Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/41261/Gau-10040.inp" -scrdir="/scratch/webmo-13362/41261/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10041. 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 endo 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 C 9 B9 8 A8 4 D7 0 O 10 B10 9 A9 8 D8 0 C 8 B11 4 A10 3 D9 0 O 12 B12 8 A11 4 D10 0 O 10 B13 9 A12 8 D11 0 H 9 B14 8 A13 4 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 1.5112 B2 1.33735 B3 1.5112 B4 1.54731 B5 1.11723 B6 1.11624 B7 1.54147 B8 1.54041 B9 1.51059 B10 1.36521 B11 1.51059 B12 1.21154 B13 1.21154 B14 1.11664 B15 1.11664 B16 1.11579 B17 1.10244 B18 1.10244 B19 1.11579 A1 107.71316 A2 107.71316 A3 98.55956 A4 113.23076 A5 113.556 A6 107.6746 A7 103.43893 A8 104.05713 A9 108.62831 A10 115.75948 A11 126.11581 A12 126.11581 A13 111.98326 A14 111.76702 A15 115.51543 A16 127.11226 A17 127.11226 A18 115.51543 D1 0. D2 34.68455 D3 64.82796 D4 -170.09287 D5 69.03252 D6 -66.14285 D7 121.36269 D8 7.90213 D9 46.97272 D10 58.31049 D11 -171.06865 D12 -120.50606 D13 173.20417 D14 -158.14774 D15 177.74953 D16 -177.74953 D17 158.14774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 estimate D2E/DX2 ! ! R2 R(1,5) 1.5473 estimate D2E/DX2 ! ! R3 R(1,9) 1.5415 estimate D2E/DX2 ! ! R4 R(1,20) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.3373 estimate D2E/DX2 ! ! R6 R(2,19) 1.1024 estimate D2E/DX2 ! ! R7 R(3,4) 1.5112 estimate D2E/DX2 ! ! R8 R(3,18) 1.1024 estimate D2E/DX2 ! ! R9 R(4,5) 1.5473 estimate D2E/DX2 ! ! R10 R(4,8) 1.5415 estimate D2E/DX2 ! ! R11 R(4,17) 1.1158 estimate D2E/DX2 ! ! R12 R(5,6) 1.1172 estimate D2E/DX2 ! ! R13 R(5,7) 1.1162 estimate D2E/DX2 ! ! R14 R(8,9) 1.5404 estimate D2E/DX2 ! ! R15 R(8,12) 1.5106 estimate D2E/DX2 ! ! R16 R(8,16) 1.1166 estimate D2E/DX2 ! ! R17 R(9,10) 1.5106 estimate D2E/DX2 ! ! R18 R(9,15) 1.1166 estimate D2E/DX2 ! ! R19 R(10,11) 1.3652 estimate D2E/DX2 ! ! R20 R(10,14) 1.2115 estimate D2E/DX2 ! ! R21 R(11,12) 1.3652 estimate D2E/DX2 ! ! R22 R(12,13) 1.2115 estimate D2E/DX2 ! ! A1 A(2,1,5) 98.5596 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.6746 estimate D2E/DX2 ! ! A3 A(2,1,20) 115.5154 estimate D2E/DX2 ! ! A4 A(5,1,9) 100.2666 estimate D2E/DX2 ! ! A5 A(5,1,20) 115.3386 estimate D2E/DX2 ! ! A6 A(9,1,20) 116.9792 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.7132 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.1335 estimate D2E/DX2 ! ! A9 A(3,2,19) 127.1123 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.7132 estimate D2E/DX2 ! ! A11 A(2,3,18) 127.1123 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.1335 estimate D2E/DX2 ! ! A13 A(3,4,5) 98.5596 estimate D2E/DX2 ! ! A14 A(3,4,8) 107.6746 estimate D2E/DX2 ! ! A15 A(3,4,17) 115.5154 estimate D2E/DX2 ! ! A16 A(5,4,8) 100.2666 estimate D2E/DX2 ! ! A17 A(5,4,17) 115.3386 estimate D2E/DX2 ! ! A18 A(8,4,17) 116.9792 estimate D2E/DX2 ! ! A19 A(1,5,4) 93.6563 estimate D2E/DX2 ! ! A20 A(1,5,6) 113.2308 estimate D2E/DX2 ! ! A21 A(1,5,7) 113.556 estimate D2E/DX2 ! ! A22 A(4,5,6) 113.2308 estimate D2E/DX2 ! ! A23 A(4,5,7) 113.556 estimate D2E/DX2 ! ! A24 A(6,5,7) 109.0547 estimate D2E/DX2 ! ! A25 A(4,8,9) 103.4389 estimate D2E/DX2 ! ! A26 A(4,8,12) 115.7595 estimate D2E/DX2 ! ! A27 A(4,8,16) 111.767 estimate D2E/DX2 ! ! A28 A(9,8,12) 104.0571 estimate D2E/DX2 ! ! A29 A(9,8,16) 111.9833 estimate D2E/DX2 ! ! A30 A(12,8,16) 109.463 estimate D2E/DX2 ! ! A31 A(1,9,8) 103.4389 estimate D2E/DX2 ! ! A32 A(1,9,10) 115.7595 estimate D2E/DX2 ! ! A33 A(1,9,15) 111.767 estimate D2E/DX2 ! ! A34 A(8,9,10) 104.0571 estimate D2E/DX2 ! ! A35 A(8,9,15) 111.9833 estimate D2E/DX2 ! ! A36 A(10,9,15) 109.463 estimate D2E/DX2 ! ! A37 A(9,10,11) 108.6283 estimate D2E/DX2 ! ! A38 A(9,10,14) 126.1158 estimate D2E/DX2 ! ! A39 A(11,10,14) 125.2472 estimate D2E/DX2 ! ! A40 A(10,11,12) 112.7996 estimate D2E/DX2 ! ! A41 A(8,12,11) 108.6283 estimate D2E/DX2 ! ! A42 A(8,12,13) 126.1158 estimate D2E/DX2 ! ! A43 A(11,12,13) 125.2472 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 34.6846 estimate D2E/DX2 ! ! D2 D(5,1,2,19) -147.5099 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -69.0325 estimate D2E/DX2 ! ! D4 D(9,1,2,19) 108.7731 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 158.1477 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -24.0467 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -52.4005 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 64.828 estimate D2E/DX2 ! ! D9 D(2,1,5,7) -170.0929 estimate D2E/DX2 ! ! D10 D(9,1,5,4) 57.433 estimate D2E/DX2 ! ! D11 D(9,1,5,6) 174.6615 estimate D2E/DX2 ! ! D12 D(9,1,5,7) -60.2593 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -175.9906 estimate D2E/DX2 ! ! D14 D(20,1,5,6) -58.7621 estimate D2E/DX2 ! ! D15 D(20,1,5,7) 66.3171 estimate D2E/DX2 ! ! D16 D(2,1,9,8) 66.1429 estimate D2E/DX2 ! ! D17 D(2,1,9,10) -46.9727 estimate D2E/DX2 ! ! D18 D(2,1,9,15) -173.2042 estimate D2E/DX2 ! ! D19 D(5,1,9,8) -36.3589 estimate D2E/DX2 ! ! D20 D(5,1,9,10) -149.4745 estimate D2E/DX2 ! ! D21 D(5,1,9,15) 84.294 estimate D2E/DX2 ! ! D22 D(20,1,9,8) -161.8272 estimate D2E/DX2 ! ! D23 D(20,1,9,10) 85.0573 estimate D2E/DX2 ! ! D24 D(20,1,9,15) -41.1742 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) 177.7495 estimate D2E/DX2 ! ! D27 D(19,2,3,4) -177.7495 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -34.6846 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 69.0325 estimate D2E/DX2 ! ! D31 D(2,3,4,17) -158.1477 estimate D2E/DX2 ! ! D32 D(18,3,4,5) 147.5099 estimate D2E/DX2 ! ! D33 D(18,3,4,8) -108.7731 estimate D2E/DX2 ! ! D34 D(18,3,4,17) 24.0467 estimate D2E/DX2 ! ! D35 D(3,4,5,1) 52.4005 estimate D2E/DX2 ! ! D36 D(3,4,5,6) -64.828 estimate D2E/DX2 ! ! D37 D(3,4,5,7) 170.0929 estimate D2E/DX2 ! ! D38 D(8,4,5,1) -57.433 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -174.6615 estimate D2E/DX2 ! ! D40 D(8,4,5,7) 60.2593 estimate D2E/DX2 ! ! D41 D(17,4,5,1) 175.9906 estimate D2E/DX2 ! ! D42 D(17,4,5,6) 58.7621 estimate D2E/DX2 ! ! D43 D(17,4,5,7) -66.3171 estimate D2E/DX2 ! ! D44 D(3,4,8,9) -66.1429 estimate D2E/DX2 ! ! D45 D(3,4,8,12) 46.9727 estimate D2E/DX2 ! ! D46 D(3,4,8,16) 173.2042 estimate D2E/DX2 ! ! D47 D(5,4,8,9) 36.3589 estimate D2E/DX2 ! ! D48 D(5,4,8,12) 149.4745 estimate D2E/DX2 ! ! D49 D(5,4,8,16) -84.294 estimate D2E/DX2 ! ! D50 D(17,4,8,9) 161.8272 estimate D2E/DX2 ! ! D51 D(17,4,8,12) -85.0573 estimate D2E/DX2 ! ! D52 D(17,4,8,16) 41.1742 estimate D2E/DX2 ! ! D53 D(4,8,9,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,8,9,10) 121.3627 estimate D2E/DX2 ! ! D55 D(4,8,9,15) -120.5061 estimate D2E/DX2 ! ! D56 D(12,8,9,1) -121.3627 estimate D2E/DX2 ! ! D57 D(12,8,9,10) 0.0 estimate D2E/DX2 ! ! D58 D(12,8,9,15) 118.1313 estimate D2E/DX2 ! ! D59 D(16,8,9,1) 120.5061 estimate D2E/DX2 ! ! D60 D(16,8,9,10) -118.1313 estimate D2E/DX2 ! ! D61 D(16,8,9,15) 0.0 estimate D2E/DX2 ! ! D62 D(4,8,12,11) -120.6603 estimate D2E/DX2 ! ! D63 D(4,8,12,13) 58.3105 estimate D2E/DX2 ! ! D64 D(9,8,12,11) -7.9021 estimate D2E/DX2 ! ! D65 D(9,8,12,13) 171.0686 estimate D2E/DX2 ! ! D66 D(16,8,12,11) 111.95 estimate D2E/DX2 ! ! D67 D(16,8,12,13) -69.0792 estimate D2E/DX2 ! ! D68 D(1,9,10,11) 120.6603 estimate D2E/DX2 ! ! D69 D(1,9,10,14) -58.3105 estimate D2E/DX2 ! ! D70 D(8,9,10,11) 7.9021 estimate D2E/DX2 ! ! D71 D(8,9,10,14) -171.0686 estimate D2E/DX2 ! ! D72 D(15,9,10,11) -111.95 estimate D2E/DX2 ! ! D73 D(15,9,10,14) 69.0792 estimate D2E/DX2 ! ! D74 D(9,10,11,12) -13.9452 estimate D2E/DX2 ! ! D75 D(14,10,11,12) 165.0367 estimate D2E/DX2 ! ! D76 D(10,11,12,8) 13.9452 estimate D2E/DX2 ! ! D77 D(10,11,12,13) -165.0367 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 1.511197 3 6 0 1.273944 0.000000 1.918087 4 6 0 2.149918 0.000000 0.686671 5 6 0 1.258174 -0.870699 -0.230297 6 1 0 1.141205 -1.919703 0.135924 7 1 0 1.597731 -0.891593 -1.293429 8 6 0 1.992943 1.371456 0.000666 9 6 0 0.525560 1.371456 -0.468007 10 6 0 -0.078449 2.574617 0.217172 11 8 0 0.921661 3.279028 0.823300 12 6 0 2.087958 2.574617 0.909110 13 8 0 3.029134 2.863835 1.615064 14 8 0 -1.254587 2.863835 0.246870 15 1 0 0.440280 1.491846 -1.574857 16 1 0 2.704025 1.491846 -0.851831 17 1 0 3.190098 -0.374807 0.836776 18 1 0 1.640320 0.034522 2.957288 19 1 0 -0.900925 0.034522 2.145630 20 1 0 -0.934612 -0.374807 -0.480631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511197 0.000000 3 C 2.302605 1.337345 0.000000 4 C 2.256915 2.302605 1.511197 0.000000 5 C 1.547305 2.318171 2.318171 1.547305 0.000000 6 H 2.237428 2.622782 2.622782 2.237428 1.117233 7 H 2.240679 3.348673 3.348673 2.240679 1.116238 8 C 2.419238 2.852090 2.464621 1.541472 2.370757 9 C 1.541472 2.464621 2.852090 2.419238 2.370757 10 C 2.584950 2.882587 3.369084 3.437252 3.722498 11 O 3.504184 3.474865 3.474865 3.504184 4.294594 12 C 3.437252 3.369084 2.882586 2.584950 3.722498 13 O 4.470530 4.169891 3.372546 3.136318 4.526412 14 O 3.136318 3.372546 4.169891 4.470530 4.526412 15 H 2.213510 3.455890 3.888606 3.203587 2.838734 16 H 3.203587 3.888606 3.455890 2.213510 2.838734 17 H 3.319247 3.282080 2.231896 1.115790 2.262053 18 H 3.381922 2.187012 1.102435 2.327356 3.335590 19 H 2.327356 1.102435 2.187012 3.381922 3.335590 20 H 1.115790 2.231896 3.282080 3.319247 2.262053 6 7 8 9 10 6 H 0.000000 7 H 1.818922 0.000000 8 C 3.402276 2.636715 0.000000 9 C 3.402276 2.636715 1.540411 0.000000 10 C 4.657582 4.135953 2.405231 1.510594 0.000000 11 O 5.248570 4.725642 2.337349 2.337349 1.365213 12 C 4.657582 4.135953 1.510594 2.405231 2.274225 13 O 5.351110 4.960996 2.430467 3.582494 3.419769 14 O 5.351110 4.960996 3.582494 2.430467 1.211540 15 H 3.880301 2.664522 2.215293 1.116638 2.157044 16 H 3.880301 2.664522 1.116638 2.215293 3.171328 17 H 2.660049 2.709331 2.276334 3.442624 4.445943 18 H 3.468171 4.350644 3.263948 3.842231 4.112722 19 H 3.468171 4.350644 3.842231 3.263948 3.293554 20 H 2.660049 2.709331 3.442624 2.276334 3.149452 11 12 13 14 15 11 O 0.000000 12 C 1.365213 0.000000 13 O 2.289261 1.211540 0.000000 14 O 2.289261 3.419769 4.496912 0.000000 15 H 3.029340 3.171328 4.331294 2.841411 0.000000 16 H 3.029340 2.157044 2.841411 4.331294 2.376406 17 H 4.300755 3.149452 3.334734 5.531006 4.106320 18 H 3.949328 3.293554 3.425695 4.871537 4.909606 19 H 3.949328 4.112722 4.871537 3.425695 4.214813 20 H 4.300755 4.445943 5.531006 3.334734 2.563602 16 17 18 19 20 16 H 0.000000 17 H 2.563602 0.000000 18 H 4.214813 2.658183 0.000000 19 H 4.909606 4.314756 2.667717 0.000000 20 H 4.106320 4.329988 4.314756 2.658183 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 0.156603 1.337509 1.128457 2 6 0 -1.278810 1.228398 0.668673 3 6 0 -1.278810 1.228398 -0.668673 4 6 0 0.156603 1.337509 -1.128457 5 6 0 0.691056 2.251346 0.000000 6 1 0 0.228206 3.268193 0.000000 7 1 0 1.802304 2.356770 0.000000 8 6 0 0.864532 0.015908 -0.770206 9 6 0 0.864532 0.015908 0.770206 10 6 0 0.121665 -1.247191 1.137112 11 8 0 -0.097266 -1.970276 0.000000 12 6 0 0.121665 -1.247191 -1.137112 13 8 0 -0.241435 -1.564845 -2.248456 14 8 0 -0.241435 -1.564845 2.248456 15 1 0 1.899128 -0.026185 1.188203 16 1 0 1.899128 -0.026185 -1.188203 17 1 0 0.301183 1.724388 -2.164994 18 1 0 -2.152130 1.127392 -1.333859 19 1 0 -2.152130 1.127392 1.333859 20 1 0 0.301183 1.724388 2.164994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4434135 1.1811753 0.8338610 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 724.4033723512 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= 5.78D-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) = -573.414938292 A.U. after 14 cycles NFock= 14 Conv=0.87D-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 -- -19.23128 -19.16167 -19.16167 -10.34068 -10.34066 Alpha occ. eigenvalues -- -10.22787 -10.22767 -10.22151 -10.22150 -10.21008 Alpha occ. eigenvalues -- -10.20286 -10.20200 -1.15463 -1.06666 -1.03696 Alpha occ. eigenvalues -- -0.92000 -0.79881 -0.75846 -0.72748 -0.69695 Alpha occ. eigenvalues -- -0.62738 -0.59924 -0.57049 -0.54353 -0.54310 Alpha occ. eigenvalues -- -0.51290 -0.48367 -0.46785 -0.45722 -0.43843 Alpha occ. eigenvalues -- -0.42719 -0.42322 -0.42089 -0.38551 -0.38534 Alpha occ. eigenvalues -- -0.37023 -0.35832 -0.35383 -0.33672 -0.33312 Alpha occ. eigenvalues -- -0.29676 -0.28076 -0.26373 Alpha virt. eigenvalues -- -0.03440 -0.00941 -0.00459 0.06614 0.11057 Alpha virt. eigenvalues -- 0.11241 0.12755 0.13615 0.14311 0.15194 Alpha virt. eigenvalues -- 0.15395 0.16432 0.16735 0.17243 0.20924 Alpha virt. eigenvalues -- 0.22002 0.22139 0.25436 0.26906 0.30200 Alpha virt. eigenvalues -- 0.31762 0.34283 0.35871 0.37340 0.41702 Alpha virt. eigenvalues -- 0.43956 0.48981 0.50148 0.54617 0.54817 Alpha virt. eigenvalues -- 0.56951 0.57702 0.57959 0.59775 0.60175 Alpha virt. eigenvalues -- 0.60713 0.61255 0.62470 0.64263 0.65036 Alpha virt. eigenvalues -- 0.67254 0.68368 0.70220 0.70350 0.75525 Alpha virt. eigenvalues -- 0.77327 0.78404 0.79877 0.80066 0.81204 Alpha virt. eigenvalues -- 0.81825 0.82581 0.84190 0.85837 0.86091 Alpha virt. eigenvalues -- 0.89506 0.90849 0.91839 0.92499 0.92562 Alpha virt. eigenvalues -- 0.96660 0.97850 0.99052 1.02729 1.03664 Alpha virt. eigenvalues -- 1.05526 1.08549 1.12970 1.17164 1.18093 Alpha virt. eigenvalues -- 1.20435 1.25754 1.34051 1.34899 1.39377 Alpha virt. eigenvalues -- 1.39645 1.41322 1.44853 1.46651 1.51728 Alpha virt. eigenvalues -- 1.58811 1.59247 1.61625 1.61655 1.66580 Alpha virt. eigenvalues -- 1.69451 1.69697 1.73725 1.74581 1.75066 Alpha virt. eigenvalues -- 1.75791 1.78367 1.79754 1.80910 1.83505 Alpha virt. eigenvalues -- 1.84119 1.85252 1.86554 1.89877 1.89909 Alpha virt. eigenvalues -- 1.93209 1.98625 2.00459 2.03207 2.04043 Alpha virt. eigenvalues -- 2.04973 2.08253 2.13398 2.13734 2.16390 Alpha virt. eigenvalues -- 2.17319 2.21834 2.22023 2.27114 2.30626 Alpha virt. eigenvalues -- 2.30819 2.37977 2.41403 2.41984 2.44033 Alpha virt. eigenvalues -- 2.46426 2.47359 2.50700 2.54767 2.58777 Alpha virt. eigenvalues -- 2.61101 2.63908 2.65718 2.70071 2.70200 Alpha virt. eigenvalues -- 2.73602 2.74398 2.78456 2.85011 2.85443 Alpha virt. eigenvalues -- 2.86587 2.91494 2.96197 2.97851 3.13935 Alpha virt. eigenvalues -- 3.21357 4.00809 4.06976 4.17423 4.25111 Alpha virt. eigenvalues -- 4.39024 4.42353 4.45039 4.49564 4.54867 Alpha virt. eigenvalues -- 4.67993 4.74308 4.89747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987873 0.384818 -0.071446 -0.032618 0.357020 -0.028953 2 C 0.384818 4.979959 0.660141 -0.071446 -0.073171 -0.000233 3 C -0.071446 0.660141 4.979959 0.384818 -0.073171 -0.000233 4 C -0.032618 -0.071446 0.384818 4.987873 0.357020 -0.028953 5 C 0.357020 -0.073171 -0.073171 0.357020 5.175646 0.365227 6 H -0.028953 -0.000233 -0.000233 -0.028953 0.365227 0.558216 7 H -0.039380 0.007046 0.007046 -0.039380 0.355173 -0.029958 8 C -0.068916 -0.035241 -0.031807 0.336808 -0.073257 0.005709 9 C 0.336808 -0.031807 -0.035241 -0.068916 -0.073257 0.005709 10 C -0.029824 0.001753 0.002591 0.001364 0.004932 -0.000086 11 O 0.001038 -0.000918 -0.000918 0.001038 -0.000172 0.000004 12 C 0.001364 0.002591 0.001753 -0.029824 0.004932 -0.000086 13 O -0.000041 -0.000092 -0.000648 0.002820 0.000078 0.000000 14 O 0.002820 -0.000648 -0.000092 -0.000041 0.000078 0.000000 15 H -0.020716 0.003967 0.000994 0.002497 -0.002579 -0.000060 16 H 0.002497 0.000994 0.003967 -0.020716 -0.002579 -0.000060 17 H 0.004945 0.006679 -0.035664 0.370859 -0.032972 -0.001185 18 H 0.006173 -0.042697 0.367698 -0.041506 0.004712 0.000045 19 H -0.041506 0.367698 -0.042697 0.006173 0.004712 0.000045 20 H 0.370859 -0.035664 0.006679 0.004945 -0.032972 -0.001185 7 8 9 10 11 12 1 C -0.039380 -0.068916 0.336808 -0.029824 0.001038 0.001364 2 C 0.007046 -0.035241 -0.031807 0.001753 -0.000918 0.002591 3 C 0.007046 -0.031807 -0.035241 0.002591 -0.000918 0.001753 4 C -0.039380 0.336808 -0.068916 0.001364 0.001038 -0.029824 5 C 0.355173 -0.073257 -0.073257 0.004932 -0.000172 0.004932 6 H -0.029958 0.005709 0.005709 -0.000086 0.000004 -0.000086 7 H 0.610143 0.000339 0.000339 0.000147 0.000004 0.000147 8 C 0.000339 5.476770 0.252648 -0.045053 -0.100437 0.301270 9 C 0.000339 0.252648 5.476770 0.301270 -0.100437 -0.045053 10 C 0.000147 -0.045053 0.301270 4.346691 0.221693 -0.019549 11 O 0.000004 -0.100437 -0.100437 0.221693 8.294194 0.221693 12 C 0.000147 0.301270 -0.045053 -0.019549 0.221693 4.346691 13 O 0.000000 -0.082528 0.003522 -0.000267 -0.056415 0.595215 14 O 0.000000 0.003522 -0.082528 0.595215 -0.056415 -0.000267 15 H 0.000892 -0.025896 0.346362 -0.023352 0.001276 0.003282 16 H 0.000892 0.346362 -0.025896 0.003282 0.001276 -0.023352 17 H -0.001677 -0.034440 0.006093 -0.000067 -0.000029 -0.000978 18 H -0.000112 0.001368 -0.000385 -0.000086 0.000004 0.001508 19 H -0.000112 -0.000385 0.001368 0.001508 0.000004 -0.000086 20 H -0.001677 0.006093 -0.034440 -0.000978 -0.000029 -0.000067 13 14 15 16 17 18 1 C -0.000041 0.002820 -0.020716 0.002497 0.004945 0.006173 2 C -0.000092 -0.000648 0.003967 0.000994 0.006679 -0.042697 3 C -0.000648 -0.000092 0.000994 0.003967 -0.035664 0.367698 4 C 0.002820 -0.000041 0.002497 -0.020716 0.370859 -0.041506 5 C 0.000078 0.000078 -0.002579 -0.002579 -0.032972 0.004712 6 H 0.000000 0.000000 -0.000060 -0.000060 -0.001185 0.000045 7 H 0.000000 0.000000 0.000892 0.000892 -0.001677 -0.000112 8 C -0.082528 0.003522 -0.025896 0.346362 -0.034440 0.001368 9 C 0.003522 -0.082528 0.346362 -0.025896 0.006093 -0.000385 10 C -0.000267 0.595215 -0.023352 0.003282 -0.000067 -0.000086 11 O -0.056415 -0.056415 0.001276 0.001276 -0.000029 0.000004 12 C 0.595215 -0.000267 0.003282 -0.023352 -0.000978 0.001508 13 O 7.978414 -0.000017 -0.000055 -0.000941 0.000942 -0.000106 14 O -0.000017 7.978414 -0.000941 -0.000055 0.000001 0.000000 15 H -0.000055 -0.000941 0.539721 -0.005803 -0.000097 0.000017 16 H -0.000941 -0.000055 -0.005803 0.539721 -0.002982 -0.000129 17 H 0.000942 0.000001 -0.000097 -0.002982 0.577427 -0.002546 18 H -0.000106 0.000000 0.000017 -0.000129 -0.002546 0.556305 19 H 0.000000 -0.000106 -0.000129 0.000017 -0.000112 -0.003980 20 H 0.000001 0.000942 -0.002982 -0.000097 -0.000146 -0.000112 19 20 1 C -0.041506 0.370859 2 C 0.367698 -0.035664 3 C -0.042697 0.006679 4 C 0.006173 0.004945 5 C 0.004712 -0.032972 6 H 0.000045 -0.001185 7 H -0.000112 -0.001677 8 C -0.000385 0.006093 9 C 0.001368 -0.034440 10 C 0.001508 -0.000978 11 O 0.000004 -0.000029 12 C -0.000086 -0.000067 13 O 0.000000 0.000001 14 O -0.000106 0.000942 15 H -0.000129 -0.002982 16 H 0.000017 -0.000097 17 H -0.000112 -0.000146 18 H -0.003980 -0.000112 19 H 0.556305 -0.002546 20 H -0.002546 0.577427 Mulliken charges: 1 1 C -0.122815 2 C -0.123728 3 C -0.123728 4 C -0.122815 5 C -0.265403 6 H 0.156035 7 H 0.130127 8 C -0.232930 9 C -0.232930 10 C 0.638817 11 O -0.426453 12 C 0.638817 13 O -0.439879 14 O -0.439879 15 H 0.183603 16 H 0.183603 17 H 0.145949 18 H 0.153829 19 H 0.153829 20 H 0.145949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023134 2 C 0.030101 3 C 0.030101 4 C 0.023134 5 C 0.020760 8 C -0.049327 9 C -0.049327 10 C 0.638817 11 O -0.426453 12 C 0.638817 13 O -0.439879 14 O -0.439879 Electronic spatial extent (au): = 1502.3926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0207 Y= 3.9083 Z= 0.0000 Tot= 4.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5270 YY= -72.9243 ZZ= -77.1976 XY= -2.8181 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3559 YY= -2.0413 ZZ= -6.3146 XY= -2.8181 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4168 YYY= -3.7578 ZZZ= 0.0000 XYY= 6.4641 XXY= -6.1550 XXZ= 0.0000 XZZ= 3.5420 YZZ= 19.9795 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.4204 YYYY= -923.4961 ZZZZ= -747.2637 XXXY= -1.0262 XXXZ= 0.0000 YYYX= -1.4528 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -204.5932 XXZZ= -153.0538 YYZZ= -290.7850 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.6928 N-N= 7.244033723512D+02 E-N=-2.785231367209D+03 KE= 5.682694482266D+02 Symmetry A' KE= 3.398479427655D+02 Symmetry A" KE= 2.284215054611D+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 -0.018704439 -0.022890128 -0.006806062 2 6 -0.014785623 0.000409583 0.015984123 3 6 0.002782949 0.000409583 0.021595417 4 6 0.019186700 -0.022890128 0.005296135 5 6 0.005002928 -0.011751898 -0.015663820 6 1 0.001357853 0.014354429 -0.004251344 7 1 -0.003161148 0.000131812 0.009897334 8 6 0.009575130 0.005165492 -0.018595488 9 6 0.002976574 0.005165492 -0.020703026 10 6 -0.031484161 -0.015180536 -0.015892948 11 8 -0.006799794 0.028927009 0.021289683 12 6 0.034867669 -0.015180536 0.005299419 13 8 -0.022531225 0.006111992 -0.010626940 14 8 0.024519794 0.006111992 0.004400866 15 1 -0.001822240 -0.000923942 0.012970455 16 1 -0.006033524 -0.000923942 0.011625397 17 1 -0.012256959 0.010121579 -0.002480926 18 1 -0.003419249 0.001355284 -0.011242437 19 1 0.009302956 0.001355284 -0.007179043 20 1 0.011425807 0.010121579 0.005083204 ------------------------------------------------------------------- Cartesian Forces: Max 0.034867669 RMS 0.013664192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022238463 RMS 0.005677631 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 --- 0.00480 0.00952 0.01007 0.01205 0.01578 Eigenvalues --- 0.01614 0.01649 0.01900 0.02841 0.02921 Eigenvalues --- 0.04025 0.04077 0.04280 0.04691 0.05055 Eigenvalues --- 0.05352 0.05370 0.05575 0.05828 0.06789 Eigenvalues --- 0.06989 0.07293 0.07483 0.09345 0.11376 Eigenvalues --- 0.12918 0.15940 0.15985 0.16192 0.19841 Eigenvalues --- 0.23505 0.23856 0.24139 0.24995 0.24995 Eigenvalues --- 0.25828 0.27861 0.28304 0.29770 0.30729 Eigenvalues --- 0.31139 0.31846 0.31907 0.31907 0.31948 Eigenvalues --- 0.31995 0.31995 0.33414 0.33414 0.46740 Eigenvalues --- 0.50109 0.50956 0.99232 0.99232 RFO step: Lambda=-1.44045305D-02 EMin= 4.80282565D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351566 RMS(Int)= 0.00069796 Iteration 2 RMS(Cart)= 0.00068320 RMS(Int)= 0.00027641 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00027641 ClnCor: largest displacement from symmetrization is 2.21D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85575 0.01032 0.00000 0.03128 0.03126 2.88701 R2 2.92398 0.00473 0.00000 0.01521 0.01532 2.93931 R3 2.91296 0.01076 0.00000 0.03662 0.03659 2.94955 R4 2.10854 -0.01516 0.00000 -0.04534 -0.04534 2.06319 R5 2.52722 0.00496 0.00000 0.00781 0.00777 2.53498 R6 2.08330 -0.01169 0.00000 -0.03354 -0.03354 2.04976 R7 2.85575 0.01032 0.00000 0.03128 0.03126 2.88701 R8 2.08330 -0.01169 0.00000 -0.03354 -0.03354 2.04976 R9 2.92398 0.00473 0.00000 0.01521 0.01532 2.93931 R10 2.91296 0.01076 0.00000 0.03662 0.03659 2.94955 R11 2.10854 -0.01516 0.00000 -0.04534 -0.04534 2.06319 R12 2.11126 -0.01501 0.00000 -0.04509 -0.04509 2.06617 R13 2.10938 -0.01040 0.00000 -0.03114 -0.03114 2.07824 R14 2.91096 0.00640 0.00000 0.01940 0.01912 2.93007 R15 2.85461 0.00676 0.00000 0.01970 0.01966 2.87427 R16 2.11014 -0.01282 0.00000 -0.03843 -0.03843 2.07171 R17 2.85461 0.00676 0.00000 0.01970 0.01966 2.87427 R18 2.11014 -0.01282 0.00000 -0.03843 -0.03843 2.07171 R19 2.57988 0.01410 0.00000 0.02846 0.02860 2.60848 R20 2.28948 -0.02224 0.00000 -0.02209 -0.02209 2.26739 R21 2.57988 0.01410 0.00000 0.02846 0.02860 2.60848 R22 2.28948 -0.02224 0.00000 -0.02209 -0.02209 2.26739 A1 1.72019 0.00162 0.00000 0.02485 0.02459 1.74478 A2 1.87928 0.00020 0.00000 -0.00535 -0.00517 1.87411 A3 2.01612 0.00036 0.00000 0.00932 0.00815 2.02428 A4 1.74998 -0.00164 0.00000 -0.01972 -0.01991 1.73007 A5 2.01304 0.00218 0.00000 0.02906 0.02848 2.04152 A6 2.04167 -0.00232 0.00000 -0.03278 -0.03235 2.00932 A7 1.87995 -0.00039 0.00000 -0.00075 -0.00081 1.87914 A8 2.18399 -0.00037 0.00000 -0.00325 -0.00343 2.18056 A9 2.21853 0.00073 0.00000 0.00288 0.00269 2.22122 A10 1.87995 -0.00039 0.00000 -0.00075 -0.00081 1.87914 A11 2.21853 0.00073 0.00000 0.00288 0.00269 2.22122 A12 2.18399 -0.00037 0.00000 -0.00325 -0.00343 2.18056 A13 1.72019 0.00162 0.00000 0.02485 0.02459 1.74478 A14 1.87928 0.00020 0.00000 -0.00535 -0.00517 1.87411 A15 2.01612 0.00036 0.00000 0.00932 0.00815 2.02428 A16 1.74998 -0.00164 0.00000 -0.01972 -0.01991 1.73007 A17 2.01304 0.00218 0.00000 0.02906 0.02848 2.04152 A18 2.04167 -0.00232 0.00000 -0.03278 -0.03235 2.00932 A19 1.63461 0.00110 0.00000 0.00028 -0.00001 1.63460 A20 1.97625 -0.00135 0.00000 -0.00857 -0.00843 1.96782 A21 1.98193 0.00058 0.00000 0.00684 0.00681 1.98873 A22 1.97625 -0.00135 0.00000 -0.00857 -0.00843 1.96782 A23 1.98193 0.00058 0.00000 0.00684 0.00681 1.98873 A24 1.90336 0.00042 0.00000 0.00257 0.00256 1.90592 A25 1.80535 -0.00040 0.00000 -0.00241 -0.00240 1.80295 A26 2.02038 0.00070 0.00000 0.00537 0.00561 2.02600 A27 1.95070 -0.00031 0.00000 -0.00209 -0.00207 1.94863 A28 1.81614 0.00008 0.00000 -0.00280 -0.00296 1.81318 A29 1.95448 0.00116 0.00000 0.01605 0.01593 1.97041 A30 1.91049 -0.00105 0.00000 -0.01212 -0.01213 1.89836 A31 1.80535 -0.00040 0.00000 -0.00241 -0.00240 1.80295 A32 2.02038 0.00070 0.00000 0.00537 0.00561 2.02600 A33 1.95070 -0.00031 0.00000 -0.00209 -0.00207 1.94863 A34 1.81614 0.00008 0.00000 -0.00280 -0.00296 1.81318 A35 1.95448 0.00116 0.00000 0.01605 0.01593 1.97041 A36 1.91049 -0.00105 0.00000 -0.01212 -0.01213 1.89836 A37 1.89592 0.00480 0.00000 0.02177 0.02143 1.91735 A38 2.20114 0.01197 0.00000 0.04354 0.04371 2.24484 A39 2.18598 -0.01677 0.00000 -0.06522 -0.06507 2.12091 A40 1.96872 -0.00937 0.00000 -0.02378 -0.02435 1.94438 A41 1.89592 0.00480 0.00000 0.02177 0.02143 1.91735 A42 2.20114 0.01197 0.00000 0.04354 0.04371 2.24484 A43 2.18598 -0.01677 0.00000 -0.06522 -0.06507 2.12091 D1 0.60536 -0.00168 0.00000 -0.01898 -0.01927 0.58609 D2 -2.57453 -0.00240 0.00000 -0.04881 -0.04900 -2.62354 D3 -1.20484 -0.00056 0.00000 -0.00560 -0.00551 -1.21036 D4 1.89845 -0.00128 0.00000 -0.03542 -0.03525 1.86320 D5 2.76020 0.00223 0.00000 0.03760 0.03758 2.79778 D6 -0.41969 0.00151 0.00000 0.00777 0.00785 -0.41185 D7 -0.91456 0.00223 0.00000 0.03511 0.03527 -0.87929 D8 1.13146 0.00088 0.00000 0.02309 0.02338 1.15484 D9 -2.96868 0.00081 0.00000 0.02516 0.02547 -2.94321 D10 1.00240 0.00247 0.00000 0.03124 0.03112 1.03352 D11 3.04842 0.00111 0.00000 0.01922 0.01923 3.06765 D12 -1.05172 0.00105 0.00000 0.02128 0.02132 -1.03040 D13 -3.07162 -0.00037 0.00000 -0.00718 -0.00771 -3.07932 D14 -1.02559 -0.00172 0.00000 -0.01920 -0.01960 -1.04520 D15 1.15745 -0.00178 0.00000 -0.01713 -0.01751 1.13994 D16 1.15441 0.00055 0.00000 0.00409 0.00405 1.15846 D17 -0.81983 0.00038 0.00000 0.00647 0.00652 -0.81331 D18 -3.02298 0.00152 0.00000 0.02071 0.02055 -3.00244 D19 -0.63458 -0.00066 0.00000 -0.01415 -0.01392 -0.64851 D20 -2.60882 -0.00082 0.00000 -0.01177 -0.01146 -2.62028 D21 1.47121 0.00032 0.00000 0.00247 0.00257 1.47378 D22 -2.82442 -0.00081 0.00000 -0.01687 -0.01691 -2.84133 D23 1.48453 -0.00098 0.00000 -0.01449 -0.01445 1.47008 D24 -0.71863 0.00016 0.00000 -0.00025 -0.00042 -0.71904 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.10231 -0.00077 0.00000 -0.03077 -0.03081 3.07150 D27 -3.10231 0.00077 0.00000 0.03077 0.03081 -3.07150 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.60536 0.00168 0.00000 0.01898 0.01927 -0.58609 D30 1.20484 0.00056 0.00000 0.00560 0.00551 1.21036 D31 -2.76020 -0.00223 0.00000 -0.03760 -0.03758 -2.79778 D32 2.57453 0.00240 0.00000 0.04881 0.04900 2.62354 D33 -1.89845 0.00128 0.00000 0.03542 0.03525 -1.86320 D34 0.41969 -0.00151 0.00000 -0.00777 -0.00785 0.41185 D35 0.91456 -0.00223 0.00000 -0.03511 -0.03527 0.87929 D36 -1.13146 -0.00088 0.00000 -0.02309 -0.02338 -1.15484 D37 2.96868 -0.00081 0.00000 -0.02516 -0.02547 2.94321 D38 -1.00240 -0.00247 0.00000 -0.03124 -0.03112 -1.03352 D39 -3.04842 -0.00111 0.00000 -0.01922 -0.01923 -3.06765 D40 1.05172 -0.00105 0.00000 -0.02128 -0.02132 1.03040 D41 3.07162 0.00037 0.00000 0.00718 0.00771 3.07932 D42 1.02559 0.00172 0.00000 0.01920 0.01960 1.04520 D43 -1.15745 0.00178 0.00000 0.01713 0.01751 -1.13994 D44 -1.15441 -0.00055 0.00000 -0.00409 -0.00405 -1.15846 D45 0.81983 -0.00038 0.00000 -0.00647 -0.00652 0.81331 D46 3.02298 -0.00152 0.00000 -0.02071 -0.02055 3.00244 D47 0.63458 0.00066 0.00000 0.01415 0.01392 0.64851 D48 2.60882 0.00082 0.00000 0.01177 0.01146 2.62028 D49 -1.47121 -0.00032 0.00000 -0.00247 -0.00257 -1.47378 D50 2.82442 0.00081 0.00000 0.01687 0.01691 2.84133 D51 -1.48453 0.00098 0.00000 0.01449 0.01445 -1.47008 D52 0.71863 -0.00016 0.00000 0.00025 0.00042 0.71904 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11818 0.00064 0.00000 0.00373 0.00394 2.12212 D55 -2.10323 0.00002 0.00000 -0.00431 -0.00431 -2.10754 D56 -2.11818 -0.00064 0.00000 -0.00373 -0.00394 -2.12212 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06178 -0.00062 0.00000 -0.00804 -0.00826 2.05352 D59 2.10323 -0.00002 0.00000 0.00431 0.00431 2.10754 D60 -2.06178 0.00062 0.00000 0.00804 0.00826 -2.05352 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.10592 0.00035 0.00000 0.03066 0.03114 -2.07478 D63 1.01771 0.00041 0.00000 0.03501 0.03533 1.05304 D64 -0.13792 0.00024 0.00000 0.02854 0.02903 -0.10889 D65 2.98571 0.00030 0.00000 0.03289 0.03321 3.01893 D66 1.95390 0.00112 0.00000 0.03980 0.04006 1.99396 D67 -1.20566 0.00118 0.00000 0.04415 0.04425 -1.16141 D68 2.10592 -0.00035 0.00000 -0.03066 -0.03114 2.07478 D69 -1.01771 -0.00041 0.00000 -0.03501 -0.03533 -1.05304 D70 0.13792 -0.00024 0.00000 -0.02854 -0.02903 0.10889 D71 -2.98571 -0.00030 0.00000 -0.03289 -0.03321 -3.01893 D72 -1.95390 -0.00112 0.00000 -0.03980 -0.04006 -1.99396 D73 1.20566 -0.00118 0.00000 -0.04415 -0.04425 1.16141 D74 -0.24339 0.00218 0.00000 0.05532 0.05505 -0.18834 D75 2.88043 0.00261 0.00000 0.06101 0.06020 2.94063 D76 0.24339 -0.00218 0.00000 -0.05532 -0.05505 0.18834 D77 -2.88043 -0.00261 0.00000 -0.06101 -0.06020 -2.94063 Item Value Threshold Converged? Maximum Force 0.022238 0.000450 NO RMS Force 0.005678 0.000300 NO Maximum Displacement 0.113484 0.001800 NO RMS Displacement 0.023556 0.001200 NO Predicted change in Energy=-7.912171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007424 -0.032547 0.003830 2 6 0 -0.008642 -0.017876 1.531500 3 6 0 1.269217 -0.017876 1.939641 4 6 0 2.153748 -0.032547 0.694095 5 6 0 1.266452 -0.886320 -0.256216 6 1 0 1.158511 -1.920534 0.081740 7 1 0 1.601052 -0.881186 -1.303827 8 6 0 1.999596 1.355166 -0.003540 9 6 0 0.522576 1.355166 -0.475291 10 6 0 -0.079108 2.573216 0.208643 11 8 0 0.911036 3.283969 0.856567 12 6 0 2.093439 2.573216 0.902541 13 8 0 3.009642 2.923889 1.593367 14 8 0 -1.226128 2.923889 0.240488 15 1 0 0.421402 1.474041 -1.560423 16 1 0 2.711042 1.474041 -0.829127 17 1 0 3.183044 -0.365119 0.842294 18 1 0 1.633086 0.051251 2.959136 19 1 0 -0.896101 0.051251 2.151329 20 1 0 -0.932062 -0.365119 -0.472046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527741 0.000000 3 C 2.318921 1.341456 0.000000 4 C 2.268729 2.318921 1.527741 0.000000 5 C 1.555414 2.361354 2.361354 1.555414 0.000000 6 H 2.220354 2.661608 2.661608 2.220354 1.093373 7 H 2.239945 3.372759 3.372759 2.239945 1.099760 8 C 2.440069 2.876563 2.488906 1.560835 2.371836 9 C 1.560835 2.488906 2.876563 2.440069 2.371836 10 C 2.614783 2.910099 3.395305 3.465733 3.740991 11 O 3.545421 3.493355 3.493355 3.545421 4.330811 12 C 3.465733 3.395305 2.910099 2.614783 3.740991 13 O 4.513295 4.215193 3.435545 3.206518 4.580105 14 O 3.206518 3.435545 4.215193 4.513295 4.580105 15 H 2.213727 3.459877 3.898084 3.217714 2.826017 16 H 3.217714 3.898084 3.459877 2.213727 2.826017 17 H 3.315526 3.283663 2.233266 1.091795 2.269735 18 H 3.381143 2.176739 1.084688 2.325622 3.369265 19 H 2.325622 1.084688 2.176739 3.381143 3.369265 20 H 1.091795 2.233266 3.283663 3.315526 2.269735 6 7 8 9 10 6 H 0.000000 7 H 1.787703 0.000000 8 C 3.383033 2.617414 0.000000 9 C 3.383033 2.617414 1.550528 0.000000 10 C 4.662788 4.128365 2.418610 1.520998 0.000000 11 O 5.267680 4.742567 2.375927 2.375927 1.380348 12 C 4.662788 4.128365 1.520998 2.418610 2.280669 13 O 5.401864 4.985625 2.455850 3.595238 3.403059 14 O 5.401864 4.985625 3.595238 2.455850 1.199851 15 H 3.842287 2.646604 2.220070 1.096302 2.142030 16 H 3.842287 2.646604 1.096302 2.220070 3.173340 17 H 2.663924 2.715668 2.252857 3.431253 4.435871 18 H 3.520308 4.363865 3.257602 3.837801 4.105743 19 H 3.520308 4.363865 3.837801 3.257602 3.286611 20 H 2.663924 2.715668 3.431253 2.252857 3.134435 11 12 13 14 15 11 O 0.000000 12 C 1.380348 0.000000 13 O 2.253149 1.199851 0.000000 14 O 2.253149 3.403059 4.446576 0.000000 15 H 3.058991 3.173340 4.329832 2.838961 0.000000 16 H 3.058991 2.142030 2.838961 4.329832 2.403590 17 H 4.298612 3.134435 3.378128 5.533583 4.096611 18 H 3.923343 3.286611 3.465873 4.880389 4.890698 19 H 3.923343 4.105743 4.880389 3.465873 4.187750 20 H 4.298612 4.435871 5.533583 3.378128 2.529613 16 17 18 19 20 16 H 0.000000 17 H 2.529613 0.000000 18 H 4.187750 2.656455 0.000000 19 H 4.890698 4.304225 2.655059 0.000000 20 H 4.096611 4.319906 4.304225 2.656455 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 0.144652 1.371322 1.134364 2 6 0 -1.305297 1.242166 0.670728 3 6 0 -1.305297 1.242166 -0.670728 4 6 0 0.144652 1.371322 -1.134364 5 6 0 0.710803 2.272434 0.000000 6 1 0 0.275754 3.275528 0.000000 7 1 0 1.807546 2.353846 0.000000 8 6 0 0.869586 0.036509 -0.775264 9 6 0 0.869586 0.036509 0.775264 10 6 0 0.133438 -1.243430 1.140334 11 8 0 -0.125613 -1.976840 0.000000 12 6 0 0.133438 -1.243430 -1.140334 13 8 0 -0.217113 -1.622861 -2.223288 14 8 0 -0.217113 -1.622861 2.223288 15 1 0 1.878735 -0.003087 1.201795 16 1 0 1.878735 -0.003087 -1.201795 17 1 0 0.289944 1.716395 -2.159953 18 1 0 -2.157645 1.105551 -1.327530 19 1 0 -2.157645 1.105551 1.327530 20 1 0 0.289944 1.716395 2.159953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4476588 1.1489252 0.8239202 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 721.0125494272 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= 6.18D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002290 Ang= -0.26 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) = -573.423080151 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.001117814 -0.006828785 0.001904134 2 6 0.001543662 -0.000944355 -0.000457956 3 6 -0.000992414 -0.000944355 -0.001267963 4 6 -0.000192878 -0.006828785 0.002199553 5 6 -0.000102598 0.001393416 0.000321228 6 1 -0.000207173 -0.000017748 0.000648644 7 1 -0.000522130 0.000988726 0.001634752 8 6 -0.002322509 0.005663044 -0.003265143 9 6 0.003785182 0.005663044 -0.001314384 10 6 -0.011218367 -0.004097697 -0.005003896 11 8 -0.001802117 0.003909330 0.005642305 12 6 0.012041953 -0.004097697 0.002425307 13 8 -0.001662896 0.000601854 -0.002841919 14 8 0.003002365 0.000601854 -0.001351864 15 1 -0.001371996 -0.000674706 0.001063487 16 1 0.000501531 -0.000674706 0.001661880 17 1 0.000042361 0.002273968 -0.000500290 18 1 0.000564095 0.000869814 -0.000407013 19 1 -0.000223732 0.000869814 -0.000658640 20 1 0.000255477 0.002273968 -0.000432222 ------------------------------------------------------------------- Cartesian Forces: Max 0.012041953 RMS 0.003268736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007013818 RMS 0.001264077 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= -8.14D-03 DEPred=-7.91D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3243D-01 Trust test= 1.03D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00900 0.00965 0.01215 0.01489 Eigenvalues --- 0.01630 0.01632 0.01905 0.02906 0.02982 Eigenvalues --- 0.03893 0.04232 0.04299 0.04726 0.04752 Eigenvalues --- 0.05348 0.05356 0.05568 0.05814 0.06680 Eigenvalues --- 0.07006 0.07270 0.07591 0.09370 0.11433 Eigenvalues --- 0.12972 0.15851 0.15920 0.16291 0.19954 Eigenvalues --- 0.23340 0.23605 0.24127 0.24997 0.25904 Eigenvalues --- 0.26058 0.27394 0.27902 0.29811 0.31009 Eigenvalues --- 0.31113 0.31764 0.31907 0.31919 0.31948 Eigenvalues --- 0.31995 0.32865 0.33414 0.34233 0.45328 Eigenvalues --- 0.50133 0.51041 0.98053 0.99232 RFO step: Lambda=-1.67508404D-03 EMin= 4.81473488D-03 Quartic linear search produced a step of 0.14048. Iteration 1 RMS(Cart)= 0.01747677 RMS(Int)= 0.00055650 Iteration 2 RMS(Cart)= 0.00069564 RMS(Int)= 0.00016063 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00016063 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88701 -0.00118 0.00439 -0.00671 -0.00233 2.88469 R2 2.93931 -0.00154 0.00215 -0.00625 -0.00402 2.93528 R3 2.94955 0.00372 0.00514 0.01190 0.01702 2.96657 R4 2.06319 -0.00072 -0.00637 0.00074 -0.00563 2.05757 R5 2.53498 -0.00022 0.00109 -0.00129 -0.00022 2.53476 R6 2.04976 -0.00014 -0.00471 0.00197 -0.00275 2.04702 R7 2.88701 -0.00118 0.00439 -0.00671 -0.00233 2.88469 R8 2.04976 -0.00014 -0.00471 0.00197 -0.00275 2.04702 R9 2.93931 -0.00154 0.00215 -0.00625 -0.00402 2.93528 R10 2.94955 0.00372 0.00514 0.01190 0.01702 2.96657 R11 2.06319 -0.00072 -0.00637 0.00074 -0.00563 2.05757 R12 2.06617 0.00024 -0.00633 0.00413 -0.00220 2.06397 R13 2.07824 -0.00172 -0.00437 -0.00381 -0.00819 2.07006 R14 2.93007 0.00122 0.00269 -0.00314 -0.00054 2.92954 R15 2.87427 -0.00077 0.00276 -0.00547 -0.00271 2.87156 R16 2.07171 -0.00100 -0.00540 -0.00074 -0.00614 2.06557 R17 2.87427 -0.00077 0.00276 -0.00547 -0.00271 2.87156 R18 2.07171 -0.00100 -0.00540 -0.00074 -0.00614 2.06557 R19 2.60848 0.00701 0.00402 0.01589 0.01991 2.62839 R20 2.26739 -0.00273 -0.00310 -0.00162 -0.00472 2.26267 R21 2.60848 0.00701 0.00402 0.01589 0.01991 2.62839 R22 2.26739 -0.00273 -0.00310 -0.00162 -0.00472 2.26267 A1 1.74478 -0.00058 0.00345 -0.00470 -0.00128 1.74350 A2 1.87411 -0.00022 -0.00073 -0.00410 -0.00481 1.86930 A3 2.02428 0.00073 0.00114 0.00639 0.00713 2.03141 A4 1.73007 0.00055 -0.00280 0.00535 0.00249 1.73256 A5 2.04152 0.00064 0.00400 0.01237 0.01631 2.05783 A6 2.00932 -0.00111 -0.00454 -0.01472 -0.01915 1.99017 A7 1.87914 0.00014 -0.00011 0.00075 0.00064 1.87977 A8 2.18056 -0.00078 -0.00048 -0.00571 -0.00644 2.17412 A9 2.22122 0.00062 0.00038 0.00322 0.00332 2.22454 A10 1.87914 0.00014 -0.00011 0.00075 0.00064 1.87977 A11 2.22122 0.00062 0.00038 0.00322 0.00332 2.22454 A12 2.18056 -0.00078 -0.00048 -0.00571 -0.00644 2.17412 A13 1.74478 -0.00058 0.00345 -0.00470 -0.00128 1.74350 A14 1.87411 -0.00022 -0.00073 -0.00410 -0.00481 1.86930 A15 2.02428 0.00073 0.00114 0.00639 0.00713 2.03141 A16 1.73007 0.00055 -0.00280 0.00535 0.00249 1.73256 A17 2.04152 0.00064 0.00400 0.01237 0.01631 2.05783 A18 2.00932 -0.00111 -0.00454 -0.01472 -0.01915 1.99017 A19 1.63460 0.00104 0.00000 0.00391 0.00385 1.63845 A20 1.96782 -0.00015 -0.00118 -0.00046 -0.00162 1.96620 A21 1.98873 -0.00073 0.00096 -0.00582 -0.00485 1.98388 A22 1.96782 -0.00015 -0.00118 -0.00046 -0.00162 1.96620 A23 1.98873 -0.00073 0.00096 -0.00582 -0.00485 1.98388 A24 1.90592 0.00067 0.00036 0.00743 0.00779 1.91372 A25 1.80295 -0.00054 -0.00034 -0.00062 -0.00094 1.80200 A26 2.02600 -0.00114 0.00079 -0.00753 -0.00658 2.01941 A27 1.94863 0.00029 -0.00029 -0.00674 -0.00711 1.94152 A28 1.81318 0.00198 -0.00042 0.00948 0.00884 1.82202 A29 1.97041 0.00000 0.00224 0.00849 0.01075 1.98116 A30 1.89836 -0.00047 -0.00170 -0.00111 -0.00290 1.89546 A31 1.80295 -0.00054 -0.00034 -0.00062 -0.00094 1.80200 A32 2.02600 -0.00114 0.00079 -0.00753 -0.00658 2.01941 A33 1.94863 0.00029 -0.00029 -0.00674 -0.00711 1.94152 A34 1.81318 0.00198 -0.00042 0.00948 0.00884 1.82202 A35 1.97041 0.00000 0.00224 0.00849 0.01075 1.98116 A36 1.89836 -0.00047 -0.00170 -0.00111 -0.00290 1.89546 A37 1.91735 -0.00199 0.00301 -0.01020 -0.00791 1.90944 A38 2.24484 0.00155 0.00614 0.00366 0.01004 2.25488 A39 2.12091 0.00044 -0.00914 0.00681 -0.00208 2.11883 A40 1.94438 0.00022 -0.00342 0.01420 0.00982 1.95419 A41 1.91735 -0.00199 0.00301 -0.01020 -0.00791 1.90944 A42 2.24484 0.00155 0.00614 0.00366 0.01004 2.25488 A43 2.12091 0.00044 -0.00914 0.00681 -0.00208 2.11883 D1 0.58609 -0.00032 -0.00271 0.00078 -0.00197 0.58412 D2 -2.62354 -0.00055 -0.00688 -0.02508 -0.03197 -2.65550 D3 -1.21036 -0.00065 -0.00077 -0.00225 -0.00299 -1.21334 D4 1.86320 -0.00088 -0.00495 -0.02812 -0.03298 1.83022 D5 2.79778 0.00048 0.00528 0.01657 0.02193 2.81972 D6 -0.41185 0.00025 0.00110 -0.00929 -0.00806 -0.41991 D7 -0.87929 -0.00004 0.00496 -0.00365 0.00136 -0.87793 D8 1.15484 0.00027 0.00328 -0.00233 0.00101 1.15585 D9 -2.94321 0.00046 0.00358 0.00268 0.00631 -2.93689 D10 1.03352 -0.00027 0.00437 -0.00771 -0.00335 1.03017 D11 3.06765 0.00004 0.00270 -0.00639 -0.00370 3.06395 D12 -1.03040 0.00023 0.00300 -0.00139 0.00161 -1.02879 D13 -3.07932 -0.00090 -0.00108 -0.01546 -0.01660 -3.09593 D14 -1.04520 -0.00059 -0.00275 -0.01414 -0.01695 -1.06215 D15 1.13994 -0.00041 -0.00246 -0.00913 -0.01165 1.12830 D16 1.15846 0.00017 0.00057 0.00106 0.00159 1.16006 D17 -0.81331 -0.00136 0.00092 -0.00648 -0.00540 -0.81872 D18 -3.00244 -0.00001 0.00289 0.00731 0.01015 -2.99228 D19 -0.64851 0.00064 -0.00196 0.00517 0.00324 -0.64527 D20 -2.62028 -0.00088 -0.00161 -0.00237 -0.00376 -2.62404 D21 1.47378 0.00046 0.00036 0.01142 0.01179 1.48557 D22 -2.84133 0.00007 -0.00238 -0.00586 -0.00820 -2.84953 D23 1.47008 -0.00146 -0.00203 -0.01340 -0.01520 1.45488 D24 -0.71904 -0.00011 -0.00006 0.00039 0.00036 -0.71869 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.07150 -0.00031 -0.00433 -0.02710 -0.03162 3.03989 D27 -3.07150 0.00031 0.00433 0.02710 0.03162 -3.03989 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58609 0.00032 0.00271 -0.00078 0.00197 -0.58412 D30 1.21036 0.00065 0.00077 0.00225 0.00299 1.21334 D31 -2.79778 -0.00048 -0.00528 -0.01657 -0.02193 -2.81972 D32 2.62354 0.00055 0.00688 0.02508 0.03197 2.65550 D33 -1.86320 0.00088 0.00495 0.02812 0.03298 -1.83022 D34 0.41185 -0.00025 -0.00110 0.00929 0.00806 0.41991 D35 0.87929 0.00004 -0.00496 0.00365 -0.00136 0.87793 D36 -1.15484 -0.00027 -0.00328 0.00233 -0.00101 -1.15585 D37 2.94321 -0.00046 -0.00358 -0.00268 -0.00631 2.93689 D38 -1.03352 0.00027 -0.00437 0.00771 0.00335 -1.03017 D39 -3.06765 -0.00004 -0.00270 0.00639 0.00370 -3.06395 D40 1.03040 -0.00023 -0.00300 0.00139 -0.00161 1.02879 D41 3.07932 0.00090 0.00108 0.01546 0.01660 3.09593 D42 1.04520 0.00059 0.00275 0.01414 0.01695 1.06215 D43 -1.13994 0.00041 0.00246 0.00913 0.01165 -1.12830 D44 -1.15846 -0.00017 -0.00057 -0.00106 -0.00159 -1.16006 D45 0.81331 0.00136 -0.00092 0.00648 0.00540 0.81872 D46 3.00244 0.00001 -0.00289 -0.00731 -0.01015 2.99228 D47 0.64851 -0.00064 0.00196 -0.00517 -0.00324 0.64527 D48 2.62028 0.00088 0.00161 0.00237 0.00376 2.62404 D49 -1.47378 -0.00046 -0.00036 -0.01142 -0.01179 -1.48557 D50 2.84133 -0.00007 0.00238 0.00586 0.00820 2.84953 D51 -1.47008 0.00146 0.00203 0.01340 0.01520 -1.45488 D52 0.71904 0.00011 0.00006 -0.00039 -0.00036 0.71869 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12212 -0.00065 0.00055 -0.00461 -0.00396 2.11816 D55 -2.10754 -0.00001 -0.00061 0.00406 0.00352 -2.10402 D56 -2.12212 0.00065 -0.00055 0.00461 0.00396 -2.11816 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.05352 0.00064 -0.00116 0.00867 0.00748 2.06100 D59 2.10754 0.00001 0.00061 -0.00406 -0.00352 2.10402 D60 -2.05352 -0.00064 0.00116 -0.00867 -0.00748 -2.06100 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.07478 0.00050 0.00437 0.03466 0.03915 -2.03563 D63 1.05304 0.00046 0.00496 0.05731 0.06240 1.11545 D64 -0.10889 0.00057 0.00408 0.03636 0.04046 -0.06843 D65 3.01893 0.00053 0.00467 0.05901 0.06371 3.08264 D66 1.99396 0.00141 0.00563 0.05080 0.05638 2.05034 D67 -1.16141 0.00137 0.00622 0.07345 0.07964 -1.08178 D68 2.07478 -0.00050 -0.00437 -0.03466 -0.03915 2.03563 D69 -1.05304 -0.00046 -0.00496 -0.05731 -0.06240 -1.11545 D70 0.10889 -0.00057 -0.00408 -0.03636 -0.04046 0.06843 D71 -3.01893 -0.00053 -0.00467 -0.05901 -0.06371 -3.08264 D72 -1.99396 -0.00141 -0.00563 -0.05080 -0.05638 -2.05034 D73 1.16141 -0.00137 -0.00622 -0.07345 -0.07964 1.08178 D74 -0.18834 0.00106 0.00773 0.06185 0.06966 -0.11867 D75 2.94063 0.00104 0.00846 0.08259 0.09090 3.03153 D76 0.18834 -0.00106 -0.00773 -0.06185 -0.06966 0.11867 D77 -2.94063 -0.00104 -0.00846 -0.08259 -0.09090 -3.03153 Item Value Threshold Converged? Maximum Force 0.007014 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.111926 0.001800 NO RMS Displacement 0.017361 0.001200 NO Predicted change in Energy=-1.041727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007533 -0.042686 0.002553 2 6 0 -0.007774 -0.026673 1.528979 3 6 0 1.269972 -0.026673 1.937083 4 6 0 2.154577 -0.042686 0.693117 5 6 0 1.266147 -0.893548 -0.255260 6 1 0 1.157924 -1.926211 0.083578 7 1 0 1.599412 -0.881283 -1.298690 8 6 0 1.998977 1.356209 -0.002069 9 6 0 0.522228 1.356209 -0.473734 10 6 0 -0.093898 2.563206 0.213741 11 8 0 0.892119 3.248371 0.915796 12 6 0 2.102535 2.563206 0.915268 13 8 0 3.035275 2.944115 1.562227 14 8 0 -1.228965 2.944115 0.200255 15 1 0 0.409628 1.475297 -1.554431 16 1 0 2.717162 1.475297 -0.817418 17 1 0 3.188057 -0.353191 0.838139 18 1 0 1.637563 0.070044 2.951441 19 1 0 -0.895289 0.070044 2.142464 20 1 0 -0.933739 -0.353191 -0.478338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526510 0.000000 3 C 2.318336 1.341337 0.000000 4 C 2.269714 2.318336 1.526510 0.000000 5 C 1.553285 2.357510 2.357510 1.553285 0.000000 6 H 2.216421 2.656365 2.656365 2.216421 1.092207 7 H 2.231311 3.362903 3.362903 2.231311 1.095428 8 C 2.446020 2.878111 2.490808 1.569842 2.379612 9 C 1.569842 2.490808 2.878111 2.446020 2.379612 10 C 2.615861 2.905983 3.396693 3.475069 3.744172 11 O 3.531918 3.451336 3.451336 3.531918 4.320505 12 C 3.475069 3.396693 2.905983 2.615861 3.744172 13 O 4.540071 4.252862 3.475974 3.232948 4.600079 14 O 3.232948 3.475974 4.252862 4.540071 4.600079 15 H 2.214157 3.455077 3.897021 3.224995 2.834236 16 H 3.224995 3.897021 3.455077 2.214157 2.834236 17 H 3.317592 3.285911 2.234579 1.088818 2.276235 18 H 3.378608 2.177129 1.083236 2.319491 3.368886 19 H 2.319491 1.083236 2.177129 3.378608 3.368886 20 H 1.088818 2.234579 3.285911 3.317592 2.276235 6 7 8 9 10 6 H 0.000000 7 H 1.788142 0.000000 8 C 3.389541 2.616725 0.000000 9 C 3.389541 2.616725 1.550244 0.000000 10 C 4.662495 4.125438 2.425601 1.519563 0.000000 11 O 5.247813 4.739014 2.376529 2.376529 1.390885 12 C 4.662495 4.125438 1.519563 2.425601 2.305745 13 O 5.425027 4.988007 2.458125 3.603053 3.428590 14 O 5.425027 4.988007 3.603053 2.458125 1.197352 15 H 3.848802 2.652255 2.224868 1.093053 2.136238 16 H 3.848802 2.652255 1.093053 2.224868 3.185733 17 H 2.676788 2.714537 2.245420 3.427784 4.434689 18 H 3.526999 4.355467 3.241614 3.824921 4.087641 19 H 3.526999 4.355467 3.824921 3.241614 3.252392 20 H 2.676788 2.714537 3.427784 2.245420 3.112824 11 12 13 14 15 11 O 0.000000 12 C 1.390885 0.000000 13 O 2.259107 1.197352 0.000000 14 O 2.259107 3.428590 4.476461 0.000000 15 H 3.078735 3.185733 4.331859 2.814487 0.000000 16 H 3.078735 2.136238 2.814487 4.331859 2.422375 17 H 4.271840 3.112824 3.379330 5.548802 4.097246 18 H 3.847246 3.252392 3.484795 4.903701 4.877032 19 H 3.847246 4.087641 4.903701 3.484795 4.164681 20 H 4.271840 4.434689 5.548802 3.379330 2.511171 16 17 18 19 20 16 H 0.000000 17 H 2.511171 0.000000 18 H 4.164681 2.655034 0.000000 19 H 4.877032 4.307447 2.658907 0.000000 20 H 4.097246 4.326928 4.307447 2.655034 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 0.143329 1.378439 1.134857 2 6 0 -1.304865 1.246163 0.670668 3 6 0 -1.304865 1.246163 -0.670668 4 6 0 0.143329 1.378439 -1.134857 5 6 0 0.706350 2.277218 0.000000 6 1 0 0.269186 3.278119 0.000000 7 1 0 1.799180 2.352609 0.000000 8 6 0 0.868144 0.033212 -0.775122 9 6 0 0.868144 0.033212 0.775122 10 6 0 0.125050 -1.237295 1.152872 11 8 0 -0.187736 -1.949764 0.000000 12 6 0 0.125050 -1.237295 -1.152872 13 8 0 -0.175916 -1.643581 -2.238231 14 8 0 -0.175916 -1.643581 2.238231 15 1 0 1.869685 -0.005888 1.211188 16 1 0 1.869685 -0.005888 -1.211188 17 1 0 0.294219 1.702052 -2.163464 18 1 0 -2.148819 1.081409 -1.329453 19 1 0 -2.148819 1.081409 1.329453 20 1 0 0.294219 1.702052 2.163464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4380872 1.1482055 0.8188339 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 720.1016696181 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= 6.22D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000247 Ang= -0.03 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) = -573.424337371 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 0.001473766 -0.002344391 0.002817846 2 6 0.001267772 0.000043374 -0.001168106 3 6 -0.000355959 0.000043374 -0.001686716 4 6 -0.002834296 -0.002344391 0.001441877 5 6 -0.000106780 0.002333556 0.000334321 6 1 -0.000130512 -0.000829925 0.000408625 7 1 0.000303309 0.000105145 -0.000949638 8 6 -0.003413382 0.002425437 -0.000638088 9 6 0.003151305 0.002425437 0.001458632 10 6 0.000207334 -0.000496372 -0.002462056 11 8 -0.001254293 -0.000075673 0.003927105 12 6 0.001258196 -0.000496372 -0.002126418 13 8 0.000199597 0.000067733 -0.000224727 14 8 -0.000032380 0.000067733 -0.000298818 15 1 -0.000705276 -0.000565285 -0.000955685 16 1 0.001128671 -0.000565285 -0.000369934 17 1 0.001226876 -0.000086737 -0.000116881 18 1 0.000360073 0.000189690 0.000894717 19 1 -0.000812038 0.000189690 0.000520352 20 1 -0.000931984 -0.000086737 -0.000806407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927105 RMS 0.001407311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184534 RMS 0.000508524 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 1 2 3 DE= -1.26D-03 DEPred=-1.04D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 8.4853D-01 8.5983D-01 Trust test= 1.21D+00 RLast= 2.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00844 0.00960 0.01028 0.01268 Eigenvalues --- 0.01633 0.01641 0.01920 0.02961 0.02995 Eigenvalues --- 0.03866 0.04344 0.04365 0.04506 0.04779 Eigenvalues --- 0.05315 0.05365 0.05546 0.05777 0.06671 Eigenvalues --- 0.07044 0.07322 0.07656 0.09356 0.11518 Eigenvalues --- 0.12990 0.15719 0.15886 0.16314 0.19925 Eigenvalues --- 0.23525 0.23588 0.24171 0.24999 0.26000 Eigenvalues --- 0.26534 0.27054 0.27904 0.29882 0.31042 Eigenvalues --- 0.31270 0.31904 0.31907 0.31948 0.31995 Eigenvalues --- 0.32131 0.33067 0.33414 0.37146 0.45171 Eigenvalues --- 0.50242 0.51256 0.98758 0.99232 RFO step: Lambda=-7.07270870D-04 EMin= 4.78186421D-03 Quartic linear search produced a step of 0.44440. Iteration 1 RMS(Cart)= 0.01785195 RMS(Int)= 0.00111467 Iteration 2 RMS(Cart)= 0.00094969 RMS(Int)= 0.00048269 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00048269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048269 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88469 -0.00082 -0.00103 -0.00215 -0.00321 2.88148 R2 2.93528 -0.00109 -0.00179 -0.00452 -0.00605 2.92923 R3 2.96657 0.00164 0.00756 0.00860 0.01611 2.98268 R4 2.05757 0.00117 -0.00250 0.00334 0.00084 2.05840 R5 2.53476 -0.00059 -0.00010 -0.00159 -0.00177 2.53299 R6 2.04702 0.00098 -0.00122 0.00264 0.00142 2.04844 R7 2.88469 -0.00082 -0.00103 -0.00215 -0.00321 2.88148 R8 2.04702 0.00098 -0.00122 0.00264 0.00142 2.04844 R9 2.93528 -0.00109 -0.00179 -0.00452 -0.00605 2.92923 R10 2.96657 0.00164 0.00756 0.00860 0.01611 2.98268 R11 2.05757 0.00117 -0.00250 0.00334 0.00084 2.05840 R12 2.06397 0.00093 -0.00098 0.00198 0.00101 2.06498 R13 2.07006 0.00099 -0.00364 0.00351 -0.00013 2.06993 R14 2.92954 -0.00218 -0.00024 -0.01010 -0.01057 2.91897 R15 2.87156 -0.00070 -0.00120 -0.00226 -0.00345 2.86811 R16 2.06557 0.00096 -0.00273 0.00281 0.00009 2.06566 R17 2.87156 -0.00070 -0.00120 -0.00226 -0.00345 2.86811 R18 2.06557 0.00096 -0.00273 0.00281 0.00009 2.06566 R19 2.62839 0.00098 0.00885 0.00308 0.01189 2.64028 R20 2.26267 0.00005 -0.00210 -0.00062 -0.00272 2.25995 R21 2.62839 0.00098 0.00885 0.00308 0.01189 2.64028 R22 2.26267 0.00005 -0.00210 -0.00062 -0.00272 2.25995 A1 1.74350 0.00029 -0.00057 0.00778 0.00716 1.75066 A2 1.86930 -0.00006 -0.00214 -0.00042 -0.00251 1.86679 A3 2.03141 0.00008 0.00317 0.00194 0.00483 2.03623 A4 1.73256 -0.00008 0.00111 -0.00426 -0.00331 1.72925 A5 2.05783 -0.00006 0.00725 -0.00046 0.00684 2.06467 A6 1.99017 -0.00015 -0.00851 -0.00425 -0.01266 1.97751 A7 1.87977 -0.00011 0.00028 -0.00152 -0.00118 1.87860 A8 2.17412 0.00002 -0.00286 0.00067 -0.00238 2.17174 A9 2.22454 0.00009 0.00148 0.00062 0.00188 2.22642 A10 1.87977 -0.00011 0.00028 -0.00152 -0.00118 1.87860 A11 2.22454 0.00009 0.00148 0.00062 0.00188 2.22642 A12 2.17412 0.00002 -0.00286 0.00067 -0.00238 2.17174 A13 1.74350 0.00029 -0.00057 0.00778 0.00716 1.75066 A14 1.86930 -0.00006 -0.00214 -0.00042 -0.00251 1.86679 A15 2.03141 0.00008 0.00317 0.00194 0.00483 2.03623 A16 1.73256 -0.00008 0.00111 -0.00426 -0.00331 1.72925 A17 2.05783 -0.00006 0.00725 -0.00046 0.00684 2.06467 A18 1.99017 -0.00015 -0.00851 -0.00425 -0.01266 1.97751 A19 1.63845 -0.00005 0.00171 -0.00233 -0.00067 1.63778 A20 1.96620 -0.00009 -0.00072 -0.00107 -0.00181 1.96439 A21 1.98388 0.00007 -0.00216 0.00142 -0.00070 1.98318 A22 1.96620 -0.00009 -0.00072 -0.00107 -0.00181 1.96439 A23 1.98388 0.00007 -0.00216 0.00142 -0.00070 1.98318 A24 1.91372 0.00006 0.00346 0.00117 0.00462 1.91834 A25 1.80200 -0.00004 -0.00042 -0.00089 -0.00120 1.80080 A26 2.01941 -0.00043 -0.00293 -0.00497 -0.00738 2.01203 A27 1.94152 -0.00011 -0.00316 -0.00616 -0.00949 1.93204 A28 1.82202 0.00042 0.00393 0.00229 0.00540 1.82742 A29 1.98116 0.00006 0.00478 0.00647 0.01136 1.99252 A30 1.89546 0.00013 -0.00129 0.00392 0.00263 1.89810 A31 1.80200 -0.00004 -0.00042 -0.00089 -0.00120 1.80080 A32 2.01941 -0.00043 -0.00293 -0.00497 -0.00738 2.01203 A33 1.94152 -0.00011 -0.00316 -0.00616 -0.00949 1.93204 A34 1.82202 0.00042 0.00393 0.00229 0.00540 1.82742 A35 1.98116 0.00006 0.00478 0.00647 0.01136 1.99252 A36 1.89546 0.00013 -0.00129 0.00392 0.00263 1.89810 A37 1.90944 0.00028 -0.00352 0.00541 -0.00092 1.90852 A38 2.25488 -0.00029 0.00446 -0.00108 0.00380 2.25868 A39 2.11883 0.00001 -0.00092 -0.00371 -0.00422 2.11461 A40 1.95419 -0.00126 0.00436 -0.00244 -0.00138 1.95281 A41 1.90944 0.00028 -0.00352 0.00541 -0.00092 1.90852 A42 2.25488 -0.00029 0.00446 -0.00108 0.00380 2.25868 A43 2.11883 0.00001 -0.00092 -0.00371 -0.00422 2.11461 D1 0.58412 -0.00013 -0.00088 -0.00380 -0.00469 0.57943 D2 -2.65550 -0.00013 -0.01421 -0.00622 -0.02048 -2.67598 D3 -1.21334 -0.00013 -0.00133 -0.00188 -0.00304 -1.21638 D4 1.83022 -0.00013 -0.01466 -0.00430 -0.01882 1.81140 D5 2.81972 0.00007 0.00975 0.00277 0.01268 2.83240 D6 -0.41991 0.00007 -0.00358 0.00035 -0.00310 -0.42301 D7 -0.87793 0.00022 0.00060 0.00784 0.00850 -0.86943 D8 1.15585 0.00008 0.00045 0.00516 0.00563 1.16147 D9 -2.93689 0.00014 0.00281 0.00703 0.00986 -2.92703 D10 1.03017 0.00021 -0.00149 0.00819 0.00675 1.03691 D11 3.06395 0.00006 -0.00164 0.00552 0.00387 3.06782 D12 -1.02879 0.00013 0.00071 0.00739 0.00811 -1.02068 D13 -3.09593 -0.00007 -0.00738 -0.00057 -0.00792 -3.10385 D14 -1.06215 -0.00022 -0.00753 -0.00325 -0.01079 -1.07294 D15 1.12830 -0.00015 -0.00518 -0.00138 -0.00655 1.12174 D16 1.16006 0.00017 0.00071 0.00225 0.00281 1.16287 D17 -0.81872 -0.00011 -0.00240 0.00236 0.00050 -0.81822 D18 -2.99228 0.00015 0.00451 0.00622 0.01069 -2.98160 D19 -0.64527 -0.00010 0.00144 -0.00448 -0.00309 -0.64836 D20 -2.62404 -0.00038 -0.00167 -0.00438 -0.00541 -2.62945 D21 1.48557 -0.00012 0.00524 -0.00052 0.00478 1.49035 D22 -2.84953 0.00010 -0.00364 0.00119 -0.00257 -2.85210 D23 1.45488 -0.00017 -0.00675 0.00130 -0.00488 1.45000 D24 -0.71869 0.00009 0.00016 0.00516 0.00530 -0.71338 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03989 -0.00001 -0.01405 -0.00251 -0.01675 3.02314 D27 -3.03989 0.00001 0.01405 0.00251 0.01675 -3.02314 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58412 0.00013 0.00088 0.00380 0.00469 -0.57943 D30 1.21334 0.00013 0.00133 0.00188 0.00304 1.21638 D31 -2.81972 -0.00007 -0.00975 -0.00277 -0.01268 -2.83240 D32 2.65550 0.00013 0.01421 0.00622 0.02048 2.67598 D33 -1.83022 0.00013 0.01466 0.00430 0.01882 -1.81140 D34 0.41991 -0.00007 0.00358 -0.00035 0.00310 0.42301 D35 0.87793 -0.00022 -0.00060 -0.00784 -0.00850 0.86943 D36 -1.15585 -0.00008 -0.00045 -0.00516 -0.00563 -1.16147 D37 2.93689 -0.00014 -0.00281 -0.00703 -0.00986 2.92703 D38 -1.03017 -0.00021 0.00149 -0.00819 -0.00675 -1.03691 D39 -3.06395 -0.00006 0.00164 -0.00552 -0.00387 -3.06782 D40 1.02879 -0.00013 -0.00071 -0.00739 -0.00811 1.02068 D41 3.09593 0.00007 0.00738 0.00057 0.00792 3.10385 D42 1.06215 0.00022 0.00753 0.00325 0.01079 1.07294 D43 -1.12830 0.00015 0.00518 0.00138 0.00655 -1.12174 D44 -1.16006 -0.00017 -0.00071 -0.00225 -0.00281 -1.16287 D45 0.81872 0.00011 0.00240 -0.00236 -0.00050 0.81822 D46 2.99228 -0.00015 -0.00451 -0.00622 -0.01069 2.98160 D47 0.64527 0.00010 -0.00144 0.00448 0.00309 0.64836 D48 2.62404 0.00038 0.00167 0.00438 0.00541 2.62945 D49 -1.48557 0.00012 -0.00524 0.00052 -0.00478 -1.49035 D50 2.84953 -0.00010 0.00364 -0.00119 0.00257 2.85210 D51 -1.45488 0.00017 0.00675 -0.00130 0.00488 -1.45000 D52 0.71869 -0.00009 -0.00016 -0.00516 -0.00530 0.71338 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11816 -0.00032 -0.00176 -0.00496 -0.00647 2.11169 D55 -2.10402 0.00013 0.00156 0.00461 0.00628 -2.09775 D56 -2.11816 0.00032 0.00176 0.00496 0.00647 -2.11169 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06100 0.00045 0.00333 0.00957 0.01275 2.07375 D59 2.10402 -0.00013 -0.00156 -0.00461 -0.00628 2.09775 D60 -2.06100 -0.00045 -0.00333 -0.00957 -0.01275 -2.07375 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.03563 0.00058 0.01740 0.05957 0.07729 -1.95834 D63 1.11545 -0.00011 0.02773 -0.01688 0.01105 1.12650 D64 -0.06843 0.00059 0.01798 0.05756 0.07566 0.00723 D65 3.08264 -0.00011 0.02831 -0.01889 0.00943 3.09207 D66 2.05034 0.00095 0.02506 0.06838 0.09339 2.14373 D67 -1.08178 0.00025 0.03539 -0.00807 0.02716 -1.05462 D68 2.03563 -0.00058 -0.01740 -0.05957 -0.07729 1.95834 D69 -1.11545 0.00011 -0.02773 0.01688 -0.01105 -1.12650 D70 0.06843 -0.00059 -0.01798 -0.05756 -0.07566 -0.00723 D71 -3.08264 0.00011 -0.02831 0.01889 -0.00943 -3.09207 D72 -2.05034 -0.00095 -0.02506 -0.06838 -0.09339 -2.14373 D73 1.08178 -0.00025 -0.03539 0.00807 -0.02716 1.05462 D74 -0.11867 0.00114 0.03096 0.10041 0.13116 0.01249 D75 3.03153 0.00051 0.04039 0.03099 0.07132 3.10285 D76 0.11867 -0.00114 -0.03096 -0.10041 -0.13116 -0.01249 D77 -3.03153 -0.00051 -0.04039 -0.03099 -0.07132 -3.10285 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.147577 0.001800 NO RMS Displacement 0.017772 0.001200 NO Predicted change in Energy=-4.963416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005201 -0.046701 0.004108 2 6 0 -0.007190 -0.019902 1.528684 3 6 0 1.269667 -0.019902 1.936504 4 6 0 2.151774 -0.046701 0.693033 5 6 0 1.266603 -0.893612 -0.256688 6 1 0 1.158561 -1.927043 0.081583 7 1 0 1.599823 -0.875469 -1.299976 8 6 0 1.998699 1.357932 -0.010391 9 6 0 0.527278 1.357932 -0.480354 10 6 0 -0.096340 2.559398 0.206020 11 8 0 0.867176 3.194222 0.993890 12 6 0 2.109001 2.559398 0.910392 13 8 0 3.044023 2.942490 1.550066 14 8 0 -1.229044 2.942490 0.185274 15 1 0 0.402675 1.466614 -1.560876 16 1 0 2.726564 1.466614 -0.818640 17 1 0 3.189236 -0.346253 0.835971 18 1 0 1.640213 0.097358 2.948421 19 1 0 -0.895698 0.097358 2.138467 20 1 0 -0.933443 -0.346253 -0.480787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524812 0.000000 3 C 2.315201 1.340403 0.000000 4 C 2.264323 2.315201 1.524812 0.000000 5 C 1.550083 2.360820 2.360820 1.550083 0.000000 6 H 2.212697 2.662755 2.662755 2.212697 1.092739 7 H 2.227912 3.363897 3.363897 2.227912 1.095361 8 C 2.447207 2.879370 2.494056 1.578364 2.380353 9 C 1.578364 2.494056 2.879370 2.447207 2.380353 10 C 2.615497 2.900030 3.393131 3.476054 3.740988 11 O 3.499184 3.373590 3.373590 3.499184 4.293469 12 C 3.476054 3.393131 2.900030 2.615497 3.740988 13 O 4.541257 4.252778 3.474686 3.235101 4.597745 14 O 3.235101 3.474686 4.252778 4.541257 4.597745 15 H 2.214873 3.452984 3.897828 3.229485 2.831597 16 H 3.229485 3.897828 3.452984 2.214873 2.831597 17 H 3.314537 3.286867 2.236610 1.089261 2.278163 18 H 3.375962 2.177921 1.083989 2.317159 3.375549 19 H 2.317159 1.083989 2.177921 3.375962 3.375549 20 H 1.089261 2.236610 3.286867 3.314537 2.278163 6 7 8 9 10 6 H 0.000000 7 H 1.791431 0.000000 8 C 3.391954 2.609638 0.000000 9 C 3.391954 2.609638 1.544650 0.000000 10 C 4.660301 4.116224 2.424777 1.517738 0.000000 11 O 5.210044 4.728739 2.379261 2.379261 1.397177 12 C 4.660301 4.116224 1.517738 2.424777 2.315096 13 O 5.424367 4.978480 2.457346 3.601032 3.437310 14 O 5.424367 4.978480 3.601032 2.457346 1.195913 15 H 3.845249 2.643214 2.227803 1.093099 2.136613 16 H 3.845249 2.643214 1.093099 2.227803 3.195761 17 H 2.681723 2.714512 2.244539 3.423884 4.431101 18 H 3.542450 4.358544 3.236067 3.818923 4.074067 19 H 3.542450 4.358544 3.818923 3.236067 3.230319 20 H 2.681723 2.714512 3.423884 2.244539 3.100847 11 12 13 14 15 11 O 0.000000 12 C 1.397177 0.000000 13 O 2.260833 1.195913 0.000000 14 O 2.260833 3.437310 4.485728 0.000000 15 H 3.118849 3.195761 4.339687 2.808871 0.000000 16 H 3.118849 2.136613 2.808871 4.339687 2.439543 17 H 4.236964 3.100847 3.368508 5.546209 4.098327 18 H 3.742772 3.230319 3.467111 4.895140 4.872384 19 H 3.742772 4.074067 4.895140 3.467111 4.152803 20 H 4.236964 4.431101 5.546209 3.368508 2.497657 16 17 18 19 20 16 H 0.000000 17 H 2.497657 0.000000 18 H 4.152803 2.656823 0.000000 19 H 4.872384 4.310449 2.662117 0.000000 20 H 4.098327 4.327856 4.310449 2.656823 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 0.134190 1.379125 1.132162 2 6 0 -1.310724 1.224629 0.670201 3 6 0 -1.310724 1.224629 -0.670201 4 6 0 0.134190 1.379125 -1.132162 5 6 0 0.692612 2.278643 0.000000 6 1 0 0.247979 3.276832 0.000000 7 1 0 1.785173 2.356907 0.000000 8 6 0 0.878831 0.034781 -0.772325 9 6 0 0.878831 0.034781 0.772325 10 6 0 0.144213 -1.236230 1.157548 11 8 0 -0.255540 -1.908824 0.000000 12 6 0 0.144213 -1.236230 -1.157548 13 8 0 -0.145695 -1.646413 -2.242864 14 8 0 -0.145695 -1.646413 2.242864 15 1 0 1.875933 0.013725 1.219772 16 1 0 1.875933 0.013725 -1.219772 17 1 0 0.286632 1.693304 -2.163928 18 1 0 -2.148315 1.032949 -1.331059 19 1 0 -2.148315 1.032949 1.331059 20 1 0 0.286632 1.693304 2.163928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4319680 1.1558110 0.8227970 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 720.5477021058 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= 6.18D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002409 Ang= -0.28 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) = -573.424537703 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 0.000061448 0.001123930 0.001600619 2 6 -0.000099538 -0.000322056 -0.001322668 3 6 0.000847801 -0.000322056 -0.001020094 4 6 -0.000977879 0.001123930 0.001268664 5 6 -0.000321146 0.001444358 0.001005484 6 1 -0.000009508 -0.000669971 0.000029768 7 1 0.000242877 -0.000326246 -0.000760430 8 6 -0.000262477 0.002289605 -0.001969532 9 6 0.001355533 0.002289605 -0.001452749 10 6 0.003346655 -0.003267047 0.007015455 11 8 0.001131850 -0.000089070 -0.003543743 12 6 -0.006793609 -0.003267047 0.003776717 13 8 0.002922972 0.001651408 -0.000991782 14 8 -0.001806926 0.001651408 -0.002502482 15 1 0.000136207 -0.000738819 -0.000913434 16 1 0.000418487 -0.000738819 -0.000823275 17 1 0.000691787 -0.000725825 0.000073481 18 1 -0.000003071 -0.000190733 0.000479013 19 1 -0.000275160 -0.000190733 0.000392110 20 1 -0.000606304 -0.000725825 -0.000341122 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015455 RMS 0.001915055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002280870 RMS 0.000612334 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 2 3 4 DE= -2.00D-04 DEPred=-4.96D-04 R= 4.04D-01 Trust test= 4.04D-01 RLast= 3.07D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00388 0.00477 0.00962 0.01256 0.01631 Eigenvalues --- 0.01640 0.01930 0.02705 0.03009 0.03012 Eigenvalues --- 0.03821 0.04376 0.04440 0.04559 0.04816 Eigenvalues --- 0.05268 0.05353 0.05499 0.05778 0.06645 Eigenvalues --- 0.07144 0.07374 0.07652 0.09405 0.11622 Eigenvalues --- 0.12968 0.15634 0.15874 0.16307 0.19870 Eigenvalues --- 0.23438 0.23555 0.24164 0.24957 0.26002 Eigenvalues --- 0.26340 0.27233 0.27905 0.29923 0.31033 Eigenvalues --- 0.31229 0.31905 0.31907 0.31948 0.31995 Eigenvalues --- 0.32130 0.33089 0.33414 0.36836 0.47110 Eigenvalues --- 0.50296 0.51274 0.99232 0.99916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.65600938D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63351 0.36649 Iteration 1 RMS(Cart)= 0.02010451 RMS(Int)= 0.00104252 Iteration 2 RMS(Cart)= 0.00099184 RMS(Int)= 0.00037363 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00037362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037362 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88148 -0.00078 0.00118 -0.00565 -0.00445 2.87703 R2 2.92923 -0.00017 0.00222 -0.00728 -0.00523 2.92400 R3 2.98268 0.00026 -0.00590 0.01780 0.01194 2.99461 R4 2.05840 0.00087 -0.00031 0.00309 0.00278 2.06119 R5 2.53299 0.00048 0.00065 -0.00140 -0.00067 2.53232 R6 2.04844 0.00043 -0.00052 0.00271 0.00218 2.05063 R7 2.88148 -0.00078 0.00118 -0.00565 -0.00445 2.87703 R8 2.04844 0.00043 -0.00052 0.00271 0.00218 2.05063 R9 2.92923 -0.00017 0.00222 -0.00728 -0.00523 2.92400 R10 2.98268 0.00026 -0.00590 0.01780 0.01194 2.99461 R11 2.05840 0.00087 -0.00031 0.00309 0.00278 2.06119 R12 2.06498 0.00065 -0.00037 0.00299 0.00262 2.06760 R13 2.06993 0.00078 0.00005 0.00157 0.00161 2.07154 R14 2.91897 -0.00161 0.00387 -0.01350 -0.00948 2.90948 R15 2.86811 -0.00053 0.00126 -0.00486 -0.00359 2.86452 R16 2.06566 0.00082 -0.00003 0.00208 0.00205 2.06771 R17 2.86811 -0.00053 0.00126 -0.00486 -0.00359 2.86452 R18 2.06566 0.00082 -0.00003 0.00208 0.00205 2.06771 R19 2.64028 -0.00200 -0.00436 0.00967 0.00532 2.64560 R20 2.25995 0.00228 0.00100 -0.00115 -0.00015 2.25980 R21 2.64028 -0.00200 -0.00436 0.00967 0.00532 2.64560 R22 2.25995 0.00228 0.00100 -0.00115 -0.00015 2.25980 A1 1.75066 -0.00017 -0.00262 0.00501 0.00242 1.75307 A2 1.86679 0.00041 0.00092 0.00055 0.00143 1.86822 A3 2.03623 -0.00013 -0.00177 0.00523 0.00354 2.03977 A4 1.72925 -0.00044 0.00121 -0.00476 -0.00346 1.72579 A5 2.06467 0.00001 -0.00251 0.00535 0.00274 2.06741 A6 1.97751 0.00027 0.00464 -0.01143 -0.00681 1.97069 A7 1.87860 0.00000 0.00043 -0.00081 -0.00043 1.87817 A8 2.17174 0.00018 0.00087 -0.00205 -0.00115 2.17059 A9 2.22642 -0.00019 -0.00069 0.00136 0.00071 2.22713 A10 1.87860 0.00000 0.00043 -0.00081 -0.00043 1.87817 A11 2.22642 -0.00019 -0.00069 0.00136 0.00071 2.22713 A12 2.17174 0.00018 0.00087 -0.00205 -0.00115 2.17059 A13 1.75066 -0.00017 -0.00262 0.00501 0.00242 1.75307 A14 1.86679 0.00041 0.00092 0.00055 0.00143 1.86822 A15 2.03623 -0.00013 -0.00177 0.00523 0.00354 2.03977 A16 1.72925 -0.00044 0.00121 -0.00476 -0.00346 1.72579 A17 2.06467 0.00001 -0.00251 0.00535 0.00274 2.06741 A18 1.97751 0.00027 0.00464 -0.01143 -0.00681 1.97069 A19 1.63778 0.00014 0.00025 0.00067 0.00096 1.63874 A20 1.96439 -0.00002 0.00066 -0.00203 -0.00135 1.96303 A21 1.98318 0.00003 0.00026 -0.00031 -0.00009 1.98310 A22 1.96439 -0.00002 0.00066 -0.00203 -0.00135 1.96303 A23 1.98318 0.00003 0.00026 -0.00031 -0.00009 1.98310 A24 1.91834 -0.00012 -0.00169 0.00331 0.00163 1.91997 A25 1.80080 0.00026 0.00044 -0.00067 -0.00029 1.80051 A26 2.01203 -0.00031 0.00271 -0.01080 -0.00840 2.00363 A27 1.93204 -0.00013 0.00348 -0.01117 -0.00757 1.92446 A28 1.82742 -0.00032 -0.00198 0.00395 0.00248 1.82989 A29 1.99252 -0.00017 -0.00417 0.01062 0.00633 1.99885 A30 1.89810 0.00061 -0.00096 0.00874 0.00762 1.90572 A31 1.80080 0.00026 0.00044 -0.00067 -0.00029 1.80051 A32 2.01203 -0.00031 0.00271 -0.01080 -0.00840 2.00363 A33 1.93204 -0.00013 0.00348 -0.01117 -0.00757 1.92446 A34 1.82742 -0.00032 -0.00198 0.00395 0.00248 1.82989 A35 1.99252 -0.00017 -0.00417 0.01062 0.00633 1.99885 A36 1.89810 0.00061 -0.00096 0.00874 0.00762 1.90572 A37 1.90852 0.00043 0.00034 -0.00102 -0.00058 1.90794 A38 2.25868 -0.00097 -0.00139 0.00375 0.00049 2.25918 A39 2.11461 0.00064 0.00155 0.00096 0.00065 2.11526 A40 1.95281 -0.00021 0.00051 -0.00680 -0.00431 1.94850 A41 1.90852 0.00043 0.00034 -0.00102 -0.00058 1.90794 A42 2.25868 -0.00097 -0.00139 0.00375 0.00049 2.25918 A43 2.11461 0.00064 0.00155 0.00096 0.00065 2.11526 D1 0.57943 0.00006 0.00172 -0.00408 -0.00237 0.57706 D2 -2.67598 0.00005 0.00750 -0.01724 -0.00970 -2.68568 D3 -1.21638 0.00048 0.00111 -0.00088 0.00013 -1.21625 D4 1.81140 0.00047 0.00690 -0.01403 -0.00720 1.80420 D5 2.83240 -0.00015 -0.00465 0.01015 0.00542 2.83782 D6 -0.42301 -0.00016 0.00114 -0.00300 -0.00191 -0.42492 D7 -0.86943 -0.00019 -0.00311 0.00666 0.00352 -0.86592 D8 1.16147 -0.00015 -0.00206 0.00416 0.00210 1.16358 D9 -2.92703 -0.00030 -0.00362 0.00674 0.00313 -2.92390 D10 1.03691 0.00009 -0.00247 0.00721 0.00470 1.04162 D11 3.06782 0.00013 -0.00142 0.00471 0.00329 3.07111 D12 -1.02068 -0.00002 -0.00297 0.00730 0.00431 -1.01637 D13 -3.10385 0.00012 0.00290 -0.00781 -0.00495 -3.10880 D14 -1.07294 0.00016 0.00395 -0.01031 -0.00636 -1.07931 D15 1.12174 0.00000 0.00240 -0.00772 -0.00534 1.11640 D16 1.16287 -0.00027 -0.00103 0.00099 0.00005 1.16292 D17 -0.81822 0.00009 -0.00018 0.00164 0.00112 -0.81710 D18 -2.98160 -0.00039 -0.00392 0.00740 0.00347 -2.97813 D19 -0.64836 -0.00003 0.00113 -0.00284 -0.00166 -0.65002 D20 -2.62945 0.00033 0.00198 -0.00219 -0.00059 -2.63004 D21 1.49035 -0.00015 -0.00175 0.00358 0.00176 1.49211 D22 -2.85210 0.00009 0.00094 -0.00030 0.00074 -2.85136 D23 1.45000 0.00046 0.00179 0.00035 0.00181 1.45181 D24 -0.71338 -0.00002 -0.00194 0.00612 0.00416 -0.70922 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.02314 0.00002 0.00614 -0.01399 -0.00779 3.01535 D27 -3.02314 -0.00002 -0.00614 0.01399 0.00779 -3.01535 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.57943 -0.00006 -0.00172 0.00408 0.00237 -0.57706 D30 1.21638 -0.00048 -0.00111 0.00088 -0.00013 1.21625 D31 -2.83240 0.00015 0.00465 -0.01015 -0.00542 -2.83782 D32 2.67598 -0.00005 -0.00750 0.01724 0.00970 2.68568 D33 -1.81140 -0.00047 -0.00690 0.01403 0.00720 -1.80420 D34 0.42301 0.00016 -0.00114 0.00300 0.00191 0.42492 D35 0.86943 0.00019 0.00311 -0.00666 -0.00352 0.86592 D36 -1.16147 0.00015 0.00206 -0.00416 -0.00210 -1.16358 D37 2.92703 0.00030 0.00362 -0.00674 -0.00313 2.92390 D38 -1.03691 -0.00009 0.00247 -0.00721 -0.00470 -1.04162 D39 -3.06782 -0.00013 0.00142 -0.00471 -0.00329 -3.07111 D40 1.02068 0.00002 0.00297 -0.00730 -0.00431 1.01637 D41 3.10385 -0.00012 -0.00290 0.00781 0.00495 3.10880 D42 1.07294 -0.00016 -0.00395 0.01031 0.00636 1.07931 D43 -1.12174 0.00000 -0.00240 0.00772 0.00534 -1.11640 D44 -1.16287 0.00027 0.00103 -0.00099 -0.00005 -1.16292 D45 0.81822 -0.00009 0.00018 -0.00164 -0.00112 0.81710 D46 2.98160 0.00039 0.00392 -0.00740 -0.00347 2.97813 D47 0.64836 0.00003 -0.00113 0.00284 0.00166 0.65002 D48 2.62945 -0.00033 -0.00198 0.00219 0.00059 2.63004 D49 -1.49035 0.00015 0.00175 -0.00358 -0.00176 -1.49211 D50 2.85210 -0.00009 -0.00094 0.00030 -0.00074 2.85136 D51 -1.45000 -0.00046 -0.00179 -0.00035 -0.00181 -1.45181 D52 0.71338 0.00002 0.00194 -0.00612 -0.00416 0.70922 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11169 -0.00037 0.00237 -0.01069 -0.00847 2.10321 D55 -2.09775 0.00008 -0.00230 0.00840 0.00606 -2.09168 D56 -2.11169 0.00037 -0.00237 0.01069 0.00847 -2.10321 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07375 0.00045 -0.00467 0.01909 0.01454 2.08829 D59 2.09775 -0.00008 0.00230 -0.00840 -0.00606 2.09168 D60 -2.07375 -0.00045 0.00467 -0.01909 -0.01454 -2.08829 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.95834 -0.00066 -0.02833 0.04333 0.01489 -1.94344 D63 1.12650 0.00136 -0.00405 0.11943 0.11526 1.24176 D64 0.00723 -0.00069 -0.02773 0.03978 0.01204 0.01927 D65 3.09207 0.00133 -0.00345 0.11588 0.11241 -3.07871 D66 2.14373 -0.00075 -0.03423 0.05916 0.02505 2.16878 D67 -1.05462 0.00127 -0.00995 0.13526 0.12541 -0.92920 D68 1.95834 0.00066 0.02833 -0.04333 -0.01489 1.94344 D69 -1.12650 -0.00136 0.00405 -0.11943 -0.11526 -1.24176 D70 -0.00723 0.00069 0.02773 -0.03978 -0.01204 -0.01927 D71 -3.09207 -0.00133 0.00345 -0.11588 -0.11241 3.07871 D72 -2.14373 0.00075 0.03423 -0.05916 -0.02505 -2.16878 D73 1.05462 -0.00127 0.00995 -0.13526 -0.12541 0.92920 D74 0.01249 -0.00119 -0.04807 0.06865 0.02068 0.03316 D75 3.10285 0.00057 -0.02614 0.13745 0.11128 -3.06906 D76 -0.01249 0.00119 0.04807 -0.06865 -0.02068 -0.03316 D77 -3.10285 -0.00057 0.02614 -0.13745 -0.11128 3.06906 Item Value Threshold Converged? Maximum Force 0.002281 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.111559 0.001800 NO RMS Displacement 0.020046 0.001200 NO Predicted change in Energy=-4.913496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005318 -0.052770 0.009445 2 6 0 -0.007988 -0.032458 1.531765 3 6 0 1.268530 -0.032458 1.939477 4 6 0 2.148776 -0.052770 0.697450 5 6 0 1.266904 -0.892000 -0.257632 6 1 0 1.160973 -1.929252 0.074030 7 1 0 1.600322 -0.864243 -1.301542 8 6 0 1.994174 1.359540 -0.004469 9 6 0 0.527533 1.359540 -0.472905 10 6 0 -0.102816 2.548854 0.224198 11 8 0 0.854478 3.172038 1.033645 12 6 0 2.103741 2.548854 0.928958 13 8 0 3.063637 2.987129 1.491571 14 8 0 -1.211120 2.987129 0.126240 15 1 0 0.396032 1.465128 -1.554013 16 1 0 2.727999 1.465128 -0.809197 17 1 0 3.190068 -0.346424 0.835944 18 1 0 1.640317 0.087715 2.951837 19 1 0 -0.897762 0.087715 2.141190 20 1 0 -0.934105 -0.346424 -0.481292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522458 0.000000 3 C 2.312601 1.340048 0.000000 4 C 2.261299 2.312601 1.522458 0.000000 5 C 1.547317 2.359260 2.359260 1.547317 0.000000 6 H 2.210338 2.662572 2.662572 2.210338 1.094126 7 H 2.226041 3.362463 3.362463 2.226041 1.096214 8 C 2.448016 2.882069 2.498628 1.584680 2.379590 9 C 1.584680 2.498628 2.882069 2.448016 2.379590 10 C 2.612293 2.895151 3.389092 3.473051 3.734672 11 O 3.491078 3.355706 3.355706 3.491078 4.284146 12 C 3.473051 3.389092 2.895151 2.612293 3.734672 13 O 4.566855 4.307482 3.541318 3.272397 4.619048 14 O 3.272397 3.541318 4.307482 4.566855 4.619048 15 H 2.215739 3.453697 3.899807 3.231906 2.827556 16 H 3.231906 3.899807 3.453697 2.215739 2.827556 17 H 3.313582 3.287903 2.238005 1.090735 2.278623 18 H 3.374243 2.178980 1.085145 2.315281 3.376384 19 H 2.315281 1.085145 2.178980 3.374243 3.376384 20 H 1.090735 2.238005 3.287903 3.313582 2.278623 6 7 8 9 10 6 H 0.000000 7 H 1.794288 0.000000 8 C 3.393602 2.604367 0.000000 9 C 3.393602 2.604367 1.539632 0.000000 10 C 4.655443 4.108259 2.421595 1.515836 0.000000 11 O 5.199804 4.722388 2.379440 2.379440 1.399991 12 C 4.655443 4.108259 1.515836 2.421595 2.316372 13 O 5.458970 4.977533 2.455796 3.597226 3.438712 14 O 5.458970 4.977533 3.597226 2.455796 1.195834 15 H 3.841546 2.634393 2.228518 1.094183 2.141342 16 H 3.841546 2.634393 1.094183 2.228518 3.202480 17 H 2.683856 2.713719 2.246502 3.422352 4.427184 18 H 3.546787 4.358790 3.237668 3.818990 4.066415 19 H 3.546787 4.358790 3.818990 3.237668 3.219318 20 H 2.683856 2.713719 3.422352 2.246502 3.093767 11 12 13 14 15 11 O 0.000000 12 C 1.399991 0.000000 13 O 2.263685 1.195834 0.000000 14 O 2.263685 3.438712 4.487502 0.000000 15 H 3.133639 3.202480 4.325296 2.778970 0.000000 16 H 3.133639 2.141342 2.778970 4.325296 2.448024 17 H 4.227723 3.093767 3.399766 5.566571 4.098811 18 H 3.716188 3.219318 3.544689 4.951898 4.873212 19 H 3.716188 4.066415 4.951898 3.544689 4.150385 20 H 4.227723 4.427184 5.566571 3.399766 2.490325 16 17 18 19 20 16 H 0.000000 17 H 2.490325 0.000000 18 H 4.150385 2.658423 0.000000 19 H 4.873212 4.313062 2.664394 0.000000 20 H 4.098811 4.329425 4.313062 2.658423 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 0.137259 1.385727 1.130650 2 6 0 -1.307476 1.249926 0.670024 3 6 0 -1.307476 1.249926 -0.670024 4 6 0 0.137259 1.385727 -1.130650 5 6 0 0.709878 2.273380 0.000000 6 1 0 0.280209 3.279609 0.000000 7 1 0 1.804470 2.332985 0.000000 8 6 0 0.869364 0.027407 -0.769816 9 6 0 0.869364 0.027407 0.769816 10 6 0 0.110960 -1.226288 1.158186 11 8 0 -0.317701 -1.885705 0.000000 12 6 0 0.110960 -1.226288 -1.158186 13 8 0 -0.097251 -1.682594 -2.243751 14 8 0 -0.097251 -1.682594 2.243751 15 1 0 1.864474 0.000986 1.224012 16 1 0 1.864474 0.000986 -1.224012 17 1 0 0.298172 1.693173 -2.164712 18 1 0 -2.146450 1.062342 -1.332197 19 1 0 -2.146450 1.062342 1.332197 20 1 0 0.298172 1.693173 2.164712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4331371 1.1473444 0.8180737 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 719.9496799363 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= 6.00D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002773 Ang= 0.32 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) = -573.424469742 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -0.000488214 0.002230349 -0.000666874 2 6 -0.001484045 0.000138288 -0.000721669 3 6 0.001627611 0.000138288 0.000272174 4 6 0.000784384 0.002230349 -0.000260414 5 6 -0.000197439 -0.001225422 0.000618168 6 1 0.000162031 -0.000054578 -0.000507309 7 1 0.000052604 -0.000548062 -0.000164700 8 6 0.000953184 -0.001840940 0.001896654 9 6 -0.001876119 -0.001840940 0.000992992 10 6 0.006972947 0.004788510 -0.001147313 11 8 0.000252469 -0.004370774 -0.000790463 12 6 -0.005016940 0.004788510 -0.004976809 13 8 0.001485850 -0.001179346 0.002838061 14 8 -0.002855860 -0.001179346 0.001451345 15 1 0.000062344 0.000269559 0.000388576 16 1 -0.000276042 0.000269559 0.000280497 17 1 -0.000343820 -0.000821562 0.000148461 18 1 -0.000392120 -0.000485440 -0.000109619 19 1 0.000383065 -0.000485440 0.000137970 20 1 0.000194109 -0.000821562 0.000320272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006972947 RMS 0.001944447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003273855 RMS 0.000647217 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 3 4 5 DE= 6.80D-05 DEPred=-4.91D-04 R=-1.38D-01 Trust test=-1.38D-01 RLast= 3.37D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Eigenvalues --- 0.00478 0.00574 0.00961 0.01266 0.01631 Eigenvalues --- 0.01645 0.01935 0.03024 0.03024 0.03557 Eigenvalues --- 0.03791 0.04397 0.04557 0.04618 0.04834 Eigenvalues --- 0.05233 0.05358 0.05441 0.05756 0.06639 Eigenvalues --- 0.07210 0.07403 0.07661 0.09409 0.11688 Eigenvalues --- 0.12952 0.15592 0.15883 0.16297 0.20015 Eigenvalues --- 0.23528 0.23994 0.24154 0.24975 0.25842 Eigenvalues --- 0.26086 0.27286 0.27907 0.29923 0.31041 Eigenvalues --- 0.31227 0.31907 0.31915 0.31952 0.31995 Eigenvalues --- 0.32127 0.33052 0.33414 0.36252 0.48340 Eigenvalues --- 0.50285 0.51271 0.99232 1.00059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.58863561D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41778 0.40272 0.17950 Iteration 1 RMS(Cart)= 0.01227701 RMS(Int)= 0.00034944 Iteration 2 RMS(Cart)= 0.00037830 RMS(Int)= 0.00009128 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009128 ClnCor: largest displacement from symmetrization is 8.86D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87703 -0.00035 0.00317 -0.00176 0.00141 2.87844 R2 2.92400 0.00091 0.00413 -0.00001 0.00408 2.92808 R3 2.99461 -0.00024 -0.00984 0.00160 -0.00822 2.98639 R4 2.06119 -0.00009 -0.00177 0.00124 -0.00053 2.06066 R5 2.53232 0.00074 0.00071 0.00086 0.00157 2.53389 R6 2.05063 -0.00029 -0.00153 0.00046 -0.00107 2.04956 R7 2.87703 -0.00035 0.00317 -0.00176 0.00141 2.87844 R8 2.05063 -0.00029 -0.00153 0.00046 -0.00107 2.04956 R9 2.92400 0.00091 0.00413 -0.00001 0.00408 2.92808 R10 2.99461 -0.00024 -0.00984 0.00160 -0.00822 2.98639 R11 2.06119 -0.00009 -0.00177 0.00124 -0.00053 2.06066 R12 2.06760 -0.00011 -0.00171 0.00095 -0.00076 2.06684 R13 2.07154 0.00015 -0.00092 0.00129 0.00037 2.07192 R14 2.90948 0.00022 0.00742 -0.00180 0.00566 2.91514 R15 2.86452 -0.00004 0.00271 -0.00086 0.00185 2.86637 R16 2.06771 -0.00036 -0.00121 0.00073 -0.00048 2.06723 R17 2.86452 -0.00004 0.00271 -0.00086 0.00185 2.86637 R18 2.06771 -0.00036 -0.00121 0.00073 -0.00048 2.06723 R19 2.64560 -0.00327 -0.00523 -0.00356 -0.00877 2.63683 R20 2.25980 0.00209 0.00058 0.00158 0.00215 2.26195 R21 2.64560 -0.00327 -0.00523 -0.00356 -0.00877 2.63683 R22 2.25980 0.00209 0.00058 0.00158 0.00215 2.26195 A1 1.75307 -0.00014 -0.00269 -0.00204 -0.00473 1.74834 A2 1.86822 0.00027 -0.00038 0.00293 0.00254 1.87075 A3 2.03977 -0.00027 -0.00293 -0.00049 -0.00343 2.03634 A4 1.72579 0.00002 0.00261 -0.00029 0.00235 1.72814 A5 2.06741 -0.00018 -0.00283 -0.00271 -0.00554 2.06187 A6 1.97069 0.00034 0.00624 0.00263 0.00886 1.97955 A7 1.87817 0.00004 0.00046 0.00015 0.00060 1.87877 A8 2.17059 0.00034 0.00110 0.00134 0.00243 2.17302 A9 2.22713 -0.00037 -0.00075 -0.00077 -0.00152 2.22561 A10 1.87817 0.00004 0.00046 0.00015 0.00060 1.87877 A11 2.22713 -0.00037 -0.00075 -0.00077 -0.00152 2.22561 A12 2.17059 0.00034 0.00110 0.00134 0.00243 2.17302 A13 1.75307 -0.00014 -0.00269 -0.00204 -0.00473 1.74834 A14 1.86822 0.00027 -0.00038 0.00293 0.00254 1.87075 A15 2.03977 -0.00027 -0.00293 -0.00049 -0.00343 2.03634 A16 1.72579 0.00002 0.00261 -0.00029 0.00235 1.72814 A17 2.06741 -0.00018 -0.00283 -0.00271 -0.00554 2.06187 A18 1.97069 0.00034 0.00624 0.00263 0.00886 1.97955 A19 1.63874 -0.00031 -0.00044 0.00031 -0.00012 1.63862 A20 1.96303 0.00020 0.00111 0.00032 0.00144 1.96447 A21 1.98310 0.00016 0.00017 0.00105 0.00122 1.98431 A22 1.96303 0.00020 0.00111 0.00032 0.00144 1.96447 A23 1.98310 0.00016 0.00017 0.00105 0.00122 1.98431 A24 1.91997 -0.00037 -0.00178 -0.00250 -0.00428 1.91569 A25 1.80051 0.00010 0.00038 0.00029 0.00065 1.80117 A26 2.00363 0.00072 0.00622 -0.00121 0.00493 2.00856 A27 1.92446 -0.00031 0.00611 -0.00194 0.00418 1.92864 A28 1.82989 -0.00084 -0.00241 -0.00105 -0.00332 1.82657 A29 1.99885 0.00031 -0.00572 0.00113 -0.00458 1.99426 A30 1.90572 0.00003 -0.00491 0.00268 -0.00219 1.90352 A31 1.80051 0.00010 0.00038 0.00029 0.00065 1.80117 A32 2.00363 0.00072 0.00622 -0.00121 0.00493 2.00856 A33 1.92446 -0.00031 0.00611 -0.00194 0.00418 1.92864 A34 1.82989 -0.00084 -0.00241 -0.00105 -0.00332 1.82657 A35 1.99885 0.00031 -0.00572 0.00113 -0.00458 1.99426 A36 1.90572 0.00003 -0.00491 0.00268 -0.00219 1.90352 A37 1.90794 0.00049 0.00050 0.00160 0.00270 1.91064 A38 2.25918 -0.00083 -0.00097 -0.00275 -0.00362 2.25555 A39 2.11526 0.00040 0.00038 0.00125 0.00172 2.11698 A40 1.94850 0.00066 0.00276 -0.00146 0.00183 1.95033 A41 1.90794 0.00049 0.00050 0.00160 0.00270 1.91064 A42 2.25918 -0.00083 -0.00097 -0.00275 -0.00362 2.25555 A43 2.11526 0.00040 0.00038 0.00125 0.00172 2.11698 D1 0.57706 0.00030 0.00222 0.00143 0.00365 0.58071 D2 -2.68568 0.00039 0.00932 0.00734 0.01667 -2.66901 D3 -1.21625 0.00026 0.00047 0.00172 0.00216 -1.21409 D4 1.80420 0.00035 0.00757 0.00762 0.01518 1.81938 D5 2.83782 -0.00023 -0.00543 -0.00406 -0.00950 2.82831 D6 -0.42492 -0.00014 0.00167 0.00184 0.00351 -0.42140 D7 -0.86592 -0.00033 -0.00357 -0.00273 -0.00631 -0.87223 D8 1.16358 -0.00020 -0.00224 -0.00212 -0.00436 1.15922 D9 -2.92390 -0.00040 -0.00359 -0.00441 -0.00800 -2.93190 D10 1.04162 -0.00008 -0.00395 -0.00022 -0.00418 1.03744 D11 3.07111 0.00005 -0.00261 0.00039 -0.00222 3.06889 D12 -1.01637 -0.00015 -0.00397 -0.00190 -0.00587 -1.02223 D13 -3.10880 0.00027 0.00430 0.00143 0.00573 -3.10307 D14 -1.07931 0.00040 0.00564 0.00204 0.00768 -1.07162 D15 1.11640 0.00020 0.00429 -0.00024 0.00404 1.12044 D16 1.16292 -0.00019 -0.00053 -0.00143 -0.00194 1.16098 D17 -0.81710 0.00042 -0.00074 0.00020 -0.00062 -0.81772 D18 -2.97813 0.00009 -0.00394 -0.00091 -0.00483 -2.98296 D19 -0.65002 -0.00011 0.00152 0.00017 0.00170 -0.64832 D20 -2.63004 0.00050 0.00131 0.00180 0.00301 -2.62703 D21 1.49211 0.00017 -0.00188 0.00069 -0.00119 1.49092 D22 -2.85136 -0.00008 0.00003 0.00228 0.00234 -2.84901 D23 1.45181 0.00053 -0.00018 0.00391 0.00366 1.45547 D24 -0.70922 0.00020 -0.00337 0.00280 -0.00055 -0.70977 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01535 0.00016 0.00754 0.00634 0.01389 3.02923 D27 -3.01535 -0.00016 -0.00754 -0.00634 -0.01389 -3.02923 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.57706 -0.00030 -0.00222 -0.00143 -0.00365 -0.58071 D30 1.21625 -0.00026 -0.00047 -0.00172 -0.00216 1.21409 D31 -2.83782 0.00023 0.00543 0.00406 0.00950 -2.82831 D32 2.68568 -0.00039 -0.00932 -0.00734 -0.01667 2.66901 D33 -1.80420 -0.00035 -0.00757 -0.00762 -0.01518 -1.81938 D34 0.42492 0.00014 -0.00167 -0.00184 -0.00351 0.42140 D35 0.86592 0.00033 0.00357 0.00273 0.00631 0.87223 D36 -1.16358 0.00020 0.00224 0.00212 0.00436 -1.15922 D37 2.92390 0.00040 0.00359 0.00441 0.00800 2.93190 D38 -1.04162 0.00008 0.00395 0.00022 0.00418 -1.03744 D39 -3.07111 -0.00005 0.00261 -0.00039 0.00222 -3.06889 D40 1.01637 0.00015 0.00397 0.00190 0.00587 1.02223 D41 3.10880 -0.00027 -0.00430 -0.00143 -0.00573 3.10307 D42 1.07931 -0.00040 -0.00564 -0.00204 -0.00768 1.07162 D43 -1.11640 -0.00020 -0.00429 0.00024 -0.00404 -1.12044 D44 -1.16292 0.00019 0.00053 0.00143 0.00194 -1.16098 D45 0.81710 -0.00042 0.00074 -0.00020 0.00062 0.81772 D46 2.97813 -0.00009 0.00394 0.00091 0.00483 2.98296 D47 0.65002 0.00011 -0.00152 -0.00017 -0.00170 0.64832 D48 2.63004 -0.00050 -0.00131 -0.00180 -0.00301 2.62703 D49 -1.49211 -0.00017 0.00188 -0.00069 0.00119 -1.49092 D50 2.85136 0.00008 -0.00003 -0.00228 -0.00234 2.84901 D51 -1.45181 -0.00053 0.00018 -0.00391 -0.00366 -1.45547 D52 0.70922 -0.00020 0.00337 -0.00280 0.00055 0.70977 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10321 0.00049 0.00610 -0.00167 0.00439 2.10760 D55 -2.09168 0.00014 -0.00466 0.00157 -0.00310 -2.09478 D56 -2.10321 -0.00049 -0.00610 0.00167 -0.00439 -2.10760 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08829 -0.00035 -0.01075 0.00324 -0.00749 2.08081 D59 2.09168 -0.00014 0.00466 -0.00157 0.00310 2.09478 D60 -2.08829 0.00035 0.01075 -0.00324 0.00749 -2.08081 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.94344 0.00055 -0.02254 0.00662 -0.01600 -1.95944 D63 1.24176 -0.00126 -0.06909 0.00394 -0.06517 1.17659 D64 0.01927 0.00051 -0.02059 0.00575 -0.01489 0.00438 D65 -3.07871 -0.00130 -0.06714 0.00307 -0.06406 3.14041 D66 2.16878 0.00041 -0.03135 0.00794 -0.02346 2.14532 D67 -0.92920 -0.00140 -0.07789 0.00526 -0.07263 -1.00183 D68 1.94344 -0.00055 0.02254 -0.00662 0.01600 1.95944 D69 -1.24176 0.00126 0.06909 -0.00394 0.06517 -1.17659 D70 -0.01927 -0.00051 0.02059 -0.00575 0.01489 -0.00438 D71 3.07871 0.00130 0.06714 -0.00307 0.06406 -3.14041 D72 -2.16878 -0.00041 0.03135 -0.00794 0.02346 -2.14532 D73 0.92920 0.00140 0.07789 -0.00526 0.07263 1.00183 D74 0.03316 0.00091 -0.03558 0.00987 -0.02561 0.00755 D75 -3.06906 -0.00069 -0.07759 0.00757 -0.07002 -3.13908 D76 -0.03316 -0.00091 0.03558 -0.00987 0.02561 -0.00755 D77 3.06906 0.00069 0.07759 -0.00757 0.07002 3.13908 Item Value Threshold Converged? Maximum Force 0.003274 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.061050 0.001800 NO RMS Displacement 0.012307 0.001200 NO Predicted change in Energy=-3.596456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006051 -0.045866 0.006775 2 6 0 -0.007814 -0.026701 1.529857 3 6 0 1.269495 -0.026701 1.937822 4 6 0 2.150921 -0.045866 0.695699 5 6 0 1.266001 -0.891046 -0.254804 6 1 0 1.158507 -1.926137 0.081751 7 1 0 1.599544 -0.873539 -1.299103 8 6 0 1.996857 1.360754 -0.007949 9 6 0 0.527364 1.360754 -0.477296 10 6 0 -0.096450 2.557812 0.214541 11 8 0 0.864654 3.193046 1.001785 12 6 0 2.104151 2.557812 0.917399 13 8 0 3.053168 2.963310 1.523770 14 8 0 -1.221253 2.963310 0.158546 15 1 0 0.400854 1.467062 -1.558674 16 1 0 2.726771 1.467062 -0.815790 17 1 0 3.188982 -0.348579 0.836704 18 1 0 1.639026 0.081030 2.951801 19 1 0 -0.896689 0.081030 2.141909 20 1 0 -0.933661 -0.348579 -0.480043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523204 0.000000 3 C 2.314374 1.340877 0.000000 4 C 2.264320 2.314374 1.523204 0.000000 5 C 1.549474 2.356843 2.356843 1.549474 0.000000 6 H 2.212970 2.658039 2.658039 2.212970 1.093726 7 H 2.228967 3.362104 3.362104 2.228967 1.096411 8 C 2.447537 2.882462 2.498022 1.580328 2.380272 9 C 1.580328 2.498022 2.882462 2.447537 2.380272 10 C 2.613518 2.901314 3.393407 3.472943 3.737804 11 O 3.498389 3.377400 3.377400 3.498389 4.291842 12 C 3.472943 3.393407 2.901314 2.613518 3.737804 13 O 4.551399 4.278997 3.506152 3.248829 4.605796 14 O 3.248829 3.506152 4.278997 4.551399 4.605796 15 H 2.214758 3.455048 3.900172 3.230152 2.830058 16 H 3.230152 3.900172 3.455048 2.214758 2.830058 17 H 3.314914 3.286878 2.236179 1.090453 2.276733 18 H 3.375731 2.178442 1.084580 2.316924 3.371409 19 H 2.316924 1.084580 2.178442 3.375731 3.371409 20 H 1.090453 2.236179 3.286878 3.314914 2.276733 6 7 8 9 10 6 H 0.000000 7 H 1.791432 0.000000 8 C 3.393306 2.610939 0.000000 9 C 3.393306 2.610939 1.542627 0.000000 10 C 4.658149 4.116027 2.421649 1.516815 0.000000 11 O 5.209496 4.729827 2.378811 2.378811 1.395348 12 C 4.658149 4.116027 1.516815 2.421649 2.310121 13 O 5.438368 4.980266 2.455635 3.598908 3.434909 14 O 5.438368 4.980266 3.598908 2.455635 1.196974 15 H 3.844324 2.642470 2.227841 1.093930 2.140406 16 H 3.844324 2.642470 1.093930 2.227841 3.197170 17 H 2.679826 2.713589 2.248649 3.425292 4.430379 18 H 3.535082 4.356942 3.244358 3.825205 4.079083 19 H 3.535082 4.356942 3.825205 3.244358 3.238762 20 H 2.679826 2.713589 3.425292 2.248649 3.103301 11 12 13 14 15 11 O 0.000000 12 C 1.395348 0.000000 13 O 2.261601 1.196974 0.000000 14 O 2.261601 3.434909 4.487149 0.000000 15 H 3.122512 3.197170 4.333011 2.796218 0.000000 16 H 3.122512 2.140406 2.796218 4.333011 2.441673 17 H 4.239441 3.103301 3.385132 5.556859 4.099761 18 H 3.753246 3.238762 3.513774 4.928591 4.878374 19 H 3.753246 4.079083 4.928591 3.513774 4.159209 20 H 4.239441 4.430379 5.556859 3.385132 2.498185 16 17 18 19 20 16 H 0.000000 17 H 2.498185 0.000000 18 H 4.159209 2.657172 0.000000 19 H 4.878374 4.310549 2.661912 0.000000 20 H 4.099761 4.327818 4.310549 2.657172 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 0.137779 1.379929 1.132160 2 6 0 -1.307200 1.242097 0.670438 3 6 0 -1.307200 1.242097 -0.670438 4 6 0 0.137779 1.379929 -1.132160 5 6 0 0.702709 2.274321 0.000000 6 1 0 0.265914 3.277041 0.000000 7 1 0 1.796738 2.346553 0.000000 8 6 0 0.874172 0.029022 -0.771313 9 6 0 0.874172 0.029022 0.771313 10 6 0 0.126108 -1.233463 1.155060 11 8 0 -0.277899 -1.903994 0.000000 12 6 0 0.126108 -1.233463 -1.155060 13 8 0 -0.128636 -1.661234 -2.243575 14 8 0 -0.128636 -1.661234 2.243575 15 1 0 1.871165 0.004190 1.220837 16 1 0 1.871165 0.004190 -1.220837 17 1 0 0.293919 1.696476 -2.163909 18 1 0 -2.149005 1.064908 -1.330956 19 1 0 -2.149005 1.064908 1.330956 20 1 0 0.293919 1.696476 2.163909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4333202 1.1511177 0.8201362 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 720.2417948641 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= 6.06D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000643 Ang= -0.07 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) = -573.424845969 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000033253 0.000394984 0.000379320 2 6 -0.000216132 0.000078127 -0.000306504 3 6 0.000353784 0.000078127 -0.000124476 4 6 -0.000192778 0.000394984 0.000328369 5 6 0.000035459 0.000103394 -0.000111020 6 1 0.000026386 -0.000073892 -0.000082612 7 1 0.000066655 -0.000133164 -0.000208693 8 6 -0.000021688 0.000117725 -0.000178074 9 6 0.000120895 0.000117725 -0.000132534 10 6 0.001665238 0.000540199 0.001176619 11 8 0.000308619 -0.001426148 -0.000966265 12 6 -0.002038972 0.000540199 -0.000006483 13 8 0.000637300 0.000009554 0.000203685 14 8 -0.000637379 0.000009554 -0.000203439 15 1 -0.000049360 -0.000105378 -0.000018614 16 1 0.000051012 -0.000105378 0.000013444 17 1 0.000033250 -0.000166723 0.000005553 18 1 -0.000099913 -0.000103583 0.000103897 19 1 0.000021191 -0.000103583 0.000142577 20 1 -0.000030313 -0.000166723 -0.000014749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038972 RMS 0.000484700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225245 RMS 0.000191193 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= -3.76D-04 DEPred=-3.60D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 7.1352D-01 6.2840D-01 Trust test= 1.05D+00 RLast= 2.09D-01 DXMaxT set to 6.28D-01 ITU= 1 -1 0 1 1 0 Eigenvalues --- 0.00477 0.00677 0.00959 0.01241 0.01633 Eigenvalues --- 0.01646 0.01927 0.02979 0.03013 0.03681 Eigenvalues --- 0.03826 0.04382 0.04502 0.04609 0.04799 Eigenvalues --- 0.05252 0.05363 0.05447 0.05723 0.06660 Eigenvalues --- 0.07161 0.07380 0.07721 0.09329 0.11656 Eigenvalues --- 0.12958 0.15666 0.15787 0.16303 0.20021 Eigenvalues --- 0.23218 0.23545 0.24155 0.25000 0.25993 Eigenvalues --- 0.26096 0.27270 0.27906 0.29917 0.31018 Eigenvalues --- 0.31219 0.31890 0.31907 0.31948 0.31995 Eigenvalues --- 0.32128 0.33037 0.33414 0.36085 0.43024 Eigenvalues --- 0.50285 0.51281 0.98224 0.99232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.95206241D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41760 -0.18994 -0.18920 -0.03846 Iteration 1 RMS(Cart)= 0.00113741 RMS(Int)= 0.00002957 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002952 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87844 -0.00013 -0.00055 0.00001 -0.00054 2.87790 R2 2.92808 0.00016 0.00028 0.00041 0.00069 2.92877 R3 2.98639 -0.00010 -0.00010 -0.00067 -0.00077 2.98562 R4 2.06066 0.00008 0.00044 -0.00019 0.00025 2.06091 R5 2.53389 0.00009 0.00043 -0.00025 0.00018 2.53407 R6 2.04956 0.00006 0.00011 0.00009 0.00019 2.04975 R7 2.87844 -0.00013 -0.00055 0.00001 -0.00054 2.87790 R8 2.04956 0.00006 0.00011 0.00009 0.00019 2.04975 R9 2.92808 0.00016 0.00028 0.00041 0.00069 2.92877 R10 2.98639 -0.00010 -0.00010 -0.00067 -0.00077 2.98562 R11 2.06066 0.00008 0.00044 -0.00019 0.00025 2.06091 R12 2.06684 0.00005 0.00032 -0.00013 0.00019 2.06703 R13 2.07192 0.00021 0.00052 0.00029 0.00081 2.07273 R14 2.91514 -0.00037 -0.00020 0.00010 -0.00011 2.91503 R15 2.86637 -0.00018 -0.00018 -0.00038 -0.00056 2.86581 R16 2.06723 0.00002 0.00027 -0.00028 -0.00001 2.06722 R17 2.86637 -0.00018 -0.00018 -0.00038 -0.00056 2.86581 R18 2.06723 0.00002 0.00027 -0.00028 -0.00001 2.06722 R19 2.63683 -0.00123 -0.00200 -0.00188 -0.00388 2.63294 R20 2.26195 0.00061 0.00076 0.00015 0.00091 2.26286 R21 2.63683 -0.00123 -0.00200 -0.00188 -0.00388 2.63294 R22 2.26195 0.00061 0.00076 0.00015 0.00091 2.26286 A1 1.74834 0.00006 -0.00115 0.00178 0.00063 1.74897 A2 1.87075 0.00006 0.00129 -0.00023 0.00106 1.87181 A3 2.03634 -0.00007 -0.00044 -0.00005 -0.00051 2.03583 A4 1.72814 -0.00011 0.00007 -0.00112 -0.00106 1.72708 A5 2.06187 -0.00003 -0.00143 -0.00008 -0.00152 2.06035 A6 1.97955 0.00009 0.00166 -0.00030 0.00137 1.98093 A7 1.87877 0.00000 0.00011 -0.00012 -0.00001 1.87875 A8 2.17302 0.00014 0.00066 0.00075 0.00140 2.17442 A9 2.22561 -0.00014 -0.00040 -0.00055 -0.00097 2.22463 A10 1.87877 0.00000 0.00011 -0.00012 -0.00001 1.87875 A11 2.22561 -0.00014 -0.00040 -0.00055 -0.00097 2.22463 A12 2.17302 0.00014 0.00066 0.00075 0.00140 2.17442 A13 1.74834 0.00006 -0.00115 0.00178 0.00063 1.74897 A14 1.87075 0.00006 0.00129 -0.00023 0.00106 1.87181 A15 2.03634 -0.00007 -0.00044 -0.00005 -0.00051 2.03583 A16 1.72814 -0.00011 0.00007 -0.00112 -0.00106 1.72708 A17 2.06187 -0.00003 -0.00143 -0.00008 -0.00152 2.06035 A18 1.97955 0.00009 0.00166 -0.00030 0.00137 1.98093 A19 1.63862 -0.00012 0.00014 -0.00075 -0.00061 1.63801 A20 1.96447 0.00001 0.00022 -0.00003 0.00020 1.96467 A21 1.98431 0.00010 0.00046 0.00049 0.00095 1.98526 A22 1.96447 0.00001 0.00022 -0.00003 0.00020 1.96467 A23 1.98431 0.00010 0.00046 0.00049 0.00095 1.98526 A24 1.91569 -0.00009 -0.00124 -0.00019 -0.00143 1.91426 A25 1.80117 0.00007 0.00016 -0.00012 0.00004 1.80121 A26 2.00856 0.00000 -0.00014 -0.00120 -0.00133 2.00723 A27 1.92864 -0.00007 -0.00034 -0.00011 -0.00045 1.92819 A28 1.82657 -0.00019 -0.00062 -0.00017 -0.00080 1.82577 A29 1.99426 0.00006 -0.00004 0.00119 0.00115 1.99541 A30 1.90352 0.00013 0.00092 0.00042 0.00132 1.90485 A31 1.80117 0.00007 0.00016 -0.00012 0.00004 1.80121 A32 2.00856 0.00000 -0.00014 -0.00120 -0.00133 2.00723 A33 1.92864 -0.00007 -0.00034 -0.00011 -0.00045 1.92819 A34 1.82657 -0.00019 -0.00062 -0.00017 -0.00080 1.82577 A35 1.99426 0.00006 -0.00004 0.00119 0.00115 1.99541 A36 1.90352 0.00013 0.00092 0.00042 0.00132 1.90485 A37 1.91064 0.00003 0.00096 -0.00052 0.00027 1.91091 A38 2.25555 -0.00033 -0.00125 -0.00061 -0.00199 2.25356 A39 2.11698 0.00030 0.00070 0.00114 0.00172 2.11870 A40 1.95033 0.00033 -0.00027 0.00139 0.00107 1.95139 A41 1.91064 0.00003 0.00096 -0.00052 0.00027 1.91091 A42 2.25555 -0.00033 -0.00125 -0.00061 -0.00199 2.25356 A43 2.11698 0.00030 0.00070 0.00114 0.00172 2.11870 D1 0.58071 0.00003 0.00081 -0.00092 -0.00012 0.58059 D2 -2.66901 0.00003 0.00397 -0.00024 0.00372 -2.66529 D3 -1.21409 0.00011 0.00081 -0.00029 0.00052 -1.21357 D4 1.81938 0.00011 0.00398 0.00038 0.00437 1.82374 D5 2.82831 -0.00001 -0.00225 0.00035 -0.00190 2.82642 D6 -0.42140 -0.00001 0.00091 0.00103 0.00195 -0.41946 D7 -0.87223 0.00002 -0.00151 0.00211 0.00060 -0.87162 D8 1.15922 -0.00002 -0.00112 0.00169 0.00057 1.15979 D9 -2.93190 -0.00006 -0.00225 0.00181 -0.00044 -2.93234 D10 1.03744 0.00008 -0.00041 0.00201 0.00159 1.03903 D11 3.06889 0.00003 -0.00003 0.00159 0.00156 3.07045 D12 -1.02223 0.00000 -0.00116 0.00171 0.00055 -1.02169 D13 -3.10307 0.00008 0.00096 0.00076 0.00172 -3.10135 D14 -1.07162 0.00004 0.00134 0.00035 0.00169 -1.06993 D15 1.12044 0.00000 0.00022 0.00046 0.00068 1.12112 D16 1.16098 -0.00005 -0.00069 0.00028 -0.00042 1.16056 D17 -0.81772 0.00013 0.00001 0.00111 0.00113 -0.81660 D18 -2.98296 0.00002 -0.00082 0.00156 0.00074 -2.98222 D19 -0.64832 -0.00010 0.00021 -0.00118 -0.00097 -0.64929 D20 -2.62703 0.00009 0.00092 -0.00035 0.00058 -2.62645 D21 1.49092 -0.00002 0.00009 0.00011 0.00019 1.49111 D22 -2.84901 -0.00002 0.00105 -0.00020 0.00085 -2.84817 D23 1.45547 0.00016 0.00175 0.00063 0.00239 1.45786 D24 -0.70977 0.00005 0.00092 0.00108 0.00200 -0.70777 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.02923 0.00003 0.00338 0.00081 0.00418 3.03341 D27 -3.02923 -0.00003 -0.00338 -0.00081 -0.00418 -3.03341 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58071 -0.00003 -0.00081 0.00092 0.00012 -0.58059 D30 1.21409 -0.00011 -0.00081 0.00029 -0.00052 1.21357 D31 -2.82831 0.00001 0.00225 -0.00035 0.00190 -2.82642 D32 2.66901 -0.00003 -0.00397 0.00024 -0.00372 2.66529 D33 -1.81938 -0.00011 -0.00398 -0.00038 -0.00437 -1.82374 D34 0.42140 0.00001 -0.00091 -0.00103 -0.00195 0.41946 D35 0.87223 -0.00002 0.00151 -0.00211 -0.00060 0.87162 D36 -1.15922 0.00002 0.00112 -0.00169 -0.00057 -1.15979 D37 2.93190 0.00006 0.00225 -0.00181 0.00044 2.93234 D38 -1.03744 -0.00008 0.00041 -0.00201 -0.00159 -1.03903 D39 -3.06889 -0.00003 0.00003 -0.00159 -0.00156 -3.07045 D40 1.02223 0.00000 0.00116 -0.00171 -0.00055 1.02169 D41 3.10307 -0.00008 -0.00096 -0.00076 -0.00172 3.10135 D42 1.07162 -0.00004 -0.00134 -0.00035 -0.00169 1.06993 D43 -1.12044 0.00000 -0.00022 -0.00046 -0.00068 -1.12112 D44 -1.16098 0.00005 0.00069 -0.00028 0.00042 -1.16056 D45 0.81772 -0.00013 -0.00001 -0.00111 -0.00113 0.81660 D46 2.98296 -0.00002 0.00082 -0.00156 -0.00074 2.98222 D47 0.64832 0.00010 -0.00021 0.00118 0.00097 0.64929 D48 2.62703 -0.00009 -0.00092 0.00035 -0.00058 2.62645 D49 -1.49092 0.00002 -0.00009 -0.00011 -0.00019 -1.49111 D50 2.84901 0.00002 -0.00105 0.00020 -0.00085 2.84817 D51 -1.45547 -0.00016 -0.00175 -0.00063 -0.00239 -1.45786 D52 0.70977 -0.00005 -0.00092 -0.00108 -0.00200 0.70777 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10760 -0.00005 -0.00035 -0.00147 -0.00181 2.10579 D55 -2.09478 0.00001 0.00033 -0.00042 -0.00009 -2.09487 D56 -2.10760 0.00005 0.00035 0.00147 0.00181 -2.10579 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08081 0.00006 0.00067 0.00105 0.00173 2.08253 D59 2.09478 -0.00001 -0.00033 0.00042 0.00009 2.09487 D60 -2.08081 -0.00006 -0.00067 -0.00105 -0.00173 -2.08253 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.95944 0.00002 -0.00032 0.00141 0.00110 -1.95834 D63 1.17659 0.00003 -0.00055 0.00097 0.00042 1.17701 D64 0.00438 -0.00001 -0.00057 0.00058 0.00003 0.00440 D65 3.14041 0.00000 -0.00080 0.00014 -0.00065 3.13976 D66 2.14532 0.00001 -0.00050 0.00212 0.00163 2.14695 D67 -1.00183 0.00002 -0.00073 0.00168 0.00095 -1.00088 D68 1.95944 -0.00002 0.00032 -0.00141 -0.00110 1.95834 D69 -1.17659 -0.00003 0.00055 -0.00097 -0.00042 -1.17701 D70 -0.00438 0.00001 0.00057 -0.00058 -0.00003 -0.00440 D71 -3.14041 0.00000 0.00080 -0.00014 0.00065 -3.13976 D72 -2.14532 -0.00001 0.00050 -0.00212 -0.00163 -2.14695 D73 1.00183 -0.00002 0.00073 -0.00168 -0.00095 1.00088 D74 0.00755 -0.00001 -0.00094 0.00101 0.00005 0.00760 D75 -3.13908 -0.00001 -0.00116 0.00061 -0.00058 -3.13966 D76 -0.00755 0.00001 0.00094 -0.00101 -0.00005 -0.00760 D77 3.13908 0.00001 0.00116 -0.00061 0.00058 3.13966 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.003409 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-8.685269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006193 -0.044316 0.007409 2 6 0 -0.007976 -0.025072 1.530207 3 6 0 1.269424 -0.025072 1.938201 4 6 0 2.150670 -0.044316 0.696298 5 6 0 1.266105 -0.889495 -0.255130 6 1 0 1.158869 -1.924979 0.080620 7 1 0 1.599781 -0.872620 -1.299847 8 6 0 1.997119 1.361143 -0.008864 9 6 0 0.527681 1.361143 -0.478194 10 6 0 -0.095144 2.557746 0.214670 11 8 0 0.864935 3.191268 1.000906 12 6 0 2.103013 2.557746 0.916748 13 8 0 3.052980 2.961841 1.523514 14 8 0 -1.220951 2.961841 0.158447 15 1 0 0.399962 1.466236 -1.559543 16 1 0 2.728002 1.466236 -0.815981 17 1 0 3.188289 -0.348905 0.837554 18 1 0 1.637866 0.079227 2.953044 19 1 0 -0.896464 0.079227 2.143594 20 1 0 -0.933589 -0.348905 -0.478949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522920 0.000000 3 C 2.314201 1.340974 0.000000 4 C 2.264205 2.314201 1.522920 0.000000 5 C 1.549838 2.357528 2.357528 1.549838 0.000000 6 H 2.213509 2.659412 2.659412 2.213509 1.093826 7 H 2.230283 3.363395 3.363395 2.230283 1.096840 8 C 2.447210 2.882835 2.498438 1.579920 2.379160 9 C 1.579920 2.498438 2.882835 2.447210 2.379160 10 C 2.611819 2.899859 3.391689 3.470788 3.735931 11 O 3.494982 3.374459 3.374459 3.494982 4.288495 12 C 3.470788 3.391689 2.899859 2.611819 3.735931 13 O 4.549076 4.276815 3.503524 3.245832 4.603182 14 O 3.245832 3.503524 4.276815 4.549076 4.603182 15 H 2.214061 3.454991 3.900535 3.230412 2.828633 16 H 3.230412 3.900535 3.454991 2.214061 2.828633 17 H 3.314609 3.286449 2.235695 1.090588 2.276178 18 H 3.375642 2.178104 1.084681 2.317571 3.371796 19 H 2.317571 1.084681 2.178104 3.375642 3.371796 20 H 1.090588 2.235695 3.286449 3.314609 2.276178 6 7 8 9 10 6 H 0.000000 7 H 1.790965 0.000000 8 C 3.392532 2.610405 0.000000 9 C 3.392532 2.610405 1.542569 0.000000 10 C 4.656752 4.115088 2.420618 1.516519 0.000000 11 O 5.206660 4.727436 2.377148 2.377148 1.393294 12 C 4.656752 4.115088 1.516519 2.420618 2.307554 13 O 5.436047 4.978579 2.454640 3.598083 3.433227 14 O 5.436047 4.978579 3.598083 2.454640 1.197454 15 H 3.842710 2.641450 2.228577 1.093925 2.141110 16 H 3.842710 2.641450 1.093925 2.228577 3.197466 17 H 2.678713 2.714059 2.249350 3.425535 4.429169 18 H 3.535123 4.358273 3.247349 3.827429 4.079837 19 H 3.535123 4.358273 3.827429 3.247349 3.241284 20 H 2.678713 2.714059 3.425535 2.249350 3.103662 11 12 13 14 15 11 O 0.000000 12 C 1.393294 0.000000 13 O 2.261260 1.197454 0.000000 14 O 2.261260 3.433227 4.486635 0.000000 15 H 3.122151 3.197466 4.333656 2.795654 0.000000 16 H 3.122151 2.141110 2.795654 4.333656 2.443901 17 H 4.237627 3.103662 3.383769 5.555504 4.100680 18 H 3.754073 3.241284 3.515049 4.928699 4.880536 19 H 3.754073 4.079837 4.928699 3.515049 4.161459 20 H 4.237627 4.429169 5.555504 3.383769 2.498155 16 17 18 19 20 16 H 0.000000 17 H 2.498155 0.000000 18 H 4.161459 2.657519 0.000000 19 H 4.880536 4.309785 2.660458 0.000000 20 H 4.100680 4.327014 4.309785 2.657519 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 0.137340 1.378409 1.132103 2 6 0 -1.307393 1.240766 0.670487 3 6 0 -1.307393 1.240766 -0.670487 4 6 0 0.137340 1.378409 -1.132103 5 6 0 0.703409 2.272784 0.000000 6 1 0 0.267594 3.276039 0.000000 7 1 0 1.797836 2.345495 0.000000 8 6 0 0.875000 0.028663 -0.771284 9 6 0 0.875000 0.028663 0.771284 10 6 0 0.126007 -1.233295 1.153777 11 8 0 -0.277606 -1.901997 0.000000 12 6 0 0.126007 -1.233295 -1.153777 13 8 0 -0.129011 -1.659631 -2.243317 14 8 0 -0.129011 -1.659631 2.243317 15 1 0 1.871496 0.004839 1.221951 16 1 0 1.871496 0.004839 -1.221951 17 1 0 0.293008 1.696769 -2.163507 18 1 0 -2.150658 1.067048 -1.330229 19 1 0 -2.150658 1.067048 1.330229 20 1 0 0.293008 1.696769 2.163507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4334673 1.1524056 0.8210418 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 720.4479183504 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= 6.04D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 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) = -573.424857315 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000048507 -0.000010488 0.000011173 2 6 -0.000034120 -0.000100710 -0.000085413 3 6 0.000077313 -0.000100710 -0.000049822 4 6 0.000033050 -0.000010488 0.000037222 5 6 -0.000037777 -0.000139603 0.000118276 6 1 0.000002371 -0.000018348 -0.000007424 7 1 -0.000021532 0.000033757 0.000067416 8 6 0.000014459 0.000075574 -0.000167664 9 6 0.000085405 0.000075574 -0.000145004 10 6 0.000224731 0.000106930 0.000231702 11 8 0.000025557 -0.000141478 -0.000080018 12 6 -0.000317432 0.000106930 0.000058539 13 8 -0.000017612 0.000056999 0.000015810 14 8 0.000005187 0.000056999 0.000023092 15 1 -0.000006414 -0.000014964 0.000020969 16 1 -0.000006928 -0.000014964 0.000020805 17 1 0.000007270 0.000029901 -0.000013618 18 1 -0.000007966 -0.000010405 -0.000024987 19 1 0.000020975 -0.000010405 -0.000015744 20 1 0.000001970 0.000029901 -0.000015311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317432 RMS 0.000083974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238068 RMS 0.000048519 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= -1.13D-05 DEPred=-8.69D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.0568D+00 5.0128D-02 Trust test= 1.31D+00 RLast= 1.67D-02 DXMaxT set to 6.28D-01 ITU= 1 1 -1 0 1 1 0 Eigenvalues --- 0.00478 0.00650 0.00960 0.01227 0.01633 Eigenvalues --- 0.01674 0.01924 0.02936 0.03014 0.03718 Eigenvalues --- 0.03826 0.04380 0.04517 0.04572 0.04795 Eigenvalues --- 0.05251 0.05331 0.05361 0.05731 0.06662 Eigenvalues --- 0.07078 0.07384 0.08094 0.09197 0.11594 Eigenvalues --- 0.12954 0.15588 0.15686 0.16297 0.19904 Eigenvalues --- 0.22688 0.23542 0.24145 0.24999 0.25813 Eigenvalues --- 0.26700 0.27278 0.27907 0.29914 0.30715 Eigenvalues --- 0.31482 0.31907 0.31945 0.31954 0.31995 Eigenvalues --- 0.32193 0.33042 0.33414 0.34669 0.37683 Eigenvalues --- 0.50286 0.51275 0.98392 0.99232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.43483821D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86438 0.31341 -0.07216 -0.08060 -0.02502 Iteration 1 RMS(Cart)= 0.00055274 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001350 ClnCor: largest displacement from symmetrization is 5.44D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87790 -0.00009 -0.00023 -0.00007 -0.00029 2.87761 R2 2.92877 0.00002 -0.00007 0.00015 0.00009 2.92885 R3 2.98562 0.00015 0.00031 0.00022 0.00052 2.98614 R4 2.06091 0.00000 0.00019 -0.00016 0.00003 2.06094 R5 2.53407 0.00002 0.00014 -0.00001 0.00013 2.53421 R6 2.04975 -0.00002 0.00005 -0.00007 -0.00002 2.04973 R7 2.87790 -0.00009 -0.00023 -0.00007 -0.00029 2.87761 R8 2.04975 -0.00002 0.00005 -0.00007 -0.00002 2.04973 R9 2.92877 0.00002 -0.00007 0.00015 0.00009 2.92885 R10 2.98562 0.00015 0.00031 0.00022 0.00052 2.98614 R11 2.06091 0.00000 0.00019 -0.00016 0.00003 2.06094 R12 2.06703 0.00002 0.00014 -0.00004 0.00010 2.06713 R13 2.07273 -0.00008 0.00012 -0.00025 -0.00013 2.07260 R14 2.91503 -0.00008 -0.00025 -0.00012 -0.00037 2.91466 R15 2.86581 0.00011 -0.00006 0.00031 0.00025 2.86605 R16 2.06722 -0.00002 0.00013 -0.00019 -0.00005 2.06716 R17 2.86581 0.00011 -0.00006 0.00031 0.00025 2.86605 R18 2.06722 -0.00002 0.00013 -0.00019 -0.00005 2.06716 R19 2.63294 -0.00024 -0.00017 -0.00064 -0.00082 2.63213 R20 2.26286 0.00001 0.00018 -0.00008 0.00009 2.26295 R21 2.63294 -0.00024 -0.00017 -0.00064 -0.00082 2.63213 R22 2.26286 0.00001 0.00018 -0.00008 0.00009 2.26295 A1 1.74897 -0.00006 -0.00049 -0.00021 -0.00071 1.74827 A2 1.87181 0.00004 0.00040 0.00006 0.00046 1.87227 A3 2.03583 0.00000 -0.00005 0.00007 0.00001 2.03585 A4 1.72708 0.00002 0.00011 0.00035 0.00046 1.72754 A5 2.06035 0.00003 -0.00032 0.00033 0.00001 2.06036 A6 1.98093 -0.00002 0.00035 -0.00053 -0.00017 1.98075 A7 1.87875 0.00001 0.00003 -0.00002 0.00002 1.87877 A8 2.17442 0.00000 0.00006 0.00007 0.00013 2.17455 A9 2.22463 -0.00001 -0.00002 -0.00012 -0.00014 2.22449 A10 1.87875 0.00001 0.00003 -0.00002 0.00002 1.87877 A11 2.22463 -0.00001 -0.00002 -0.00012 -0.00014 2.22449 A12 2.17442 0.00000 0.00006 0.00007 0.00013 2.17455 A13 1.74897 -0.00006 -0.00049 -0.00021 -0.00071 1.74827 A14 1.87181 0.00004 0.00040 0.00006 0.00046 1.87227 A15 2.03583 0.00000 -0.00005 0.00007 0.00001 2.03585 A16 1.72708 0.00002 0.00011 0.00035 0.00046 1.72754 A17 2.06035 0.00003 -0.00032 0.00033 0.00001 2.06036 A18 1.98093 -0.00002 0.00035 -0.00053 -0.00017 1.98075 A19 1.63801 0.00000 0.00015 -0.00018 -0.00004 1.63797 A20 1.96467 0.00003 0.00004 0.00006 0.00011 1.96478 A21 1.98526 -0.00004 0.00006 -0.00013 -0.00007 1.98519 A22 1.96467 0.00003 0.00004 0.00006 0.00011 1.96478 A23 1.98526 -0.00004 0.00006 -0.00013 -0.00007 1.98519 A24 1.91426 0.00001 -0.00028 0.00024 -0.00004 1.91423 A25 1.80121 0.00001 0.00005 -0.00002 0.00003 1.80124 A26 2.00723 0.00004 -0.00001 -0.00022 -0.00022 2.00701 A27 1.92819 -0.00002 -0.00023 -0.00004 -0.00027 1.92792 A28 1.82577 -0.00007 -0.00009 -0.00013 -0.00023 1.82554 A29 1.99541 0.00002 -0.00002 0.00036 0.00034 1.99575 A30 1.90485 0.00002 0.00030 0.00006 0.00035 1.90520 A31 1.80121 0.00001 0.00005 -0.00002 0.00003 1.80124 A32 2.00723 0.00004 -0.00001 -0.00022 -0.00022 2.00701 A33 1.92819 -0.00002 -0.00023 -0.00004 -0.00027 1.92792 A34 1.82577 -0.00007 -0.00009 -0.00013 -0.00023 1.82554 A35 1.99541 0.00002 -0.00002 0.00036 0.00034 1.99575 A36 1.90485 0.00002 0.00030 0.00006 0.00035 1.90520 A37 1.91091 0.00006 0.00036 0.00001 0.00029 1.91119 A38 2.25356 0.00003 -0.00023 0.00014 -0.00012 2.25344 A39 2.11870 -0.00009 0.00004 -0.00016 -0.00016 2.11854 A40 1.95139 0.00000 -0.00031 0.00024 -0.00012 1.95128 A41 1.91091 0.00006 0.00036 0.00001 0.00029 1.91119 A42 2.25356 0.00003 -0.00023 0.00014 -0.00012 2.25344 A43 2.11870 -0.00009 0.00004 -0.00016 -0.00016 2.11854 D1 0.58059 0.00004 0.00030 0.00032 0.00061 0.58120 D2 -2.66529 0.00001 0.00092 -0.00030 0.00062 -2.66466 D3 -1.21357 0.00004 0.00025 0.00000 0.00025 -1.21331 D4 1.82374 0.00001 0.00087 -0.00062 0.00026 1.82401 D5 2.82642 0.00002 -0.00054 0.00061 0.00007 2.82649 D6 -0.41946 0.00000 0.00008 0.00000 0.00008 -0.41937 D7 -0.87162 -0.00007 -0.00062 -0.00046 -0.00108 -0.87271 D8 1.15979 -0.00003 -0.00049 -0.00046 -0.00095 1.15884 D9 -2.93234 -0.00002 -0.00079 -0.00018 -0.00097 -2.93330 D10 1.03903 -0.00004 -0.00029 -0.00036 -0.00065 1.03838 D11 3.07045 0.00000 -0.00016 -0.00036 -0.00052 3.06992 D12 -1.02169 0.00001 -0.00046 -0.00008 -0.00054 -1.02222 D13 -3.10135 -0.00004 0.00006 -0.00059 -0.00053 -3.10188 D14 -1.06993 0.00001 0.00019 -0.00059 -0.00040 -1.07033 D15 1.12112 0.00001 -0.00010 -0.00031 -0.00041 1.12071 D16 1.16056 -0.00003 -0.00021 0.00000 -0.00021 1.16035 D17 -0.81660 0.00002 -0.00013 0.00027 0.00015 -0.81645 D18 -2.98222 -0.00002 -0.00032 0.00039 0.00006 -2.98216 D19 -0.64929 0.00002 0.00018 0.00009 0.00027 -0.64902 D20 -2.62645 0.00007 0.00026 0.00036 0.00063 -2.62582 D21 1.49111 0.00003 0.00007 0.00048 0.00055 1.49165 D22 -2.84817 -0.00002 0.00032 -0.00026 0.00005 -2.84811 D23 1.45786 0.00004 0.00040 0.00001 0.00041 1.45827 D24 -0.70777 0.00000 0.00020 0.00013 0.00033 -0.70744 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03341 -0.00003 0.00066 -0.00062 0.00003 3.03345 D27 -3.03341 0.00003 -0.00066 0.00062 -0.00003 -3.03345 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58059 -0.00004 -0.00030 -0.00032 -0.00061 -0.58120 D30 1.21357 -0.00004 -0.00025 0.00000 -0.00025 1.21331 D31 -2.82642 -0.00002 0.00054 -0.00061 -0.00007 -2.82649 D32 2.66529 -0.00001 -0.00092 0.00030 -0.00062 2.66466 D33 -1.82374 -0.00001 -0.00087 0.00062 -0.00026 -1.82401 D34 0.41946 0.00000 -0.00008 0.00000 -0.00008 0.41937 D35 0.87162 0.00007 0.00062 0.00046 0.00108 0.87271 D36 -1.15979 0.00003 0.00049 0.00046 0.00095 -1.15884 D37 2.93234 0.00002 0.00079 0.00018 0.00097 2.93330 D38 -1.03903 0.00004 0.00029 0.00036 0.00065 -1.03838 D39 -3.07045 0.00000 0.00016 0.00036 0.00052 -3.06992 D40 1.02169 -0.00001 0.00046 0.00008 0.00054 1.02222 D41 3.10135 0.00004 -0.00006 0.00059 0.00053 3.10188 D42 1.06993 -0.00001 -0.00019 0.00059 0.00040 1.07033 D43 -1.12112 -0.00001 0.00010 0.00031 0.00041 -1.12071 D44 -1.16056 0.00003 0.00021 0.00000 0.00021 -1.16035 D45 0.81660 -0.00002 0.00013 -0.00027 -0.00015 0.81645 D46 2.98222 0.00002 0.00032 -0.00039 -0.00006 2.98216 D47 0.64929 -0.00002 -0.00018 -0.00009 -0.00027 0.64902 D48 2.62645 -0.00007 -0.00026 -0.00036 -0.00063 2.62582 D49 -1.49111 -0.00003 -0.00007 -0.00048 -0.00055 -1.49165 D50 2.84817 0.00002 -0.00032 0.00026 -0.00005 2.84811 D51 -1.45786 -0.00004 -0.00040 -0.00001 -0.00041 -1.45827 D52 0.70777 0.00000 -0.00020 -0.00013 -0.00033 0.70744 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10579 0.00002 -0.00003 -0.00031 -0.00033 2.10545 D55 -2.09487 0.00001 0.00026 -0.00013 0.00013 -2.09473 D56 -2.10579 -0.00002 0.00003 0.00031 0.00033 -2.10545 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08253 0.00000 0.00029 0.00018 0.00047 2.08300 D59 2.09487 -0.00001 -0.00026 0.00013 -0.00013 2.09473 D60 -2.08253 0.00000 -0.00029 -0.00018 -0.00047 -2.08300 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.95834 0.00001 0.00051 0.00043 0.00095 -1.95739 D63 1.17701 0.00002 0.00081 0.00045 0.00126 1.17827 D64 0.00440 0.00000 0.00051 0.00022 0.00074 0.00515 D65 3.13976 0.00001 0.00081 0.00024 0.00105 3.14081 D66 2.14695 -0.00001 0.00059 0.00060 0.00120 2.14815 D67 -1.00088 0.00001 0.00089 0.00061 0.00150 -0.99938 D68 1.95834 -0.00001 -0.00051 -0.00043 -0.00095 1.95739 D69 -1.17701 -0.00002 -0.00081 -0.00045 -0.00126 -1.17827 D70 -0.00440 0.00000 -0.00051 -0.00022 -0.00074 -0.00515 D71 -3.13976 -0.00001 -0.00081 -0.00024 -0.00105 -3.14081 D72 -2.14695 0.00001 -0.00059 -0.00060 -0.00120 -2.14815 D73 1.00088 -0.00001 -0.00089 -0.00061 -0.00150 0.99938 D74 0.00760 0.00000 0.00090 0.00039 0.00128 0.00889 D75 -3.13966 0.00001 0.00117 0.00040 0.00156 -3.13810 D76 -0.00760 0.00000 -0.00090 -0.00039 -0.00128 -0.00889 D77 3.13966 -0.00001 -0.00117 -0.00040 -0.00156 3.13810 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002348 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-9.941305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006161 -0.044101 0.007266 2 6 0 -0.007921 -0.025554 1.529917 3 6 0 1.269547 -0.025554 1.937933 4 6 0 2.150727 -0.044101 0.696163 5 6 0 1.265936 -0.889874 -0.254601 6 1 0 1.158472 -1.925157 0.081863 7 1 0 1.599596 -0.873814 -1.299266 8 6 0 1.997126 1.361557 -0.009208 9 6 0 0.527874 1.361557 -0.478478 10 6 0 -0.094798 2.558100 0.214914 11 8 0 0.864633 3.190784 1.001850 12 6 0 2.102589 2.558100 0.916746 13 8 0 3.052733 2.962790 1.522936 14 8 0 -1.220415 2.962790 0.158119 15 1 0 0.399800 1.466444 -1.559776 16 1 0 2.728269 1.466444 -0.816077 17 1 0 3.188423 -0.348538 0.837298 18 1 0 1.637825 0.078318 2.952867 19 1 0 -0.896329 0.078318 2.143474 20 1 0 -0.933550 -0.348538 -0.479235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522765 0.000000 3 C 2.314142 1.341045 0.000000 4 C 2.264232 2.314142 1.522765 0.000000 5 C 1.549883 2.356749 2.356749 1.549883 0.000000 6 H 2.213663 2.658162 2.658162 2.213663 1.093878 7 H 2.230225 3.362727 3.362727 2.230225 1.096774 8 C 2.447307 2.883262 2.498961 1.580196 2.379874 9 C 1.580196 2.498961 2.883262 2.447307 2.379874 10 C 2.611978 2.900354 3.391976 3.470654 3.736384 11 O 3.494562 3.374172 3.374172 3.494562 4.288529 12 C 3.470654 3.391976 2.900354 2.611978 3.736384 13 O 4.549230 4.277599 3.504594 3.246316 4.603836 14 O 3.246316 3.504594 4.277599 4.549230 4.603836 15 H 2.214085 3.455213 3.900832 3.230597 2.829471 16 H 3.230597 3.900832 3.455213 2.214085 2.829471 17 H 3.314665 3.286435 2.235576 1.090603 2.276235 18 H 3.375536 2.178085 1.084670 2.317492 3.370986 19 H 2.317492 1.084670 2.178085 3.375536 3.370986 20 H 1.090603 2.235576 3.286435 3.314665 2.276235 6 7 8 9 10 6 H 0.000000 7 H 1.790930 0.000000 8 C 3.393247 2.611353 0.000000 9 C 3.393247 2.611353 1.542374 0.000000 10 C 4.657036 4.116036 2.420350 1.516650 0.000000 11 O 5.206301 4.728241 2.377151 2.377151 1.392862 12 C 4.657036 4.116036 1.516650 2.420350 2.306746 13 O 5.436630 4.979555 2.454734 3.597849 3.432440 14 O 5.436630 4.979555 3.597849 2.454734 1.197503 15 H 3.843634 2.642761 2.228612 1.093896 2.141463 16 H 3.843634 2.642761 1.093896 2.228612 3.197556 17 H 2.679013 2.713889 2.249486 3.425524 4.428933 18 H 3.533604 4.357598 3.248029 3.827901 4.080158 19 H 3.533604 4.357598 3.827901 3.248029 3.242085 20 H 2.679013 2.713889 3.425524 2.249486 3.103852 11 12 13 14 15 11 O 0.000000 12 C 1.392862 0.000000 13 O 2.260816 1.197503 0.000000 14 O 2.260816 3.432440 4.485813 0.000000 15 H 3.122714 3.197556 4.333615 2.795588 0.000000 16 H 3.122714 2.141463 2.795588 4.333615 2.444352 17 H 4.237202 3.103852 3.384289 5.555541 4.100798 18 H 3.753896 3.242085 3.516653 4.929536 4.880937 19 H 3.753896 4.080158 4.929536 3.516653 4.161839 20 H 4.237202 4.428933 5.555541 3.384289 2.497910 16 17 18 19 20 16 H 0.000000 17 H 2.497910 0.000000 18 H 4.161839 2.657479 0.000000 19 H 4.880937 4.309698 2.660272 0.000000 20 H 4.100798 4.327115 4.309698 2.657479 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 0.137625 1.378338 1.132116 2 6 0 -1.307035 1.241583 0.670523 3 6 0 -1.307035 1.241583 -0.670523 4 6 0 0.137625 1.378338 -1.132116 5 6 0 0.703060 2.273175 0.000000 6 1 0 0.266642 3.276224 0.000000 7 1 0 1.797376 2.346555 0.000000 8 6 0 0.875315 0.028315 -0.771187 9 6 0 0.875315 0.028315 0.771187 10 6 0 0.125703 -1.233527 1.153373 11 8 0 -0.278925 -1.901413 0.000000 12 6 0 0.125703 -1.233527 -1.153373 13 8 0 -0.128721 -1.660375 -2.242906 14 8 0 -0.128721 -1.660375 2.242906 15 1 0 1.871635 0.004557 1.222176 16 1 0 1.871635 0.004557 -1.222176 17 1 0 0.293485 1.696537 -2.163557 18 1 0 -2.150494 1.068385 -1.330136 19 1 0 -2.150494 1.068385 1.330136 20 1 0 0.293485 1.696537 2.163557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4338320 1.1520791 0.8209753 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 720.4462379797 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= 6.03D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000083 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') 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) = -573.424858240 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000036511 -0.000068209 0.000005254 2 6 -0.000008566 -0.000001017 0.000020194 3 6 -0.000004725 -0.000001017 0.000021421 4 6 0.000026706 -0.000068209 0.000025445 5 6 0.000021157 -0.000009410 -0.000066242 6 1 0.000003618 0.000038165 -0.000011329 7 1 -0.000001541 0.000031315 0.000004824 8 6 0.000018578 -0.000026561 -0.000059961 9 6 0.000019618 -0.000026561 -0.000059628 10 6 -0.000056903 0.000045293 0.000045872 11 8 0.000006617 -0.000042972 -0.000020718 12 6 0.000019778 0.000045293 0.000070363 13 8 -0.000022483 0.000009118 0.000010756 14 8 0.000012086 0.000009118 0.000021797 15 1 -0.000005308 0.000014289 0.000020196 16 1 -0.000007381 0.000014289 0.000019534 17 1 -0.000003094 0.000028931 -0.000013306 18 1 -0.000002954 -0.000010394 -0.000014951 19 1 0.000011073 -0.000010394 -0.000010470 20 1 0.000010234 0.000028931 -0.000009049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070363 RMS 0.000029534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055412 RMS 0.000011871 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= -9.25D-07 DEPred=-9.94D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 6.58D-03 DXMaxT set to 6.28D-01 ITU= 0 1 1 -1 0 1 1 0 Eigenvalues --- 0.00478 0.00641 0.00960 0.01232 0.01633 Eigenvalues --- 0.01748 0.01924 0.02920 0.03013 0.03709 Eigenvalues --- 0.03827 0.04380 0.04521 0.04793 0.04828 Eigenvalues --- 0.05250 0.05343 0.05361 0.05740 0.06662 Eigenvalues --- 0.07095 0.07384 0.09103 0.09316 0.11460 Eigenvalues --- 0.12951 0.15475 0.15686 0.16297 0.20068 Eigenvalues --- 0.22578 0.23540 0.24146 0.25000 0.25872 Eigenvalues --- 0.27059 0.27844 0.27907 0.29913 0.30613 Eigenvalues --- 0.31177 0.31907 0.31917 0.31950 0.31995 Eigenvalues --- 0.32578 0.33199 0.33414 0.34659 0.36921 Eigenvalues --- 0.50285 0.51282 0.98341 0.99232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.20577032D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01116 0.00875 -0.04037 0.01067 0.00979 Iteration 1 RMS(Cart)= 0.00009832 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87761 0.00002 0.00000 0.00003 0.00003 2.87764 R2 2.92885 0.00001 -0.00002 0.00004 0.00002 2.92887 R3 2.98614 0.00002 0.00004 0.00007 0.00011 2.98625 R4 2.06094 -0.00001 -0.00001 -0.00001 -0.00002 2.06092 R5 2.53421 0.00001 -0.00002 0.00002 0.00000 2.53421 R6 2.04973 -0.00001 0.00000 -0.00002 -0.00002 2.04971 R7 2.87761 0.00002 0.00000 0.00003 0.00003 2.87764 R8 2.04973 -0.00001 0.00000 -0.00002 -0.00002 2.04971 R9 2.92885 0.00001 -0.00002 0.00004 0.00002 2.92887 R10 2.98614 0.00002 0.00004 0.00007 0.00011 2.98625 R11 2.06094 -0.00001 -0.00001 -0.00001 -0.00002 2.06092 R12 2.06713 -0.00003 -0.00001 -0.00007 -0.00007 2.06705 R13 2.07260 -0.00002 -0.00001 -0.00004 -0.00005 2.07255 R14 2.91466 0.00002 -0.00003 0.00011 0.00008 2.91474 R15 2.86605 0.00006 -0.00001 0.00020 0.00018 2.86624 R16 2.06716 -0.00001 -0.00001 -0.00002 -0.00003 2.06713 R17 2.86605 0.00006 -0.00001 0.00020 0.00018 2.86624 R18 2.06716 -0.00001 -0.00001 -0.00002 -0.00003 2.06713 R19 2.63213 -0.00002 0.00004 -0.00010 -0.00006 2.63207 R20 2.26295 -0.00001 -0.00002 0.00002 0.00000 2.26295 R21 2.63213 -0.00002 0.00004 -0.00010 -0.00006 2.63207 R22 2.26295 -0.00001 -0.00002 0.00002 0.00000 2.26295 A1 1.74827 0.00000 0.00008 0.00002 0.00010 1.74837 A2 1.87227 0.00000 -0.00004 0.00002 -0.00002 1.87225 A3 2.03585 0.00000 0.00003 0.00006 0.00008 2.03593 A4 1.72754 -0.00001 -0.00003 -0.00011 -0.00014 1.72740 A5 2.06036 0.00001 0.00006 0.00009 0.00015 2.06051 A6 1.98075 -0.00001 -0.00009 -0.00009 -0.00018 1.98057 A7 1.87877 0.00000 -0.00001 0.00003 0.00002 1.87879 A8 2.17455 0.00000 -0.00001 0.00000 -0.00001 2.17453 A9 2.22449 0.00000 0.00000 -0.00002 -0.00002 2.22447 A10 1.87877 0.00000 -0.00001 0.00003 0.00002 1.87879 A11 2.22449 0.00000 0.00000 -0.00002 -0.00002 2.22447 A12 2.17455 0.00000 -0.00001 0.00000 -0.00001 2.17453 A13 1.74827 0.00000 0.00008 0.00002 0.00010 1.74837 A14 1.87227 0.00000 -0.00004 0.00002 -0.00002 1.87225 A15 2.03585 0.00000 0.00003 0.00006 0.00008 2.03593 A16 1.72754 -0.00001 -0.00003 -0.00011 -0.00014 1.72740 A17 2.06036 0.00001 0.00006 0.00009 0.00015 2.06051 A18 1.98075 -0.00001 -0.00009 -0.00009 -0.00018 1.98057 A19 1.63797 0.00001 -0.00002 0.00007 0.00005 1.63801 A20 1.96478 -0.00001 -0.00001 -0.00004 -0.00005 1.96472 A21 1.98519 0.00000 -0.00001 -0.00006 -0.00007 1.98512 A22 1.96478 -0.00001 -0.00001 -0.00004 -0.00005 1.96472 A23 1.98519 0.00000 -0.00001 -0.00006 -0.00007 1.98512 A24 1.91423 0.00001 0.00004 0.00012 0.00016 1.91439 A25 1.80124 0.00000 -0.00001 0.00001 0.00000 1.80124 A26 2.00701 0.00000 -0.00005 0.00001 -0.00003 2.00698 A27 1.92792 0.00000 -0.00002 0.00002 0.00000 1.92792 A28 1.82554 0.00000 0.00003 -0.00004 -0.00001 1.82552 A29 1.99575 0.00000 0.00006 0.00001 0.00007 1.99582 A30 1.90520 0.00000 0.00000 -0.00002 -0.00002 1.90518 A31 1.80124 0.00000 -0.00001 0.00001 0.00000 1.80124 A32 2.00701 0.00000 -0.00005 0.00001 -0.00003 2.00698 A33 1.92792 0.00000 -0.00002 0.00002 0.00000 1.92792 A34 1.82554 0.00000 0.00003 -0.00004 -0.00001 1.82552 A35 1.99575 0.00000 0.00006 0.00001 0.00007 1.99582 A36 1.90520 0.00000 0.00000 -0.00002 -0.00002 1.90518 A37 1.91119 -0.00002 -0.00004 -0.00002 -0.00006 1.91113 A38 2.25344 0.00003 0.00003 0.00007 0.00010 2.25354 A39 2.11854 -0.00001 -0.00001 -0.00004 -0.00004 2.11849 A40 1.95128 0.00004 0.00002 0.00012 0.00014 1.95142 A41 1.91119 -0.00002 -0.00004 -0.00002 -0.00006 1.91113 A42 2.25344 0.00003 0.00003 0.00007 0.00010 2.25354 A43 2.11854 -0.00001 -0.00001 -0.00004 -0.00004 2.11849 D1 0.58120 -0.00001 -0.00005 -0.00008 -0.00013 0.58108 D2 -2.66466 -0.00001 -0.00016 -0.00010 -0.00027 -2.66493 D3 -1.21331 0.00000 -0.00003 0.00003 0.00000 -1.21332 D4 1.82401 0.00000 -0.00015 0.00001 -0.00014 1.82386 D5 2.82649 0.00001 0.00010 0.00009 0.00019 2.82669 D6 -0.41937 0.00001 -0.00001 0.00007 0.00005 -0.41932 D7 -0.87271 0.00001 0.00009 0.00012 0.00021 -0.87250 D8 1.15884 0.00000 0.00007 0.00009 0.00016 1.15900 D9 -2.93330 0.00001 0.00011 0.00017 0.00028 -2.93302 D10 1.03838 0.00001 0.00006 0.00011 0.00018 1.03855 D11 3.06992 0.00000 0.00004 0.00009 0.00012 3.07005 D12 -1.02222 0.00001 0.00008 0.00017 0.00025 -1.02197 D13 -3.10188 0.00000 -0.00004 -0.00003 -0.00007 -3.10195 D14 -1.07033 -0.00001 -0.00007 -0.00006 -0.00013 -1.07046 D15 1.12071 0.00000 -0.00002 0.00002 0.00000 1.12071 D16 1.16035 0.00000 0.00003 -0.00004 -0.00001 1.16034 D17 -0.81645 0.00000 0.00003 -0.00001 0.00002 -0.81643 D18 -2.98216 0.00000 0.00008 -0.00001 0.00007 -2.98209 D19 -0.64902 0.00000 -0.00003 -0.00003 -0.00006 -0.64908 D20 -2.62582 0.00000 -0.00004 0.00001 -0.00003 -2.62585 D21 1.49165 0.00000 0.00002 0.00000 0.00002 1.49167 D22 -2.84811 0.00000 -0.00004 -0.00002 -0.00005 -2.84817 D23 1.45827 0.00000 -0.00004 0.00002 -0.00002 1.45824 D24 -0.70744 0.00000 0.00001 0.00001 0.00003 -0.70741 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03345 0.00000 -0.00012 -0.00002 -0.00014 3.03330 D27 -3.03345 0.00000 0.00012 0.00002 0.00014 -3.03330 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58120 0.00001 0.00005 0.00008 0.00013 -0.58108 D30 1.21331 0.00000 0.00003 -0.00003 0.00000 1.21332 D31 -2.82649 -0.00001 -0.00010 -0.00009 -0.00019 -2.82669 D32 2.66466 0.00001 0.00016 0.00010 0.00027 2.66493 D33 -1.82401 0.00000 0.00015 -0.00001 0.00014 -1.82386 D34 0.41937 -0.00001 0.00001 -0.00007 -0.00005 0.41932 D35 0.87271 -0.00001 -0.00009 -0.00012 -0.00021 0.87250 D36 -1.15884 0.00000 -0.00007 -0.00009 -0.00016 -1.15900 D37 2.93330 -0.00001 -0.00011 -0.00017 -0.00028 2.93302 D38 -1.03838 -0.00001 -0.00006 -0.00011 -0.00018 -1.03855 D39 -3.06992 0.00000 -0.00004 -0.00009 -0.00012 -3.07005 D40 1.02222 -0.00001 -0.00008 -0.00017 -0.00025 1.02197 D41 3.10188 0.00000 0.00004 0.00003 0.00007 3.10195 D42 1.07033 0.00001 0.00007 0.00006 0.00013 1.07046 D43 -1.12071 0.00000 0.00002 -0.00002 0.00000 -1.12071 D44 -1.16035 0.00000 -0.00003 0.00004 0.00001 -1.16034 D45 0.81645 0.00000 -0.00003 0.00001 -0.00002 0.81643 D46 2.98216 0.00000 -0.00008 0.00001 -0.00007 2.98209 D47 0.64902 0.00000 0.00003 0.00003 0.00006 0.64908 D48 2.62582 0.00000 0.00004 -0.00001 0.00003 2.62585 D49 -1.49165 0.00000 -0.00002 0.00000 -0.00002 -1.49167 D50 2.84811 0.00000 0.00004 0.00002 0.00005 2.84817 D51 -1.45827 0.00000 0.00004 -0.00002 0.00002 -1.45824 D52 0.70744 0.00000 -0.00001 -0.00001 -0.00003 0.70741 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10545 0.00000 -0.00005 0.00000 -0.00004 2.10541 D55 -2.09473 0.00000 0.00000 -0.00004 -0.00003 -2.09477 D56 -2.10545 0.00000 0.00005 0.00000 0.00004 -2.10541 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08300 0.00000 0.00005 -0.00004 0.00001 2.08301 D59 2.09473 0.00000 0.00000 0.00004 0.00003 2.09477 D60 -2.08300 0.00000 -0.00005 0.00004 -0.00001 -2.08301 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.95739 0.00000 0.00021 -0.00018 0.00004 -1.95735 D63 1.17827 0.00000 0.00023 -0.00009 0.00014 1.17841 D64 0.00515 0.00000 0.00020 -0.00018 0.00001 0.00516 D65 3.14081 0.00000 0.00021 -0.00009 0.00012 3.14092 D66 2.14815 0.00000 0.00028 -0.00020 0.00008 2.14822 D67 -0.99938 0.00000 0.00029 -0.00011 0.00018 -0.99920 D68 1.95739 0.00000 -0.00021 0.00018 -0.00004 1.95735 D69 -1.17827 0.00000 -0.00023 0.00009 -0.00014 -1.17841 D70 -0.00515 0.00000 -0.00020 0.00018 -0.00001 -0.00516 D71 -3.14081 0.00000 -0.00021 0.00009 -0.00012 -3.14092 D72 -2.14815 0.00000 -0.00028 0.00020 -0.00008 -2.14822 D73 0.99938 0.00000 -0.00029 0.00011 -0.00018 0.99920 D74 0.00889 0.00000 0.00034 -0.00032 0.00002 0.00891 D75 -3.13810 0.00000 0.00035 -0.00023 0.00012 -3.13799 D76 -0.00889 0.00000 -0.00034 0.00032 -0.00002 -0.00891 D77 3.13810 0.00000 -0.00035 0.00023 -0.00012 3.13799 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-5.209630D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5499 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5802 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.341 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0847 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5228 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5499 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5802 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0906 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0968 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5424 -DE/DX = 0.0 ! ! R15 R(8,12) 1.5167 -DE/DX = 0.0001 ! ! R16 R(8,16) 1.0939 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5167 -DE/DX = 0.0001 ! ! R18 R(9,15) 1.0939 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R20 R(10,14) 1.1975 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3929 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1975 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.1684 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.2732 -DE/DX = 0.0 ! ! A3 A(2,1,20) 116.6455 -DE/DX = 0.0 ! ! A4 A(5,1,9) 98.9809 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0497 -DE/DX = 0.0 ! ! A6 A(9,1,20) 113.4887 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6456 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.5923 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6456 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.454 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.5923 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.1684 -DE/DX = 0.0 ! ! A14 A(3,4,8) 107.2732 -DE/DX = 0.0 ! ! A15 A(3,4,17) 116.6455 -DE/DX = 0.0 ! ! A16 A(5,4,8) 98.9809 -DE/DX = 0.0 ! ! A17 A(5,4,17) 118.0497 -DE/DX = 0.0 ! ! A18 A(8,4,17) 113.4887 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.8487 -DE/DX = 0.0 ! ! A20 A(1,5,6) 112.5734 -DE/DX = 0.0 ! ! A21 A(1,5,7) 113.743 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5734 -DE/DX = 0.0 ! ! A23 A(4,5,7) 113.743 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.6771 -DE/DX = 0.0 ! ! A25 A(4,8,9) 103.2034 -DE/DX = 0.0 ! ! A26 A(4,8,12) 114.9932 -DE/DX = 0.0 ! ! A27 A(4,8,16) 110.4616 -DE/DX = 0.0 ! ! A28 A(9,8,12) 104.5955 -DE/DX = 0.0 ! ! A29 A(9,8,16) 114.348 -DE/DX = 0.0 ! ! A30 A(12,8,16) 109.1599 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.2034 -DE/DX = 0.0 ! ! A32 A(1,9,10) 114.9932 -DE/DX = 0.0 ! ! A33 A(1,9,15) 110.4616 -DE/DX = 0.0 ! ! A34 A(8,9,10) 104.5955 -DE/DX = 0.0 ! ! A35 A(8,9,15) 114.348 -DE/DX = 0.0 ! ! A36 A(10,9,15) 109.1599 -DE/DX = 0.0 ! ! A37 A(9,10,11) 109.5033 -DE/DX = 0.0 ! ! A38 A(9,10,14) 129.1126 -DE/DX = 0.0 ! ! A39 A(11,10,14) 121.3832 -DE/DX = 0.0 ! ! A40 A(10,11,12) 111.7999 -DE/DX = 0.0 ! ! A41 A(8,12,11) 109.5033 -DE/DX = 0.0 ! ! A42 A(8,12,13) 129.1126 -DE/DX = 0.0 ! ! A43 A(11,12,13) 121.3832 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.3005 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -152.6739 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -69.5177 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 104.5078 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 161.9461 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -24.0283 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -50.0024 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 66.3967 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -168.066 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 59.4945 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) 175.8936 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -58.569 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -177.7245 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -61.3254 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 64.212 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 66.4833 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -46.7792 -DE/DX = 0.0 ! ! D18 D(2,1,9,15) -170.8652 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -37.1861 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -150.4486 -DE/DX = 0.0 ! ! D21 D(5,1,9,15) 85.4654 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -163.1849 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 83.5526 -DE/DX = 0.0 ! ! D24 D(20,1,9,15) -40.5334 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 173.8036 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -173.8036 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.3005 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 69.5177 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -161.9461 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 152.6739 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -104.5078 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 24.0283 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.0024 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -66.3967 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 168.066 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -59.4945 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -175.8936 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 58.569 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) 177.7245 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 61.3254 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -64.212 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -66.4833 -DE/DX = 0.0 ! ! D45 D(3,4,8,12) 46.7792 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 170.8652 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 37.1861 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) 150.4486 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) -85.4654 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 163.1849 -DE/DX = 0.0 ! ! D51 D(17,4,8,12) -83.5526 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) 40.5334 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 120.6336 -DE/DX = 0.0 ! ! D55 D(4,8,9,15) -120.0194 -DE/DX = 0.0 ! ! D56 D(12,8,9,1) -120.6336 -DE/DX = 0.0 ! ! D57 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(12,8,9,15) 119.347 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) 120.0194 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) -119.347 -DE/DX = 0.0 ! ! D61 D(16,8,9,15) 0.0 -DE/DX = 0.0 ! ! D62 D(4,8,12,11) -112.1501 -DE/DX = 0.0 ! ! D63 D(4,8,12,13) 67.5099 -DE/DX = 0.0 ! ! D64 D(9,8,12,11) 0.295 -DE/DX = 0.0 ! ! D65 D(9,8,12,13) 179.9549 -DE/DX = 0.0 ! ! D66 D(16,8,12,11) 123.0798 -DE/DX = 0.0 ! ! D67 D(16,8,12,13) -57.2603 -DE/DX = 0.0 ! ! D68 D(1,9,10,11) 112.1501 -DE/DX = 0.0 ! ! D69 D(1,9,10,14) -67.5099 -DE/DX = 0.0 ! ! D70 D(8,9,10,11) -0.295 -DE/DX = 0.0 ! ! D71 D(8,9,10,14) -179.9549 -DE/DX = 0.0 ! ! D72 D(15,9,10,11) -123.0798 -DE/DX = 0.0 ! ! D73 D(15,9,10,14) 57.2603 -DE/DX = 0.0 ! ! D74 D(9,10,11,12) 0.5091 -DE/DX = 0.0 ! ! D75 D(14,10,11,12) -179.7999 -DE/DX = 0.0 ! ! D76 D(10,11,12,8) -0.5091 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 179.7999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006161 -0.044101 0.007266 2 6 0 -0.007921 -0.025554 1.529917 3 6 0 1.269547 -0.025554 1.937933 4 6 0 2.150727 -0.044101 0.696163 5 6 0 1.265936 -0.889874 -0.254601 6 1 0 1.158472 -1.925157 0.081863 7 1 0 1.599596 -0.873814 -1.299266 8 6 0 1.997126 1.361557 -0.009208 9 6 0 0.527874 1.361557 -0.478478 10 6 0 -0.094798 2.558100 0.214914 11 8 0 0.864633 3.190784 1.001850 12 6 0 2.102589 2.558100 0.916746 13 8 0 3.052733 2.962790 1.522936 14 8 0 -1.220415 2.962790 0.158119 15 1 0 0.399800 1.466444 -1.559776 16 1 0 2.728269 1.466444 -0.816077 17 1 0 3.188423 -0.348538 0.837298 18 1 0 1.637825 0.078318 2.952867 19 1 0 -0.896329 0.078318 2.143474 20 1 0 -0.933550 -0.348538 -0.479235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522765 0.000000 3 C 2.314142 1.341045 0.000000 4 C 2.264232 2.314142 1.522765 0.000000 5 C 1.549883 2.356749 2.356749 1.549883 0.000000 6 H 2.213663 2.658162 2.658162 2.213663 1.093878 7 H 2.230225 3.362727 3.362727 2.230225 1.096774 8 C 2.447307 2.883262 2.498961 1.580196 2.379874 9 C 1.580196 2.498961 2.883262 2.447307 2.379874 10 C 2.611978 2.900354 3.391976 3.470654 3.736384 11 O 3.494562 3.374172 3.374172 3.494562 4.288529 12 C 3.470654 3.391976 2.900354 2.611978 3.736384 13 O 4.549230 4.277599 3.504594 3.246316 4.603836 14 O 3.246316 3.504594 4.277599 4.549230 4.603836 15 H 2.214085 3.455213 3.900832 3.230597 2.829471 16 H 3.230597 3.900832 3.455213 2.214085 2.829471 17 H 3.314665 3.286435 2.235576 1.090603 2.276235 18 H 3.375536 2.178085 1.084670 2.317492 3.370986 19 H 2.317492 1.084670 2.178085 3.375536 3.370986 20 H 1.090603 2.235576 3.286435 3.314665 2.276235 6 7 8 9 10 6 H 0.000000 7 H 1.790930 0.000000 8 C 3.393247 2.611353 0.000000 9 C 3.393247 2.611353 1.542374 0.000000 10 C 4.657036 4.116036 2.420350 1.516650 0.000000 11 O 5.206301 4.728241 2.377151 2.377151 1.392862 12 C 4.657036 4.116036 1.516650 2.420350 2.306746 13 O 5.436630 4.979555 2.454734 3.597849 3.432440 14 O 5.436630 4.979555 3.597849 2.454734 1.197503 15 H 3.843634 2.642761 2.228612 1.093896 2.141463 16 H 3.843634 2.642761 1.093896 2.228612 3.197556 17 H 2.679013 2.713889 2.249486 3.425524 4.428933 18 H 3.533604 4.357598 3.248029 3.827901 4.080158 19 H 3.533604 4.357598 3.827901 3.248029 3.242085 20 H 2.679013 2.713889 3.425524 2.249486 3.103852 11 12 13 14 15 11 O 0.000000 12 C 1.392862 0.000000 13 O 2.260816 1.197503 0.000000 14 O 2.260816 3.432440 4.485813 0.000000 15 H 3.122714 3.197556 4.333615 2.795588 0.000000 16 H 3.122714 2.141463 2.795588 4.333615 2.444352 17 H 4.237202 3.103852 3.384289 5.555541 4.100798 18 H 3.753896 3.242085 3.516653 4.929536 4.880937 19 H 3.753896 4.080158 4.929536 3.516653 4.161839 20 H 4.237202 4.428933 5.555541 3.384289 2.497910 16 17 18 19 20 16 H 0.000000 17 H 2.497910 0.000000 18 H 4.161839 2.657479 0.000000 19 H 4.880937 4.309698 2.660272 0.000000 20 H 4.100798 4.327115 4.309698 2.657479 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 0.137625 1.378338 1.132116 2 6 0 -1.307035 1.241583 0.670523 3 6 0 -1.307035 1.241583 -0.670523 4 6 0 0.137625 1.378338 -1.132116 5 6 0 0.703060 2.273175 0.000000 6 1 0 0.266642 3.276224 0.000000 7 1 0 1.797376 2.346555 0.000000 8 6 0 0.875315 0.028315 -0.771187 9 6 0 0.875315 0.028315 0.771187 10 6 0 0.125703 -1.233527 1.153373 11 8 0 -0.278925 -1.901413 0.000000 12 6 0 0.125703 -1.233527 -1.153373 13 8 0 -0.128721 -1.660375 -2.242906 14 8 0 -0.128721 -1.660375 2.242906 15 1 0 1.871635 0.004557 1.222176 16 1 0 1.871635 0.004557 -1.222176 17 1 0 0.293485 1.696537 -2.163557 18 1 0 -2.150494 1.068385 -1.330136 19 1 0 -2.150494 1.068385 1.330136 20 1 0 0.293485 1.696537 2.163557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4338320 1.1520791 0.8209753 ********************************************************************** 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 -- -19.21752 -19.15895 -19.15895 -10.33525 -10.33523 Alpha occ. eigenvalues -- -10.23025 -10.23005 -10.22556 -10.22554 -10.21047 Alpha occ. eigenvalues -- -10.20516 -10.20432 -1.13573 -1.07164 -1.03236 Alpha occ. eigenvalues -- -0.91409 -0.79792 -0.75650 -0.73215 -0.67840 Alpha occ. eigenvalues -- -0.62513 -0.60066 -0.56915 -0.54856 -0.54630 Alpha occ. eigenvalues -- -0.50951 -0.48007 -0.46706 -0.45756 -0.44038 Alpha occ. eigenvalues -- -0.42797 -0.41802 -0.41577 -0.39295 -0.38777 Alpha occ. eigenvalues -- -0.37483 -0.36023 -0.35948 -0.33917 -0.32760 Alpha occ. eigenvalues -- -0.30009 -0.27756 -0.26590 Alpha virt. eigenvalues -- -0.02980 -0.00760 -0.00547 0.07233 0.11341 Alpha virt. eigenvalues -- 0.11645 0.12693 0.13992 0.13996 0.14927 Alpha virt. eigenvalues -- 0.15295 0.16354 0.17069 0.17299 0.20287 Alpha virt. eigenvalues -- 0.20940 0.22089 0.24998 0.26785 0.28958 Alpha virt. eigenvalues -- 0.31236 0.33271 0.33702 0.36535 0.40838 Alpha virt. eigenvalues -- 0.44056 0.49180 0.49912 0.54261 0.54355 Alpha virt. eigenvalues -- 0.57083 0.57121 0.57525 0.59398 0.59604 Alpha virt. eigenvalues -- 0.59625 0.60663 0.63775 0.64175 0.66030 Alpha virt. eigenvalues -- 0.67606 0.68271 0.70658 0.71058 0.75962 Alpha virt. eigenvalues -- 0.76868 0.78816 0.80936 0.81132 0.81499 Alpha virt. eigenvalues -- 0.82357 0.82984 0.85037 0.86403 0.86939 Alpha virt. eigenvalues -- 0.90863 0.91852 0.93389 0.93717 0.94410 Alpha virt. eigenvalues -- 0.95130 0.97476 0.99776 1.03512 1.03613 Alpha virt. eigenvalues -- 1.05164 1.08270 1.13045 1.17837 1.19765 Alpha virt. eigenvalues -- 1.21352 1.26422 1.34682 1.34925 1.36476 Alpha virt. eigenvalues -- 1.38789 1.41064 1.44728 1.48142 1.50834 Alpha virt. eigenvalues -- 1.56383 1.56507 1.60322 1.63702 1.66313 Alpha virt. eigenvalues -- 1.68487 1.68660 1.71442 1.74706 1.75488 Alpha virt. eigenvalues -- 1.75739 1.77669 1.80290 1.81572 1.81678 Alpha virt. eigenvalues -- 1.82987 1.85202 1.85871 1.89962 1.90363 Alpha virt. eigenvalues -- 1.94091 1.97136 2.00230 2.00487 2.02685 Alpha virt. eigenvalues -- 2.04903 2.08254 2.12437 2.14285 2.17195 Alpha virt. eigenvalues -- 2.17616 2.19861 2.21976 2.25361 2.29157 Alpha virt. eigenvalues -- 2.29724 2.37193 2.42547 2.44005 2.44563 Alpha virt. eigenvalues -- 2.44857 2.47591 2.48098 2.49702 2.58219 Alpha virt. eigenvalues -- 2.61609 2.62136 2.66648 2.69504 2.71655 Alpha virt. eigenvalues -- 2.72122 2.72844 2.77287 2.81533 2.83193 Alpha virt. eigenvalues -- 2.85721 2.90536 2.98135 2.99145 3.14373 Alpha virt. eigenvalues -- 3.21546 4.03201 4.05300 4.15469 4.22611 Alpha virt. eigenvalues -- 4.34295 4.40566 4.41365 4.50342 4.56470 Alpha virt. eigenvalues -- 4.69948 4.74828 4.91611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995428 0.384575 -0.065399 -0.039797 0.358464 -0.029903 2 C 0.384575 4.968529 0.655466 -0.065399 -0.065782 0.000603 3 C -0.065399 0.655466 4.968529 0.384575 -0.065782 0.000603 4 C -0.039797 -0.065399 0.384575 4.995428 0.358464 -0.029903 5 C 0.358464 -0.065782 -0.065782 0.358464 5.148933 0.365610 6 H -0.029903 0.000603 0.000603 -0.029903 0.365610 0.552500 7 H -0.038115 0.006240 0.006240 -0.038115 0.360822 -0.030028 8 C -0.061421 -0.034179 -0.031604 0.328597 -0.071346 0.006027 9 C 0.328597 -0.031604 -0.034179 -0.061421 -0.071346 0.006027 10 C -0.027314 -0.000659 0.001654 0.000881 0.004397 -0.000087 11 O -0.000138 -0.000043 -0.000043 -0.000138 -0.000149 0.000004 12 C 0.000881 0.001654 -0.000659 -0.027314 0.004397 -0.000087 13 O -0.000043 -0.000042 -0.000905 0.001519 0.000029 0.000000 14 O 0.001519 -0.000905 -0.000042 -0.000043 0.000029 0.000000 15 H -0.021815 0.003848 0.000983 0.002178 -0.002850 -0.000056 16 H 0.002178 0.000983 0.003848 -0.021815 -0.002850 -0.000056 17 H 0.004988 0.006645 -0.035528 0.373690 -0.031539 -0.001176 18 H 0.006148 -0.043343 0.370008 -0.042878 0.004551 0.000010 19 H -0.042878 0.370008 -0.043343 0.006148 0.004551 0.000010 20 H 0.373690 -0.035528 0.006645 0.004988 -0.031539 -0.001176 7 8 9 10 11 12 1 C -0.038115 -0.061421 0.328597 -0.027314 -0.000138 0.000881 2 C 0.006240 -0.034179 -0.031604 -0.000659 -0.000043 0.001654 3 C 0.006240 -0.031604 -0.034179 0.001654 -0.000043 -0.000659 4 C -0.038115 0.328597 -0.061421 0.000881 -0.000138 -0.027314 5 C 0.360822 -0.071346 -0.071346 0.004397 -0.000149 0.004397 6 H -0.030028 0.006027 0.006027 -0.000087 0.000004 -0.000087 7 H 0.594408 -0.000300 -0.000300 0.000213 0.000001 0.000213 8 C -0.000300 5.460802 0.250654 -0.041210 -0.094126 0.298021 9 C -0.000300 0.250654 5.460802 0.298021 -0.094126 -0.041210 10 C 0.000213 -0.041210 0.298021 4.341877 0.213360 -0.013673 11 O 0.000001 -0.094126 -0.094126 0.213360 8.334460 0.213360 12 C 0.000213 0.298021 -0.041210 -0.013673 0.213360 4.341877 13 O 0.000000 -0.074482 0.003071 0.000071 -0.065834 0.613850 14 O 0.000000 0.003071 -0.074482 0.613850 -0.065834 0.000071 15 H 0.000998 -0.025572 0.349700 -0.024374 0.001891 0.003162 16 H 0.000998 0.349700 -0.025572 0.003162 0.001891 -0.024374 17 H -0.001480 -0.037773 0.006025 -0.000051 -0.000028 -0.000840 18 H -0.000105 0.001082 -0.000358 -0.000104 -0.000029 0.001691 19 H -0.000105 -0.000358 0.001082 0.001691 -0.000029 -0.000104 20 H -0.001480 0.006025 -0.037773 -0.000840 -0.000028 -0.000051 13 14 15 16 17 18 1 C -0.000043 0.001519 -0.021815 0.002178 0.004988 0.006148 2 C -0.000042 -0.000905 0.003848 0.000983 0.006645 -0.043343 3 C -0.000905 -0.000042 0.000983 0.003848 -0.035528 0.370008 4 C 0.001519 -0.000043 0.002178 -0.021815 0.373690 -0.042878 5 C 0.000029 0.000029 -0.002850 -0.002850 -0.031539 0.004551 6 H 0.000000 0.000000 -0.000056 -0.000056 -0.001176 0.000010 7 H 0.000000 0.000000 0.000998 0.000998 -0.001480 -0.000105 8 C -0.074482 0.003071 -0.025572 0.349700 -0.037773 0.001082 9 C 0.003071 -0.074482 0.349700 -0.025572 0.006025 -0.000358 10 C 0.000071 0.613850 -0.024374 0.003162 -0.000051 -0.000104 11 O -0.065834 -0.065834 0.001891 0.001891 -0.000028 -0.000029 12 C 0.613850 0.000071 0.003162 -0.024374 -0.000840 0.001691 13 O 7.954723 -0.000029 -0.000036 -0.000695 0.000929 -0.000033 14 O -0.000029 7.954723 -0.000695 -0.000036 0.000001 0.000000 15 H -0.000036 -0.000695 0.534578 -0.004208 -0.000104 0.000017 16 H -0.000695 -0.000036 -0.004208 0.534578 -0.003138 -0.000128 17 H 0.000929 0.000001 -0.000104 -0.003138 0.573002 -0.002357 18 H -0.000033 0.000000 0.000017 -0.000128 -0.002357 0.553953 19 H 0.000000 -0.000033 -0.000128 0.000017 -0.000112 -0.003927 20 H 0.000001 0.000929 -0.003138 -0.000104 -0.000151 -0.000112 19 20 1 C -0.042878 0.373690 2 C 0.370008 -0.035528 3 C -0.043343 0.006645 4 C 0.006148 0.004988 5 C 0.004551 -0.031539 6 H 0.000010 -0.001176 7 H -0.000105 -0.001480 8 C -0.000358 0.006025 9 C 0.001082 -0.037773 10 C 0.001691 -0.000840 11 O -0.000029 -0.000028 12 C -0.000104 -0.000051 13 O 0.000000 0.000001 14 O -0.000033 0.000929 15 H -0.000128 -0.003138 16 H 0.000017 -0.000104 17 H -0.000112 -0.000151 18 H -0.003927 -0.000112 19 H 0.553953 -0.002357 20 H -0.002357 0.573002 Mulliken charges: 1 1 C -0.129646 2 C -0.121068 3 C -0.121068 4 C -0.129646 5 C -0.267062 6 H 0.161080 7 H 0.139895 8 C -0.231607 9 C -0.231607 10 C 0.629137 11 O -0.444421 12 C 0.629137 13 O -0.432092 14 O -0.432092 15 H 0.185621 16 H 0.185621 17 H 0.148997 18 H 0.155913 19 H 0.155913 20 H 0.148997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019351 2 C 0.034845 3 C 0.034845 4 C 0.019351 5 C 0.033912 8 C -0.045986 9 C -0.045986 10 C 0.629137 11 O -0.444421 12 C 0.629137 13 O -0.432092 14 O -0.432092 Electronic spatial extent (au): = 1521.8408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8944 Y= 4.4183 Z= 0.0000 Tot= 4.8073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3031 YY= -74.1020 ZZ= -76.5268 XY= -2.1770 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6742 YY= -3.1247 ZZ= -5.5495 XY= -2.1770 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1323 YYY= -1.6661 ZZZ= 0.0000 XYY= 7.5792 XXY= -6.2652 XXZ= 0.0000 XZZ= 1.3576 YZZ= 21.6161 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.4704 YYYY= -944.5954 ZZZZ= -745.6211 XXXY= 1.6154 XXXZ= 0.0000 YYYX= 1.1544 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.4669 XXZZ= -152.0465 YYZZ= -300.0006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.0630 N-N= 7.204462379797D+02 E-N=-2.777438530169D+03 KE= 5.682949412412D+02 Symmetry A' KE= 3.398540141370D+02 Symmetry A" KE= 2.284409271043D+02 B after Tr= 0.000072 0.006107 -0.000227 Rot= 1.000000 0.000237 0.000000 0.000076 Ang= 0.03 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 C,9,B9,8,A8,4,D7,0 O,10,B10,9,A9,8,D8,0 C,8,B11,4,A10,3,D9,0 O,12,B12,8,A11,4,D10,0 O,10,B13,9,A12,8,D11,0 H,9,B14,8,A13,4,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=1.52276542 B2=1.34104508 B3=1.52276542 B4=1.54988301 B5=1.09387773 B6=1.0967735 B7=1.58019551 B8=1.54237357 B9=1.51665033 B10=1.39286215 B11=1.51665033 B12=1.1975033 B13=1.1975033 B14=1.09389636 B15=1.09389636 B16=1.09060255 B17=1.08467037 B18=1.08467037 B19=1.09060255 A1=107.6456042 A2=107.6456042 A3=100.16836694 A4=112.5733719 A5=113.74303182 A6=107.27316765 A7=103.20336331 A8=104.59551248 A9=109.50332477 A10=114.99321292 A11=129.11256133 A12=129.11256133 A13=114.34801346 A14=110.46160129 A15=116.64545544 A16=127.45395297 A17=127.45395297 A18=116.64545544 D1=0. D2=33.3005422 D3=66.39669563 D4=-168.06597493 D5=69.51771272 D6=-66.48326297 D7=120.63364839 D8=-0.29495766 D9=46.77924408 D10=67.509863 D11=-179.9549416 D12=-120.01937905 D13=170.865249 D14=-161.94612203 D15=173.80364332 D16=-173.80364332 D17=161.94612203 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\26-Nov-201 6\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H8O3 endo product \\0,1\C,-0.0059622176,-0.043973343,0.0066416507\C,-0.0077216719,-0.025 4262451,1.5292930996\C,1.2697466239,-0.0254262443,1.9373086262\C,2.150 9263995,-0.0439733417,0.6955386259\C,1.2661354677,-0.8897455415,-0.255 2251422\H,1.1586710136,-1.9250290943,0.081238607\H,1.5997951246,-0.873 6859262,-1.2998903709\C,1.9973255077,1.3616854617,-0.0098321547\C,0.52 80733873,1.3616854608,-0.4791022567\C,-0.0945984889,2.5582285222,0.214 289882\O,0.8648327549,3.1909121109,1.0012257919\C,2.1027882197,2.55822 85235,0.9161216988\O,3.0529318144,2.9629185205,1.5223125119\O,-1.22021 58921,2.962918518,0.1574953831\H,0.3999991577,1.4665723281,-1.56040007 79\H,2.7284686444,1.4665723295,-0.8167012269\H,3.188622408,-0.34841011 38,0.8366738851\H,1.6380239886,0.078446444,2.9522431364\H,-0.896129241 3,0.0784464425,2.1428501613\H,-0.9333506449,-0.3484101163,-0.479858988 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-573.4248582\RMSD=4.785e-09\R MSF=2.953e-05\Dipole=0.2691141,-1.6717717,-0.8425776\Quadrupole=-3.176 7324,-2.0019152,5.1786476,0.7027126,-2.9718196,-2.2001445\PG=CS [SG(C1 H2O1),X(C8H6O2)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 13 minutes 45.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 26 11:38:26 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-13362/41261/Gau-10041.chk" ------------------- C9H8O3 endo product ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0061614987,-0.0441014987,0.0072655826 C,0,-0.007920953,-0.0255544008,1.5299170315 C,0,1.2695473428,-0.0255544,1.9379325581 C,0,2.1507271184,-0.0441014974,0.6961625578 C,0,1.2659361866,-0.8898736972,-0.2546012103 H,0,1.1584717325,-1.92515725,0.0818625389 H,0,1.5995958435,-0.873814082,-1.299266439 C,0,1.9971262266,1.3615573059,-0.0092082228 C,0,0.5278741062,1.3615573051,-0.4784783248 C,0,-0.09479777,2.5581003665,0.2149138139 O,0,0.8646334738,3.1907839552,1.0018497238 C,0,2.1025889386,2.5581003678,0.9167456307 O,0,3.0527325333,2.9627903648,1.5229364438 O,0,-1.2204151732,2.9627903623,0.158119315 H,0,0.3997998766,1.4664441724,-1.559776146 H,0,2.7282693633,1.4664441738,-0.816077295 H,0,3.1884231269,-0.3485382696,0.837297817 H,0,1.6378247075,0.0783182883,2.9528670683 H,0,-0.8963285224,0.0783182868,2.1434740932 H,0,-0.933549926,-0.348538272,-0.4792350561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5499 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5802 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.341 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0847 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5228 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5499 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5802 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5424 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.5167 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.5167 calculate D2E/DX2 analytically ! ! R18 R(9,15) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(10,14) 1.1975 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1975 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 100.1684 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 107.2732 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 116.6455 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 98.9809 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 118.0497 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 113.4887 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6456 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.5923 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 127.454 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.6456 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 127.454 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 124.5923 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 100.1684 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 107.2732 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 116.6455 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 98.9809 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 118.0497 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 113.4887 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 93.8487 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 112.5734 calculate D2E/DX2 analytically ! ! A21 A(1,5,7) 113.743 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5734 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 113.743 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 109.6771 calculate D2E/DX2 analytically ! ! A25 A(4,8,9) 103.2034 calculate D2E/DX2 analytically ! ! A26 A(4,8,12) 114.9932 calculate D2E/DX2 analytically ! ! A27 A(4,8,16) 110.4616 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 104.5955 calculate D2E/DX2 analytically ! ! A29 A(9,8,16) 114.348 calculate D2E/DX2 analytically ! ! A30 A(12,8,16) 109.1599 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 103.2034 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 114.9932 calculate D2E/DX2 analytically ! ! A33 A(1,9,15) 110.4616 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 104.5955 calculate D2E/DX2 analytically ! ! A35 A(8,9,15) 114.348 calculate D2E/DX2 analytically ! ! A36 A(10,9,15) 109.1599 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 109.5033 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 129.1126 calculate D2E/DX2 analytically ! ! A39 A(11,10,14) 121.3832 calculate D2E/DX2 analytically ! ! A40 A(10,11,12) 111.7999 calculate D2E/DX2 analytically ! ! A41 A(8,12,11) 109.5033 calculate D2E/DX2 analytically ! ! A42 A(8,12,13) 129.1126 calculate D2E/DX2 analytically ! ! A43 A(11,12,13) 121.3832 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 33.3005 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,19) -152.6739 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -69.5177 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,19) 104.5078 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 161.9461 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -24.0283 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -50.0024 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 66.3967 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) -168.066 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) 59.4945 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,6) 175.8936 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,7) -58.569 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -177.7245 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) -61.3254 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) 64.212 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,8) 66.4833 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,10) -46.7792 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,15) -170.8652 calculate D2E/DX2 analytically ! ! D19 D(5,1,9,8) -37.1861 calculate D2E/DX2 analytically ! ! D20 D(5,1,9,10) -150.4486 calculate D2E/DX2 analytically ! ! D21 D(5,1,9,15) 85.4654 calculate D2E/DX2 analytically ! ! D22 D(20,1,9,8) -163.1849 calculate D2E/DX2 analytically ! ! D23 D(20,1,9,10) 83.5526 calculate D2E/DX2 analytically ! ! D24 D(20,1,9,15) -40.5334 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) 173.8036 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) -173.8036 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -33.3005 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 69.5177 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -161.9461 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) 152.6739 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,8) -104.5078 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,17) 24.0283 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) 50.0024 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,6) -66.3967 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,7) 168.066 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,1) -59.4945 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) -175.8936 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,7) 58.569 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,1) 177.7245 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,6) 61.3254 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,7) -64.212 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,9) -66.4833 calculate D2E/DX2 analytically ! ! D45 D(3,4,8,12) 46.7792 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,16) 170.8652 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,9) 37.1861 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,12) 150.4486 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,16) -85.4654 calculate D2E/DX2 analytically ! ! D50 D(17,4,8,9) 163.1849 calculate D2E/DX2 analytically ! ! D51 D(17,4,8,12) -83.5526 calculate D2E/DX2 analytically ! ! D52 D(17,4,8,16) 40.5334 calculate D2E/DX2 analytically ! ! D53 D(4,8,9,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,8,9,10) 120.6336 calculate D2E/DX2 analytically ! ! D55 D(4,8,9,15) -120.0194 calculate D2E/DX2 analytically ! ! D56 D(12,8,9,1) -120.6336 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,15) 119.347 calculate D2E/DX2 analytically ! ! D59 D(16,8,9,1) 120.0194 calculate D2E/DX2 analytically ! ! D60 D(16,8,9,10) -119.347 calculate D2E/DX2 analytically ! ! D61 D(16,8,9,15) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,8,12,11) -112.1501 calculate D2E/DX2 analytically ! ! D63 D(4,8,12,13) 67.5099 calculate D2E/DX2 analytically ! ! D64 D(9,8,12,11) 0.295 calculate D2E/DX2 analytically ! ! D65 D(9,8,12,13) 179.9549 calculate D2E/DX2 analytically ! ! D66 D(16,8,12,11) 123.0798 calculate D2E/DX2 analytically ! ! D67 D(16,8,12,13) -57.2603 calculate D2E/DX2 analytically ! ! D68 D(1,9,10,11) 112.1501 calculate D2E/DX2 analytically ! ! D69 D(1,9,10,14) -67.5099 calculate D2E/DX2 analytically ! ! D70 D(8,9,10,11) -0.295 calculate D2E/DX2 analytically ! ! D71 D(8,9,10,14) -179.9549 calculate D2E/DX2 analytically ! ! D72 D(15,9,10,11) -123.0798 calculate D2E/DX2 analytically ! ! D73 D(15,9,10,14) 57.2603 calculate D2E/DX2 analytically ! ! D74 D(9,10,11,12) 0.5091 calculate D2E/DX2 analytically ! ! D75 D(14,10,11,12) -179.7999 calculate D2E/DX2 analytically ! ! D76 D(10,11,12,8) -0.5091 calculate D2E/DX2 analytically ! ! D77 D(10,11,12,13) 179.7999 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 -0.006161 -0.044101 0.007266 2 6 0 -0.007921 -0.025554 1.529917 3 6 0 1.269547 -0.025554 1.937933 4 6 0 2.150727 -0.044101 0.696163 5 6 0 1.265936 -0.889874 -0.254601 6 1 0 1.158472 -1.925157 0.081863 7 1 0 1.599596 -0.873814 -1.299266 8 6 0 1.997126 1.361557 -0.009208 9 6 0 0.527874 1.361557 -0.478478 10 6 0 -0.094798 2.558100 0.214914 11 8 0 0.864633 3.190784 1.001850 12 6 0 2.102589 2.558100 0.916746 13 8 0 3.052733 2.962790 1.522936 14 8 0 -1.220415 2.962790 0.158119 15 1 0 0.399800 1.466444 -1.559776 16 1 0 2.728269 1.466444 -0.816077 17 1 0 3.188423 -0.348538 0.837298 18 1 0 1.637825 0.078318 2.952867 19 1 0 -0.896329 0.078318 2.143474 20 1 0 -0.933550 -0.348538 -0.479235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522765 0.000000 3 C 2.314142 1.341045 0.000000 4 C 2.264232 2.314142 1.522765 0.000000 5 C 1.549883 2.356749 2.356749 1.549883 0.000000 6 H 2.213663 2.658162 2.658162 2.213663 1.093878 7 H 2.230225 3.362727 3.362727 2.230225 1.096774 8 C 2.447307 2.883262 2.498961 1.580196 2.379874 9 C 1.580196 2.498961 2.883262 2.447307 2.379874 10 C 2.611978 2.900354 3.391976 3.470654 3.736384 11 O 3.494562 3.374172 3.374172 3.494562 4.288529 12 C 3.470654 3.391976 2.900354 2.611978 3.736384 13 O 4.549230 4.277599 3.504594 3.246316 4.603836 14 O 3.246316 3.504594 4.277599 4.549230 4.603836 15 H 2.214085 3.455213 3.900832 3.230597 2.829471 16 H 3.230597 3.900832 3.455213 2.214085 2.829471 17 H 3.314665 3.286435 2.235576 1.090603 2.276235 18 H 3.375536 2.178085 1.084670 2.317492 3.370986 19 H 2.317492 1.084670 2.178085 3.375536 3.370986 20 H 1.090603 2.235576 3.286435 3.314665 2.276235 6 7 8 9 10 6 H 0.000000 7 H 1.790930 0.000000 8 C 3.393247 2.611353 0.000000 9 C 3.393247 2.611353 1.542374 0.000000 10 C 4.657036 4.116036 2.420350 1.516650 0.000000 11 O 5.206301 4.728241 2.377151 2.377151 1.392862 12 C 4.657036 4.116036 1.516650 2.420350 2.306746 13 O 5.436630 4.979555 2.454734 3.597849 3.432440 14 O 5.436630 4.979555 3.597849 2.454734 1.197503 15 H 3.843634 2.642761 2.228612 1.093896 2.141463 16 H 3.843634 2.642761 1.093896 2.228612 3.197556 17 H 2.679013 2.713889 2.249486 3.425524 4.428933 18 H 3.533604 4.357598 3.248029 3.827901 4.080158 19 H 3.533604 4.357598 3.827901 3.248029 3.242085 20 H 2.679013 2.713889 3.425524 2.249486 3.103852 11 12 13 14 15 11 O 0.000000 12 C 1.392862 0.000000 13 O 2.260816 1.197503 0.000000 14 O 2.260816 3.432440 4.485813 0.000000 15 H 3.122714 3.197556 4.333615 2.795588 0.000000 16 H 3.122714 2.141463 2.795588 4.333615 2.444352 17 H 4.237202 3.103852 3.384289 5.555541 4.100798 18 H 3.753896 3.242085 3.516653 4.929536 4.880937 19 H 3.753896 4.080158 4.929536 3.516653 4.161839 20 H 4.237202 4.428933 5.555541 3.384289 2.497910 16 17 18 19 20 16 H 0.000000 17 H 2.497910 0.000000 18 H 4.161839 2.657479 0.000000 19 H 4.880937 4.309698 2.660272 0.000000 20 H 4.100798 4.327115 4.309698 2.657479 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 0.137625 1.378338 1.132116 2 6 0 -1.307035 1.241583 0.670523 3 6 0 -1.307035 1.241583 -0.670523 4 6 0 0.137625 1.378338 -1.132116 5 6 0 0.703060 2.273175 0.000000 6 1 0 0.266642 3.276224 0.000000 7 1 0 1.797376 2.346555 0.000000 8 6 0 0.875315 0.028315 -0.771187 9 6 0 0.875315 0.028315 0.771187 10 6 0 0.125703 -1.233527 1.153373 11 8 0 -0.278925 -1.901413 0.000000 12 6 0 0.125703 -1.233527 -1.153373 13 8 0 -0.128721 -1.660375 -2.242906 14 8 0 -0.128721 -1.660375 2.242906 15 1 0 1.871635 0.004557 1.222176 16 1 0 1.871635 0.004557 -1.222176 17 1 0 0.293485 1.696537 -2.163557 18 1 0 -2.150494 1.068385 -1.330136 19 1 0 -2.150494 1.068385 1.330136 20 1 0 0.293485 1.696537 2.163557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4338320 1.1520791 0.8209753 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 720.4462379797 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= 6.03D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/41261/Gau-10041.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) = -573.424858240 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 5.13D+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= 2.65D+01 1.06D+00. 39 vectors produced by pass 2 Test12= 1.69D-14 2.56D-09 XBig12= 7.71D-01 1.36D-01. 39 vectors produced by pass 3 Test12= 1.69D-14 2.56D-09 XBig12= 8.99D-03 1.92D-02. 39 vectors produced by pass 4 Test12= 1.69D-14 2.56D-09 XBig12= 3.88D-05 1.08D-03. 39 vectors produced by pass 5 Test12= 1.69D-14 2.56D-09 XBig12= 8.10D-08 2.96D-05. 21 vectors produced by pass 6 Test12= 1.69D-14 2.56D-09 XBig12= 1.00D-10 1.04D-06. 3 vectors produced by pass 7 Test12= 1.69D-14 2.56D-09 XBig12= 1.19D-13 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 258 with 39 vectors. Isotropic polarizability for W= 0.000000 85.75 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 -- -19.21752 -19.15895 -19.15895 -10.33525 -10.33523 Alpha occ. eigenvalues -- -10.23025 -10.23005 -10.22556 -10.22554 -10.21047 Alpha occ. eigenvalues -- -10.20516 -10.20432 -1.13573 -1.07164 -1.03236 Alpha occ. eigenvalues -- -0.91409 -0.79792 -0.75650 -0.73215 -0.67840 Alpha occ. eigenvalues -- -0.62513 -0.60066 -0.56915 -0.54856 -0.54630 Alpha occ. eigenvalues -- -0.50951 -0.48007 -0.46706 -0.45756 -0.44038 Alpha occ. eigenvalues -- -0.42797 -0.41802 -0.41577 -0.39295 -0.38777 Alpha occ. eigenvalues -- -0.37483 -0.36023 -0.35948 -0.33917 -0.32760 Alpha occ. eigenvalues -- -0.30009 -0.27756 -0.26590 Alpha virt. eigenvalues -- -0.02980 -0.00760 -0.00547 0.07233 0.11341 Alpha virt. eigenvalues -- 0.11645 0.12693 0.13992 0.13996 0.14927 Alpha virt. eigenvalues -- 0.15295 0.16354 0.17069 0.17299 0.20287 Alpha virt. eigenvalues -- 0.20940 0.22089 0.24998 0.26785 0.28958 Alpha virt. eigenvalues -- 0.31236 0.33271 0.33702 0.36535 0.40838 Alpha virt. eigenvalues -- 0.44056 0.49180 0.49912 0.54261 0.54355 Alpha virt. eigenvalues -- 0.57083 0.57121 0.57525 0.59398 0.59604 Alpha virt. eigenvalues -- 0.59625 0.60663 0.63775 0.64175 0.66030 Alpha virt. eigenvalues -- 0.67606 0.68271 0.70658 0.71058 0.75962 Alpha virt. eigenvalues -- 0.76868 0.78816 0.80936 0.81132 0.81499 Alpha virt. eigenvalues -- 0.82357 0.82984 0.85037 0.86403 0.86939 Alpha virt. eigenvalues -- 0.90863 0.91852 0.93389 0.93717 0.94410 Alpha virt. eigenvalues -- 0.95130 0.97476 0.99776 1.03512 1.03613 Alpha virt. eigenvalues -- 1.05164 1.08270 1.13045 1.17837 1.19765 Alpha virt. eigenvalues -- 1.21352 1.26422 1.34682 1.34925 1.36476 Alpha virt. eigenvalues -- 1.38789 1.41064 1.44728 1.48142 1.50834 Alpha virt. eigenvalues -- 1.56383 1.56507 1.60322 1.63702 1.66313 Alpha virt. eigenvalues -- 1.68487 1.68660 1.71442 1.74706 1.75488 Alpha virt. eigenvalues -- 1.75739 1.77669 1.80290 1.81572 1.81678 Alpha virt. eigenvalues -- 1.82987 1.85202 1.85871 1.89962 1.90363 Alpha virt. eigenvalues -- 1.94091 1.97136 2.00230 2.00487 2.02685 Alpha virt. eigenvalues -- 2.04903 2.08254 2.12437 2.14285 2.17195 Alpha virt. eigenvalues -- 2.17616 2.19862 2.21976 2.25361 2.29157 Alpha virt. eigenvalues -- 2.29724 2.37193 2.42547 2.44005 2.44563 Alpha virt. eigenvalues -- 2.44857 2.47591 2.48098 2.49702 2.58219 Alpha virt. eigenvalues -- 2.61609 2.62136 2.66648 2.69504 2.71655 Alpha virt. eigenvalues -- 2.72122 2.72844 2.77287 2.81533 2.83193 Alpha virt. eigenvalues -- 2.85721 2.90536 2.98135 2.99145 3.14373 Alpha virt. eigenvalues -- 3.21546 4.03201 4.05300 4.15469 4.22611 Alpha virt. eigenvalues -- 4.34295 4.40566 4.41365 4.50342 4.56470 Alpha virt. eigenvalues -- 4.69948 4.74828 4.91611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995428 0.384575 -0.065399 -0.039797 0.358464 -0.029903 2 C 0.384575 4.968529 0.655466 -0.065399 -0.065782 0.000603 3 C -0.065399 0.655466 4.968529 0.384575 -0.065782 0.000603 4 C -0.039797 -0.065399 0.384575 4.995428 0.358464 -0.029903 5 C 0.358464 -0.065782 -0.065782 0.358464 5.148933 0.365610 6 H -0.029903 0.000603 0.000603 -0.029903 0.365610 0.552500 7 H -0.038115 0.006240 0.006240 -0.038115 0.360822 -0.030028 8 C -0.061421 -0.034179 -0.031604 0.328597 -0.071346 0.006027 9 C 0.328597 -0.031604 -0.034179 -0.061421 -0.071346 0.006027 10 C -0.027314 -0.000659 0.001654 0.000881 0.004397 -0.000087 11 O -0.000138 -0.000043 -0.000043 -0.000138 -0.000149 0.000004 12 C 0.000881 0.001654 -0.000659 -0.027314 0.004397 -0.000087 13 O -0.000043 -0.000042 -0.000905 0.001519 0.000029 0.000000 14 O 0.001519 -0.000905 -0.000042 -0.000043 0.000029 0.000000 15 H -0.021815 0.003848 0.000983 0.002178 -0.002850 -0.000056 16 H 0.002178 0.000983 0.003848 -0.021815 -0.002850 -0.000056 17 H 0.004988 0.006645 -0.035528 0.373690 -0.031539 -0.001176 18 H 0.006148 -0.043343 0.370008 -0.042878 0.004551 0.000010 19 H -0.042878 0.370008 -0.043343 0.006148 0.004551 0.000010 20 H 0.373690 -0.035528 0.006645 0.004988 -0.031539 -0.001176 7 8 9 10 11 12 1 C -0.038115 -0.061421 0.328597 -0.027314 -0.000138 0.000881 2 C 0.006240 -0.034179 -0.031604 -0.000659 -0.000043 0.001654 3 C 0.006240 -0.031604 -0.034179 0.001654 -0.000043 -0.000659 4 C -0.038115 0.328597 -0.061421 0.000881 -0.000138 -0.027314 5 C 0.360822 -0.071346 -0.071346 0.004397 -0.000149 0.004397 6 H -0.030028 0.006027 0.006027 -0.000087 0.000004 -0.000087 7 H 0.594408 -0.000300 -0.000300 0.000213 0.000001 0.000213 8 C -0.000300 5.460802 0.250654 -0.041210 -0.094126 0.298021 9 C -0.000300 0.250654 5.460802 0.298021 -0.094126 -0.041210 10 C 0.000213 -0.041210 0.298021 4.341877 0.213360 -0.013673 11 O 0.000001 -0.094126 -0.094126 0.213360 8.334460 0.213360 12 C 0.000213 0.298021 -0.041210 -0.013673 0.213360 4.341877 13 O 0.000000 -0.074482 0.003071 0.000071 -0.065834 0.613850 14 O 0.000000 0.003071 -0.074482 0.613850 -0.065834 0.000071 15 H 0.000998 -0.025572 0.349700 -0.024374 0.001891 0.003162 16 H 0.000998 0.349700 -0.025572 0.003162 0.001891 -0.024374 17 H -0.001480 -0.037773 0.006025 -0.000051 -0.000028 -0.000840 18 H -0.000105 0.001082 -0.000358 -0.000104 -0.000029 0.001691 19 H -0.000105 -0.000358 0.001082 0.001691 -0.000029 -0.000104 20 H -0.001480 0.006025 -0.037773 -0.000840 -0.000028 -0.000051 13 14 15 16 17 18 1 C -0.000043 0.001519 -0.021815 0.002178 0.004988 0.006148 2 C -0.000042 -0.000905 0.003848 0.000983 0.006645 -0.043343 3 C -0.000905 -0.000042 0.000983 0.003848 -0.035528 0.370008 4 C 0.001519 -0.000043 0.002178 -0.021815 0.373690 -0.042878 5 C 0.000029 0.000029 -0.002850 -0.002850 -0.031539 0.004551 6 H 0.000000 0.000000 -0.000056 -0.000056 -0.001176 0.000010 7 H 0.000000 0.000000 0.000998 0.000998 -0.001480 -0.000105 8 C -0.074482 0.003071 -0.025572 0.349700 -0.037773 0.001082 9 C 0.003071 -0.074482 0.349700 -0.025572 0.006025 -0.000358 10 C 0.000071 0.613850 -0.024374 0.003162 -0.000051 -0.000104 11 O -0.065834 -0.065834 0.001891 0.001891 -0.000028 -0.000029 12 C 0.613850 0.000071 0.003162 -0.024374 -0.000840 0.001691 13 O 7.954723 -0.000029 -0.000036 -0.000695 0.000929 -0.000033 14 O -0.000029 7.954723 -0.000695 -0.000036 0.000001 0.000000 15 H -0.000036 -0.000695 0.534578 -0.004208 -0.000104 0.000017 16 H -0.000695 -0.000036 -0.004208 0.534578 -0.003138 -0.000128 17 H 0.000929 0.000001 -0.000104 -0.003138 0.573002 -0.002357 18 H -0.000033 0.000000 0.000017 -0.000128 -0.002357 0.553953 19 H 0.000000 -0.000033 -0.000128 0.000017 -0.000112 -0.003927 20 H 0.000001 0.000929 -0.003138 -0.000104 -0.000151 -0.000112 19 20 1 C -0.042878 0.373690 2 C 0.370008 -0.035528 3 C -0.043343 0.006645 4 C 0.006148 0.004988 5 C 0.004551 -0.031539 6 H 0.000010 -0.001176 7 H -0.000105 -0.001480 8 C -0.000358 0.006025 9 C 0.001082 -0.037773 10 C 0.001691 -0.000840 11 O -0.000029 -0.000028 12 C -0.000104 -0.000051 13 O 0.000000 0.000001 14 O -0.000033 0.000929 15 H -0.000128 -0.003138 16 H 0.000017 -0.000104 17 H -0.000112 -0.000151 18 H -0.003927 -0.000112 19 H 0.553953 -0.002357 20 H -0.002357 0.573002 Mulliken charges: 1 1 C -0.129646 2 C -0.121068 3 C -0.121068 4 C -0.129646 5 C -0.267062 6 H 0.161080 7 H 0.139895 8 C -0.231607 9 C -0.231607 10 C 0.629136 11 O -0.444421 12 C 0.629136 13 O -0.432092 14 O -0.432092 15 H 0.185621 16 H 0.185621 17 H 0.148997 18 H 0.155913 19 H 0.155913 20 H 0.148997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019351 2 C 0.034845 3 C 0.034845 4 C 0.019351 5 C 0.033912 8 C -0.045986 9 C -0.045986 10 C 0.629136 11 O -0.444421 12 C 0.629136 13 O -0.432092 14 O -0.432092 APT charges: 1 1 C 0.137995 2 C -0.057832 3 C -0.057832 4 C 0.137995 5 C 0.071537 6 H -0.023539 7 H -0.025936 8 C -0.094316 9 C -0.094316 10 C 1.100440 11 O -0.863592 12 C 1.100440 13 O -0.688470 14 O -0.688470 15 H -0.000037 16 H -0.000037 17 H -0.024363 18 H 0.047347 19 H 0.047347 20 H -0.024363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.113632 2 C -0.010484 3 C -0.010484 4 C 0.113632 5 C 0.022062 8 C -0.094353 9 C -0.094353 10 C 1.100440 11 O -0.863592 12 C 1.100440 13 O -0.688470 14 O -0.688470 Electronic spatial extent (au): = 1521.8408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8944 Y= 4.4183 Z= 0.0000 Tot= 4.8073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3031 YY= -74.1020 ZZ= -76.5268 XY= -2.1770 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6742 YY= -3.1247 ZZ= -5.5495 XY= -2.1770 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1323 YYY= -1.6661 ZZZ= 0.0000 XYY= 7.5792 XXY= -6.2652 XXZ= 0.0000 XZZ= 1.3576 YZZ= 21.6161 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.4704 YYYY= -944.5954 ZZZZ= -745.6211 XXXY= 1.6154 XXXZ= 0.0000 YYYX= 1.1544 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.4669 XXZZ= -152.0465 YYZZ= -300.0006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.0630 N-N= 7.204462379797D+02 E-N=-2.777438526937D+03 KE= 5.682949402437D+02 Symmetry A' KE= 3.398540136418D+02 Symmetry A" KE= 2.284409266019D+02 Exact polarizability: 75.067 3.004 81.541 0.000 0.000 100.639 Approx polarizability: 114.499 5.436 114.237 0.000 0.000 177.662 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 --- -7.8718 -0.0006 -0.0003 0.0008 3.9570 6.3454 Low frequencies --- 71.2296 139.3456 170.4409 Diagonal vibrational polarizability: 7.5364594 12.6234433 17.1785228 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 -- 71.1980 139.3453 170.4409 Red. masses -- 5.8347 12.2433 6.5868 Frc consts -- 0.0174 0.1401 0.1127 IR Inten -- 0.1095 5.9235 1.5113 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.03 0.04 -0.05 0.00 -0.04 0.07 0.00 2 6 0.09 0.03 0.23 0.05 -0.19 0.00 -0.06 0.28 0.00 3 6 -0.09 -0.03 0.23 0.05 -0.19 0.00 -0.06 0.28 0.00 4 6 -0.15 -0.02 0.03 0.04 -0.05 0.00 -0.04 0.07 0.00 5 6 0.00 0.00 -0.07 -0.04 0.00 0.00 0.09 0.00 0.00 6 1 0.00 0.00 -0.02 -0.13 -0.04 0.00 0.22 0.06 0.00 7 1 0.00 0.00 -0.22 -0.05 0.09 0.00 0.10 -0.15 0.00 8 6 -0.04 0.01 -0.06 0.09 0.00 0.00 -0.15 0.01 0.00 9 6 0.04 -0.01 -0.06 0.09 0.00 0.00 -0.15 0.01 0.00 10 6 -0.08 0.05 -0.06 0.04 0.03 0.00 0.01 -0.09 0.01 11 8 0.00 0.00 -0.06 0.43 -0.21 0.00 0.31 -0.27 0.00 12 6 0.08 -0.05 -0.06 0.04 0.03 0.00 0.01 -0.09 -0.01 13 8 0.24 -0.15 -0.06 -0.37 0.28 0.00 -0.01 -0.10 0.00 14 8 -0.24 0.15 -0.06 -0.37 0.28 0.00 -0.01 -0.10 0.00 15 1 0.06 -0.13 -0.12 0.09 -0.01 0.00 -0.13 0.02 -0.04 16 1 -0.06 0.13 -0.12 0.09 -0.01 0.00 -0.13 0.02 0.04 17 1 -0.30 -0.03 0.00 0.01 -0.04 0.00 0.00 0.06 0.00 18 1 -0.18 -0.05 0.35 0.07 -0.29 0.00 -0.09 0.46 0.00 19 1 0.18 0.05 0.35 0.07 -0.29 0.00 -0.09 0.46 0.00 20 1 0.30 0.03 0.00 0.01 -0.04 0.00 0.00 0.06 0.00 4 5 6 A" A' A" Frequencies -- 220.3317 358.3553 416.3603 Red. masses -- 4.5888 5.8124 5.0022 Frc consts -- 0.1313 0.4398 0.5109 IR Inten -- 1.7527 5.0532 0.1292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.16 0.04 0.08 0.15 0.01 -0.10 0.09 0.10 2 6 -0.02 -0.14 -0.05 0.11 -0.07 0.00 -0.09 0.22 0.07 3 6 0.02 0.14 -0.05 0.11 -0.07 0.00 0.09 -0.22 0.07 4 6 0.04 0.16 0.04 0.08 0.15 -0.01 0.10 -0.09 0.10 5 6 0.00 0.00 0.22 -0.05 0.23 0.00 0.00 0.00 0.13 6 1 0.00 0.00 0.32 -0.25 0.14 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.29 -0.07 0.45 0.00 0.00 0.00 0.24 8 6 -0.06 0.03 -0.12 0.00 0.09 -0.03 0.10 -0.05 -0.01 9 6 0.06 -0.03 -0.12 0.00 0.09 0.03 -0.10 0.05 -0.01 10 6 0.06 0.03 -0.04 -0.04 0.01 0.00 -0.02 0.07 -0.11 11 8 0.00 0.00 0.02 0.07 0.06 0.00 0.00 0.00 -0.09 12 6 -0.06 -0.03 -0.04 -0.04 0.01 0.00 0.02 -0.07 -0.11 13 8 -0.01 -0.21 0.02 -0.13 -0.26 0.12 -0.11 -0.13 -0.07 14 8 0.01 0.21 0.02 -0.13 -0.26 -0.12 0.11 0.13 -0.07 15 1 0.08 0.01 -0.18 0.02 0.02 -0.02 -0.15 0.05 0.11 16 1 -0.08 -0.01 -0.18 0.02 0.02 0.02 0.15 -0.05 0.11 17 1 0.12 0.32 0.11 0.05 0.18 0.00 0.03 -0.02 0.12 18 1 0.05 0.27 -0.12 0.16 -0.34 0.01 0.19 -0.47 0.02 19 1 -0.05 -0.27 -0.12 0.16 -0.34 -0.01 -0.19 0.47 0.02 20 1 -0.12 -0.32 0.11 0.05 0.18 0.00 -0.03 0.02 0.12 7 8 9 A' A' A" Frequencies -- 431.6648 471.1322 563.4522 Red. masses -- 4.2215 2.1536 4.0688 Frc consts -- 0.4635 0.2816 0.7611 IR Inten -- 6.2763 1.3384 0.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.01 0.06 -0.02 0.00 -0.01 -0.01 0.01 2 6 0.09 -0.10 0.00 0.05 0.06 0.00 -0.04 0.18 -0.04 3 6 0.09 -0.10 0.00 0.05 0.06 0.00 0.04 -0.18 -0.04 4 6 0.04 0.10 -0.01 0.06 -0.02 0.00 0.01 0.01 0.01 5 6 0.09 0.07 0.00 -0.16 0.14 0.00 0.00 0.00 0.07 6 1 0.17 0.10 0.00 -0.60 -0.05 0.00 0.00 0.00 0.09 7 1 0.10 -0.02 0.00 -0.19 0.60 0.00 0.00 0.00 0.06 8 6 -0.18 0.02 0.02 0.03 -0.06 0.02 -0.14 0.00 -0.08 9 6 -0.18 0.02 -0.02 0.03 -0.06 -0.02 0.14 0.00 -0.08 10 6 -0.14 0.01 0.01 -0.02 -0.05 0.00 0.21 -0.07 0.06 11 8 -0.02 -0.17 0.00 -0.05 -0.10 0.00 0.00 0.00 0.06 12 6 -0.14 0.01 -0.01 -0.02 -0.05 0.00 -0.21 0.07 0.06 13 8 0.11 0.07 -0.09 0.02 0.03 -0.04 0.12 0.05 -0.01 14 8 0.11 0.07 0.09 0.02 0.03 0.04 -0.12 -0.05 -0.01 15 1 -0.15 -0.14 -0.08 0.03 -0.11 -0.01 0.23 0.22 -0.28 16 1 -0.15 -0.14 0.08 0.03 -0.11 0.01 -0.23 -0.22 -0.28 17 1 0.05 0.11 -0.01 0.07 -0.05 0.00 -0.01 0.08 0.03 18 1 0.16 -0.51 0.02 0.01 0.22 0.00 0.10 -0.40 -0.07 19 1 0.16 -0.51 -0.02 0.01 0.22 0.00 -0.10 0.40 -0.07 20 1 0.05 0.11 0.01 0.07 -0.05 0.00 0.01 -0.08 0.03 10 11 12 A" A' A' Frequencies -- 615.1693 618.8351 650.7907 Red. masses -- 4.5716 12.6388 4.1620 Frc consts -- 1.0193 2.8517 1.0386 IR Inten -- 18.2777 0.7819 13.6164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.07 0.00 -0.03 -0.01 0.07 -0.15 0.02 2 6 -0.03 -0.15 0.04 0.00 -0.01 0.00 0.06 -0.05 0.00 3 6 0.03 0.15 0.04 0.00 -0.01 0.00 0.06 -0.05 0.00 4 6 0.08 -0.14 0.07 0.00 -0.03 0.01 0.07 -0.15 -0.02 5 6 0.00 0.00 -0.06 0.01 0.00 0.00 -0.05 -0.10 0.00 6 1 0.00 0.00 -0.31 0.04 0.01 0.00 -0.28 -0.20 0.00 7 1 0.00 0.00 0.06 0.02 -0.04 0.00 -0.07 0.14 0.00 8 6 -0.10 -0.12 0.13 0.00 0.03 0.11 -0.12 0.02 -0.01 9 6 0.10 0.12 0.13 0.00 0.03 -0.11 -0.12 0.02 0.01 10 6 0.18 0.07 -0.02 -0.07 0.05 -0.42 -0.15 0.17 0.02 11 8 0.00 0.00 -0.03 -0.09 -0.23 0.00 0.18 0.13 0.00 12 6 -0.18 -0.07 -0.02 -0.07 0.05 0.42 -0.15 0.17 -0.02 13 8 0.03 -0.03 -0.12 0.09 0.11 0.44 0.05 -0.03 0.02 14 8 -0.03 0.03 -0.12 0.09 0.11 -0.44 0.05 -0.03 -0.02 15 1 0.14 0.26 0.06 -0.08 -0.18 0.06 -0.08 -0.16 -0.07 16 1 -0.14 -0.26 0.06 -0.08 -0.18 -0.06 -0.08 -0.16 0.07 17 1 0.14 -0.29 0.03 0.02 -0.10 -0.01 0.07 -0.14 -0.02 18 1 0.03 0.32 -0.01 -0.01 0.07 -0.02 -0.04 0.48 -0.01 19 1 -0.03 -0.32 -0.01 -0.01 0.07 0.02 -0.04 0.48 0.01 20 1 -0.14 0.29 0.03 0.02 -0.10 0.01 0.07 -0.14 0.02 13 14 15 A" A" A' Frequencies -- 707.5335 739.2955 746.3676 Red. masses -- 6.7079 6.4490 2.0549 Frc consts -- 1.9785 2.0767 0.6744 IR Inten -- 1.6639 7.0448 31.0876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.04 0.19 0.01 0.06 0.00 -0.03 0.06 2 6 -0.07 -0.06 0.11 0.16 0.06 -0.20 0.06 0.12 0.01 3 6 0.07 0.06 0.11 -0.16 -0.06 -0.20 0.06 0.12 -0.01 4 6 0.09 -0.02 -0.04 -0.19 -0.01 0.06 0.00 -0.03 -0.06 5 6 0.00 0.00 0.07 0.00 0.00 0.20 -0.10 -0.14 0.00 6 1 0.00 0.00 -0.09 0.00 0.00 0.41 -0.24 -0.20 0.00 7 1 0.00 0.00 0.32 0.00 0.00 -0.09 -0.12 0.02 0.00 8 6 0.06 -0.17 -0.25 -0.13 -0.07 0.10 -0.06 -0.02 0.01 9 6 -0.06 0.17 -0.25 0.13 0.07 0.10 -0.06 -0.02 -0.01 10 6 -0.09 0.24 0.09 -0.09 0.25 0.02 0.05 0.00 -0.01 11 8 0.00 0.00 0.18 0.00 0.00 0.05 0.02 0.06 0.00 12 6 0.09 -0.24 0.09 0.09 -0.25 0.02 0.05 0.00 0.01 13 8 0.03 0.15 -0.04 -0.04 0.04 -0.10 0.00 0.01 0.02 14 8 -0.03 -0.15 -0.04 0.04 -0.04 -0.10 0.00 0.01 -0.02 15 1 -0.06 0.25 -0.25 0.16 -0.18 0.03 -0.03 0.03 -0.07 16 1 0.06 -0.25 -0.25 -0.16 0.18 0.03 -0.03 0.03 0.07 17 1 -0.08 0.19 -0.01 0.08 0.02 0.12 0.12 0.01 -0.03 18 1 0.09 0.13 0.07 -0.23 -0.17 -0.08 0.10 -0.59 0.12 19 1 -0.09 -0.13 0.07 0.23 0.17 -0.08 0.10 -0.59 -0.12 20 1 0.08 -0.19 -0.01 -0.08 -0.02 0.12 0.12 0.01 0.03 16 17 18 A' A' A" Frequencies -- 800.5688 828.4289 852.3355 Red. masses -- 3.4860 3.4734 2.4569 Frc consts -- 1.3164 1.4045 1.0516 IR Inten -- 5.6564 7.5757 4.7417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.10 0.03 -0.08 -0.12 0.03 0.09 0.12 2 6 0.13 -0.08 -0.01 -0.07 0.01 -0.01 -0.10 -0.02 -0.02 3 6 0.13 -0.08 0.01 -0.07 0.01 0.01 0.10 0.02 -0.02 4 6 -0.02 -0.01 -0.10 0.03 -0.08 0.12 -0.03 -0.09 0.12 5 6 0.00 -0.03 0.00 0.16 0.19 0.00 0.00 0.00 -0.04 6 1 -0.03 -0.04 0.00 -0.06 0.09 0.00 0.00 0.00 -0.33 7 1 0.00 0.02 0.00 0.15 0.38 0.00 0.00 0.00 -0.13 8 6 -0.15 0.11 0.00 -0.13 -0.07 0.11 -0.10 0.07 -0.06 9 6 -0.15 0.11 0.00 -0.13 -0.07 -0.11 0.10 -0.07 -0.06 10 6 0.15 -0.10 -0.01 0.09 -0.03 0.00 -0.09 0.00 0.01 11 8 -0.09 0.00 0.00 0.03 0.12 0.00 0.00 0.00 -0.03 12 6 0.15 -0.10 0.01 0.09 -0.03 0.00 0.09 0.00 0.01 13 8 -0.04 0.03 0.01 -0.01 0.02 0.02 -0.02 0.01 0.04 14 8 -0.04 0.03 -0.01 -0.01 0.02 -0.02 0.02 -0.01 0.04 15 1 -0.03 0.26 -0.27 -0.07 0.04 -0.24 0.19 -0.31 -0.26 16 1 -0.03 0.26 0.27 -0.07 0.04 0.24 -0.19 0.31 -0.26 17 1 -0.07 0.01 -0.10 0.01 -0.42 0.02 -0.05 -0.11 0.11 18 1 -0.01 0.48 0.05 0.06 -0.20 -0.11 0.27 0.08 -0.25 19 1 -0.01 0.48 -0.05 0.06 -0.20 0.11 -0.27 -0.08 -0.25 20 1 -0.07 0.01 0.10 0.01 -0.42 -0.02 0.05 0.11 0.11 19 20 21 A" A' A' Frequencies -- 877.0000 921.6193 935.5115 Red. masses -- 3.9564 2.2607 3.7494 Frc consts -- 1.7929 1.1314 1.9333 IR Inten -- 0.8685 2.2638 1.1845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.22 0.02 -0.08 -0.09 0.14 0.07 -0.13 -0.08 2 6 0.17 -0.03 -0.06 0.05 0.03 -0.01 -0.06 0.03 0.00 3 6 -0.17 0.03 -0.06 0.05 0.03 0.01 -0.06 0.03 0.00 4 6 0.02 -0.22 0.02 -0.08 -0.09 -0.14 0.07 -0.13 0.08 5 6 0.00 0.00 0.18 0.06 0.15 0.00 0.06 -0.07 0.00 6 1 0.00 0.00 -0.13 0.18 0.21 0.00 -0.21 -0.19 0.00 7 1 0.00 0.00 0.43 0.07 0.02 0.00 0.04 0.20 0.00 8 6 0.05 -0.02 -0.11 0.05 0.02 -0.02 0.04 0.24 0.00 9 6 -0.05 0.02 -0.11 0.05 0.02 0.02 0.04 0.24 0.00 10 6 -0.01 -0.10 0.00 -0.04 0.02 0.01 -0.03 0.03 0.04 11 8 0.00 0.00 -0.08 0.00 -0.02 0.00 -0.09 -0.16 0.00 12 6 0.01 0.10 0.00 -0.04 0.02 -0.01 -0.03 0.03 -0.04 13 8 0.01 0.00 0.07 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 14 8 -0.01 0.00 0.07 0.01 -0.01 0.01 -0.01 -0.03 0.03 15 1 -0.01 0.03 -0.20 0.00 0.03 0.12 0.04 0.46 0.02 16 1 0.01 -0.03 -0.20 0.00 0.03 -0.12 0.04 0.46 -0.02 17 1 0.20 -0.14 0.07 -0.28 -0.41 -0.28 0.14 -0.19 0.08 18 1 -0.36 0.09 0.17 -0.06 -0.13 0.20 0.06 -0.19 -0.09 19 1 0.36 -0.09 0.17 -0.06 -0.13 -0.20 0.06 -0.19 0.09 20 1 -0.20 0.14 0.07 -0.28 -0.41 0.28 0.14 -0.19 -0.08 22 23 24 A" A" A' Frequencies -- 941.4752 951.6167 960.3803 Red. masses -- 2.8078 1.6995 3.0964 Frc consts -- 1.4664 0.9068 1.6826 IR Inten -- 92.2087 22.7831 0.4690 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.10 -0.03 0.00 0.06 -0.13 -0.01 -0.18 2 6 0.01 0.07 -0.04 0.05 -0.10 -0.01 0.18 0.03 -0.02 3 6 -0.01 -0.07 -0.04 -0.05 0.10 -0.01 0.18 0.03 0.02 4 6 -0.05 -0.03 0.10 0.03 0.00 0.06 -0.13 -0.01 0.18 5 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.10 -0.01 0.00 6 1 0.00 0.00 -0.14 0.00 0.00 -0.25 0.14 0.10 0.00 7 1 0.00 0.00 -0.34 0.00 0.00 -0.13 -0.08 -0.33 0.00 8 6 0.11 0.01 -0.03 0.02 0.03 -0.01 0.01 -0.01 0.06 9 6 -0.11 -0.01 -0.03 -0.02 -0.03 -0.01 0.01 -0.01 -0.06 10 6 0.06 -0.05 -0.07 0.00 -0.01 -0.03 -0.02 0.02 0.01 11 8 0.00 0.00 0.22 0.00 0.00 0.11 0.01 -0.01 0.00 12 6 -0.06 0.05 -0.07 0.00 0.01 -0.03 -0.02 0.02 -0.01 13 8 0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 -0.01 -0.01 14 8 -0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 -0.01 0.01 15 1 -0.15 -0.07 0.04 -0.03 -0.06 0.00 -0.09 0.23 0.16 16 1 0.15 0.07 0.04 0.03 0.06 0.00 -0.09 0.23 -0.16 17 1 -0.04 0.12 0.15 0.15 0.10 0.10 -0.29 -0.14 0.13 18 1 -0.07 0.52 -0.13 0.02 -0.62 0.07 0.32 0.06 -0.14 19 1 0.07 -0.52 -0.13 -0.02 0.62 0.07 0.32 0.06 0.14 20 1 0.04 -0.12 0.15 -0.15 -0.10 0.10 -0.29 -0.14 -0.13 25 26 27 A" A" A' Frequencies -- 966.0494 995.2488 995.7462 Red. masses -- 2.7276 1.8699 1.7439 Frc consts -- 1.4998 1.0913 1.0187 IR Inten -- 88.1032 0.6441 0.6637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.11 0.11 0.05 -0.02 0.02 0.01 0.02 2 6 -0.02 0.02 0.04 -0.06 -0.08 -0.02 -0.01 0.00 0.01 3 6 0.02 -0.02 0.04 0.06 0.08 -0.02 -0.01 0.00 -0.01 4 6 0.06 -0.04 -0.11 -0.11 -0.05 -0.02 0.02 0.01 -0.02 5 6 0.00 0.00 0.07 0.00 0.00 0.08 -0.11 0.02 0.00 6 1 0.00 0.00 0.11 0.00 0.00 0.45 0.30 0.20 0.00 7 1 0.00 0.00 0.56 0.00 0.00 0.07 -0.08 -0.40 0.00 8 6 -0.08 0.12 0.03 0.07 -0.04 0.00 0.03 0.01 0.15 9 6 0.08 -0.12 0.03 -0.07 0.04 0.00 0.03 0.01 -0.15 10 6 -0.04 -0.01 -0.07 0.04 -0.04 -0.01 -0.02 0.03 0.02 11 8 0.00 0.00 0.19 0.00 0.00 0.02 0.00 -0.02 0.00 12 6 0.04 0.01 -0.07 -0.04 0.04 -0.01 -0.02 0.03 -0.02 13 8 -0.01 0.00 -0.05 0.01 -0.01 0.00 -0.01 -0.02 -0.01 14 8 0.01 0.00 -0.05 -0.01 0.01 0.00 -0.01 -0.02 0.01 15 1 0.09 -0.28 0.00 -0.08 0.01 0.01 0.17 -0.02 -0.46 16 1 -0.09 0.28 0.00 0.08 -0.01 0.01 0.17 -0.02 0.46 17 1 0.04 -0.35 -0.21 -0.38 -0.24 -0.12 0.21 -0.12 -0.03 18 1 -0.04 0.06 0.09 0.24 -0.22 -0.17 -0.09 0.02 0.09 19 1 0.04 -0.06 0.09 -0.24 0.22 -0.17 -0.09 0.02 -0.09 20 1 -0.04 0.35 -0.21 0.38 0.24 -0.12 0.21 -0.12 0.03 28 29 30 A' A" A' Frequencies -- 1075.9873 1105.2100 1123.7746 Red. masses -- 1.7014 3.4400 1.1949 Frc consts -- 1.1606 2.4757 0.8891 IR Inten -- 9.9611 149.2091 4.3923 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.03 0.02 -0.03 -0.01 -0.02 0.02 -0.04 2 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.03 -0.02 -0.03 3 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.03 -0.02 0.03 4 6 0.07 -0.05 0.03 -0.02 0.03 -0.01 -0.02 0.02 0.04 5 6 -0.12 0.10 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 6 1 0.35 0.30 0.00 0.00 0.00 -0.05 -0.12 -0.09 0.00 7 1 -0.08 -0.41 0.00 0.00 0.00 -0.07 0.03 0.13 0.00 8 6 -0.04 0.02 -0.08 -0.09 -0.17 0.05 0.00 -0.02 0.05 9 6 -0.04 0.02 0.08 0.09 0.17 0.05 0.00 -0.02 -0.05 10 6 0.02 -0.04 -0.01 -0.16 -0.15 -0.12 -0.01 0.01 0.00 11 8 0.00 0.02 0.00 0.00 0.00 0.09 0.01 0.00 0.00 12 6 0.02 -0.04 0.01 0.16 0.15 -0.12 -0.01 0.01 0.00 13 8 0.00 0.01 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.02 0.01 0.02 0.00 0.00 0.00 15 1 -0.16 -0.02 0.34 0.21 0.54 -0.19 -0.08 0.17 0.14 16 1 -0.16 -0.02 -0.34 -0.21 -0.54 -0.19 -0.08 0.17 -0.14 17 1 0.33 -0.07 0.06 -0.01 0.11 0.02 0.16 0.00 0.06 18 1 -0.08 -0.01 0.09 0.03 0.01 -0.03 -0.35 0.02 0.52 19 1 -0.08 -0.01 -0.09 -0.03 -0.01 -0.03 -0.35 0.02 -0.52 20 1 0.33 -0.07 -0.06 0.01 -0.11 0.02 0.16 0.00 -0.06 31 32 33 A" A' A" Frequencies -- 1154.1822 1159.3993 1192.7038 Red. masses -- 1.0761 1.4229 1.8285 Frc consts -- 0.8446 1.1269 1.5325 IR Inten -- 0.3355 5.8420 0.4335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.01 0.07 0.06 -0.03 -0.11 0.10 2 6 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.07 0.02 -0.03 3 6 0.01 0.00 0.01 -0.01 -0.02 -0.04 -0.07 -0.02 -0.03 4 6 0.04 0.00 0.02 -0.01 0.07 -0.06 0.03 0.11 0.10 5 6 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.10 6 1 0.00 0.00 0.61 -0.07 -0.07 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.52 0.00 0.07 0.00 0.00 0.00 0.53 8 6 0.01 0.00 -0.02 0.01 -0.02 0.08 0.03 -0.04 -0.01 9 6 -0.01 0.00 -0.02 0.01 -0.02 -0.08 -0.03 0.04 -0.01 10 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 0.03 0.02 -0.12 -0.18 0.22 0.34 0.03 0.00 -0.17 16 1 -0.03 -0.02 -0.12 -0.18 0.22 -0.34 -0.03 0.00 -0.17 17 1 0.27 -0.28 -0.03 0.31 -0.28 -0.12 -0.19 -0.49 -0.11 18 1 -0.04 0.01 0.07 0.14 0.07 -0.27 -0.04 0.01 -0.07 19 1 0.04 -0.01 0.07 0.14 0.07 0.27 0.04 -0.01 -0.07 20 1 -0.27 0.28 -0.03 0.31 -0.28 0.12 0.19 0.49 -0.11 34 35 36 A" A' A' Frequencies -- 1236.0870 1246.5779 1269.6208 Red. masses -- 1.4721 9.1115 1.4037 Frc consts -- 1.3252 8.3421 1.3331 IR Inten -- 0.7298 199.4269 0.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.06 -0.03 2 6 -0.04 0.01 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 3 6 0.04 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 4 6 -0.04 0.03 -0.04 -0.03 0.05 0.01 0.04 0.06 0.03 5 6 0.00 0.00 0.01 -0.02 0.02 0.00 -0.03 -0.07 0.00 6 1 0.00 0.00 -0.15 0.02 0.04 0.00 -0.09 -0.10 0.00 7 1 0.00 0.00 0.11 -0.02 -0.02 0.00 -0.03 -0.07 0.00 8 6 0.06 -0.09 0.05 -0.08 -0.18 -0.14 -0.01 0.07 0.04 9 6 -0.06 0.09 0.05 -0.08 -0.18 0.14 -0.01 0.07 -0.04 10 6 0.03 -0.02 0.00 0.22 0.37 0.20 0.05 0.00 0.01 11 8 0.00 0.00 -0.01 -0.16 -0.27 0.00 -0.02 -0.01 0.00 12 6 -0.03 0.02 0.00 0.22 0.37 -0.20 0.05 0.00 -0.01 13 8 0.00 0.00 0.00 -0.02 -0.03 0.09 -0.01 -0.01 -0.01 14 8 0.00 0.00 0.00 -0.02 -0.03 -0.09 -0.01 -0.01 0.01 15 1 0.13 -0.46 -0.38 0.01 0.04 -0.06 -0.10 -0.50 0.17 16 1 -0.13 0.46 -0.38 0.01 0.04 0.06 -0.10 -0.50 -0.17 17 1 0.28 0.07 0.02 0.26 -0.27 -0.04 -0.24 -0.32 -0.12 18 1 0.01 -0.02 0.06 0.01 0.04 -0.02 -0.05 0.00 0.09 19 1 -0.01 0.02 0.06 0.01 0.04 0.02 -0.05 0.00 -0.09 20 1 -0.28 -0.07 0.02 0.26 -0.27 0.04 -0.24 -0.32 0.12 37 38 39 A" A" A' Frequencies -- 1295.3334 1302.3266 1306.5347 Red. masses -- 1.3964 1.3016 1.7580 Frc consts -- 1.3804 1.3006 1.7681 IR Inten -- 0.4655 0.2203 11.0567 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 -0.07 0.00 0.01 0.07 0.08 -0.03 2 6 -0.03 0.00 0.00 -0.04 -0.01 -0.05 -0.02 0.00 -0.02 3 6 0.03 0.00 0.00 0.04 0.01 -0.05 -0.02 0.00 0.02 4 6 -0.03 0.06 -0.01 0.07 0.00 0.01 0.07 0.08 0.03 5 6 0.00 0.00 0.14 0.00 0.00 0.05 -0.05 -0.05 0.00 6 1 0.00 0.00 -0.63 0.00 0.00 -0.09 -0.01 -0.04 0.00 7 1 0.00 0.00 -0.37 0.00 0.00 -0.30 -0.05 -0.08 0.00 8 6 -0.01 -0.02 -0.04 0.02 0.02 0.05 0.00 -0.04 -0.10 9 6 0.01 0.02 -0.04 -0.02 -0.02 0.05 0.00 -0.04 0.10 10 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.03 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 12 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.05 -0.03 0.03 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 15 1 -0.10 0.00 0.20 0.12 0.00 -0.28 0.15 0.37 -0.22 16 1 0.10 0.00 0.20 -0.12 0.00 -0.28 0.15 0.37 0.22 17 1 0.11 -0.35 -0.12 -0.44 0.05 -0.05 -0.17 -0.43 -0.16 18 1 -0.04 -0.02 0.10 -0.24 -0.01 0.31 -0.06 0.01 0.07 19 1 0.04 0.02 0.10 0.24 0.01 0.31 -0.06 0.01 -0.07 20 1 -0.11 0.35 -0.12 0.44 -0.05 -0.05 -0.17 -0.43 0.16 40 41 42 A" A' A" Frequencies -- 1327.3655 1343.2955 1381.3398 Red. masses -- 1.6058 1.6551 1.7514 Frc consts -- 1.6670 1.7596 1.9689 IR Inten -- 3.6550 5.1918 9.0713 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 0.12 -0.02 0.03 0.10 0.00 0.04 2 6 0.02 0.00 0.03 -0.03 0.00 -0.02 -0.13 -0.01 -0.05 3 6 -0.02 0.00 0.03 -0.03 0.00 0.02 0.13 0.01 -0.05 4 6 -0.05 0.00 -0.03 0.12 -0.02 -0.03 -0.10 0.00 0.04 5 6 0.00 0.00 0.04 -0.04 0.01 0.00 0.00 0.00 -0.08 6 1 0.00 0.00 -0.25 0.11 0.07 0.00 0.00 0.00 0.10 7 1 0.00 0.00 -0.02 -0.03 -0.08 0.00 0.00 0.00 0.43 8 6 0.08 0.11 0.05 -0.02 -0.05 0.08 0.01 0.03 -0.02 9 6 -0.08 -0.11 0.05 -0.02 -0.05 -0.08 -0.01 -0.03 -0.02 10 6 -0.01 0.04 0.02 0.01 0.03 0.02 -0.01 0.01 0.00 11 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.04 0.02 0.01 0.03 -0.02 0.01 -0.01 0.00 13 8 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 14 8 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.12 0.44 -0.39 -0.15 0.30 0.21 -0.04 0.22 0.06 16 1 -0.12 -0.44 -0.39 -0.15 0.30 -0.21 0.04 -0.22 0.06 17 1 0.18 -0.07 -0.01 -0.48 0.26 -0.05 0.23 -0.02 0.09 18 1 0.13 0.01 -0.17 -0.03 -0.02 0.01 -0.25 -0.02 0.44 19 1 -0.13 -0.01 -0.17 -0.03 -0.02 -0.01 0.25 0.02 0.44 20 1 -0.18 0.07 -0.01 -0.48 0.26 0.05 -0.23 0.02 0.09 43 44 45 A' A' A" Frequencies -- 1525.0359 1654.8421 1873.1468 Red. masses -- 1.1088 5.6205 13.1095 Frc consts -- 1.5194 9.0685 27.1007 IR Inten -- 1.8966 0.2200 515.2070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.06 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.05 0.00 0.45 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.05 0.00 -0.45 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.01 0.00 0.06 0.01 0.00 0.00 5 6 -0.05 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 0.65 0.24 0.00 0.08 0.01 0.00 0.00 0.00 0.02 7 1 -0.08 0.71 0.00 0.00 0.11 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.03 -0.04 9 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.03 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.27 0.49 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.27 0.49 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.15 -0.35 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.15 -0.35 15 1 0.00 -0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.05 16 1 0.00 -0.03 0.00 -0.01 -0.03 0.00 0.02 0.04 0.05 17 1 0.01 -0.02 0.01 -0.27 -0.02 0.01 0.00 0.02 0.01 18 1 0.01 0.00 0.01 -0.45 -0.05 0.07 0.00 0.01 0.01 19 1 0.01 0.00 -0.01 -0.45 -0.05 -0.07 0.00 -0.01 0.01 20 1 0.01 -0.02 -0.01 -0.27 -0.02 -0.01 0.00 -0.02 0.01 46 47 48 A' A' A" Frequencies -- 1939.1203 3066.5568 3100.7782 Red. masses -- 12.9015 1.0626 1.0862 Frc consts -- 28.5824 5.8875 6.1535 IR Inten -- 129.5186 34.3388 3.7953 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 -0.01 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.20 0.41 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.88 0.04 0.00 0.00 0.00 0.00 8 6 0.02 0.04 0.03 0.00 0.00 0.00 0.05 0.00 -0.02 9 6 0.02 0.04 -0.03 0.00 0.00 0.00 -0.05 0.00 -0.02 10 6 -0.14 -0.24 0.53 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.14 -0.24 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.08 0.14 0.33 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.08 0.14 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.06 0.06 -0.04 0.00 -0.02 0.64 -0.01 0.29 16 1 0.00 -0.06 -0.06 -0.04 0.00 0.02 -0.64 0.01 0.29 17 1 0.01 -0.03 -0.01 -0.01 -0.02 0.04 0.01 0.01 -0.05 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.03 0.01 -0.01 -0.02 -0.04 -0.01 -0.01 -0.05 49 50 51 A' A' A" Frequencies -- 3110.6520 3130.5889 3149.1040 Red. masses -- 1.0857 1.1039 1.0878 Frc consts -- 6.1898 6.3741 6.3558 IR Inten -- 7.6967 22.4109 33.9206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 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 0.00 -0.01 -0.02 0.06 5 6 0.00 -0.01 0.00 0.07 -0.07 0.00 0.00 0.00 0.00 6 1 -0.03 0.06 0.00 -0.35 0.81 0.00 0.00 0.00 0.00 7 1 0.03 0.00 0.00 -0.45 -0.04 0.00 0.00 0.00 0.00 8 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.64 -0.01 0.29 -0.04 0.00 -0.02 -0.05 0.00 -0.02 16 1 0.64 -0.01 -0.29 -0.04 0.00 0.02 0.05 0.00 -0.02 17 1 -0.01 -0.02 0.08 -0.01 -0.02 0.06 0.10 0.20 -0.66 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 20 1 -0.01 -0.02 -0.08 -0.01 -0.02 -0.06 -0.10 -0.20 -0.66 52 53 54 A' A" A' Frequencies -- 3151.1545 3222.1934 3244.0827 Red. masses -- 1.0907 1.0868 1.1054 Frc consts -- 6.3812 6.6484 6.8544 IR Inten -- 9.6009 2.1021 6.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 0.01 -0.04 -0.05 -0.01 0.05 3 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 -0.05 -0.01 -0.05 4 6 0.01 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.03 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 -0.20 0.66 -0.01 -0.01 0.04 -0.01 -0.01 0.03 18 1 -0.03 -0.01 -0.02 0.55 0.11 0.43 0.55 0.11 0.43 19 1 -0.03 -0.01 0.02 -0.55 -0.11 0.43 0.55 0.11 -0.43 20 1 -0.10 -0.20 -0.66 0.01 0.01 0.04 -0.01 -0.01 -0.03 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 -- 1258.683831566.508022198.28923 X -0.00624 0.00000 0.99998 Y 0.99998 0.00000 0.00624 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) 0.06881 0.05529 0.03940 Rotational constants (GHZ): 1.43383 1.15208 0.82098 Zero-point vibrational energy 410518.0 (Joules/Mol) 98.11615 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.44 200.49 245.23 317.01 515.59 (Kelvin) 599.05 621.07 677.85 810.68 885.09 890.36 936.34 1017.98 1063.68 1073.86 1151.84 1191.92 1226.32 1261.81 1326.00 1345.99 1354.57 1369.16 1381.77 1389.93 1431.94 1432.65 1548.10 1590.15 1616.86 1660.61 1668.11 1716.03 1778.45 1793.55 1826.70 1863.69 1873.76 1879.81 1909.78 1932.70 1987.44 2194.18 2380.95 2695.04 2789.96 4412.09 4461.32 4475.53 4504.21 4530.85 4533.80 4636.01 4667.51 Zero-point correction= 0.156358 (Hartree/Particle) Thermal correction to Energy= 0.164736 Thermal correction to Enthalpy= 0.165680 Thermal correction to Gibbs Free Energy= 0.122571 Sum of electronic and zero-point Energies= -573.268500 Sum of electronic and thermal Energies= -573.260122 Sum of electronic and thermal Enthalpies= -573.259178 Sum of electronic and thermal Free Energies= -573.302287 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.373 34.349 90.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 29.851 Vibrational 101.596 28.387 19.687 Vibration 1 0.598 1.968 4.120 Vibration 2 0.615 1.914 2.813 Vibration 3 0.626 1.879 2.431 Vibration 4 0.647 1.810 1.956 Vibration 5 0.733 1.558 1.129 Vibration 6 0.780 1.435 0.904 Vibration 7 0.793 1.401 0.853 Vibration 8 0.828 1.314 0.734 Vibration 9 0.919 1.110 0.517 Vibration 10 0.975 1.000 0.424 Vibration 11 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.418286D-56 -56.378527 -129.816355 Total V=0 0.347557D+16 15.541026 35.784535 Vib (Bot) 0.679596D-70 -70.167749 -161.567213 Vib (Bot) 1 0.289628D+01 0.461840 1.063425 Vib (Bot) 2 0.145948D+01 0.164198 0.378079 Vib (Bot) 3 0.118221D+01 0.072695 0.167386 Vib (Bot) 4 0.897630D+00 -0.046903 -0.107998 Vib (Bot) 5 0.512037D+00 -0.290699 -0.669359 Vib (Bot) 6 0.422895D+00 -0.373768 -0.860632 Vib (Bot) 7 0.403119D+00 -0.394567 -0.908524 Vib (Bot) 8 0.357677D+00 -0.446509 -1.028124 Vib (Bot) 9 0.274911D+00 -0.560807 -1.291306 Vib (Bot) 10 0.238935D+00 -0.621720 -1.431562 Vib (Bot) 11 0.236607D+00 -0.625973 -1.441356 Vib (V=0) 0.564682D+02 1.751804 4.033677 Vib (V=0) 1 0.343912D+01 0.536447 1.235215 Vib (V=0) 2 0.204275D+01 0.310215 0.714297 Vib (V=0) 3 0.178360D+01 0.251297 0.578632 Vib (V=0) 4 0.152749D+01 0.183979 0.423627 Vib (V=0) 5 0.121567D+01 0.084815 0.195294 Vib (V=0) 6 0.115486D+01 0.062529 0.143978 Vib (V=0) 7 0.114227D+01 0.057767 0.133014 Vib (V=0) 8 0.111476D+01 0.047182 0.108641 Vib (V=0) 9 0.107059D+01 0.029624 0.068213 Vib (V=0) 10 0.105416D+01 0.022905 0.052742 Vib (V=0) 11 0.105316D+01 0.022493 0.051792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.745270D+06 5.872313 13.521501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036503 -0.000068224 0.000005267 2 6 -0.000008547 -0.000001019 0.000020172 3 6 -0.000004728 -0.000001019 0.000021392 4 6 0.000026692 -0.000068224 0.000025452 5 6 0.000021146 -0.000009404 -0.000066208 6 1 0.000003621 0.000038174 -0.000011338 7 1 -0.000001537 0.000031314 0.000004813 8 6 0.000018571 -0.000026557 -0.000059966 9 6 0.000019626 -0.000026557 -0.000059629 10 6 -0.000056916 0.000045289 0.000045854 11 8 0.000006613 -0.000042960 -0.000020706 12 6 0.000019799 0.000045289 0.000070356 13 8 -0.000022487 0.000009115 0.000010761 14 8 0.000012086 0.000009115 0.000021803 15 1 -0.000005309 0.000014292 0.000020197 16 1 -0.000007381 0.000014292 0.000019535 17 1 -0.000003096 0.000028933 -0.000013306 18 1 -0.000002953 -0.000010392 -0.000014940 19 1 0.000011067 -0.000010392 -0.000010462 20 1 0.000010235 0.000028933 -0.000009048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070356 RMS 0.000029532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055413 RMS 0.000011871 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 --- 0.00342 0.00614 0.01071 0.01214 0.01585 Eigenvalues --- 0.01587 0.02142 0.02412 0.02888 0.03444 Eigenvalues --- 0.03578 0.03847 0.03980 0.04282 0.04358 Eigenvalues --- 0.04397 0.04447 0.05008 0.05360 0.05554 Eigenvalues --- 0.06337 0.07913 0.08302 0.09070 0.09930 Eigenvalues --- 0.10385 0.11469 0.12109 0.14427 0.16496 Eigenvalues --- 0.17763 0.19228 0.20177 0.20290 0.22218 Eigenvalues --- 0.22390 0.22551 0.24111 0.24149 0.29151 Eigenvalues --- 0.29868 0.30536 0.32680 0.33652 0.34055 Eigenvalues --- 0.34285 0.34585 0.35060 0.35121 0.36756 Eigenvalues --- 0.36868 0.51696 0.93458 0.94746 Angle between quadratic step and forces= 49.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011166 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.13D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87761 0.00002 0.00000 0.00002 0.00002 2.87763 R2 2.92885 0.00001 0.00000 0.00002 0.00002 2.92887 R3 2.98614 0.00002 0.00000 0.00016 0.00016 2.98630 R4 2.06094 -0.00001 0.00000 -0.00004 -0.00004 2.06090 R5 2.53421 0.00001 0.00000 0.00000 0.00000 2.53421 R6 2.04973 -0.00001 0.00000 -0.00003 -0.00003 2.04970 R7 2.87761 0.00002 0.00000 0.00002 0.00002 2.87763 R8 2.04973 -0.00001 0.00000 -0.00003 -0.00003 2.04970 R9 2.92885 0.00001 0.00000 0.00002 0.00002 2.92887 R10 2.98614 0.00002 0.00000 0.00016 0.00016 2.98630 R11 2.06094 -0.00001 0.00000 -0.00004 -0.00004 2.06090 R12 2.06713 -0.00003 0.00000 -0.00008 -0.00008 2.06704 R13 2.07260 -0.00002 0.00000 -0.00007 -0.00007 2.07253 R14 2.91466 0.00002 0.00000 0.00007 0.00007 2.91473 R15 2.86605 0.00006 0.00000 0.00023 0.00023 2.86628 R16 2.06716 -0.00001 0.00000 -0.00005 -0.00005 2.06712 R17 2.86605 0.00006 0.00000 0.00023 0.00023 2.86628 R18 2.06716 -0.00001 0.00000 -0.00005 -0.00005 2.06712 R19 2.63213 -0.00002 0.00000 -0.00009 -0.00009 2.63204 R20 2.26295 -0.00001 0.00000 -0.00002 -0.00002 2.26294 R21 2.63213 -0.00002 0.00000 -0.00009 -0.00009 2.63204 R22 2.26295 -0.00001 0.00000 -0.00002 -0.00002 2.26294 A1 1.74827 0.00000 0.00000 0.00013 0.00013 1.74839 A2 1.87227 0.00000 0.00000 -0.00006 -0.00006 1.87221 A3 2.03585 0.00000 0.00000 0.00011 0.00011 2.03596 A4 1.72754 -0.00001 0.00000 -0.00013 -0.00013 1.72741 A5 2.06036 0.00001 0.00000 0.00018 0.00018 2.06053 A6 1.98075 -0.00001 0.00000 -0.00023 -0.00023 1.98052 A7 1.87877 0.00000 0.00000 0.00001 0.00001 1.87878 A8 2.17455 0.00000 0.00000 -0.00002 -0.00002 2.17453 A9 2.22449 0.00000 0.00000 -0.00002 -0.00002 2.22447 A10 1.87877 0.00000 0.00000 0.00001 0.00001 1.87878 A11 2.22449 0.00000 0.00000 -0.00002 -0.00002 2.22447 A12 2.17455 0.00000 0.00000 -0.00002 -0.00002 2.17453 A13 1.74827 0.00000 0.00000 0.00013 0.00013 1.74839 A14 1.87227 0.00000 0.00000 -0.00006 -0.00006 1.87221 A15 2.03585 0.00000 0.00000 0.00011 0.00011 2.03596 A16 1.72754 -0.00001 0.00000 -0.00013 -0.00013 1.72741 A17 2.06036 0.00001 0.00000 0.00018 0.00018 2.06053 A18 1.98075 -0.00001 0.00000 -0.00023 -0.00023 1.98052 A19 1.63797 0.00001 0.00000 0.00003 0.00003 1.63800 A20 1.96478 -0.00001 0.00000 -0.00007 -0.00007 1.96471 A21 1.98519 0.00000 0.00000 -0.00008 -0.00008 1.98511 A22 1.96478 -0.00001 0.00000 -0.00007 -0.00007 1.96471 A23 1.98519 0.00000 0.00000 -0.00008 -0.00008 1.98511 A24 1.91423 0.00001 0.00000 0.00021 0.00021 1.91444 A25 1.80124 0.00000 0.00000 -0.00001 -0.00001 1.80123 A26 2.00701 0.00000 0.00000 -0.00004 -0.00004 2.00697 A27 1.92792 0.00000 0.00000 0.00002 0.00002 1.92794 A28 1.82554 0.00000 0.00000 -0.00001 -0.00001 1.82552 A29 1.99575 0.00000 0.00000 0.00009 0.00009 1.99584 A30 1.90520 0.00000 0.00000 -0.00004 -0.00004 1.90516 A31 1.80124 0.00000 0.00000 -0.00001 -0.00001 1.80123 A32 2.00701 0.00000 0.00000 -0.00004 -0.00004 2.00697 A33 1.92792 0.00000 0.00000 0.00002 0.00002 1.92794 A34 1.82554 0.00000 0.00000 -0.00001 -0.00001 1.82552 A35 1.99575 0.00000 0.00000 0.00009 0.00009 1.99584 A36 1.90520 0.00000 0.00000 -0.00004 -0.00004 1.90516 A37 1.91119 -0.00002 0.00000 -0.00008 -0.00008 1.91111 A38 2.25344 0.00003 0.00000 0.00012 0.00012 2.25356 A39 2.11854 -0.00001 0.00000 -0.00004 -0.00004 2.11850 A40 1.95128 0.00004 0.00000 0.00018 0.00018 1.95146 A41 1.91119 -0.00002 0.00000 -0.00008 -0.00008 1.91111 A42 2.25344 0.00003 0.00000 0.00012 0.00012 2.25356 A43 2.11854 -0.00001 0.00000 -0.00004 -0.00004 2.11850 D1 0.58120 -0.00001 0.00000 -0.00014 -0.00014 0.58106 D2 -2.66466 -0.00001 0.00000 -0.00035 -0.00035 -2.66502 D3 -1.21331 0.00000 0.00000 -0.00003 -0.00003 -1.21335 D4 1.82401 0.00000 0.00000 -0.00024 -0.00024 1.82376 D5 2.82649 0.00001 0.00000 0.00025 0.00025 2.82675 D6 -0.41937 0.00001 0.00000 0.00004 0.00004 -0.41933 D7 -0.87271 0.00001 0.00000 0.00024 0.00024 -0.87246 D8 1.15884 0.00000 0.00000 0.00017 0.00017 1.15901 D9 -2.93330 0.00001 0.00000 0.00034 0.00034 -2.93297 D10 1.03838 0.00001 0.00000 0.00017 0.00017 1.03855 D11 3.06992 0.00000 0.00000 0.00010 0.00010 3.07002 D12 -1.02222 0.00001 0.00000 0.00027 0.00027 -1.02196 D13 -3.10188 0.00000 0.00000 -0.00012 -0.00012 -3.10200 D14 -1.07033 -0.00001 0.00000 -0.00020 -0.00020 -1.07053 D15 1.12071 0.00000 0.00000 -0.00003 -0.00003 1.12068 D16 1.16035 0.00000 0.00000 0.00001 0.00001 1.16036 D17 -0.81645 0.00000 0.00000 0.00005 0.00005 -0.81640 D18 -2.98216 0.00000 0.00000 0.00012 0.00012 -2.98204 D19 -0.64902 0.00000 0.00000 -0.00006 -0.00006 -0.64908 D20 -2.62582 0.00000 0.00000 -0.00002 -0.00002 -2.62585 D21 1.49165 0.00000 0.00000 0.00005 0.00005 1.49170 D22 -2.84811 0.00000 0.00000 -0.00007 -0.00007 -2.84818 D23 1.45827 0.00000 0.00000 -0.00003 -0.00003 1.45824 D24 -0.70744 0.00000 0.00000 0.00004 0.00004 -0.70740 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03345 0.00000 0.00000 -0.00022 -0.00022 3.03323 D27 -3.03345 0.00000 0.00000 0.00022 0.00022 -3.03323 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.58120 0.00001 0.00000 0.00014 0.00014 -0.58106 D30 1.21331 0.00000 0.00000 0.00003 0.00003 1.21335 D31 -2.82649 -0.00001 0.00000 -0.00025 -0.00025 -2.82675 D32 2.66466 0.00001 0.00000 0.00035 0.00035 2.66502 D33 -1.82401 0.00000 0.00000 0.00024 0.00024 -1.82376 D34 0.41937 -0.00001 0.00000 -0.00004 -0.00004 0.41933 D35 0.87271 -0.00001 0.00000 -0.00024 -0.00024 0.87246 D36 -1.15884 0.00000 0.00000 -0.00017 -0.00017 -1.15901 D37 2.93330 -0.00001 0.00000 -0.00034 -0.00034 2.93297 D38 -1.03838 -0.00001 0.00000 -0.00017 -0.00017 -1.03855 D39 -3.06992 0.00000 0.00000 -0.00010 -0.00010 -3.07002 D40 1.02222 -0.00001 0.00000 -0.00027 -0.00027 1.02196 D41 3.10188 0.00000 0.00000 0.00012 0.00012 3.10200 D42 1.07033 0.00001 0.00000 0.00020 0.00020 1.07053 D43 -1.12071 0.00000 0.00000 0.00003 0.00003 -1.12068 D44 -1.16035 0.00000 0.00000 -0.00001 -0.00001 -1.16036 D45 0.81645 0.00000 0.00000 -0.00005 -0.00005 0.81640 D46 2.98216 0.00000 0.00000 -0.00012 -0.00012 2.98204 D47 0.64902 0.00000 0.00000 0.00006 0.00006 0.64908 D48 2.62582 0.00000 0.00000 0.00002 0.00002 2.62585 D49 -1.49165 0.00000 0.00000 -0.00005 -0.00005 -1.49170 D50 2.84811 0.00000 0.00000 0.00007 0.00007 2.84818 D51 -1.45827 0.00000 0.00000 0.00003 0.00003 -1.45824 D52 0.70744 0.00000 0.00000 -0.00004 -0.00004 0.70740 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10545 0.00000 0.00000 -0.00005 -0.00005 2.10540 D55 -2.09473 0.00000 0.00000 -0.00006 -0.00006 -2.09480 D56 -2.10545 0.00000 0.00000 0.00005 0.00005 -2.10540 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08300 0.00000 0.00000 -0.00001 -0.00001 2.08299 D59 2.09473 0.00000 0.00000 0.00006 0.00006 2.09480 D60 -2.08300 0.00000 0.00000 0.00001 0.00001 -2.08299 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.95739 0.00000 0.00000 0.00001 0.00001 -1.95738 D63 1.17827 0.00000 0.00000 0.00011 0.00011 1.17838 D64 0.00515 0.00000 0.00000 -0.00003 -0.00003 0.00512 D65 3.14081 0.00000 0.00000 0.00007 0.00007 3.14088 D66 2.14815 0.00000 0.00000 0.00005 0.00005 2.14820 D67 -0.99938 0.00000 0.00000 0.00015 0.00015 -0.99923 D68 1.95739 0.00000 0.00000 -0.00001 -0.00001 1.95738 D69 -1.17827 0.00000 0.00000 -0.00011 -0.00011 -1.17838 D70 -0.00515 0.00000 0.00000 0.00003 0.00003 -0.00512 D71 -3.14081 0.00000 0.00000 -0.00007 -0.00007 -3.14088 D72 -2.14815 0.00000 0.00000 -0.00005 -0.00005 -2.14820 D73 0.99938 0.00000 0.00000 -0.00015 -0.00015 0.99923 D74 0.00889 0.00000 0.00000 -0.00005 -0.00005 0.00884 D75 -3.13810 0.00000 0.00000 0.00005 0.00005 -3.13805 D76 -0.00889 0.00000 0.00000 0.00005 0.00005 -0.00884 D77 3.13810 0.00000 0.00000 -0.00005 -0.00005 3.13805 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-6.792231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5228 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5499 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5802 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.341 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0847 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5228 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5499 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5802 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0906 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0968 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5424 -DE/DX = 0.0 ! ! R15 R(8,12) 1.5167 -DE/DX = 0.0001 ! ! R16 R(8,16) 1.0939 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5167 -DE/DX = 0.0001 ! ! R18 R(9,15) 1.0939 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3929 -DE/DX = 0.0 ! ! R20 R(10,14) 1.1975 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3929 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1975 -DE/DX = 0.0 ! ! A1 A(2,1,5) 100.1684 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.2732 -DE/DX = 0.0 ! ! A3 A(2,1,20) 116.6455 -DE/DX = 0.0 ! ! A4 A(5,1,9) 98.9809 -DE/DX = 0.0 ! ! A5 A(5,1,20) 118.0497 -DE/DX = 0.0 ! ! A6 A(9,1,20) 113.4887 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6456 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.5923 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.454 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6456 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.454 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.5923 -DE/DX = 0.0 ! ! A13 A(3,4,5) 100.1684 -DE/DX = 0.0 ! ! A14 A(3,4,8) 107.2732 -DE/DX = 0.0 ! ! A15 A(3,4,17) 116.6455 -DE/DX = 0.0 ! ! A16 A(5,4,8) 98.9809 -DE/DX = 0.0 ! ! A17 A(5,4,17) 118.0497 -DE/DX = 0.0 ! ! A18 A(8,4,17) 113.4887 -DE/DX = 0.0 ! ! A19 A(1,5,4) 93.8487 -DE/DX = 0.0 ! ! A20 A(1,5,6) 112.5734 -DE/DX = 0.0 ! ! A21 A(1,5,7) 113.743 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5734 -DE/DX = 0.0 ! ! A23 A(4,5,7) 113.743 -DE/DX = 0.0 ! ! A24 A(6,5,7) 109.6771 -DE/DX = 0.0 ! ! A25 A(4,8,9) 103.2034 -DE/DX = 0.0 ! ! A26 A(4,8,12) 114.9932 -DE/DX = 0.0 ! ! A27 A(4,8,16) 110.4616 -DE/DX = 0.0 ! ! A28 A(9,8,12) 104.5955 -DE/DX = 0.0 ! ! A29 A(9,8,16) 114.348 -DE/DX = 0.0 ! ! A30 A(12,8,16) 109.1599 -DE/DX = 0.0 ! ! A31 A(1,9,8) 103.2034 -DE/DX = 0.0 ! ! A32 A(1,9,10) 114.9932 -DE/DX = 0.0 ! ! A33 A(1,9,15) 110.4616 -DE/DX = 0.0 ! ! A34 A(8,9,10) 104.5955 -DE/DX = 0.0 ! ! A35 A(8,9,15) 114.348 -DE/DX = 0.0 ! ! A36 A(10,9,15) 109.1599 -DE/DX = 0.0 ! ! A37 A(9,10,11) 109.5033 -DE/DX = 0.0 ! ! A38 A(9,10,14) 129.1126 -DE/DX = 0.0 ! ! A39 A(11,10,14) 121.3832 -DE/DX = 0.0 ! ! A40 A(10,11,12) 111.7999 -DE/DX = 0.0 ! ! A41 A(8,12,11) 109.5033 -DE/DX = 0.0 ! ! A42 A(8,12,13) 129.1126 -DE/DX = 0.0 ! ! A43 A(11,12,13) 121.3832 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 33.3005 -DE/DX = 0.0 ! ! D2 D(5,1,2,19) -152.6739 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -69.5177 -DE/DX = 0.0 ! ! D4 D(9,1,2,19) 104.5078 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 161.9461 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -24.0283 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -50.0024 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 66.3967 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -168.066 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 59.4945 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) 175.8936 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) -58.569 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -177.7245 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) -61.3254 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) 64.212 -DE/DX = 0.0 ! ! D16 D(2,1,9,8) 66.4833 -DE/DX = 0.0 ! ! D17 D(2,1,9,10) -46.7792 -DE/DX = 0.0 ! ! D18 D(2,1,9,15) -170.8652 -DE/DX = 0.0 ! ! D19 D(5,1,9,8) -37.1861 -DE/DX = 0.0 ! ! D20 D(5,1,9,10) -150.4486 -DE/DX = 0.0 ! ! D21 D(5,1,9,15) 85.4654 -DE/DX = 0.0 ! ! D22 D(20,1,9,8) -163.1849 -DE/DX = 0.0 ! ! D23 D(20,1,9,10) 83.5526 -DE/DX = 0.0 ! ! D24 D(20,1,9,15) -40.5334 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 173.8036 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -173.8036 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -33.3005 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 69.5177 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -161.9461 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) 152.6739 -DE/DX = 0.0 ! ! D33 D(18,3,4,8) -104.5078 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 24.0283 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.0024 -DE/DX = 0.0 ! ! D36 D(3,4,5,6) -66.3967 -DE/DX = 0.0 ! ! D37 D(3,4,5,7) 168.066 -DE/DX = 0.0 ! ! D38 D(8,4,5,1) -59.4945 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -175.8936 -DE/DX = 0.0 ! ! D40 D(8,4,5,7) 58.569 -DE/DX = 0.0 ! ! D41 D(17,4,5,1) 177.7245 -DE/DX = 0.0 ! ! D42 D(17,4,5,6) 61.3254 -DE/DX = 0.0 ! ! D43 D(17,4,5,7) -64.212 -DE/DX = 0.0 ! ! D44 D(3,4,8,9) -66.4833 -DE/DX = 0.0 ! ! D45 D(3,4,8,12) 46.7792 -DE/DX = 0.0 ! ! D46 D(3,4,8,16) 170.8652 -DE/DX = 0.0 ! ! D47 D(5,4,8,9) 37.1861 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) 150.4486 -DE/DX = 0.0 ! ! D49 D(5,4,8,16) -85.4654 -DE/DX = 0.0 ! ! D50 D(17,4,8,9) 163.1849 -DE/DX = 0.0 ! ! D51 D(17,4,8,12) -83.5526 -DE/DX = 0.0 ! ! D52 D(17,4,8,16) 40.5334 -DE/DX = 0.0 ! ! D53 D(4,8,9,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,8,9,10) 120.6336 -DE/DX = 0.0 ! ! D55 D(4,8,9,15) -120.0194 -DE/DX = 0.0 ! ! D56 D(12,8,9,1) -120.6336 -DE/DX = 0.0 ! ! D57 D(12,8,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(12,8,9,15) 119.347 -DE/DX = 0.0 ! ! D59 D(16,8,9,1) 120.0194 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) -119.347 -DE/DX = 0.0 ! ! D61 D(16,8,9,15) 0.0 -DE/DX = 0.0 ! ! D62 D(4,8,12,11) -112.1501 -DE/DX = 0.0 ! ! D63 D(4,8,12,13) 67.5099 -DE/DX = 0.0 ! ! D64 D(9,8,12,11) 0.295 -DE/DX = 0.0 ! ! D65 D(9,8,12,13) 179.9549 -DE/DX = 0.0 ! ! D66 D(16,8,12,11) 123.0798 -DE/DX = 0.0 ! ! D67 D(16,8,12,13) -57.2603 -DE/DX = 0.0 ! ! D68 D(1,9,10,11) 112.1501 -DE/DX = 0.0 ! ! D69 D(1,9,10,14) -67.5099 -DE/DX = 0.0 ! ! D70 D(8,9,10,11) -0.295 -DE/DX = 0.0 ! ! D71 D(8,9,10,14) -179.9549 -DE/DX = 0.0 ! ! D72 D(15,9,10,11) -123.0798 -DE/DX = 0.0 ! ! D73 D(15,9,10,14) 57.2603 -DE/DX = 0.0 ! ! D74 D(9,10,11,12) 0.5091 -DE/DX = 0.0 ! ! D75 D(14,10,11,12) -179.7999 -DE/DX = 0.0 ! ! D76 D(10,11,12,8) -0.5091 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 26 11:39:35 2016.