001 0.00013 0.00014 3.11882 D42 1.09373 0.00001 0.00001 0.00017 0.00018 1.09391 D43 -1.08875 0.00000 0.00002 0.00016 0.00018 -1.08857 D44 -1.17559 0.00000 0.00000 0.00001 0.00001 -1.17558 D45 -3.13279 0.00001 0.00002 0.00001 0.00003 -3.13276 D46 1.00158 0.00000 0.00000 0.00004 0.00004 1.00162 D47 0.63191 -0.00001 -0.00001 -0.00007 -0.00008 0.63183 D48 -1.32529 0.00000 0.00001 -0.00007 -0.00006 -1.32535 D49 2.80908 -0.00001 -0.00001 -0.00004 -0.00005 2.80903 D50 2.84982 0.00000 0.00000 0.00001 0.00001 2.84983 D51 0.89262 0.00000 0.00002 0.00001 0.00003 0.89265 D52 -1.25620 0.00000 0.00000 0.00004 0.00004 -1.25616 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13103 0.00000 -0.00001 0.00005 0.00004 2.13108 D55 -2.06290 0.00000 0.00001 -0.00003 -0.00002 -2.06292 D56 2.06290 0.00000 -0.00001 0.00003 0.00002 2.06292 D57 -2.08925 0.00000 -0.00002 0.00008 0.00006 -2.08919 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13103 0.00000 0.00001 -0.00005 -0.00004 -2.13108 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.08925 0.00000 0.00002 -0.00008 -0.00006 2.08919 D62 1.92831 0.00000 0.00000 0.00015 0.00015 1.92845 D63 -1.19635 -0.00001 -0.00012 0.00004 -0.00008 -1.19644 D64 -0.01466 0.00000 0.00001 0.00013 0.00014 -0.01452 D65 -3.13932 -0.00001 -0.00011 0.00001 -0.00009 -3.13942 D66 -2.18042 0.00001 0.00000 0.00017 0.00017 -2.18025 D67 0.97810 0.00000 -0.00012 0.00005 -0.00006 0.97804 D68 -1.92831 0.00000 0.00000 -0.00015 -0.00015 -1.92845 D69 1.19635 0.00001 0.00012 -0.00004 0.00008 1.19644 D70 0.01466 0.00000 -0.00001 -0.00013 -0.00014 0.01452 D71 3.13932 0.00001 0.00011 -0.00001 0.00009 3.13942 D72 2.18042 -0.00001 0.00000 -0.00017 -0.00017 2.18025 D73 -0.97810 0.00000 0.00012 -0.00005 0.00006 -0.97804 D74 -0.02518 0.00001 0.00001 0.00022 0.00023 -0.02495 D75 3.13185 0.00000 -0.00009 0.00011 0.00002 3.13187 D76 0.02518 -0.00001 -0.00001 -0.00022 -0.00023 0.02495 D77 -3.13185 0.00000 0.00009 -0.00011 -0.00002 -3.13187 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.915477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5238 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5488 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5786 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3405 -DE/DX = 0.0 ! ! R6 R(2,19) 1.085 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5238 -DE/DX = 0.0 ! ! R8 R(3,18) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5488 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5786 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0909 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0965 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5439 -DE/DX = 0.0 ! ! R15 R(8,13) 1.5188 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0924 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R18 R(9,11) 1.5188 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3939 -DE/DX = 0.0 ! ! R20 R(11,15) 1.1974 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3939 -DE/DX = 0.0 ! ! R22 R(13,14) 1.1974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.0148 -DE/DX = 0.0 ! ! A2 A(2,1,9) 105.1907 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.2108 -DE/DX = 0.0 ! ! A4 A(5,1,9) 100.6652 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0297 -DE/DX = 0.0 ! ! A6 A(9,1,20) 113.4443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5928 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6023 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.5339 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5928 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.5339 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.6023 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.0148 -DE/DX = 0.0 ! ! A14 A(3,4,8) 105.1907 -DE/DX = 0.0 ! ! A15 A(3,4,17) 117.2108 -DE/DX = 0.0 ! ! A16 A(5,4,8) 100.6652 -DE/DX = 0.0 ! ! A17 A(5,4,17) 118.0297 -DE/DX = 0.0 ! ! A18 A(8,4,17) 113.4443 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.7945 -DE/DX = 0.0 ! ! A20 A(1,5,6) 112.3215 -DE/DX = 0.0 ! ! A21 A(1,5,7) 114.3588 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.3215 -DE/DX = 0.0 ! ! A23 A(4,5,7) 114.3588 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.1035 -DE/DX = 0.0 ! ! A25 A(4,8,9) 103.1398 -DE/DX = 0.0 ! ! A26 A(4,8,13) 112.8773 -DE/DX = 0.0 ! ! A27 A(4,8,16) 111.6169 -DE/DX = 0.0 ! ! A28 A(9,8,13) 104.4625 -DE/DX = 0.0 ! ! A29 A(9,8,16) 115.6065 -DE/DX = 0.0 ! ! A30 A(13,8,16) 108.9517 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.1398 -DE/DX = 0.0 ! ! A32 A(1,9,10) 111.6169 -DE/DX = 0.0 ! ! A33 A(1,9,11) 112.8773 -DE/DX = 0.0 ! ! A34 A(8,9,10) 115.6065 -DE/DX = 0.0 ! ! A35 A(8,9,11) 104.4625 -DE/DX = 0.0 ! ! A36 A(10,9,11) 108.9517 -DE/DX = 0.0 ! ! A37 A(9,11,12) 109.8433 -DE/DX = 0.0 ! ! A38 A(9,11,15) 128.818 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.3316 -DE/DX = 0.0 ! ! A40 A(11,12,13) 111.3685 -DE/DX = 0.0 ! ! A41 A(8,13,12) 109.8433 -DE/DX = 0.0 ! ! A42 A(8,13,14) 128.818 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.3316 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.5089 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -152.0912 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -70.5362 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 103.8637 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 162.3662 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -23.2339 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -50.3668 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 65.6542 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -169.2991 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 57.3325 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) 173.3535 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -61.5998 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -178.6872 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -62.6661 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 62.3805 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 67.3564 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -57.3861 -DE/DX = 0.0 ! ! D18 D(2,1,9,11) 179.4955 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -36.2057 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -160.9482 -DE/DX = 0.0 ! ! D21 D(5,1,9,11) 75.9334 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -163.2826 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 71.9749 -DE/DX = 0.0 ! ! D24 D(20,1,9,11) -51.1435 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 174.1865 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -174.1865 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.5089 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 70.5362 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -162.3662 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 152.0912 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -103.8637 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 23.2339 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.3668 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -65.6542 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 169.2991 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -57.3325 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -173.3535 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 61.5998 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) 178.6872 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 62.6661 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -62.3805 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -67.3564 -DE/DX = 0.0 ! ! D45 D(3,4,8,13) -179.4955 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 57.3861 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 36.2057 -DE/DX = 0.0 ! ! D48 D(5,4,8,13) -75.9334 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) 160.9482 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 163.2826 -DE/DX = 0.0 ! ! D51 D(17,4,8,13) 51.1435 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) -71.9749 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 122.0991 -DE/DX = 0.0 ! ! D55 D(4,8,9,11) -118.1956 -DE/DX = 0.0 ! ! D56 D(13,8,9,1) 118.1956 -DE/DX = 0.0 ! ! D57 D(13,8,9,10) -119.7053 -DE/DX = 0.0 ! ! D58 D(13,8,9,11) 0.0 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) -122.0991 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 0.0 -DE/DX = 0.0 ! ! D61 D(16,8,9,11) 119.7053 -DE/DX = 0.0 ! ! D62 D(4,8,13,12) 110.4839 -DE/DX = 0.0 ! ! D63 D(4,8,13,14) -68.546 -DE/DX = 0.0 ! ! D64 D(9,8,13,12) -0.84 -DE/DX = 0.0 ! ! D65 D(9,8,13,14) -179.8699 -DE/DX = 0.0 ! ! D66 D(16,8,13,12) -124.929 -DE/DX = 0.0 ! ! D67 D(16,8,13,14) 56.0412 -DE/DX = 0.0 ! ! D68 D(1,9,11,12) -110.4839 -DE/DX = 0.0 ! ! D69 D(1,9,11,15) 68.546 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) 0.84 -DE/DX = 0.0 ! ! D71 D(8,9,11,15) 179.8699 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 124.929 -DE/DX = 0.0 ! ! D73 D(10,9,11,15) -56.0412 -DE/DX = 0.0 ! ! D74 D(9,11,12,13) -1.443 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) 179.4419 -DE/DX = 0.0 ! ! D76 D(11,12,13,8) 1.443 -DE/DX = 0.0 ! ! D77 D(11,12,13,14) -179.4419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008438 -0.038734 0.013422 2 6 0 -0.009339 -0.021061 1.537120 3 6 0 1.268170 -0.021061 1.943053 4 6 0 2.146954 -0.038734 0.698307 5 6 0 1.260288 -0.888461 -0.245324 6 1 0 1.149050 -1.917574 0.104753 7 1 0 1.592317 -0.898789 -1.290247 8 6 0 1.976095 1.390884 0.051002 9 6 0 0.504725 1.390884 -0.416532 10 1 0 -0.121992 2.184527 -0.003274 11 6 0 0.585615 1.560565 -1.923649 12 8 0 1.919778 1.632107 -2.320797 13 6 0 2.779990 1.560565 -1.226378 14 8 0 3.968222 1.615436 -1.363745 15 8 0 -0.305384 1.615436 -2.721700 16 1 0 2.249318 2.184527 0.750219 17 1 0 3.188880 -0.334991 0.827446 18 1 0 1.639268 0.076497 2.957936 19 1 0 -0.898189 0.076497 2.151649 20 1 0 -0.933800 -0.334991 -0.482553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523801 0.000000 3 C 2.313767 1.340452 0.000000 4 C 2.261589 2.313767 1.523801 0.000000 5 C 1.548758 2.354026 2.354026 1.548758 0.000000 6 H 2.208656 2.643917 2.643917 2.208656 1.092703 7 H 2.236440 3.365963 3.365963 2.236440 1.096456 8 C 2.446138 2.853784 2.464671 1.578608 2.407406 9 C 1.578608 2.464671 2.853784 2.446138 2.407406 10 H 2.226221 2.692606 3.253515 3.253186 3.378246 11 C 2.581260 3.851290 4.233062 3.445315 3.044617 12 O 3.458078 4.619305 4.619305 3.458078 3.331033 13 C 3.445315 4.233062 3.851290 2.581260 3.044617 14 O 4.521801 5.187882 4.572014 3.210194 3.853994 15 O 3.210194 4.572014 5.187882 4.521801 3.853994 16 H 3.253186 3.253515 2.692606 2.226221 3.378246 17 H 3.312589 3.291017 2.243269 1.090896 2.275221 18 H 3.376149 2.178564 1.084997 2.318825 3.366845 19 H 2.318825 1.084997 2.178564 3.376149 3.366845 20 H 1.090896 2.243269 3.291017 3.312589 2.275221 6 7 8 9 10 6 H 0.000000 7 H 1.783376 0.000000 8 C 3.410687 2.681201 0.000000 9 C 3.410687 2.681201 1.543865 0.000000 10 H 4.295864 3.755262 2.243832 1.092439 0.000000 11 C 4.065627 2.731862 2.421048 1.518795 2.139597 12 O 4.367785 2.752217 2.384699 2.384699 3.137658 13 C 4.065627 2.731862 1.518795 2.421048 3.210422 14 O 4.752512 3.460008 2.453671 3.597700 4.347941 15 O 4.752512 3.460008 3.597700 2.453671 2.783404 16 H 4.295864 3.755262 1.092439 2.243832 2.488144 17 H 2.681000 2.711366 2.247745 3.425028 4.242633 18 H 3.515294 4.358950 3.208011 3.794975 4.039133 19 H 3.515294 4.358950 3.794975 3.208011 3.112871 20 H 2.681000 2.711366 3.425028 2.247745 2.690114 11 12 13 14 15 11 C 0.000000 12 O 1.393856 0.000000 13 C 2.302492 1.393856 0.000000 14 O 3.429072 2.261050 1.197403 0.000000 15 O 1.197403 2.261050 3.429072 4.484166 0.000000 16 H 3.210422 3.137658 2.139597 2.783404 4.347941 17 H 4.235404 3.923203 2.824627 3.035268 5.348877 18 H 5.209849 5.510320 4.583905 5.144831 6.197441 19 H 4.583905 5.510320 5.209849 6.197441 5.144831 20 H 2.824627 3.923203 4.235404 5.348877 3.035268 16 17 18 19 20 16 H 0.000000 17 H 2.690114 0.000000 18 H 3.112871 2.666385 0.000000 19 H 4.039133 4.315897 2.662478 0.000000 20 H 4.242633 4.325805 4.315897 2.666385 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.322778 1.195812 1.130794 2 6 0 -0.372236 2.471274 0.670226 3 6 0 -0.372236 2.471274 -0.670226 4 6 0 0.322778 1.195812 -1.130794 5 6 0 1.368882 1.035744 0.000000 6 1 0 2.106644 1.841788 0.000000 7 1 0 1.890872 0.071513 0.000000 8 6 0 -0.676428 0.027562 -0.771932 9 6 0 -0.676428 0.027562 0.771932 10 1 0 -1.650899 0.172177 1.244072 11 6 0 -0.143068 -1.342981 1.151246 12 8 0 0.159740 -2.068085 0.000000 13 6 0 -0.143068 -1.342981 -1.151246 14 8 0 0.037992 -1.802401 -2.242083 15 8 0 0.037992 -1.802401 2.242083 16 1 0 -1.650899 0.172177 -1.244072 17 1 0 0.674649 1.164290 -2.162902 18 1 0 -0.858330 3.181197 -1.331239 19 1 0 -0.858330 3.181197 1.331239 20 1 0 0.674649 1.164290 2.162902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5757571 1.0282124 0.7221617 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22051 -19.16170 -19.16170 -10.33714 -10.33713 Alpha occ. eigenvalues -- -10.23071 -10.23050 -10.22513 -10.22511 -10.20774 Alpha occ. eigenvalues -- -10.20718 -10.20634 -1.13847 -1.07424 -1.03499 Alpha occ. eigenvalues -- -0.91434 -0.79988 -0.75696 -0.72828 -0.68075 Alpha occ. eigenvalues -- -0.62565 -0.61026 -0.55957 -0.54579 -0.53919 Alpha occ. eigenvalues -- -0.52216 -0.48228 -0.47656 -0.46201 -0.43956 Alpha occ. eigenvalues -- -0.43007 -0.42014 -0.41127 -0.38907 -0.38297 Alpha occ. eigenvalues -- -0.37702 -0.36444 -0.35248 -0.34995 -0.32964 Alpha occ. eigenvalues -- -0.30526 -0.27870 -0.26435 Alpha virt. eigenvalues -- -0.03314 -0.00881 -0.00504 0.08568 0.09652 Alpha virt. eigenvalues -- 0.12523 0.13773 0.14139 0.14666 0.15200 Alpha virt. eigenvalues -- 0.15231 0.15480 0.16403 0.17607 0.19379 Alpha virt. eigenvalues -- 0.19384 0.22701 0.24443 0.24850 0.27958 Alpha virt. eigenvalues -- 0.31971 0.33556 0.34972 0.36263 0.39852 Alpha virt. eigenvalues -- 0.46796 0.49064 0.50760 0.53406 0.55771 Alpha virt. eigenvalues -- 0.56278 0.56414 0.57099 0.58398 0.58761 Alpha virt. eigenvalues -- 0.60451 0.61196 0.63452 0.64594 0.65344 Alpha virt. eigenvalues -- 0.65418 0.67196 0.70810 0.72432 0.73120 Alpha virt. eigenvalues -- 0.75921 0.80394 0.80848 0.81113 0.81361 Alpha virt. eigenvalues -- 0.82786 0.83108 0.85067 0.85473 0.87649 Alpha virt. eigenvalues -- 0.90508 0.91648 0.92422 0.96469 0.97862 Alpha virt. eigenvalues -- 0.99110 0.99372 1.01236 1.03618 1.04527 Alpha virt. eigenvalues -- 1.06547 1.06554 1.12653 1.14507 1.19028 Alpha virt. eigenvalues -- 1.19234 1.26734 1.31683 1.35752 1.38904 Alpha virt. eigenvalues -- 1.39395 1.40378 1.42977 1.45149 1.52273 Alpha virt. eigenvalues -- 1.52841 1.57957 1.59723 1.62155 1.65829 Alpha virt. eigenvalues -- 1.68072 1.71889 1.72431 1.73738 1.74067 Alpha virt. eigenvalues -- 1.75751 1.78453 1.78623 1.79138 1.81162 Alpha virt. eigenvalues -- 1.82421 1.84643 1.86192 1.89833 1.93038 Alpha virt. eigenvalues -- 1.93520 1.95955 1.98147 1.99093 2.03424 Alpha virt. eigenvalues -- 2.04964 2.06588 2.09081 2.13348 2.13707 Alpha virt. eigenvalues -- 2.15690 2.18197 2.23209 2.26495 2.30392 Alpha virt. eigenvalues -- 2.30479 2.39206 2.39460 2.40949 2.44566 Alpha virt. eigenvalues -- 2.45015 2.49269 2.49578 2.53910 2.58716 Alpha virt. eigenvalues -- 2.60065 2.63823 2.64549 2.69474 2.71057 Alpha virt. eigenvalues -- 2.72584 2.73882 2.75975 2.80614 2.82254 Alpha virt. eigenvalues -- 2.87395 2.90850 2.98614 2.98882 3.13852 Alpha virt. eigenvalues -- 3.21632 4.03850 4.07973 4.18936 4.23290 Alpha virt. eigenvalues -- 4.25383 4.31900 4.43359 4.50433 4.50836 Alpha virt. eigenvalues -- 4.64400 4.78151 4.88741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015307 0.381029 -0.060462 -0.049151 0.353864 -0.031243 2 C 0.381029 4.948346 0.663395 -0.060462 -0.068098 0.000521 3 C -0.060462 0.663395 4.948346 0.381029 -0.068098 0.000521 4 C -0.049151 -0.060462 0.381029 5.015307 0.353864 -0.031243 5 C 0.353864 -0.068098 -0.068098 0.353864 5.181955 0.370981 6 H -0.031243 0.000521 0.000521 -0.031243 0.370981 0.544030 7 H -0.036545 0.005795 0.005795 -0.036545 0.365368 -0.027218 8 C -0.058983 -0.028715 -0.036847 0.336593 -0.070085 0.006279 9 C 0.336593 -0.036847 -0.028715 -0.058983 -0.070085 0.006279 10 H -0.025603 -0.005739 -0.000195 0.002634 0.006025 -0.000124 11 C -0.022051 0.003627 0.000969 -0.000135 -0.003638 -0.000090 12 O -0.000656 -0.000144 -0.000144 -0.000656 0.001920 0.000057 13 C -0.000135 0.000969 0.003627 -0.022051 -0.003638 -0.000090 14 O 0.000041 -0.000012 0.000057 0.000203 -0.000541 -0.000008 15 O 0.000203 0.000057 -0.000012 0.000041 -0.000541 -0.000008 16 H 0.002634 -0.000195 -0.005739 -0.025603 0.006025 -0.000124 17 H 0.005543 0.005976 -0.031589 0.372987 -0.031803 -0.001597 18 H 0.006022 -0.043835 0.367869 -0.044387 0.004800 0.000039 19 H -0.044387 0.367869 -0.043835 0.006022 0.004800 0.000039 20 H 0.372987 -0.031589 0.005976 0.005543 -0.031803 -0.001597 7 8 9 10 11 12 1 C -0.036545 -0.058983 0.336593 -0.025603 -0.022051 -0.000656 2 C 0.005795 -0.028715 -0.036847 -0.005739 0.003627 -0.000144 3 C 0.005795 -0.036847 -0.028715 -0.000195 0.000969 -0.000144 4 C -0.036545 0.336593 -0.058983 0.002634 -0.000135 -0.000656 5 C 0.365368 -0.070085 -0.070085 0.006025 -0.003638 0.001920 6 H -0.027218 0.006279 0.006279 -0.000124 -0.000090 0.000057 7 H 0.565557 -0.003481 -0.003481 0.000033 0.003659 0.001570 8 C -0.003481 5.426972 0.266073 -0.025239 -0.043299 -0.092311 9 C -0.003481 0.266073 5.426972 0.357252 0.291495 -0.092311 10 H 0.000033 -0.025239 0.357252 0.530549 -0.026779 0.001953 11 C 0.003659 -0.043299 0.291495 -0.026779 4.368838 0.204987 12 O 0.001570 -0.092311 -0.092311 0.001953 0.204987 8.344610 13 C 0.003659 0.291495 -0.043299 0.003197 -0.009853 0.204987 14 O -0.000156 -0.073459 0.003049 -0.000030 0.000212 -0.065926 15 O -0.000156 0.003049 -0.073459 -0.000671 0.609761 -0.065926 16 H 0.000033 0.357252 -0.025239 -0.003857 0.003197 0.001953 17 H -0.001062 -0.042947 0.005497 -0.000107 0.000072 0.000112 18 H -0.000102 0.000935 -0.000163 -0.000017 0.000009 0.000000 19 H -0.000102 -0.000163 0.000935 0.001365 -0.000109 0.000000 20 H -0.001062 0.005497 -0.042947 -0.000001 -0.001103 0.000112 13 14 15 16 17 18 1 C -0.000135 0.000041 0.000203 0.002634 0.005543 0.006022 2 C 0.000969 -0.000012 0.000057 -0.000195 0.005976 -0.043835 3 C 0.003627 0.000057 -0.000012 -0.005739 -0.031589 0.367869 4 C -0.022051 0.000203 0.000041 -0.025603 0.372987 -0.044387 5 C -0.003638 -0.000541 -0.000541 0.006025 -0.031803 0.004800 6 H -0.000090 -0.000008 -0.000008 -0.000124 -0.001597 0.000039 7 H 0.003659 -0.000156 -0.000156 0.000033 -0.001062 -0.000102 8 C 0.291495 -0.073459 0.003049 0.357252 -0.042947 0.000935 9 C -0.043299 0.003049 -0.073459 -0.025239 0.005497 -0.000163 10 H 0.003197 -0.000030 -0.000671 -0.003857 -0.000107 -0.000017 11 C -0.009853 0.000212 0.609761 0.003197 0.000072 0.000009 12 O 0.204987 -0.065926 -0.065926 0.001953 0.000112 0.000000 13 C 4.368838 0.609761 0.000212 -0.026779 -0.001103 -0.000109 14 O 0.609761 7.954709 -0.000030 -0.000671 0.003321 0.000001 15 O 0.000212 -0.000030 7.954709 -0.000030 0.000002 0.000000 16 H -0.026779 -0.000671 -0.000030 0.530549 -0.000001 0.001365 17 H -0.001103 0.003321 0.000002 -0.000001 0.561597 -0.002357 18 H -0.000109 0.000001 0.000000 0.001365 -0.002357 0.570000 19 H 0.000009 0.000000 0.000001 -0.000017 -0.000111 -0.003967 20 H 0.000072 0.000002 0.003321 -0.000107 -0.000137 -0.000111 19 20 1 C -0.044387 0.372987 2 C 0.367869 -0.031589 3 C -0.043835 0.005976 4 C 0.006022 0.005543 5 C 0.004800 -0.031803 6 H 0.000039 -0.001597 7 H -0.000102 -0.001062 8 C -0.000163 0.005497 9 C 0.000935 -0.042947 10 H 0.001365 -0.000001 11 C -0.000109 -0.001103 12 O 0.000000 0.000112 13 C 0.000009 0.000072 14 O 0.000000 0.000002 15 O 0.000001 0.003321 16 H -0.000017 -0.000107 17 H -0.000111 -0.000137 18 H -0.003967 -0.000111 19 H 0.570000 -0.002357 20 H -0.002357 0.561597 Mulliken charges: 1 1 C -0.145005 2 C -0.101947 3 C -0.101947 4 C -0.145005 5 C -0.301274 6 H 0.164597 7 H 0.158440 8 C -0.218615 9 C -0.218615 10 H 0.185354 11 C 0.620231 12 O -0.444189 13 C 0.620231 14 O -0.430521 15 O -0.430521 16 H 0.185354 17 H 0.157709 18 H 0.144006 19 H 0.144006 20 H 0.157709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012704 2 C 0.042059 3 C 0.042059 4 C 0.012704 5 C 0.021764 8 C -0.033261 9 C -0.033261 11 C 0.620231 12 O -0.444189 13 C 0.620231 14 O -0.430521 15 O -0.430521 Electronic spatial extent (au): = 1614.0419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2905 Y= 4.6913 Z= 0.0000 Tot= 4.8656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7116 YY= -74.4343 ZZ= -76.3491 XY= 0.8844 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7867 YY= -2.9359 ZZ= -4.8508 XY= 0.8844 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2374 YYY= 6.7566 ZZZ= 0.0000 XYY= -8.6133 XXY= -7.6355 XXZ= 0.0000 XZZ= -2.4518 YZZ= 24.6986 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.0799 YYYY= -1148.4449 ZZZZ= -743.8628 XXXY= 2.5709 XXXZ= 0.0000 YYYX= -14.6787 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -218.3526 XXZZ= -143.5677 YYZZ= -330.7692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2163 N-N= 7.135132364861D+02 E-N=-2.763473378501D+03 KE= 5.682916953673D+02 Symmetry A' KE= 3.398553072901D+02 Symmetry A" KE= 2.284363880771D+02 B after Tr= 0.000064 0.011115 -0.000203 Rot= 1.000000 0.000717 0.000000 0.000228 Ang= 0.09 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,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 C,4,B7,3,A6,2,D5,0 C,8,B8,4,A7,3,D6,0 H,9,B9,8,A8,4,D7,0 C,9,B10,8,A9,4,D8,0 O,11,B11,9,A10,8,D9,0 C,8,B12,4,A11,3,D10,0 O,13,B13,8,A12,4,D11,0 O,11,B14,9,A13,8,D12,0 H,8,B15,4,A14,3,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52380066 B2=1.34045203 B3=1.52380066 B4=1.54875849 B5=1.09270286 B6=1.09645552 B7=1.5786079 B8=1.54386477 B9=1.09243939 B10=1.51879513 B11=1.39385642 B12=1.51879513 B13=1.19740317 B14=1.19740317 B15=1.09243939 B16=1.09089601 B17=1.08499696 B18=1.08499696 B19=1.09089601 A1=107.59278223 A2=107.59278223 A3=100.01477605 A4=112.32152126 A5=114.3587769 A6=105.19074759 A7=103.13982267 A8=115.6065167 A9=104.46251223 A10=109.84330852 A11=112.87725396 A12=128.81802889 A13=128.81802889 A14=111.61693943 A15=117.21084324 A16=127.53387618 A17=127.53387618 A18=117.21084324 D1=0. D2=33.50892473 D3=65.65423457 D4=-169.29912366 D5=70.53623594 D6=-67.35642366 D7=122.09908331 D8=-118.1956279 D9=0.84004466 D10=-179.49552424 D11=-68.54602757 D12=179.86994228 D13=57.38605146 D14=-162.36623895 D15=174.18647797 D16=-174.18647797 D17=162.36623895 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\26-Nov-201 6\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H8O3 exo product\ \0,1\C,-0.0080713469,-0.0400740657,0.012267366\C,-0.0089719587,-0.0224 018671,1.535965283\C,1.2685371061,-0.0224018672,1.9418990742\C,2.14732 12549,-0.040074066,0.6971522834\C,1.2606548641,-0.8898019655,-0.246477 973\H,1.1494167235,-1.918914354,0.1035981624\H,1.592683606,-0.90012958 65,-1.2914013982\C,1.9764616633,1.3895436688,0.0498478345\C,0.50509142 02,1.389543669,-0.4176861483\H,-0.1216247127,2.183186576,-0.0044287823 \C,0.5859817026,1.5592248849,-1.9248038282\O,1.9201449937,1.6307664463 ,-2.3219509603\C,2.7803569879,1.5592248846,-1.2275320018\O,3.968588409 7,1.6140952491,-1.364898965\O,-0.305016828,1.6140952495,-2.7228547118\ H,2.2496845543,2.1831865757,0.7490645489\H,3.1892467377,-0.3363314472, 0.8262916047\H,1.6396351998,0.0751562109,2.9567818416\H,-0.8978223582, 0.0751562111,2.1504942035\H,-0.9334334501,-0.3363314468,-0.4837070831\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-573.4262154\RMSD=5.361e-09\RM SF=2.234e-05\Dipole=-0.565949,-0.4145952,1.7810909\Quadrupole=-3.36576 78,4.5885811,-1.2228133,-0.8861359,-0.7574062,2.7887471\PG=CS [SG(C1H2 O1),X(C8H6O2)]\\@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 13 minutes 21.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 26 11:36:18 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.chk" ------------------ C9H8O3 exo product ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0084381596,-0.0387335059,0.0134217574 C,0,-0.0093387714,-0.0210613073,1.5371196744 C,0,1.2681702934,-0.0210613074,1.9430534656 C,0,2.1469544423,-0.0387335061,0.6983066749 C,0,1.2602880515,-0.8884614057,-0.2453235816 H,0,1.1490499108,-1.9175737942,0.1047525539 H,0,1.5923167933,-0.8987890266,-1.2902470068 C,0,1.9760948506,1.3908842287,0.0510022259 C,0,0.5047246075,1.3908842288,-0.4165317568 H,0,-0.1219915254,2.1845271358,-0.0032743909 C,0,0.5856148899,1.5605654447,-1.9236494368 O,0,1.919778181,1.6321070062,-2.3207965689 C,0,2.7799901752,1.5605654444,-1.2263776103 O,0,3.9682215971,1.6154358089,-1.3637445735 O,0,-0.3053836407,1.6154358093,-2.7217003204 H,0,2.2493177416,2.1845271356,0.7502189403 H,0,3.188879925,-0.3349908874,0.8274459962 H,0,1.6392683871,0.0764967707,2.9579362331 H,0,-0.8981891708,0.076496771,2.151648595 H,0,-0.9338002627,-0.334990887,-0.4825526916 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5238 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5488 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5786 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3405 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.085 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5238 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5488 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5786 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0965 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5439 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.5188 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0924 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.5188 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3939 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.1974 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3939 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.1974 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 100.0148 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 105.1907 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 117.2108 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 100.6652 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 118.0297 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 113.4443 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.5928 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.6023 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 127.5339 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.5928 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 127.5339 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 124.6023 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 100.0148 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 105.1907 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 117.2108 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 100.6652 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 118.0297 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 113.4443 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 93.7945 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 112.3215 calculate D2E/DX2 analytically ! ! A21 A(1,5,7) 114.3588 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.3215 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 114.3588 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 109.1035 calculate D2E/DX2 analytically ! ! A25 A(4,8,9) 103.1398 calculate D2E/DX2 analytically ! ! A26 A(4,8,13) 112.8773 calculate D2E/DX2 analytically ! ! A27 A(4,8,16) 111.6169 calculate D2E/DX2 analytically ! ! A28 A(9,8,13) 104.4625 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 115.6065 calculate D2E/DX2 analytically ! ! A30 A(13,8,16) 108.9517 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 103.1398 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 111.6169 calculate D2E/DX2 analytically ! ! A33 A(1,9,11) 112.8773 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 115.6065 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 104.4625 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 108.9517 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 109.8433 calculate D2E/DX2 analytically ! ! A38 A(9,11,15) 128.818 calculate D2E/DX2 analytically ! ! A39 A(12,11,15) 121.3316 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 111.3685 calculate D2E/DX2 analytically ! ! A41 A(8,13,12) 109.8433 calculate D2E/DX2 analytically ! ! A42 A(8,13,14) 128.818 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 121.3316 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 33.5089 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,19) -152.0912 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -70.5362 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,19) 103.8637 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 162.3662 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -23.2339 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -50.3668 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 65.6542 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) -169.2991 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) 57.3325 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,6) 173.3535 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,7) -61.5998 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -178.6872 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) -62.6661 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) 62.3805 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) 67.3564 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,10) -57.3861 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,11) 179.4955 calculate D2E/DX2 analytically ! ! D19 D(5,1,9,8) -36.2057 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,10) -160.9482 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,11) 75.9334 calculate D2E/DX2 analytically ! ! D22 D(20,1,9,8) -163.2826 calculate D2E/DX2 analytically ! ! D23 D(20,1,9,10) 71.9749 calculate D2E/DX2 analytically ! ! D24 D(20,1,9,11) -51.1435 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) 174.1865 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) -174.1865 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.5089 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 70.5362 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -162.3662 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 152.0912 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) -103.8637 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,17) 23.2339 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) 50.3668 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -65.6542 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,7) 169.2991 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,1) -57.3325 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) -173.3535 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 61.5998 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,1) 178.6872 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,6) 62.6661 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,7) -62.3805 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,9) -67.3564 calculate D2E/DX2 analytically ! ! D45 D(3,4,8,13) -179.4955 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,16) 57.3861 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,9) 36.2057 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,13) -75.9334 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,16) 160.9482 calculate D2E/DX2 analytically ! ! D50 D(17,4,8,9) 163.2826 calculate D2E/DX2 analytically ! ! D51 D(17,4,8,13) 51.1435 calculate D2E/DX2 analytically ! ! D52 D(17,4,8,16) -71.9749 calculate D2E/DX2 analytically ! ! D53 D(4,8,9,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,8,9,10) 122.0991 calculate D2E/DX2 analytically ! ! D55 D(4,8,9,11) -118.1956 calculate D2E/DX2 analytically ! ! D56 D(13,8,9,1) 118.1956 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,10) -119.7053 calculate D2E/DX2 analytically ! ! D58 D(13,8,9,11) 0.0 calculate D2E/DX2 analytically ! ! D59 D(16,8,9,1) -122.0991 calculate D2E/DX2 analytically ! ! D60 D(16,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D61 D(16,8,9,11) 119.7053 calculate D2E/DX2 analytically ! ! D62 D(4,8,13,12) 110.4839 calculate D2E/DX2 analytically ! ! D63 D(4,8,13,14) -68.546 calculate D2E/DX2 analytically ! ! D64 D(9,8,13,12) -0.84 calculate D2E/DX2 analytically ! ! D65 D(9,8,13,14) -179.8699 calculate D2E/DX2 analytically ! ! D66 D(16,8,13,12) -124.929 calculate D2E/DX2 analytically ! ! D67 D(16,8,13,14) 56.0412 calculate D2E/DX2 analytically ! ! D68 D(1,9,11,12) -110.4839 calculate D2E/DX2 analytically ! ! D69 D(1,9,11,15) 68.546 calculate D2E/DX2 analytically ! ! D70 D(8,9,11,12) 0.84 calculate D2E/DX2 analytically ! ! D71 D(8,9,11,15) 179.8699 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 124.929 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,15) -56.0412 calculate D2E/DX2 analytically ! ! D74 D(9,11,12,13) -1.443 calculate D2E/DX2 analytically ! ! D75 D(15,11,12,13) 179.4419 calculate D2E/DX2 analytically ! ! D76 D(11,12,13,8) 1.443 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,14) -179.4419 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008438 -0.038734 0.013422 2 6 0 -0.009339 -0.021061 1.537120 3 6 0 1.268170 -0.021061 1.943053 4 6 0 2.146954 -0.038734 0.698307 5 6 0 1.260288 -0.888461 -0.245324 6 1 0 1.149050 -1.917574 0.104753 7 1 0 1.592317 -0.898789 -1.290247 8 6 0 1.976095 1.390884 0.051002 9 6 0 0.504725 1.390884 -0.416532 10 1 0 -0.121992 2.184527 -0.003274 11 6 0 0.585615 1.560565 -1.923649 12 8 0 1.919778 1.632107 -2.320797 13 6 0 2.779990 1.560565 -1.226378 14 8 0 3.968222 1.615436 -1.363745 15 8 0 -0.305384 1.615436 -2.721700 16 1 0 2.249318 2.184527 0.750219 17 1 0 3.188880 -0.334991 0.827446 18 1 0 1.639268 0.076497 2.957936 19 1 0 -0.898189 0.076497 2.151649 20 1 0 -0.933800 -0.334991 -0.482553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523801 0.000000 3 C 2.313767 1.340452 0.000000 4 C 2.261589 2.313767 1.523801 0.000000 5 C 1.548758 2.354026 2.354026 1.548758 0.000000 6 H 2.208656 2.643917 2.643917 2.208656 1.092703 7 H 2.236440 3.365963 3.365963 2.236440 1.096456 8 C 2.446138 2.853784 2.464671 1.578608 2.407406 9 C 1.578608 2.464671 2.853784 2.446138 2.407406 10 H 2.226221 2.692606 3.253515 3.253186 3.378246 11 C 2.581260 3.851290 4.233062 3.445315 3.044617 12 O 3.458078 4.619305 4.619305 3.458078 3.331033 13 C 3.445315 4.233062 3.851290 2.581260 3.044617 14 O 4.521801 5.187882 4.572014 3.210194 3.853994 15 O 3.210194 4.572014 5.187882 4.521801 3.853994 16 H 3.253186 3.253515 2.692606 2.226221 3.378246 17 H 3.312589 3.291017 2.243269 1.090896 2.275221 18 H 3.376149 2.178564 1.084997 2.318825 3.366845 19 H 2.318825 1.084997 2.178564 3.376149 3.366845 20 H 1.090896 2.243269 3.291017 3.312589 2.275221 6 7 8 9 10 6 H 0.000000 7 H 1.783376 0.000000 8 C 3.410687 2.681201 0.000000 9 C 3.410687 2.681201 1.543865 0.000000 10 H 4.295864 3.755262 2.243832 1.092439 0.000000 11 C 4.065627 2.731862 2.421048 1.518795 2.139597 12 O 4.367785 2.752217 2.384699 2.384699 3.137658 13 C 4.065627 2.731862 1.518795 2.421048 3.210422 14 O 4.752512 3.460008 2.453671 3.597700 4.347941 15 O 4.752512 3.460008 3.597700 2.453671 2.783404 16 H 4.295864 3.755262 1.092439 2.243832 2.488144 17 H 2.681000 2.711366 2.247745 3.425028 4.242633 18 H 3.515294 4.358950 3.208011 3.794975 4.039133 19 H 3.515294 4.358950 3.794975 3.208011 3.112871 20 H 2.681000 2.711366 3.425028 2.247745 2.690114 11 12 13 14 15 11 C 0.000000 12 O 1.393856 0.000000 13 C 2.302492 1.393856 0.000000 14 O 3.429072 2.261050 1.197403 0.000000 15 O 1.197403 2.261050 3.429072 4.484166 0.000000 16 H 3.210422 3.137658 2.139597 2.783404 4.347941 17 H 4.235404 3.923203 2.824627 3.035268 5.348877 18 H 5.209849 5.510320 4.583905 5.144831 6.197441 19 H 4.583905 5.510320 5.209849 6.197441 5.144831 20 H 2.824627 3.923203 4.235404 5.348877 3.035268 16 17 18 19 20 16 H 0.000000 17 H 2.690114 0.000000 18 H 3.112871 2.666385 0.000000 19 H 4.039133 4.315897 2.662478 0.000000 20 H 4.242633 4.325805 4.315897 2.666385 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 0.322778 1.195812 1.130794 2 6 0 -0.372236 2.471274 0.670226 3 6 0 -0.372236 2.471274 -0.670226 4 6 0 0.322778 1.195812 -1.130794 5 6 0 1.368882 1.035744 0.000000 6 1 0 2.106644 1.841788 0.000000 7 1 0 1.890872 0.071513 0.000000 8 6 0 -0.676428 0.027562 -0.771932 9 6 0 -0.676428 0.027562 0.771932 10 1 0 -1.650899 0.172177 1.244072 11 6 0 -0.143068 -1.342981 1.151246 12 8 0 0.159740 -2.068085 0.000000 13 6 0 -0.143068 -1.342981 -1.151246 14 8 0 0.037992 -1.802401 -2.242083 15 8 0 0.037992 -1.802401 2.242083 16 1 0 -1.650899 0.172177 -1.244072 17 1 0 0.674649 1.164290 -2.162902 18 1 0 -0.858330 3.181197 -1.331239 19 1 0 -0.858330 3.181197 1.331239 20 1 0 0.674649 1.164290 2.162902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5757571 1.0282124 0.7221617 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.5132364861 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 6.58D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41258/Gau-18798.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') 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") 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) = -573.426215359 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 196 NOA= 43 NOB= 43 NVA= 153 NVB= 153 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.69D-14 2.56D-09 XBig12= 1.05D+02 4.85D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.69D-14 2.56D-09 XBig12= 2.56D+01 9.46D-01. 39 vectors produced by pass 2 Test12= 1.69D-14 2.56D-09 XBig12= 7.39D-01 1.26D-01. 39 vectors produced by pass 3 Test12= 1.69D-14 2.56D-09 XBig12= 8.89D-03 2.46D-02. 39 vectors produced by pass 4 Test12= 1.69D-14 2.56D-09 XBig12= 4.13D-05 1.13D-03. 39 vectors produced by pass 5 Test12= 1.69D-14 2.56D-09 XBig12= 8.35D-08 3.67D-05. 20 vectors produced by pass 6 Test12= 1.69D-14 2.56D-09 XBig12= 1.22D-10 1.23D-06. 3 vectors produced by pass 7 Test12= 1.69D-14 2.56D-09 XBig12= 1.48D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 39 vectors. Isotropic polarizability for W= 0.000000 86.73 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22051 -19.16170 -19.16170 -10.33714 -10.33713 Alpha occ. eigenvalues -- -10.23071 -10.23050 -10.22513 -10.22511 -10.20774 Alpha occ. eigenvalues -- -10.20718 -10.20634 -1.13847 -1.07424 -1.03499 Alpha occ. eigenvalues -- -0.91434 -0.79988 -0.75696 -0.72828 -0.68075 Alpha occ. eigenvalues -- -0.62565 -0.61026 -0.55957 -0.54579 -0.53919 Alpha occ. eigenvalues -- -0.52216 -0.48228 -0.47656 -0.46201 -0.43956 Alpha occ. eigenvalues -- -0.43007 -0.42014 -0.41127 -0.38907 -0.38297 Alpha occ. eigenvalues -- -0.37702 -0.36444 -0.35248 -0.34995 -0.32964 Alpha occ. eigenvalues -- -0.30526 -0.27870 -0.26435 Alpha virt. eigenvalues -- -0.03314 -0.00881 -0.00504 0.08568 0.09652 Alpha virt. eigenvalues -- 0.12523 0.13773 0.14139 0.14666 0.15200 Alpha virt. eigenvalues -- 0.15231 0.15480 0.16403 0.17607 0.19379 Alpha virt. eigenvalues -- 0.19384 0.22701 0.24443 0.24850 0.27958 Alpha virt. eigenvalues -- 0.31971 0.33556 0.34972 0.36263 0.39852 Alpha virt. eigenvalues -- 0.46796 0.49064 0.50760 0.53406 0.55771 Alpha virt. eigenvalues -- 0.56278 0.56414 0.57099 0.58398 0.58761 Alpha virt. eigenvalues -- 0.60451 0.61196 0.63452 0.64594 0.65344 Alpha virt. eigenvalues -- 0.65418 0.67196 0.70810 0.72432 0.73120 Alpha virt. eigenvalues -- 0.75921 0.80394 0.80848 0.81113 0.81361 Alpha virt. eigenvalues -- 0.82786 0.83108 0.85067 0.85473 0.87649 Alpha virt. eigenvalues -- 0.90508 0.91648 0.92422 0.96469 0.97862 Alpha virt. eigenvalues -- 0.99110 0.99372 1.01236 1.03618 1.04527 Alpha virt. eigenvalues -- 1.06547 1.06554 1.12653 1.14507 1.19028 Alpha virt. eigenvalues -- 1.19234 1.26734 1.31683 1.35752 1.38904 Alpha virt. eigenvalues -- 1.39395 1.40378 1.42977 1.45149 1.52273 Alpha virt. eigenvalues -- 1.52841 1.57957 1.59723 1.62155 1.65829 Alpha virt. eigenvalues -- 1.68072 1.71889 1.72431 1.73738 1.74067 Alpha virt. eigenvalues -- 1.75751 1.78453 1.78623 1.79138 1.81162 Alpha virt. eigenvalues -- 1.82421 1.84643 1.86192 1.89833 1.93038 Alpha virt. eigenvalues -- 1.93520 1.95955 1.98147 1.99093 2.03424 Alpha virt. eigenvalues -- 2.04964 2.06588 2.09081 2.13348 2.13707 Alpha virt. eigenvalues -- 2.15690 2.18197 2.23209 2.26495 2.30392 Alpha virt. eigenvalues -- 2.30479 2.39206 2.39460 2.40949 2.44566 Alpha virt. eigenvalues -- 2.45015 2.49269 2.49578 2.53910 2.58716 Alpha virt. eigenvalues -- 2.60065 2.63823 2.64549 2.69474 2.71057 Alpha virt. eigenvalues -- 2.72584 2.73882 2.75975 2.80614 2.82254 Alpha virt. eigenvalues -- 2.87395 2.90850 2.98614 2.98882 3.13852 Alpha virt. eigenvalues -- 3.21632 4.03850 4.07973 4.18936 4.23290 Alpha virt. eigenvalues -- 4.25383 4.31900 4.43359 4.50433 4.50836 Alpha virt. eigenvalues -- 4.64400 4.78151 4.88741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015307 0.381029 -0.060462 -0.049151 0.353864 -0.031243 2 C 0.381029 4.948346 0.663396 -0.060462 -0.068098 0.000521 3 C -0.060462 0.663396 4.948346 0.381029 -0.068098 0.000521 4 C -0.049151 -0.060462 0.381029 5.015307 0.353864 -0.031243 5 C 0.353864 -0.068098 -0.068098 0.353864 5.181955 0.370981 6 H -0.031243 0.000521 0.000521 -0.031243 0.370981 0.544030 7 H -0.036545 0.005795 0.005795 -0.036545 0.365368 -0.027218 8 C -0.058983 -0.028715 -0.036847 0.336593 -0.070085 0.006279 9 C 0.336593 -0.036847 -0.028715 -0.058983 -0.070085 0.006279 10 H -0.025603 -0.005739 -0.000195 0.002634 0.006025 -0.000124 11 C -0.022051 0.003627 0.000969 -0.000135 -0.003638 -0.000090 12 O -0.000656 -0.000144 -0.000144 -0.000656 0.001920 0.000057 13 C -0.000135 0.000969 0.003627 -0.022051 -0.003638 -0.000090 14 O 0.000041 -0.000012 0.000057 0.000203 -0.000541 -0.000008 15 O 0.000203 0.000057 -0.000012 0.000041 -0.000541 -0.000008 16 H 0.002634 -0.000195 -0.005739 -0.025603 0.006025 -0.000124 17 H 0.005543 0.005976 -0.031589 0.372987 -0.031803 -0.001597 18 H 0.006022 -0.043835 0.367869 -0.044387 0.004800 0.000039 19 H -0.044387 0.367869 -0.043835 0.006022 0.004800 0.000039 20 H 0.372987 -0.031589 0.005976 0.005543 -0.031803 -0.001597 7 8 9 10 11 12 1 C -0.036545 -0.058983 0.336593 -0.025603 -0.022051 -0.000656 2 C 0.005795 -0.028715 -0.036847 -0.005739 0.003627 -0.000144 3 C 0.005795 -0.036847 -0.028715 -0.000195 0.000969 -0.000144 4 C -0.036545 0.336593 -0.058983 0.002634 -0.000135 -0.000656 5 C 0.365368 -0.070085 -0.070085 0.006025 -0.003638 0.001920 6 H -0.027218 0.006279 0.006279 -0.000124 -0.000090 0.000057 7 H 0.565558 -0.003481 -0.003481 0.000033 0.003659 0.001571 8 C -0.003481 5.426972 0.266073 -0.025239 -0.043299 -0.092311 9 C -0.003481 0.266073 5.426972 0.357252 0.291495 -0.092311 10 H 0.000033 -0.025239 0.357252 0.530549 -0.026779 0.001953 11 C 0.003659 -0.043299 0.291495 -0.026779 4.368838 0.204987 12 O 0.001571 -0.092311 -0.092311 0.001953 0.204987 8.344610 13 C 0.003659 0.291495 -0.043299 0.003197 -0.009853 0.204987 14 O -0.000156 -0.073459 0.003049 -0.000030 0.000212 -0.065926 15 O -0.000156 0.003049 -0.073459 -0.000671 0.609761 -0.065926 16 H 0.000033 0.357252 -0.025239 -0.003857 0.003197 0.001953 17 H -0.001062 -0.042947 0.005497 -0.000107 0.000072 0.000112 18 H -0.000102 0.000935 -0.000163 -0.000017 0.000009 0.000000 19 H -0.000102 -0.000163 0.000935 0.001365 -0.000109 0.000000 20 H -0.001062 0.005497 -0.042947 -0.000001 -0.001103 0.000112 13 14 15 16 17 18 1 C -0.000135 0.000041 0.000203 0.002634 0.005543 0.006022 2 C 0.000969 -0.000012 0.000057 -0.000195 0.005976 -0.043835 3 C 0.003627 0.000057 -0.000012 -0.005739 -0.031589 0.367869 4 C -0.022051 0.000203 0.000041 -0.025603 0.372987 -0.044387 5 C -0.003638 -0.000541 -0.000541 0.006025 -0.031803 0.004800 6 H -0.000090 -0.000008 -0.000008 -0.000124 -0.001597 0.000039 7 H 0.003659 -0.000156 -0.000156 0.000033 -0.001062 -0.000102 8 C 0.291495 -0.073459 0.003049 0.357252 -0.042947 0.000935 9 C -0.043299 0.003049 -0.073459 -0.025239 0.005497 -0.000163 10 H 0.003197 -0.000030 -0.000671 -0.003857 -0.000107 -0.000017 11 C -0.009853 0.000212 0.609761 0.003197 0.000072 0.000009 12 O 0.204987 -0.065926 -0.065926 0.001953 0.000112 0.000000 13 C 4.368838 0.609761 0.000212 -0.026779 -0.001103 -0.000109 14 O 0.609761 7.954709 -0.000030 -0.000671 0.003321 0.000001 15 O 0.000212 -0.000030 7.954709 -0.000030 0.000002 0.000000 16 H -0.026779 -0.000671 -0.000030 0.530549 -0.000001 0.001365 17 H -0.001103 0.003321 0.000002 -0.000001 0.561598 -0.002357 18 H -0.000109 0.000001 0.000000 0.001365 -0.002357 0.570000 19 H 0.000009 0.000000 0.000001 -0.000017 -0.000111 -0.003967 20 H 0.000072 0.000002 0.003321 -0.000107 -0.000137 -0.000111 19 20 1 C -0.044387 0.372987 2 C 0.367869 -0.031589 3 C -0.043835 0.005976 4 C 0.006022 0.005543 5 C 0.004800 -0.031803 6 H 0.000039 -0.001597 7 H -0.000102 -0.001062 8 C -0.000163 0.005497 9 C 0.000935 -0.042947 10 H 0.001365 -0.000001 11 C -0.000109 -0.001103 12 O 0.000000 0.000112 13 C 0.000009 0.000072 14 O 0.000000 0.000002 15 O 0.000001 0.003321 16 H -0.000017 -0.000107 17 H -0.000111 -0.000137 18 H -0.003967 -0.000111 19 H 0.570000 -0.002357 20 H -0.002357 0.561598 Mulliken charges: 1 1 C -0.145005 2 C -0.101947 3 C -0.101947 4 C -0.145005 5 C -0.301274 6 H 0.164597 7 H 0.158440 8 C -0.218615 9 C -0.218615 10 H 0.185354 11 C 0.620231 12 O -0.444188 13 C 0.620231 14 O -0.430521 15 O -0.430521 16 H 0.185354 17 H 0.157709 18 H 0.144006 19 H 0.144006 20 H 0.157709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012704 2 C 0.042059 3 C 0.042059 4 C 0.012704 5 C 0.021764 8 C -0.033261 9 C -0.033261 11 C 0.620231 12 O -0.444188 13 C 0.620231 14 O -0.430521 15 O -0.430521 APT charges: 1 1 C 0.135502 2 C -0.048601 3 C -0.048601 4 C 0.135502 5 C 0.046342 6 H -0.011792 7 H -0.012118 8 C -0.106363 9 C -0.106363 10 H 0.002035 11 C 1.123534 12 O -0.875686 13 C 1.123534 14 O -0.700921 15 O -0.700921 16 H 0.002035 17 H -0.012842 18 H 0.034283 19 H 0.034283 20 H -0.012842 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122660 2 C -0.014318 3 C -0.014318 4 C 0.122660 5 C 0.022432 8 C -0.104329 9 C -0.104329 11 C 1.123534 12 O -0.875686 13 C 1.123534 14 O -0.700921 15 O -0.700921 Electronic spatial extent (au): = 1614.0420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2905 Y= 4.6913 Z= 0.0000 Tot= 4.8656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7117 YY= -74.4343 ZZ= -76.3491 XY= 0.8844 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7867 YY= -2.9359 ZZ= -4.8508 XY= 0.8844 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2374 YYY= 6.7566 ZZZ= 0.0000 XYY= -8.6133 XXY= -7.6355 XXZ= 0.0000 XZZ= -2.4518 YZZ= 24.6986 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.0799 YYYY= -1148.4451 ZZZZ= -743.8629 XXXY= 2.5709 XXXZ= 0.0000 YYYX= -14.6787 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -218.3526 XXZZ= -143.5677 YYZZ= -330.7693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2163 N-N= 7.135132364861D+02 E-N=-2.763473363344D+03 KE= 5.682916912480D+02 Symmetry A' KE= 3.398553049723D+02 Symmetry A" KE= 2.284363862756D+02 Exact polarizability: 65.886 -4.696 93.034 0.000 0.000 101.284 Approx polarizability: 101.003 -8.214 130.237 0.000 0.000 178.261 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 --- -17.3304 -15.8959 -0.0005 -0.0004 0.0008 7.7620 Low frequencies --- 83.6687 139.5823 186.6228 Diagonal vibrational polarizability: 9.6470670 10.7379314 16.8000643 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 -- 83.6227 139.5821 186.6219 Red. masses -- 4.8384 14.4198 5.6441 Frc consts -- 0.0199 0.1655 0.1158 IR Inten -- 0.0313 4.6099 3.5891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 0.08 0.05 0.04 0.00 0.09 0.11 0.00 2 6 -0.11 0.01 -0.05 -0.03 0.00 0.00 -0.13 0.01 0.00 3 6 0.11 -0.01 -0.05 -0.03 0.00 0.00 -0.13 0.01 0.00 4 6 0.17 -0.03 0.08 0.05 0.04 0.00 0.09 0.11 0.00 5 6 0.00 0.00 0.24 0.05 0.10 0.00 0.10 0.28 0.00 6 1 0.00 0.00 0.33 0.00 0.15 0.00 -0.01 0.38 0.00 7 1 0.00 0.00 0.35 0.11 0.14 0.00 0.23 0.34 0.00 8 6 0.06 0.02 -0.04 0.07 0.00 0.00 0.21 0.02 0.00 9 6 -0.06 -0.02 -0.04 0.07 0.00 0.00 0.21 0.02 0.00 10 1 -0.11 -0.13 -0.12 0.07 0.00 0.00 0.18 0.02 -0.04 11 6 0.06 0.03 -0.04 0.06 0.00 0.00 0.02 -0.06 0.00 12 8 0.00 0.00 -0.04 0.60 0.22 0.00 -0.25 -0.16 0.00 13 6 -0.06 -0.03 -0.04 0.06 0.00 0.00 0.02 -0.06 0.00 14 8 -0.22 -0.09 -0.04 -0.43 -0.20 0.01 -0.06 -0.11 0.00 15 8 0.22 0.09 -0.04 -0.43 -0.20 -0.01 -0.06 -0.11 0.00 16 1 0.11 0.13 -0.12 0.07 0.00 0.00 0.18 0.02 0.04 17 1 0.32 -0.05 0.14 0.04 0.07 0.00 0.10 0.18 0.00 18 1 0.21 -0.02 -0.14 -0.08 -0.03 0.00 -0.26 -0.08 0.00 19 1 -0.21 0.02 -0.14 -0.08 -0.03 0.00 -0.26 -0.08 0.00 20 1 -0.32 0.05 0.14 0.04 0.07 0.00 0.10 0.18 0.00 4 5 6 A" A' A' Frequencies -- 205.5890 323.9714 426.0741 Red. masses -- 5.4021 4.6544 5.6566 Frc consts -- 0.1345 0.2878 0.6050 IR Inten -- 1.1853 5.4330 7.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.13 -0.01 -0.11 0.09 0.00 0.09 0.00 0.00 2 6 0.05 -0.07 0.21 0.10 0.22 0.00 -0.06 -0.10 0.00 3 6 -0.05 0.07 0.21 0.10 0.22 0.00 -0.06 -0.10 0.00 4 6 -0.03 0.13 -0.01 -0.11 0.09 0.00 0.09 0.00 0.00 5 6 0.00 0.00 -0.06 -0.11 0.03 0.00 0.07 -0.07 0.00 6 1 0.00 0.00 0.04 -0.07 -0.01 0.00 0.14 -0.14 0.00 7 1 0.00 0.00 -0.19 -0.17 0.00 0.00 -0.01 -0.11 0.00 8 6 0.05 0.00 -0.16 -0.04 -0.01 -0.02 -0.06 0.13 -0.04 9 6 -0.05 0.00 -0.16 -0.04 -0.01 0.02 -0.06 0.13 0.04 10 1 -0.07 0.05 -0.21 -0.07 -0.08 -0.01 -0.03 0.27 0.04 11 6 -0.05 0.07 -0.06 0.03 -0.06 0.00 -0.09 0.09 -0.01 12 8 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.06 0.27 0.00 13 6 0.05 -0.07 -0.06 0.03 -0.06 0.00 -0.09 0.09 0.01 14 8 -0.01 -0.26 0.01 0.07 -0.21 0.07 0.11 -0.18 0.16 15 8 0.01 0.26 0.01 0.07 -0.21 -0.07 0.11 -0.18 -0.16 16 1 0.07 -0.05 -0.21 -0.07 -0.08 0.01 -0.03 0.27 -0.04 17 1 -0.04 0.33 -0.02 -0.09 0.08 0.00 0.10 0.01 0.00 18 1 -0.10 0.14 0.33 0.38 0.41 -0.01 -0.36 -0.30 0.01 19 1 0.10 -0.14 0.33 0.38 0.41 0.01 -0.36 -0.30 -0.01 20 1 0.04 -0.33 -0.02 -0.09 0.08 0.00 0.10 0.01 0.00 7 8 9 A" A' A" Frequencies -- 430.7516 508.7227 522.4766 Red. masses -- 4.3882 2.0536 4.4180 Frc consts -- 0.4797 0.3131 0.7106 IR Inten -- 1.2047 0.9846 0.5124 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.11 0.00 -0.07 0.00 0.03 0.03 0.03 2 6 0.18 0.19 0.04 0.06 -0.05 0.00 -0.15 -0.08 0.02 3 6 -0.18 -0.19 0.04 0.06 -0.05 0.00 0.15 0.08 0.02 4 6 -0.06 -0.14 0.11 0.00 -0.07 0.00 -0.03 -0.03 0.03 5 6 0.00 0.00 0.13 0.06 0.20 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.05 -0.32 0.54 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 0.25 0.48 0.42 0.00 0.00 0.00 0.07 8 6 -0.03 -0.07 0.02 -0.08 -0.03 0.01 -0.17 0.02 0.09 9 6 0.03 0.07 0.02 -0.08 -0.03 -0.01 0.17 -0.02 0.09 10 1 0.04 0.03 0.04 -0.05 0.05 0.02 0.25 -0.19 0.32 11 6 0.02 0.08 -0.08 -0.07 -0.02 -0.01 0.17 0.04 -0.09 12 8 0.00 0.00 -0.08 0.02 0.03 0.00 0.00 0.00 -0.09 13 6 -0.02 -0.08 -0.08 -0.07 -0.02 0.01 -0.17 -0.04 -0.09 14 8 0.05 -0.07 -0.08 0.02 0.00 0.02 0.12 -0.12 -0.01 15 8 -0.05 0.07 -0.08 0.02 0.00 -0.02 -0.12 0.12 -0.01 16 1 -0.04 -0.03 0.04 -0.05 0.05 -0.02 -0.25 0.19 0.32 17 1 -0.02 -0.09 0.12 -0.02 -0.11 0.00 -0.05 -0.12 0.03 18 1 -0.37 -0.39 -0.04 0.19 0.04 0.00 0.31 0.18 0.00 19 1 0.37 0.39 -0.04 0.19 0.04 0.00 -0.31 -0.18 0.00 20 1 0.02 0.09 0.12 -0.02 -0.11 0.00 0.05 0.12 0.03 10 11 12 A' A" A' Frequencies -- 617.1716 639.6676 652.5421 Red. masses -- 12.4022 4.3988 4.2436 Frc consts -- 2.7833 1.0605 1.0646 IR Inten -- 1.0989 16.6377 15.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.09 -0.11 -0.05 0.10 0.11 -0.03 2 6 0.00 -0.02 0.00 0.14 0.04 -0.04 0.01 0.10 0.00 3 6 0.00 -0.02 0.00 -0.14 -0.04 -0.04 0.01 0.10 0.00 4 6 -0.03 -0.03 0.00 0.09 0.11 -0.05 0.10 0.11 0.03 5 6 -0.02 -0.02 0.00 0.00 0.00 0.07 0.08 0.01 0.00 6 1 -0.02 -0.01 0.00 0.00 0.00 0.28 0.24 -0.13 0.00 7 1 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.11 -0.08 0.00 8 6 0.02 0.04 0.11 -0.07 0.11 -0.11 -0.12 0.00 0.02 9 6 0.02 0.04 -0.11 0.07 -0.11 -0.11 -0.12 0.00 -0.02 10 1 0.05 -0.21 0.04 0.07 -0.33 -0.04 -0.06 0.17 0.05 11 6 0.10 0.05 -0.41 0.23 -0.07 0.01 -0.18 -0.15 -0.03 12 8 0.04 -0.24 0.00 0.00 0.00 0.02 0.16 -0.16 0.00 13 6 0.10 0.05 0.41 -0.23 0.07 0.01 -0.18 -0.15 0.03 14 8 -0.07 0.11 0.43 0.05 0.03 0.10 0.05 0.03 0.00 15 8 -0.07 0.11 -0.43 -0.05 -0.03 0.10 0.05 0.03 0.00 16 1 0.05 -0.21 -0.04 -0.07 0.33 -0.04 -0.06 0.17 -0.05 17 1 -0.08 -0.10 -0.01 0.18 0.19 -0.02 0.10 0.10 0.03 18 1 0.04 0.01 0.00 -0.33 -0.13 -0.01 -0.47 -0.21 0.01 19 1 0.04 0.01 0.00 0.33 0.13 -0.01 -0.47 -0.21 -0.01 20 1 -0.08 -0.10 0.01 -0.18 -0.19 -0.02 0.10 0.10 -0.03 13 14 15 A" A' A" Frequencies -- 689.2539 738.9988 773.9133 Red. masses -- 7.6482 1.7948 4.8568 Frc consts -- 2.1408 0.5775 1.7139 IR Inten -- 3.1470 20.2906 12.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.06 -0.02 0.00 0.04 0.01 -0.15 -0.01 2 6 -0.11 0.05 0.18 0.13 0.01 0.01 0.11 -0.15 -0.12 3 6 0.11 -0.05 0.18 0.13 0.01 -0.01 -0.11 0.15 -0.12 4 6 0.05 -0.13 -0.06 -0.02 0.00 -0.04 -0.01 0.15 -0.01 5 6 0.00 0.00 -0.06 -0.11 0.04 0.00 0.00 0.00 0.13 6 1 0.00 0.00 -0.22 -0.20 0.11 0.00 0.00 0.00 0.49 7 1 0.00 0.00 0.20 -0.01 0.09 0.00 0.00 0.00 -0.13 8 6 -0.05 -0.17 -0.21 -0.04 0.00 -0.01 0.02 -0.10 0.11 9 6 0.05 0.17 -0.21 -0.04 0.00 0.01 -0.02 0.10 0.11 10 1 0.02 0.10 -0.25 -0.04 -0.11 0.03 0.03 0.14 0.20 11 6 0.18 0.24 0.09 0.08 0.03 0.01 0.03 0.21 0.02 12 8 0.00 0.00 0.17 -0.03 -0.01 0.00 0.00 0.00 0.08 13 6 -0.18 -0.24 0.09 0.08 0.03 -0.01 -0.03 -0.21 0.02 14 8 0.01 0.16 -0.05 -0.02 -0.01 -0.01 0.02 0.02 -0.11 15 8 -0.01 -0.16 -0.05 -0.02 -0.01 0.01 -0.02 -0.02 -0.11 16 1 -0.02 -0.10 -0.25 -0.04 -0.11 -0.03 -0.03 -0.14 0.20 17 1 0.08 0.12 -0.06 0.05 -0.08 -0.01 0.11 0.02 0.03 18 1 0.22 0.00 0.15 -0.54 -0.34 0.10 -0.21 0.27 0.08 19 1 -0.22 0.00 0.15 -0.54 -0.34 -0.10 0.21 -0.27 0.08 20 1 -0.08 -0.12 -0.06 0.05 -0.08 0.01 -0.11 -0.02 0.03 16 17 18 A' A" A' Frequencies -- 809.0113 823.6628 860.9429 Red. masses -- 4.5619 4.5396 4.3284 Frc consts -- 1.7592 1.8145 1.8903 IR Inten -- 0.2307 1.0054 18.1101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.19 0.17 0.04 0.00 -0.04 -0.06 -0.05 2 6 -0.04 0.12 -0.01 0.02 -0.11 -0.06 0.02 0.12 0.01 3 6 -0.04 0.12 0.01 -0.02 0.11 -0.06 0.02 0.12 -0.01 4 6 -0.01 -0.02 0.19 -0.17 -0.04 0.00 -0.04 -0.06 0.05 5 6 0.32 -0.06 0.00 0.00 0.00 0.25 -0.01 0.00 0.00 6 1 0.22 0.03 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 7 1 0.40 -0.02 0.00 0.00 0.00 0.47 -0.05 -0.03 0.00 8 6 -0.13 -0.08 0.05 -0.18 -0.02 -0.18 0.18 -0.17 0.11 9 6 -0.13 -0.08 -0.05 0.18 0.02 -0.18 0.18 -0.17 -0.11 10 1 -0.03 -0.15 0.19 0.27 0.28 -0.08 0.04 -0.13 -0.43 11 6 0.14 0.06 0.02 -0.09 -0.08 0.01 -0.14 -0.03 -0.03 12 8 -0.08 0.02 0.00 0.00 0.00 0.04 -0.02 0.20 0.00 13 6 0.14 0.06 -0.02 0.09 0.08 0.01 -0.14 -0.03 0.03 14 8 -0.03 -0.02 -0.01 -0.04 0.02 0.04 0.02 0.03 0.04 15 8 -0.03 -0.02 0.01 0.04 -0.02 0.04 0.02 0.03 -0.04 16 1 -0.03 -0.15 -0.19 -0.27 -0.28 -0.08 0.04 -0.13 0.43 17 1 -0.29 -0.08 0.10 0.07 -0.05 0.09 -0.09 -0.17 0.03 18 1 -0.18 -0.14 -0.17 -0.02 0.22 0.06 -0.32 -0.11 -0.02 19 1 -0.18 -0.14 0.17 0.02 -0.22 0.06 -0.32 -0.11 0.02 20 1 -0.29 -0.08 -0.10 -0.07 0.05 0.09 -0.09 -0.17 -0.03 19 20 21 A' A' A" Frequencies -- 908.0461 909.3067 911.9037 Red. masses -- 2.4042 3.1479 2.5527 Frc consts -- 1.1680 1.5335 1.2507 IR Inten -- 7.6762 1.6627 39.4990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.10 0.00 0.15 0.14 0.06 -0.10 0.15 2 6 0.02 -0.01 -0.01 0.04 -0.09 -0.01 -0.03 0.08 -0.05 3 6 0.02 -0.01 0.01 0.04 -0.09 0.01 0.03 -0.08 -0.05 4 6 -0.12 -0.02 -0.10 0.00 0.15 -0.14 -0.06 0.10 0.15 5 6 0.16 -0.04 0.00 0.12 0.06 0.00 0.00 0.00 -0.05 6 1 0.10 0.01 0.00 0.39 -0.17 0.00 0.00 0.00 -0.13 7 1 0.22 -0.01 0.00 -0.16 -0.09 0.00 0.00 0.00 -0.49 8 6 0.04 0.12 0.05 -0.06 -0.16 -0.01 -0.05 0.03 -0.05 9 6 0.04 0.12 -0.05 -0.06 -0.16 0.01 0.05 -0.03 -0.05 10 1 -0.08 0.11 -0.29 -0.09 -0.32 0.00 0.07 -0.04 -0.01 11 6 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.02 -0.03 12 8 0.04 -0.06 0.00 -0.05 0.09 0.00 0.00 0.00 0.14 13 6 -0.02 -0.01 -0.02 0.01 0.01 0.02 0.01 -0.02 -0.03 14 8 0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.01 0.01 -0.04 15 8 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.01 -0.01 -0.04 16 1 -0.08 0.11 0.29 -0.09 -0.32 0.00 -0.07 0.04 -0.01 17 1 -0.47 -0.05 -0.23 -0.15 0.29 -0.20 0.01 0.25 0.17 18 1 -0.14 -0.01 0.12 0.07 0.08 0.18 0.27 -0.17 -0.32 19 1 -0.14 -0.01 -0.12 0.07 0.08 -0.18 -0.27 0.17 -0.32 20 1 -0.47 -0.05 0.23 -0.15 0.29 0.20 -0.01 -0.25 0.17 22 23 24 A" A" A" Frequencies -- 927.7810 941.6924 960.9624 Red. masses -- 2.7087 1.8131 2.6547 Frc consts -- 1.3737 0.9473 1.4444 IR Inten -- 3.9749 36.5409 130.6590 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.14 -0.03 0.02 -0.01 0.00 0.07 -0.04 2 6 0.02 -0.12 -0.06 -0.09 -0.06 0.01 0.11 0.01 0.02 3 6 -0.02 0.12 -0.06 0.09 0.06 0.01 -0.11 -0.01 0.02 4 6 -0.08 -0.07 0.14 0.03 -0.02 -0.01 0.00 -0.07 -0.04 5 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.02 6 1 0.00 0.00 -0.42 0.00 0.00 -0.06 0.00 0.00 -0.07 7 1 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 0.27 8 6 0.11 0.04 -0.05 -0.03 0.04 0.01 0.04 0.09 0.02 9 6 -0.11 -0.04 -0.05 0.03 -0.04 0.01 -0.04 -0.09 0.02 10 1 -0.23 -0.16 -0.26 0.04 -0.09 0.05 -0.07 -0.24 -0.01 11 6 0.08 0.03 0.02 -0.03 -0.02 -0.05 0.01 -0.04 -0.08 12 8 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 0.22 13 6 -0.08 -0.03 0.02 0.03 0.02 -0.05 -0.01 0.04 -0.08 14 8 0.02 0.01 0.02 -0.01 0.00 -0.05 0.00 -0.01 -0.06 15 8 -0.02 -0.01 0.02 0.01 0.00 -0.05 0.00 0.01 -0.06 16 1 0.23 0.16 -0.26 -0.04 0.09 0.05 0.07 0.24 -0.01 17 1 0.07 -0.26 0.20 0.02 -0.07 -0.01 -0.11 -0.20 -0.07 18 1 -0.19 0.12 0.06 -0.58 -0.33 0.08 0.36 0.37 0.09 19 1 0.19 -0.12 0.06 0.58 0.33 0.08 -0.36 -0.37 0.09 20 1 -0.07 0.26 0.20 -0.02 0.07 -0.01 0.11 0.20 -0.07 25 26 27 A' A" A' Frequencies -- 965.7747 1007.3435 1025.0452 Red. masses -- 3.1905 1.8505 1.9986 Frc consts -- 1.7533 1.1063 1.2372 IR Inten -- 1.6513 0.4013 4.2304 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.18 0.12 -0.03 -0.03 0.09 -0.02 0.06 2 6 -0.08 0.14 0.01 -0.07 0.02 -0.01 -0.05 0.02 0.02 3 6 -0.08 0.14 -0.01 0.07 -0.02 -0.01 -0.05 0.02 -0.02 4 6 0.05 -0.09 -0.18 -0.12 0.03 -0.03 0.09 -0.02 -0.06 5 6 0.07 -0.11 0.00 0.00 0.00 0.10 -0.02 0.06 0.00 6 1 -0.18 0.12 0.00 0.00 0.00 0.36 0.15 -0.09 0.00 7 1 0.41 0.07 0.00 0.00 0.00 0.29 -0.16 -0.03 0.00 8 6 0.00 -0.03 -0.14 0.09 0.05 -0.01 -0.07 0.00 0.13 9 6 0.00 -0.03 0.14 -0.09 -0.05 -0.01 -0.07 0.00 -0.13 10 1 0.04 -0.16 0.27 -0.12 -0.06 -0.07 -0.17 0.04 -0.36 11 6 0.00 -0.02 -0.02 0.05 0.03 0.01 0.05 0.04 0.02 12 8 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 13 6 0.00 -0.02 0.02 -0.05 -0.03 0.01 0.05 0.04 -0.02 14 8 -0.01 0.02 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 15 8 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 16 1 0.04 -0.16 -0.27 0.12 0.06 -0.07 -0.17 0.04 0.36 17 1 0.19 -0.13 -0.14 -0.50 0.11 -0.16 0.21 -0.39 -0.01 18 1 -0.18 0.24 0.15 -0.01 -0.18 -0.13 0.01 0.22 0.14 19 1 -0.18 0.24 -0.15 0.01 0.18 -0.13 0.01 0.22 -0.14 20 1 0.19 -0.13 0.14 0.50 -0.11 -0.16 0.21 -0.39 0.01 28 29 30 A' A" A' Frequencies -- 1044.4653 1100.3056 1131.4125 Red. masses -- 1.3379 3.8583 1.2314 Frc consts -- 0.8599 2.7522 0.9287 IR Inten -- 4.1898 137.6086 0.9772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.02 0.01 0.00 -0.01 0.02 -0.07 2 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 -0.05 3 6 0.01 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.05 4 6 -0.03 -0.05 0.01 0.02 -0.01 0.00 -0.01 0.02 0.07 5 6 0.02 0.14 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 6 1 0.41 -0.22 0.00 0.00 0.00 0.02 -0.13 0.07 0.00 7 1 -0.42 -0.10 0.00 0.00 0.00 0.06 0.12 0.02 0.00 8 6 0.01 0.01 -0.03 -0.08 0.20 -0.06 0.01 0.00 0.01 9 6 0.01 0.01 0.03 0.08 -0.20 -0.06 0.01 0.00 -0.01 10 1 0.18 0.10 0.34 0.15 -0.52 0.21 0.05 0.04 0.05 11 6 0.00 -0.01 -0.01 -0.14 0.19 0.13 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.14 -0.19 0.13 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 16 1 0.18 0.10 -0.34 -0.15 0.52 0.21 0.05 0.04 -0.05 17 1 -0.12 -0.29 -0.02 -0.07 -0.16 -0.03 0.05 0.04 0.09 18 1 -0.06 0.07 0.12 0.01 0.02 0.02 -0.16 0.32 0.57 19 1 -0.06 0.07 -0.12 -0.01 -0.02 0.02 -0.16 0.32 -0.57 20 1 -0.12 -0.29 0.02 0.07 0.16 -0.03 0.05 0.04 -0.09 31 32 33 A" A' A" Frequencies -- 1138.2938 1173.2511 1190.8095 Red. masses -- 1.1388 1.6339 1.7015 Frc consts -- 0.8694 1.3251 1.4215 IR Inten -- 0.2627 2.1946 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.06 0.07 0.03 -0.08 -0.02 0.08 2 6 0.00 0.01 0.01 -0.01 0.00 0.01 0.04 -0.05 -0.03 3 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.04 0.05 -0.03 4 6 0.02 -0.02 0.02 0.06 0.07 -0.03 0.08 0.02 0.08 5 6 0.00 0.00 -0.02 -0.07 -0.08 0.00 0.00 0.00 -0.09 6 1 0.00 0.00 0.63 -0.28 0.11 0.00 0.00 0.00 -0.12 7 1 0.00 0.00 -0.46 0.16 0.05 0.00 0.00 0.00 0.60 8 6 -0.05 -0.04 -0.02 0.00 -0.02 0.11 -0.06 -0.06 0.00 9 6 0.05 0.04 -0.02 0.00 -0.02 -0.11 0.06 0.06 0.00 10 1 -0.05 -0.08 -0.20 0.26 0.14 0.37 -0.07 -0.15 -0.19 11 6 -0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 12 8 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 13 6 0.01 0.02 0.00 0.00 -0.02 0.01 0.02 0.01 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.05 0.08 -0.20 0.26 0.14 -0.37 0.07 0.15 -0.19 17 1 -0.19 -0.32 -0.04 -0.34 -0.20 -0.16 -0.42 0.17 -0.09 18 1 0.00 0.03 0.05 0.05 -0.01 -0.07 -0.01 0.03 -0.08 19 1 0.00 -0.03 0.05 0.05 -0.01 0.07 0.01 -0.03 -0.08 20 1 0.19 0.32 -0.04 -0.34 -0.20 0.16 0.42 -0.17 -0.09 34 35 36 A' A' A" Frequencies -- 1241.2652 1261.1509 1261.8561 Red. masses -- 6.2165 1.4076 1.2595 Frc consts -- 5.6432 1.3191 1.1816 IR Inten -- 211.0991 10.9203 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.03 -0.07 0.02 0.05 0.07 -0.02 2 6 0.00 0.02 0.00 0.00 0.03 -0.02 -0.02 0.00 -0.02 3 6 0.00 0.02 0.00 0.00 0.03 0.02 0.02 0.00 -0.02 4 6 0.03 -0.01 -0.01 0.03 -0.07 -0.02 -0.05 -0.07 -0.02 5 6 -0.04 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 6 1 -0.08 0.03 0.00 0.03 -0.04 0.00 0.00 0.00 0.20 7 1 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.11 8 6 0.04 -0.19 -0.08 -0.03 -0.04 0.01 -0.01 -0.04 0.03 9 6 0.04 -0.19 0.08 -0.03 -0.04 -0.01 0.01 0.04 0.03 10 1 0.09 0.42 -0.02 0.02 0.52 -0.10 -0.12 -0.41 -0.09 11 6 -0.10 0.33 0.15 0.06 -0.04 -0.03 -0.02 -0.01 0.00 12 8 0.09 -0.24 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 13 6 -0.10 0.33 -0.15 0.06 -0.04 0.03 0.02 0.01 0.00 14 8 0.01 -0.03 0.08 -0.01 0.01 0.00 0.00 0.00 0.00 15 8 0.01 -0.03 -0.08 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.09 0.42 0.02 0.02 0.52 0.10 0.12 0.41 -0.09 17 1 -0.27 0.04 -0.11 -0.12 0.41 -0.09 0.18 0.46 0.04 18 1 -0.03 0.01 0.01 -0.04 0.02 0.03 -0.04 0.10 0.12 19 1 -0.03 0.01 -0.01 -0.04 0.02 -0.03 0.04 -0.10 0.12 20 1 -0.27 0.04 0.11 -0.12 0.41 0.09 -0.18 -0.46 0.04 37 38 39 A" A" A' Frequencies -- 1292.1535 1300.6878 1318.5688 Red. masses -- 1.5449 1.3256 1.6887 Frc consts -- 1.5198 1.3213 1.7298 IR Inten -- 0.4478 0.5073 6.9448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.05 -0.06 0.02 0.01 -0.05 0.10 -0.01 2 6 0.02 -0.04 -0.01 -0.02 0.04 -0.04 0.01 -0.02 0.03 3 6 -0.02 0.04 -0.01 0.02 -0.04 -0.04 0.01 -0.02 -0.03 4 6 0.03 -0.08 0.05 0.06 -0.02 0.01 -0.05 0.10 0.01 5 6 0.00 0.00 -0.08 0.00 0.00 0.12 0.03 -0.04 0.00 6 1 0.00 0.00 0.49 0.00 0.00 -0.43 -0.04 0.04 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.46 0.13 0.01 0.00 8 6 0.06 0.01 -0.06 0.01 0.00 -0.01 0.00 -0.05 -0.10 9 6 -0.06 -0.01 -0.06 -0.01 0.00 -0.01 0.00 -0.05 0.10 10 1 0.22 0.16 0.47 0.05 0.03 0.09 -0.06 0.44 -0.20 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.04 -0.03 12 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.04 -0.04 0.03 14 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 15 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 16 1 -0.22 -0.16 0.47 -0.05 -0.03 0.09 -0.06 0.44 0.20 17 1 -0.09 0.22 0.01 -0.34 0.14 -0.13 0.09 -0.45 0.07 18 1 0.00 0.04 -0.02 -0.10 0.18 0.28 0.03 -0.03 -0.05 19 1 0.00 -0.04 -0.02 0.10 -0.18 0.28 0.03 -0.03 0.05 20 1 0.09 -0.22 0.01 0.34 -0.14 -0.13 0.09 -0.45 -0.07 40 41 42 A" A' A" Frequencies -- 1323.6947 1330.2816 1370.0782 Red. masses -- 1.5690 1.6752 1.7333 Frc consts -- 1.6198 1.7466 1.9170 IR Inten -- 3.0762 2.7972 5.6118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.11 0.00 -0.06 -0.03 0.07 -0.04 2 6 0.00 0.01 -0.02 -0.01 0.00 -0.02 0.06 -0.11 0.06 3 6 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.06 0.11 0.06 4 6 0.02 -0.05 0.01 0.11 0.00 0.06 0.03 -0.07 -0.04 5 6 0.00 0.00 -0.04 -0.07 0.02 0.00 0.00 0.00 0.09 6 1 0.00 0.00 0.20 -0.08 0.02 0.00 0.00 0.00 -0.16 7 1 0.00 0.00 0.02 -0.10 0.01 0.00 0.00 0.00 -0.45 8 6 -0.05 0.12 0.05 0.00 0.02 -0.10 -0.01 0.01 0.02 9 6 0.05 -0.12 0.05 0.00 0.02 0.10 0.01 -0.01 0.02 10 1 -0.06 0.48 -0.38 -0.20 -0.20 -0.24 -0.02 0.02 -0.07 11 6 0.02 0.03 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 14 8 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.06 -0.48 -0.38 -0.20 -0.20 0.24 0.02 -0.02 -0.07 17 1 0.02 0.24 0.01 -0.52 -0.14 -0.15 -0.09 0.16 -0.10 18 1 -0.04 0.09 0.12 0.00 0.05 0.07 0.13 -0.25 -0.48 19 1 0.04 -0.09 0.12 0.00 0.05 -0.07 -0.13 0.25 -0.48 20 1 -0.02 -0.24 0.01 -0.52 -0.14 0.15 0.09 -0.16 -0.10 43 44 45 A' A' A" Frequencies -- 1540.3373 1653.2466 1871.8421 Red. masses -- 1.1066 5.5914 13.1061 Frc consts -- 1.5469 9.0042 27.0560 IR Inten -- 4.7424 0.9017 542.6113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.01 0.01 0.00 2 6 0.00 0.00 -0.02 0.02 -0.04 0.45 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.02 -0.04 -0.45 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.01 -0.01 0.06 -0.01 -0.01 0.00 5 6 -0.09 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.48 -0.49 0.00 0.06 -0.08 0.00 0.00 0.00 0.01 7 1 0.62 0.37 0.00 0.12 0.06 0.00 0.00 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.04 9 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 -0.04 10 1 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.04 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.29 0.50 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.29 0.50 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.16 -0.35 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.16 -0.35 16 1 0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.01 0.04 0.05 17 1 -0.01 -0.01 0.01 -0.13 0.23 0.01 0.00 0.03 0.01 18 1 0.01 -0.01 0.01 -0.22 0.39 0.07 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 -0.22 0.39 -0.07 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.13 0.23 -0.01 0.00 -0.03 0.01 46 47 48 A' A' A" Frequencies -- 1937.6924 3076.2531 3118.5125 Red. masses -- 12.9091 1.0645 1.0868 Frc consts -- 28.5572 5.9350 6.2270 IR Inten -- 148.2780 23.6702 3.4515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.06 -0.04 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.26 -0.31 0.00 0.00 0.00 0.00 7 1 0.02 0.01 0.00 -0.42 0.80 0.00 0.00 0.00 0.00 8 6 -0.01 0.04 0.03 0.00 0.00 0.00 0.05 -0.01 0.03 9 6 -0.01 0.04 -0.03 0.00 0.00 0.00 -0.05 0.01 0.03 10 1 0.00 -0.06 0.06 0.00 0.00 0.00 0.63 -0.10 -0.30 11 6 0.10 -0.25 0.53 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 -0.25 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.06 0.15 0.33 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.06 0.15 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.06 -0.06 0.00 0.00 0.00 -0.63 0.10 -0.30 17 1 -0.01 -0.03 -0.02 0.02 0.00 -0.05 -0.01 0.00 0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.03 0.02 0.02 0.00 0.05 0.01 0.00 0.03 49 50 51 A' A' A" Frequencies -- 3126.2959 3141.4875 3148.8111 Red. masses -- 1.0866 1.1019 1.0877 Frc consts -- 6.2570 6.4070 6.3539 IR Inten -- 7.3719 17.1632 25.2787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.06 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 0.01 0.00 0.00 -0.01 -0.02 0.00 0.06 5 6 0.00 0.00 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 6 1 0.03 0.03 0.00 0.59 0.65 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.20 0.35 0.00 0.00 0.00 0.00 8 6 -0.05 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.62 -0.10 -0.30 -0.01 0.00 0.00 0.03 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 0.62 -0.10 0.30 -0.01 0.00 0.00 -0.03 0.00 -0.01 17 1 0.02 0.00 -0.07 -0.05 0.01 0.15 0.23 -0.02 -0.66 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 20 1 0.02 0.00 0.07 -0.05 0.01 -0.15 -0.23 0.02 -0.66 52 53 54 A' A" A' Frequencies -- 3150.9639 3215.5658 3238.4086 Red. masses -- 1.0910 1.0865 1.1057 Frc consts -- 6.3823 6.6189 6.8318 IR Inten -- 4.7520 4.2928 13.5022 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 -0.04 -0.03 0.04 0.05 3 6 0.00 0.00 0.00 -0.03 0.04 -0.04 -0.03 0.04 -0.05 4 6 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.16 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.01 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 0.07 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.22 0.02 0.64 -0.02 0.00 0.04 -0.01 0.01 0.04 18 1 -0.02 0.02 -0.03 0.31 -0.46 0.43 0.31 -0.46 0.43 19 1 -0.02 0.02 0.03 -0.31 0.46 0.43 0.31 -0.46 -0.43 20 1 -0.22 0.02 -0.64 0.02 0.00 0.04 -0.01 0.01 -0.04 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 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 Molecular mass: 164.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1145.316851755.222172499.08176 X 0.00111 0.00000 1.00000 Y 1.00000 0.00000 -0.00111 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07562 0.04935 0.03466 Rotational constants (GHZ): 1.57576 1.02821 0.72216 Zero-point vibrational energy 410846.2 (Joules/Mol) 98.19460 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.31 200.83 268.51 295.80 466.12 (Kelvin) 613.02 619.75 731.94 751.73 887.97 920.34 938.86 991.68 1063.25 1113.49 1163.99 1185.07 1238.70 1306.47 1308.29 1312.02 1334.87 1354.88 1382.61 1389.53 1449.34 1474.81 1502.75 1583.09 1627.85 1637.75 1688.04 1713.31 1785.90 1814.51 1815.53 1859.12 1871.40 1897.12 1904.50 1913.98 1971.23 2216.20 2378.65 2693.16 2787.90 4426.04 4486.84 4498.04 4519.89 4530.43 4533.53 4626.48 4659.34 Zero-point correction= 0.156483 (Hartree/Particle) Thermal correction to Energy= 0.164846 Thermal correction to Enthalpy= 0.165790 Thermal correction to Gibbs Free Energy= 0.122747 Sum of electronic and zero-point Energies= -573.269732 Sum of electronic and thermal Energies= -573.261370 Sum of electronic and thermal Enthalpies= -573.260426 Sum of electronic and thermal Free Energies= -573.303468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.442 34.335 90.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 29.997 Vibrational 101.665 28.373 19.400 Vibration 1 0.601 1.960 3.804 Vibration 2 0.615 1.914 2.810 Vibration 3 0.632 1.858 2.261 Vibration 4 0.640 1.832 2.083 Vibration 5 0.709 1.627 1.290 Vibration 6 0.788 1.414 0.872 Vibration 7 0.792 1.403 0.856 Vibration 8 0.864 1.231 0.637 Vibration 9 0.877 1.200 0.604 Vibration 10 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.346994D-56 -56.459678 -130.003213 Total V=0 0.329139D+16 15.517379 35.730085 Vib (Bot) 0.523657D-70 -70.280953 -161.827874 Vib (Bot) 1 0.246136D+01 0.391175 0.900714 Vib (Bot) 2 0.145691D+01 0.163433 0.376318 Vib (Bot) 3 0.107374D+01 0.030901 0.071152 Vib (Bot) 4 0.967776D+00 -0.014225 -0.032755 Vib (Bot) 5 0.578861D+00 -0.237426 -0.546693 Vib (Bot) 6 0.410189D+00 -0.387015 -0.891136 Vib (Bot) 7 0.404262D+00 -0.393337 -0.905692 Vib (Bot) 8 0.320561D+00 -0.494090 -1.137684 Vib (Bot) 9 0.308238D+00 -0.511114 -1.176884 Vib (Bot) 10 0.237660D+00 -0.624044 -1.436914 Vib (V=0) 0.496712D+02 1.696104 3.905424 Vib (V=0) 1 0.301163D+01 0.478802 1.102482 Vib (V=0) 2 0.204032D+01 0.309698 0.713107 Vib (V=0) 3 0.168445D+01 0.226459 0.521441 Vib (V=0) 4 0.158931D+01 0.201208 0.463298 Vib (V=0) 5 0.126491D+01 0.102058 0.234997 Vib (V=0) 6 0.114673D+01 0.059460 0.136912 Vib (V=0) 7 0.114298D+01 0.058040 0.133642 Vib (V=0) 8 0.109394D+01 0.038992 0.089782 Vib (V=0) 9 0.108738D+01 0.036380 0.083767 Vib (V=0) 10 0.105361D+01 0.022679 0.052221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.802353D+06 5.904366 13.595304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012319 -0.000049198 -0.000000941 2 6 0.000003210 0.000002016 -0.000010170 3 6 0.000003250 0.000002016 -0.000010158 4 6 0.000010602 -0.000049198 0.000006343 5 6 -0.000003256 0.000006827 0.000010248 6 1 -0.000000529 0.000018820 0.000001663 7 1 -0.000005047 0.000007570 0.000015883 8 6 -0.000014820 0.000009986 0.000053845 9 6 -0.000018979 0.000009986 0.000052523 10 1 0.000001449 0.000002415 -0.000000908 11 6 0.000014229 -0.000015864 -0.000072059 12 8 -0.000019054 0.000018633 0.000059965 13 6 0.000029975 -0.000015864 -0.000067055 14 8 -0.000009231 0.000012772 -0.000005558 15 8 0.000010746 0.000012772 0.000000790 16 1 -0.000000659 0.000002415 -0.000001578 17 1 0.000015034 0.000014802 -0.000006421 18 1 0.000004417 -0.000002854 -0.000005474 19 1 -0.000000448 -0.000002854 -0.000007019 20 1 -0.000008570 0.000014802 -0.000013921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072059 RMS 0.000022337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049257 RMS 0.000009939 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 --- 0.00420 0.00595 0.01052 0.01197 0.01556 Eigenvalues --- 0.01656 0.02205 0.02392 0.02893 0.03509 Eigenvalues --- 0.03622 0.03771 0.04048 0.04275 0.04355 Eigenvalues --- 0.04451 0.04474 0.05125 0.05351 0.05845 Eigenvalues --- 0.06396 0.08332 0.08584 0.08987 0.09883 Eigenvalues --- 0.10180 0.11510 0.12365 0.14320 0.16604 Eigenvalues --- 0.16703 0.18627 0.20021 0.20299 0.22237 Eigenvalues --- 0.22378 0.22531 0.23773 0.23896 0.28906 Eigenvalues --- 0.29808 0.30392 0.32918 0.33831 0.34429 Eigenvalues --- 0.34608 0.34834 0.35063 0.35117 0.36624 Eigenvalues --- 0.36738 0.52072 0.93499 0.94770 Angle between quadratic step and forces= 50.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009682 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.20D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87957 -0.00001 0.00000 -0.00003 -0.00003 2.87954 R2 2.92673 -0.00001 0.00000 -0.00006 -0.00006 2.92667 R3 2.98314 0.00001 0.00000 0.00006 0.00006 2.98320 R4 2.06149 0.00001 0.00000 0.00002 0.00002 2.06152 R5 2.53309 0.00001 0.00000 0.00002 0.00002 2.53311 R6 2.05035 0.00000 0.00000 -0.00001 -0.00001 2.05034 R7 2.87957 -0.00001 0.00000 -0.00003 -0.00003 2.87954 R8 2.05035 0.00000 0.00000 -0.00001 -0.00001 2.05034 R9 2.92673 -0.00001 0.00000 -0.00006 -0.00006 2.92667 R10 2.98314 0.00001 0.00000 0.00006 0.00006 2.98320 R11 2.06149 0.00001 0.00000 0.00002 0.00002 2.06152 R12 2.06491 -0.00002 0.00000 -0.00004 -0.00004 2.06487 R13 2.07200 -0.00002 0.00000 -0.00005 -0.00005 2.07195 R14 2.91748 0.00002 0.00000 0.00005 0.00005 2.91753 R15 2.87011 0.00005 0.00000 0.00022 0.00022 2.87033 R16 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R17 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R18 2.87011 0.00005 0.00000 0.00022 0.00022 2.87033 R19 2.63401 -0.00003 0.00000 -0.00013 -0.00013 2.63387 R20 2.26276 -0.00001 0.00000 -0.00001 -0.00001 2.26276 R21 2.63401 -0.00003 0.00000 -0.00013 -0.00013 2.63387 R22 2.26276 -0.00001 0.00000 -0.00001 -0.00001 2.26276 A1 1.74559 -0.00001 0.00000 -0.00003 -0.00003 1.74555 A2 1.83592 -0.00001 0.00000 -0.00010 -0.00010 1.83582 A3 2.04572 0.00001 0.00000 0.00013 0.00013 2.04584 A4 1.75694 0.00000 0.00000 0.00001 0.00001 1.75695 A5 2.06001 0.00001 0.00000 0.00013 0.00013 2.06014 A6 1.97998 0.00000 0.00000 -0.00015 -0.00015 1.97983 A7 1.87785 0.00000 0.00000 0.00002 0.00002 1.87787 A8 2.17472 -0.00001 0.00000 -0.00005 -0.00005 2.17467 A9 2.22589 0.00000 0.00000 0.00002 0.00002 2.22591 A10 1.87785 0.00000 0.00000 0.00002 0.00002 1.87787 A11 2.22589 0.00000 0.00000 0.00002 0.00002 2.22591 A12 2.17472 -0.00001 0.00000 -0.00005 -0.00005 2.17467 A13 1.74559 -0.00001 0.00000 -0.00003 -0.00003 1.74555 A14 1.83592 -0.00001 0.00000 -0.00010 -0.00010 1.83582 A15 2.04572 0.00001 0.00000 0.00013 0.00013 2.04584 A16 1.75694 0.00000 0.00000 0.00001 0.00001 1.75695 A17 2.06001 0.00001 0.00000 0.00013 0.00013 2.06014 A18 1.97998 0.00000 0.00000 -0.00015 -0.00015 1.97983 A19 1.63702 0.00002 0.00000 0.00010 0.00010 1.63713 A20 1.96038 0.00000 0.00000 -0.00007 -0.00007 1.96031 A21 1.99594 -0.00001 0.00000 -0.00002 -0.00002 1.99592 A22 1.96038 0.00000 0.00000 -0.00007 -0.00007 1.96031 A23 1.99594 -0.00001 0.00000 -0.00002 -0.00002 1.99592 A24 1.90422 0.00001 0.00000 0.00007 0.00007 1.90429 A25 1.80013 0.00000 0.00000 0.00001 0.00001 1.80014 A26 1.97008 0.00000 0.00000 0.00003 0.00003 1.97011 A27 1.94808 0.00000 0.00000 0.00006 0.00006 1.94814 A28 1.82321 -0.00001 0.00000 -0.00003 -0.00003 1.82319 A29 2.01771 0.00000 0.00000 0.00000 0.00000 2.01772 A30 1.90157 0.00000 0.00000 -0.00007 -0.00007 1.90150 A31 1.80013 0.00000 0.00000 0.00001 0.00001 1.80014 A32 1.94808 0.00000 0.00000 0.00006 0.00006 1.94814 A33 1.97008 0.00000 0.00000 0.00003 0.00003 1.97011 A34 2.01771 0.00000 0.00000 0.00000 0.00000 2.01772 A35 1.82321 -0.00001 0.00000 -0.00003 -0.00003 1.82319 A36 1.90157 0.00000 0.00000 -0.00007 -0.00007 1.90150 A37 1.91713 -0.00001 0.00000 -0.00004 -0.00004 1.91709 A38 2.24830 0.00002 0.00000 0.00005 0.00005 2.24835 A39 2.11764 0.00000 0.00000 0.00000 0.00000 2.11763 A40 1.94375 0.00004 0.00000 0.00015 0.00015 1.94390 A41 1.91713 -0.00001 0.00000 -0.00004 -0.00004 1.91709 A42 2.24830 0.00002 0.00000 0.00005 0.00005 2.24835 A43 2.11764 0.00000 0.00000 0.00000 0.00000 2.11763 D1 0.58484 -0.00001 0.00000 -0.00006 -0.00006 0.58478 D2 -2.65449 -0.00001 0.00000 -0.00014 -0.00014 -2.65463 D3 -1.23109 0.00000 0.00000 -0.00003 -0.00003 -1.23112 D4 1.81276 0.00000 0.00000 -0.00010 -0.00010 1.81266 D5 2.83383 0.00000 0.00000 0.00016 0.00016 2.83399 D6 -0.40551 0.00000 0.00000 0.00009 0.00009 -0.40542 D7 -0.87907 0.00000 0.00000 0.00005 0.00005 -0.87902 D8 1.14588 0.00000 0.00000 0.00000 0.00000 1.14588 D9 -2.95483 0.00001 0.00000 0.00002 0.00002 -2.95481 D10 1.00064 -0.00001 0.00000 -0.00007 -0.00007 1.00057 D11 3.02559 0.00000 0.00000 -0.00012 -0.00012 3.02547 D12 -1.07512 0.00000 0.00000 -0.00010 -0.00010 -1.07522 D13 -3.11868 -0.00001 0.00000 -0.00018 -0.00018 -3.11886 D14 -1.09373 -0.00001 0.00000 -0.00023 -0.00023 -1.09396 D15 1.08875 0.00000 0.00000 -0.00020 -0.00020 1.08854 D16 1.17559 0.00000 0.00000 0.00001 0.00001 1.17560 D17 -1.00158 0.00000 0.00000 -0.00003 -0.00003 -1.00160 D18 3.13279 -0.00001 0.00000 -0.00001 -0.00001 3.13278 D19 -0.63191 0.00001 0.00000 0.00007 0.00007 -0.63184 D20 -2.80908 0.00001 0.00000 0.00003 0.00003 -2.80904 D21 1.32529 0.00000 0.00000 0.00006 0.00006 1.32534 D22 -2.84982 0.00000 0.00000 -0.00001 -0.00001 -2.84983 D23 1.25620 0.00000 0.00000 -0.00004 -0.00004 1.25615 D24 -0.89262 0.00000 0.00000 -0.00002 -0.00002 -0.89265 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.04013 0.00000 0.00000 -0.00009 -0.00009 3.04004 D27 -3.04013 0.00000 0.00000 0.00009 0.00009 -3.04004 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58484 0.00001 0.00000 0.00006 0.00006 -0.58478 D30 1.23109 0.00000 0.00000 0.00003 0.00003 1.23112 D31 -2.83383 0.00000 0.00000 -0.00016 -0.00016 -2.83399 D32 2.65449 0.00001 0.00000 0.00014 0.00014 2.65463 D33 -1.81276 0.00000 0.00000 0.00010 0.00010 -1.81266 D34 0.40551 0.00000 0.00000 -0.00009 -0.00009 0.40542 D35 0.87907 0.00000 0.00000 -0.00005 -0.00005 0.87902 D36 -1.14588 0.00000 0.00000 0.00000 0.00000 -1.14588 D37 2.95483 -0.00001 0.00000 -0.00002 -0.00002 2.95481 D38 -1.00064 0.00001 0.00000 0.00007 0.00007 -1.00057 D39 -3.02559 0.00000 0.00000 0.00012 0.00012 -3.02547 D40 1.07512 0.00000 0.00000 0.00010 0.00010 1.07522 D41 3.11868 0.00001 0.00000 0.00018 0.00018 3.11886 D42 1.09373 0.00001 0.00000 0.00023 0.00023 1.09396 D43 -1.08875 0.00000 0.00000 0.00020 0.00020 -1.08854 D44 -1.17559 0.00000 0.00000 -0.00001 -0.00001 -1.17560 D45 -3.13279 0.00001 0.00000 0.00001 0.00001 -3.13278 D46 1.00158 0.00000 0.00000 0.00003 0.00003 1.00160 D47 0.63191 -0.00001 0.00000 -0.00007 -0.00007 0.63184 D48 -1.32529 0.00000 0.00000 -0.00006 -0.00006 -1.32534 D49 2.80908 -0.00001 0.00000 -0.00003 -0.00003 2.80904 D50 2.84982 0.00000 0.00000 0.00001 0.00001 2.84983 D51 0.89262 0.00000 0.00000 0.00002 0.00002 0.89265 D52 -1.25620 0.00000 0.00000 0.00004 0.00004 -1.25615 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.13103 0.00000 0.00000 0.00008 0.00008 2.13111 D55 -2.06290 0.00000 0.00000 -0.00003 -0.00003 -2.06293 D56 2.06290 0.00000 0.00000 0.00003 0.00003 2.06293 D57 -2.08925 0.00000 0.00000 0.00010 0.00010 -2.08915 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.13103 0.00000 0.00000 -0.00008 -0.00008 -2.13111 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.08925 0.00000 0.00000 -0.00010 -0.00010 2.08915 D62 1.92831 0.00000 0.00000 0.00020 0.00020 1.92851 D63 -1.19635 -0.00001 0.00000 -0.00004 -0.00004 -1.19640 D64 -0.01466 0.00000 0.00000 0.00019 0.00019 -0.01447 D65 -3.13932 -0.00001 0.00000 -0.00005 -0.00005 -3.13937 D66 -2.18042 0.00001 0.00000 0.00025 0.00025 -2.18018 D67 0.97810 0.00000 0.00000 0.00000 0.00000 0.97810 D68 -1.92831 0.00000 0.00000 -0.00020 -0.00020 -1.92851 D69 1.19635 0.00001 0.00000 0.00004 0.00004 1.19640 D70 0.01466 0.00000 0.00000 -0.00019 -0.00019 0.01447 D71 3.13932 0.00001 0.00000 0.00005 0.00005 3.13937 D72 2.18042 -0.00001 0.00000 -0.00025 -0.00025 2.18018 D73 -0.97810 0.00000 0.00000 0.00000 0.00000 -0.97810 D74 -0.02518 0.00001 0.00000 0.00033 0.00033 -0.02485 D75 3.13185 0.00000 0.00000 0.00011 0.00011 3.13196 D76 0.02518 -0.00001 0.00000 -0.00033 -0.00033 0.02485 D77 -3.13185 0.00000 0.00000 -0.00011 -0.00011 -3.13196 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-4.444643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5238 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5488 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5786 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3405 -DE/DX = 0.0 ! ! R6 R(2,19) 1.085 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5238 -DE/DX = 0.0 ! ! R8 R(3,18) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5488 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5786 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0909 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0965 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5439 -DE/DX = 0.0 ! ! R15 R(8,13) 1.5188 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0924 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R18 R(9,11) 1.5188 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3939 -DE/DX = 0.0 ! ! R20 R(11,15) 1.1974 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3939 -DE/DX = 0.0 ! ! R22 R(13,14) 1.1974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.0148 -DE/DX = 0.0 ! ! A2 A(2,1,9) 105.1907 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.2108 -DE/DX = 0.0 ! ! A4 A(5,1,9) 100.6652 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0297 -DE/DX = 0.0 ! ! A6 A(9,1,20) 113.4443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5928 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6023 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.5339 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.5928 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.5339 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.6023 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.0148 -DE/DX = 0.0 ! ! A14 A(3,4,8) 105.1907 -DE/DX = 0.0 ! ! A15 A(3,4,17) 117.2108 -DE/DX = 0.0 ! ! A16 A(5,4,8) 100.6652 -DE/DX = 0.0 ! ! A17 A(5,4,17) 118.0297 -DE/DX = 0.0 ! ! A18 A(8,4,17) 113.4443 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.7945 -DE/DX = 0.0 ! ! A20 A(1,5,6) 112.3215 -DE/DX = 0.0 ! ! A21 A(1,5,7) 114.3588 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.3215 -DE/DX = 0.0 ! ! A23 A(4,5,7) 114.3588 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.1035 -DE/DX = 0.0 ! ! A25 A(4,8,9) 103.1398 -DE/DX = 0.0 ! ! A26 A(4,8,13) 112.8773 -DE/DX = 0.0 ! ! A27 A(4,8,16) 111.6169 -DE/DX = 0.0 ! ! A28 A(9,8,13) 104.4625 -DE/DX = 0.0 ! ! A29 A(9,8,16) 115.6065 -DE/DX = 0.0 ! ! A30 A(13,8,16) 108.9517 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.1398 -DE/DX = 0.0 ! ! A32 A(1,9,10) 111.6169 -DE/DX = 0.0 ! ! A33 A(1,9,11) 112.8773 -DE/DX = 0.0 ! ! A34 A(8,9,10) 115.6065 -DE/DX = 0.0 ! ! A35 A(8,9,11) 104.4625 -DE/DX = 0.0 ! ! A36 A(10,9,11) 108.9517 -DE/DX = 0.0 ! ! A37 A(9,11,12) 109.8433 -DE/DX = 0.0 ! ! A38 A(9,11,15) 128.818 -DE/DX = 0.0 ! ! A39 A(12,11,15) 121.3316 -DE/DX = 0.0 ! ! A40 A(11,12,13) 111.3685 -DE/DX = 0.0 ! ! A41 A(8,13,12) 109.8433 -DE/DX = 0.0 ! ! A42 A(8,13,14) 128.818 -DE/DX = 0.0 ! ! A43 A(12,13,14) 121.3316 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.5089 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -152.0912 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -70.5362 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 103.8637 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 162.3662 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -23.2339 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -50.3668 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 65.6542 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -169.2991 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 57.3325 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) 173.3535 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -61.5998 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -178.6872 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -62.6661 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 62.3805 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 67.3564 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -57.3861 -DE/DX = 0.0 ! ! D18 D(2,1,9,11) 179.4955 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -36.2057 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -160.9482 -DE/DX = 0.0 ! ! D21 D(5,1,9,11) 75.9334 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -163.2826 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 71.9749 -DE/DX = 0.0 ! ! D24 D(20,1,9,11) -51.1435 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 174.1865 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -174.1865 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.5089 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 70.5362 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -162.3662 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 152.0912 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -103.8637 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 23.2339 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.3668 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -65.6542 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 169.2991 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -57.3325 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -173.3535 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 61.5998 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) 178.6872 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 62.6661 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -62.3805 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -67.3564 -DE/DX = 0.0 ! ! D45 D(3,4,8,13) -179.4955 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 57.3861 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 36.2057 -DE/DX = 0.0 ! ! D48 D(5,4,8,13) -75.9334 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) 160.9482 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 163.2826 -DE/DX = 0.0 ! ! D51 D(17,4,8,13) 51.1435 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) -71.9749 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 122.0991 -DE/DX = 0.0 ! ! D55 D(4,8,9,11) -118.1956 -DE/DX = 0.0 ! ! D56 D(13,8,9,1) 118.1956 -DE/DX = 0.0 ! ! D57 D(13,8,9,10) -119.7053 -DE/DX = 0.0 ! ! D58 D(13,8,9,11) 0.0 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) -122.0991 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 0.0 -DE/DX = 0.0 ! ! D61 D(16,8,9,11) 119.7053 -DE/DX = 0.0 ! ! D62 D(4,8,13,12) 110.4839 -DE/DX = 0.0 ! ! D63 D(4,8,13,14) -68.546 -DE/DX = 0.0 ! ! D64 D(9,8,13,12) -0.84 -DE/DX = 0.0 ! ! D65 D(9,8,13,14) -179.8699 -DE/DX = 0.0 ! ! D66 D(16,8,13,12) -124.929 -DE/DX = 0.0 ! ! D67 D(16,8,13,14) 56.0412 -DE/DX = 0.0 ! ! D68 D(1,9,11,12) -110.4839 -DE/DX = 0.0 ! ! D69 D(1,9,11,15) 68.546 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) 0.84 -DE/DX = 0.0 ! ! D71 D(8,9,11,15) 179.8699 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 124.929 -DE/DX = 0.0 ! ! D73 D(10,9,11,15) -56.0412 -DE/DX = 0.0 ! ! D74 D(9,11,12,13) -1.443 -DE/DX = 0.0 ! ! D75 D(15,11,12,13) 179.4419 -DE/DX = 0.0 ! ! D76 D(11,12,13,8) 1.443 -DE/DX = 0.0 ! ! 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 13 minutes 22.5 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 26 11:37:25 2016.