Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567489/Gau-25609.inp" -scrdir="/scratch/webmo-5066/567489/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25610. 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 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ----------------------------------- 8. Exo Diels-Alder Product (C9H8O3) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 C 5 B8 6 A7 1 D6 0 O 9 B9 5 A8 6 D7 0 O 7 B10 6 A9 1 D8 0 H 6 B11 1 A10 2 D9 0 H 5 B12 6 A11 1 D10 0 C 4 B13 5 A12 6 D11 0 H 14 B14 4 A13 5 D12 0 H 14 B15 4 A14 5 D13 0 H 4 B16 5 A15 6 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 1.51257 B2 1.33903 B3 1.51257 B4 1.54218 B5 1.54218 B6 1.5122 B7 1.36396 B8 1.5122 B9 1.2116 B10 1.2116 B11 1.11652 B12 1.11652 B13 1.54608 B14 1.11548 B15 1.11719 B16 1.1154 B17 1.10204 B18 1.10204 B19 1.1154 A1 107.59557 A2 107.59557 A3 106.17033 A4 106.17033 A5 114.62938 A6 108.49112 A7 103.75976 A8 126.22871 A9 126.22871 A10 112.58798 A11 113.47868 A12 101.62022 A13 113.8608 A14 113.20541 A15 117.25169 A16 127.17625 A17 127.17625 A18 115.40848 D1 0. D2 69.85443 D3 -69.85443 D4 179.09699 D5 -123.06704 D6 119.94516 D7 -167.37643 D8 55.41225 D9 -55.94624 D10 -122.24971 D11 35.55206 D12 62.37907 D13 -172.85288 D14 162.42015 D15 177.73416 D16 -177.73416 D17 158.42067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5126 estimate D2E/DX2 ! ! R2 R(1,6) 1.5422 estimate D2E/DX2 ! ! R3 R(1,14) 1.5461 estimate D2E/DX2 ! ! R4 R(1,20) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.339 estimate D2E/DX2 ! ! R6 R(2,19) 1.102 estimate D2E/DX2 ! ! R7 R(3,4) 1.5126 estimate D2E/DX2 ! ! R8 R(3,18) 1.102 estimate D2E/DX2 ! ! R9 R(4,5) 1.5422 estimate D2E/DX2 ! ! R10 R(4,14) 1.5461 estimate D2E/DX2 ! ! R11 R(4,17) 1.1154 estimate D2E/DX2 ! ! R12 R(5,6) 1.5407 estimate D2E/DX2 ! ! R13 R(5,9) 1.5122 estimate D2E/DX2 ! ! R14 R(5,13) 1.1165 estimate D2E/DX2 ! ! R15 R(6,7) 1.5122 estimate D2E/DX2 ! ! R16 R(6,12) 1.1165 estimate D2E/DX2 ! ! R17 R(7,8) 1.364 estimate D2E/DX2 ! ! R18 R(7,11) 1.2116 estimate D2E/DX2 ! ! R19 R(8,9) 1.364 estimate D2E/DX2 ! ! R20 R(9,10) 1.2116 estimate D2E/DX2 ! ! R21 R(14,15) 1.1155 estimate D2E/DX2 ! ! R22 R(14,16) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.1703 estimate D2E/DX2 ! ! A2 A(2,1,14) 98.4358 estimate D2E/DX2 ! ! A3 A(2,1,20) 115.4085 estimate D2E/DX2 ! ! A4 A(6,1,14) 101.6202 estimate D2E/DX2 ! ! A5 A(6,1,20) 117.2517 estimate D2E/DX2 ! ! A6 A(14,1,20) 115.4813 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.5956 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.1865 estimate D2E/DX2 ! ! A9 A(3,2,19) 127.1763 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.5956 estimate D2E/DX2 ! ! A11 A(2,3,18) 127.1763 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.1865 estimate D2E/DX2 ! ! A13 A(3,4,5) 106.1703 estimate D2E/DX2 ! ! A14 A(3,4,14) 98.4358 estimate D2E/DX2 ! ! A15 A(3,4,17) 115.4085 estimate D2E/DX2 ! ! A16 A(5,4,14) 101.6202 estimate D2E/DX2 ! ! A17 A(5,4,17) 117.2517 estimate D2E/DX2 ! ! A18 A(14,4,17) 115.4813 estimate D2E/DX2 ! ! A19 A(4,5,6) 103.3629 estimate D2E/DX2 ! ! A20 A(4,5,9) 114.6294 estimate D2E/DX2 ! ! A21 A(4,5,13) 112.588 estimate D2E/DX2 ! ! A22 A(6,5,9) 103.7598 estimate D2E/DX2 ! ! A23 A(6,5,13) 113.4787 estimate D2E/DX2 ! ! A24 A(9,5,13) 108.7117 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3629 estimate D2E/DX2 ! ! A26 A(1,6,7) 114.6294 estimate D2E/DX2 ! ! A27 A(1,6,12) 112.588 estimate D2E/DX2 ! ! A28 A(5,6,7) 103.7598 estimate D2E/DX2 ! ! A29 A(5,6,12) 113.4787 estimate D2E/DX2 ! ! A30 A(7,6,12) 108.7117 estimate D2E/DX2 ! ! A31 A(6,7,8) 108.4911 estimate D2E/DX2 ! ! A32 A(6,7,11) 126.2287 estimate D2E/DX2 ! ! A33 A(8,7,11) 125.2613 estimate D2E/DX2 ! ! A34 A(7,8,9) 111.8855 estimate D2E/DX2 ! ! A35 A(5,9,8) 108.4911 estimate D2E/DX2 ! ! A36 A(5,9,10) 126.2287 estimate D2E/DX2 ! ! A37 A(8,9,10) 125.2613 estimate D2E/DX2 ! ! A38 A(1,14,4) 93.5691 estimate D2E/DX2 ! ! A39 A(1,14,15) 113.8608 estimate D2E/DX2 ! ! A40 A(1,14,16) 113.2054 estimate D2E/DX2 ! ! A41 A(4,14,15) 113.8608 estimate D2E/DX2 ! ! A42 A(4,14,16) 113.2054 estimate D2E/DX2 ! ! A43 A(15,14,16) 108.6589 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -69.8544 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 107.9366 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 34.9202 estimate D2E/DX2 ! ! D4 D(14,1,2,19) -147.2887 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 158.4207 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -23.7883 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 66.8968 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 179.097 estimate D2E/DX2 ! ! D9 D(2,1,6,12) -55.9462 estimate D2E/DX2 ! ! D10 D(14,1,6,5) -35.5521 estimate D2E/DX2 ! ! D11 D(14,1,6,7) 76.6481 estimate D2E/DX2 ! ! D12 D(14,1,6,12) -158.3951 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -162.4201 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -50.22 estimate D2E/DX2 ! ! D15 D(20,1,6,12) 74.7368 estimate D2E/DX2 ! ! D16 D(2,1,14,4) -52.8325 estimate D2E/DX2 ! ! D17 D(2,1,14,15) -170.9168 estimate D2E/DX2 ! ! D18 D(2,1,14,16) 64.3152 estimate D2E/DX2 ! ! D19 D(6,1,14,4) 55.7052 estimate D2E/DX2 ! ! D20 D(6,1,14,15) -62.3791 estimate D2E/DX2 ! ! D21 D(6,1,14,16) 172.8529 estimate D2E/DX2 ! ! D22 D(20,1,14,4) -176.2806 estimate D2E/DX2 ! ! D23 D(20,1,14,15) 65.6352 estimate D2E/DX2 ! ! D24 D(20,1,14,16) -59.1329 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) 177.7342 estimate D2E/DX2 ! ! D27 D(19,2,3,4) -177.7342 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 69.8544 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -34.9202 estimate D2E/DX2 ! ! D31 D(2,3,4,17) -158.4207 estimate D2E/DX2 ! ! D32 D(18,3,4,5) -107.9366 estimate D2E/DX2 ! ! D33 D(18,3,4,14) 147.2887 estimate D2E/DX2 ! ! D34 D(18,3,4,17) 23.7883 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -66.8968 estimate D2E/DX2 ! ! D36 D(3,4,5,9) -179.097 estimate D2E/DX2 ! ! D37 D(3,4,5,13) 55.9462 estimate D2E/DX2 ! ! D38 D(14,4,5,6) 35.5521 estimate D2E/DX2 ! ! D39 D(14,4,5,9) -76.6481 estimate D2E/DX2 ! ! D40 D(14,4,5,13) 158.3951 estimate D2E/DX2 ! ! D41 D(17,4,5,6) 162.4201 estimate D2E/DX2 ! ! D42 D(17,4,5,9) 50.22 estimate D2E/DX2 ! ! D43 D(17,4,5,13) -74.7368 estimate D2E/DX2 ! ! D44 D(3,4,14,1) 52.8325 estimate D2E/DX2 ! ! D45 D(3,4,14,15) 170.9168 estimate D2E/DX2 ! ! D46 D(3,4,14,16) -64.3152 estimate D2E/DX2 ! ! D47 D(5,4,14,1) -55.7052 estimate D2E/DX2 ! ! D48 D(5,4,14,15) 62.3791 estimate D2E/DX2 ! ! D49 D(5,4,14,16) -172.8529 estimate D2E/DX2 ! ! D50 D(17,4,14,1) 176.2806 estimate D2E/DX2 ! ! D51 D(17,4,14,15) -65.6352 estimate D2E/DX2 ! ! D52 D(17,4,14,16) 59.1329 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,5,6,7) -119.9452 estimate D2E/DX2 ! ! D55 D(4,5,6,12) 122.2497 estimate D2E/DX2 ! ! D56 D(9,5,6,1) 119.9452 estimate D2E/DX2 ! ! D57 D(9,5,6,7) 0.0 estimate D2E/DX2 ! ! D58 D(9,5,6,12) -117.8051 estimate D2E/DX2 ! ! D59 D(13,5,6,1) -122.2497 estimate D2E/DX2 ! ! D60 D(13,5,6,7) 117.8051 estimate D2E/DX2 ! ! D61 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D62 D(4,5,9,8) 123.067 estimate D2E/DX2 ! ! D63 D(4,5,9,10) -55.4122 estimate D2E/DX2 ! ! D64 D(6,5,9,8) 11.1028 estimate D2E/DX2 ! ! D65 D(6,5,9,10) -167.3764 estimate D2E/DX2 ! ! D66 D(13,5,9,8) -109.9623 estimate D2E/DX2 ! ! D67 D(13,5,9,10) 71.5585 estimate D2E/DX2 ! ! D68 D(1,6,7,8) -123.067 estimate D2E/DX2 ! ! D69 D(1,6,7,11) 55.4122 estimate D2E/DX2 ! ! D70 D(5,6,7,8) -11.1029 estimate D2E/DX2 ! ! D71 D(5,6,7,11) 167.3764 estimate D2E/DX2 ! ! D72 D(12,6,7,8) 109.9623 estimate D2E/DX2 ! ! D73 D(12,6,7,11) -71.5585 estimate D2E/DX2 ! ! D74 D(6,7,8,9) 19.5115 estimate D2E/DX2 ! ! D75 D(11,7,8,9) -158.9862 estimate D2E/DX2 ! ! D76 D(7,8,9,5) -19.5114 estimate D2E/DX2 ! ! D77 D(7,8,9,10) 158.9862 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 1.512573 3 6 0 1.276382 0.000000 1.917357 4 6 0 2.148087 0.000000 0.681231 5 6 0 1.978713 1.390547 0.036253 6 6 0 0.510123 1.390547 -0.429486 7 6 0 0.607090 1.591969 -1.925068 8 8 0 1.890131 1.937738 -2.232711 9 6 0 2.761381 1.591969 -1.241870 10 8 0 3.955940 1.444663 -1.380794 11 8 0 -0.289082 1.444663 -2.727033 12 1 0 -0.094488 2.222318 0.005499 13 1 0 2.222137 2.222318 0.740178 14 6 0 1.253994 -0.875457 -0.226813 15 1 0 1.590994 -0.914315 -1.289456 16 1 0 1.134865 -1.920830 0.148831 17 1 0 3.189560 -0.370552 0.830053 18 1 0 1.645920 0.034716 2.955009 19 1 0 -0.900004 0.034716 2.147611 20 1 0 -0.936894 -0.370552 -0.478584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512573 0.000000 3 C 2.303347 1.339030 0.000000 4 C 2.253520 2.303347 1.512573 0.000000 5 C 2.418727 2.833451 2.442425 1.542175 0.000000 6 C 1.542175 2.442425 2.833451 2.418727 1.540672 7 C 2.570761 3.836704 4.212665 3.420794 2.401812 8 O 3.508906 4.621101 4.621101 3.508906 2.335693 9 C 3.420794 4.212665 3.836704 2.570761 1.512197 10 O 4.432054 5.109607 4.488305 3.099569 2.433183 11 O 3.099569 4.488304 5.109607 4.432054 3.575133 12 H 2.224332 2.686800 3.236229 3.228692 2.234043 13 H 3.228692 3.236229 2.686800 2.224332 1.116516 14 C 1.546082 2.316115 2.316115 1.546082 2.393574 15 H 2.242751 3.349418 3.349418 2.242751 2.687047 16 H 2.235991 2.614823 2.614823 2.235991 3.419061 17 H 3.316563 3.282748 2.231543 1.115402 2.279855 18 H 3.382652 2.188808 1.102037 2.328829 3.235455 19 H 2.328829 1.102037 2.188808 3.382652 3.818785 20 H 1.115402 2.231543 3.282748 3.316563 3.444893 6 7 8 9 10 6 C 0.000000 7 C 1.512197 0.000000 8 O 2.335693 1.363963 0.000000 9 C 2.401812 2.260028 1.363963 0.000000 10 O 3.575133 3.395987 2.288329 1.211599 0.000000 11 O 2.433183 1.211599 2.288329 3.395987 4.453378 12 H 1.116516 2.148637 3.004876 3.179505 4.351152 13 H 2.234043 3.179505 3.004876 2.148637 2.847691 14 C 2.393574 3.064433 3.513170 3.064433 3.743680 15 H 2.687047 2.766502 3.018845 2.766502 3.341570 16 H 3.419061 4.113316 4.596816 4.113316 4.650243 17 H 3.444893 4.255741 4.049350 2.885774 2.961450 18 H 3.818785 5.226792 5.531145 4.613360 5.111099 19 H 3.235455 4.613360 5.531145 5.226792 6.165856 20 H 2.279855 2.885774 4.049350 4.255741 5.296113 11 12 13 14 15 11 O 0.000000 12 H 2.847691 0.000000 13 H 4.351152 2.430330 0.000000 14 C 3.743680 3.386529 3.386529 0.000000 15 H 3.341570 3.788961 3.788961 1.115477 0.000000 16 H 4.650243 4.324064 4.324064 1.117187 1.813780 17 H 5.296113 4.264719 2.768927 2.262368 2.709873 18 H 6.165856 4.063770 3.165929 3.332568 4.349616 19 H 5.111099 3.165928 4.063770 3.332568 4.349616 20 H 2.961450 2.768927 4.264719 2.262368 2.709872 16 17 18 19 20 16 H 0.000000 17 H 2.662555 0.000000 18 H 3.458319 2.657537 0.000000 19 H 3.458319 4.315638 2.670883 0.000000 20 H 2.662555 4.328990 4.315638 2.657537 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 -0.088393 1.204043 -1.126760 2 6 0 0.804461 2.336128 -0.669515 3 6 0 0.804461 2.336128 0.669515 4 6 0 -0.088393 1.204043 1.126760 5 6 0 0.654429 -0.099599 0.770336 6 6 0 0.654429 -0.099599 -0.770336 7 6 0 -0.088393 -1.366716 -1.130014 8 8 0 -0.238683 -2.115633 0.000000 9 6 0 -0.088393 -1.366716 1.130014 10 8 0 -0.509682 -1.663011 2.226689 11 8 0 -0.509682 -1.663011 -2.226689 12 1 0 1.677473 -0.145608 -1.215165 13 1 0 1.677473 -0.145608 1.215165 14 6 0 -1.144421 1.278774 0.000000 15 1 0 -1.865284 0.427513 0.000000 16 1 0 -1.721194 2.235560 0.000000 17 1 0 -0.486460 1.297694 2.164495 18 1 0 1.375055 3.003548 1.335442 19 1 0 1.375055 3.003548 -1.335442 20 1 0 -0.486460 1.297694 -2.164495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5933433 1.0437157 0.7340160 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.9454798031 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= 472 RedAO= T EigKep= 6.03D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (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(RM062X) = -573.409129537 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0064 ********************************************************************** 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') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -19.71642 -19.64652 -19.64652 -10.70613 -10.70611 Alpha occ. eigenvalues -- -10.58894 -10.58857 -10.57946 -10.57944 -10.56614 Alpha occ. eigenvalues -- -10.56180 -10.56070 -1.29217 -1.19929 -1.16671 Alpha occ. eigenvalues -- -1.03177 -0.90636 -0.85919 -0.82069 -0.79681 Alpha occ. eigenvalues -- -0.71931 -0.70374 -0.64386 -0.62692 -0.61773 Alpha occ. eigenvalues -- -0.60146 -0.58408 -0.56892 -0.55627 -0.52067 Alpha occ. eigenvalues -- -0.50713 -0.50050 -0.48883 -0.45207 -0.44322 Alpha occ. eigenvalues -- -0.44296 -0.42780 -0.41961 -0.41313 -0.41120 Alpha occ. eigenvalues -- -0.38298 -0.36207 -0.32483 Alpha virt. eigenvalues -- 0.00239 0.01404 0.01928 0.05596 0.08055 Alpha virt. eigenvalues -- 0.09036 0.09231 0.11158 0.11542 0.12221 Alpha virt. eigenvalues -- 0.12291 0.16292 0.17020 0.17952 0.18677 Alpha virt. eigenvalues -- 0.20452 0.20856 0.21806 0.23875 0.26165 Alpha virt. eigenvalues -- 0.27883 0.28065 0.28814 0.28947 0.30235 Alpha virt. eigenvalues -- 0.30926 0.32973 0.33430 0.34017 0.36024 Alpha virt. eigenvalues -- 0.36295 0.37857 0.39143 0.40319 0.40542 Alpha virt. eigenvalues -- 0.41706 0.42288 0.43145 0.43220 0.44503 Alpha virt. eigenvalues -- 0.44535 0.45723 0.46265 0.47473 0.47540 Alpha virt. eigenvalues -- 0.47856 0.48573 0.48741 0.50519 0.51137 Alpha virt. eigenvalues -- 0.51896 0.52954 0.54232 0.55381 0.55908 Alpha virt. eigenvalues -- 0.57715 0.58189 0.59167 0.60516 0.63089 Alpha virt. eigenvalues -- 0.64633 0.64741 0.65910 0.68486 0.69827 Alpha virt. eigenvalues -- 0.69949 0.72154 0.73228 0.74918 0.77111 Alpha virt. eigenvalues -- 0.79393 0.80724 0.82274 0.84701 0.84935 Alpha virt. eigenvalues -- 0.85244 0.88472 0.88541 0.89895 0.92180 Alpha virt. eigenvalues -- 0.92423 0.93158 0.94888 0.96379 0.98393 Alpha virt. eigenvalues -- 0.99884 1.00981 1.01881 1.02377 1.02949 Alpha virt. eigenvalues -- 1.04041 1.04557 1.06126 1.06390 1.07746 Alpha virt. eigenvalues -- 1.10041 1.11880 1.12126 1.14228 1.15243 Alpha virt. eigenvalues -- 1.15926 1.16335 1.16813 1.18026 1.20196 Alpha virt. eigenvalues -- 1.21110 1.21489 1.21628 1.22829 1.23242 Alpha virt. eigenvalues -- 1.24027 1.25550 1.27927 1.27935 1.30044 Alpha virt. eigenvalues -- 1.31042 1.31067 1.31650 1.34924 1.35343 Alpha virt. eigenvalues -- 1.36467 1.37500 1.40452 1.42210 1.42500 Alpha virt. eigenvalues -- 1.42595 1.44725 1.45667 1.46310 1.49503 Alpha virt. eigenvalues -- 1.50072 1.51199 1.53003 1.54051 1.56247 Alpha virt. eigenvalues -- 1.56458 1.58811 1.60644 1.61153 1.61333 Alpha virt. eigenvalues -- 1.63747 1.63982 1.69909 1.70134 1.70702 Alpha virt. eigenvalues -- 1.75333 1.75436 1.78343 1.78556 1.84077 Alpha virt. eigenvalues -- 1.87897 1.89331 1.89832 1.96367 2.00370 Alpha virt. eigenvalues -- 2.03493 2.09778 2.12215 2.15643 2.15678 Alpha virt. eigenvalues -- 2.17723 2.17766 2.19922 2.21557 2.23130 Alpha virt. eigenvalues -- 2.24953 2.25973 2.29623 2.32937 2.34422 Alpha virt. eigenvalues -- 2.36823 2.37660 2.39754 2.41024 2.45380 Alpha virt. eigenvalues -- 2.46110 2.46657 2.48766 2.48911 2.49595 Alpha virt. eigenvalues -- 2.50521 2.52087 2.52474 2.54491 2.56553 Alpha virt. eigenvalues -- 2.57257 2.57759 2.59816 2.61183 2.61856 Alpha virt. eigenvalues -- 2.64143 2.65807 2.66795 2.68342 2.68839 Alpha virt. eigenvalues -- 2.70957 2.72582 2.74416 2.76217 2.76769 Alpha virt. eigenvalues -- 2.78180 2.79824 2.80402 2.81333 2.81694 Alpha virt. eigenvalues -- 2.83881 2.84172 2.86071 2.90366 2.91001 Alpha virt. eigenvalues -- 2.91041 2.92343 2.94092 2.96342 2.96689 Alpha virt. eigenvalues -- 2.98376 2.99935 3.00694 3.01333 3.04218 Alpha virt. eigenvalues -- 3.04612 3.05738 3.06415 3.07621 3.08778 Alpha virt. eigenvalues -- 3.10349 3.11032 3.13064 3.15428 3.16721 Alpha virt. eigenvalues -- 3.17166 3.17614 3.19271 3.19690 3.19852 Alpha virt. eigenvalues -- 3.21029 3.22027 3.23357 3.24619 3.25191 Alpha virt. eigenvalues -- 3.25645 3.27841 3.28472 3.29136 3.29172 Alpha virt. eigenvalues -- 3.30480 3.31262 3.34195 3.34338 3.36093 Alpha virt. eigenvalues -- 3.36948 3.38428 3.39891 3.41414 3.42848 Alpha virt. eigenvalues -- 3.43352 3.43994 3.45541 3.47643 3.47669 Alpha virt. eigenvalues -- 3.51738 3.51947 3.52484 3.53434 3.54611 Alpha virt. eigenvalues -- 3.56876 3.56929 3.60248 3.60265 3.62186 Alpha virt. eigenvalues -- 3.62437 3.64042 3.65177 3.65438 3.67358 Alpha virt. eigenvalues -- 3.67521 3.72909 3.73461 3.74432 3.76254 Alpha virt. eigenvalues -- 3.79197 3.80862 3.80883 3.81832 3.83698 Alpha virt. eigenvalues -- 3.84260 3.85122 3.89046 3.90004 3.90114 Alpha virt. eigenvalues -- 3.90704 3.92419 3.94102 3.94883 3.97459 Alpha virt. eigenvalues -- 3.99304 3.99987 4.00405 4.02394 4.04828 Alpha virt. eigenvalues -- 4.04980 4.06208 4.06896 4.07895 4.09231 Alpha virt. eigenvalues -- 4.09693 4.11158 4.14267 4.15331 4.15341 Alpha virt. eigenvalues -- 4.15830 4.17656 4.18744 4.19419 4.20976 Alpha virt. eigenvalues -- 4.22533 4.23706 4.23727 4.26669 4.27154 Alpha virt. eigenvalues -- 4.31425 4.32128 4.33906 4.35677 4.35782 Alpha virt. eigenvalues -- 4.38204 4.41815 4.42552 4.44857 4.46747 Alpha virt. eigenvalues -- 4.48776 4.50309 4.51728 4.54984 4.55015 Alpha virt. eigenvalues -- 4.56227 4.58978 4.59967 4.61461 4.65273 Alpha virt. eigenvalues -- 4.66114 4.69963 4.71975 4.72275 4.72838 Alpha virt. eigenvalues -- 4.76340 4.78911 4.81161 4.84440 4.84661 Alpha virt. eigenvalues -- 4.86532 4.88460 4.93009 4.94367 4.94803 Alpha virt. eigenvalues -- 4.99036 5.01420 5.02193 5.03925 5.06850 Alpha virt. eigenvalues -- 5.08705 5.09937 5.13003 5.14196 5.15552 Alpha virt. eigenvalues -- 5.17913 5.18164 5.18890 5.19846 5.21972 Alpha virt. eigenvalues -- 5.23539 5.28253 5.28308 5.29334 5.35909 Alpha virt. eigenvalues -- 5.37364 5.43473 5.44260 5.47216 5.48081 Alpha virt. eigenvalues -- 5.49961 5.52452 5.56631 5.58133 5.62778 Alpha virt. eigenvalues -- 5.68962 5.74303 5.81106 5.83573 5.86963 Alpha virt. eigenvalues -- 5.89752 5.92869 6.01125 6.01516 6.12070 Alpha virt. eigenvalues -- 6.15584 6.19269 6.20940 6.21133 6.37532 Alpha virt. eigenvalues -- 6.38483 6.39530 6.41166 6.48092 6.64159 Alpha virt. eigenvalues -- 6.67867 6.74505 6.79378 6.81542 6.84830 Alpha virt. eigenvalues -- 6.94673 6.97499 7.01790 7.05137 7.11893 Alpha virt. eigenvalues -- 7.22677 7.30423 9.18467 10.04017 10.45564 Alpha virt. eigenvalues -- 11.38782 11.54023 11.87769 12.08860 12.52388 Alpha virt. eigenvalues -- 12.87876 13.06221 13.23068 13.78717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141893 0.312320 -0.109789 -0.102983 -0.043001 0.270957 2 C 0.312320 5.178278 0.594351 -0.109789 0.008611 -0.067194 3 C -0.109789 0.594351 5.178278 0.312320 -0.067194 0.008611 4 C -0.102983 -0.109789 0.312320 5.141893 0.270957 -0.043001 5 C -0.043001 0.008611 -0.067194 0.270957 5.593178 0.186662 6 C 0.270957 -0.067194 0.008611 -0.043001 0.186662 5.593178 7 C -0.021655 0.002126 0.000011 0.002996 -0.052738 0.256845 8 O 0.006290 -0.000729 -0.000729 0.006290 -0.119322 -0.119322 9 C 0.002996 0.000011 0.002126 -0.021655 0.256845 -0.052738 10 O -0.000090 -0.000143 0.000347 0.009467 -0.113832 0.005846 11 O 0.009467 0.000347 -0.000143 -0.000090 0.005846 -0.113832 12 H -0.025864 -0.002978 -0.002059 0.004768 -0.028642 0.378126 13 H 0.004768 -0.002059 -0.002978 -0.025864 0.378126 -0.028642 14 C 0.311675 -0.070755 -0.070755 0.311675 -0.062928 -0.062928 15 H -0.046513 0.009336 0.009336 -0.046513 -0.002771 -0.002771 16 H -0.030272 -0.000586 -0.000586 -0.030272 0.007472 0.007472 17 H 0.010280 0.002032 -0.023729 0.394550 -0.035094 0.005600 18 H 0.008056 -0.045501 0.401403 -0.039045 0.002967 -0.000440 19 H -0.039045 0.401403 -0.045501 0.008056 -0.000440 0.002967 20 H 0.394550 -0.023729 0.002032 0.010280 0.005600 -0.035094 7 8 9 10 11 12 1 C -0.021655 0.006290 0.002996 -0.000090 0.009467 -0.025864 2 C 0.002126 -0.000729 0.000011 -0.000143 0.000347 -0.002978 3 C 0.000011 -0.000729 0.002126 0.000347 -0.000143 -0.002059 4 C 0.002996 0.006290 -0.021655 0.009467 -0.000090 0.004768 5 C -0.052738 -0.119322 0.256845 -0.113832 0.005846 -0.028642 6 C 0.256845 -0.119322 -0.052738 0.005846 -0.113832 0.378126 7 C 4.410680 0.373816 -0.042952 0.001590 0.770253 -0.015486 8 O 0.373816 7.775680 0.373816 -0.077755 -0.077755 0.000460 9 C -0.042952 0.373816 4.410680 0.770253 0.001590 0.004299 10 O 0.001590 -0.077755 0.770253 7.690953 -0.000030 -0.000132 11 O 0.770253 -0.077755 0.001590 -0.000030 7.690953 -0.000940 12 H -0.015486 0.000460 0.004299 -0.000132 -0.000940 0.493675 13 H 0.004299 0.000460 -0.015486 -0.000940 -0.000132 -0.005830 14 C 0.001641 0.001331 0.001641 -0.001512 -0.001512 0.007041 15 H 0.004833 -0.001805 0.004833 0.000400 0.000400 -0.000020 16 H -0.000166 0.000020 -0.000166 -0.000030 -0.000030 -0.000229 17 H -0.000088 0.000517 -0.000728 0.006594 0.000007 -0.000202 18 H 0.000055 0.000002 -0.000110 0.000029 0.000000 -0.000189 19 H -0.000110 0.000002 0.000055 0.000000 0.000029 0.001388 20 H -0.000728 0.000517 -0.000088 0.000007 0.006594 0.000215 13 14 15 16 17 18 1 C 0.004768 0.311675 -0.046513 -0.030272 0.010280 0.008056 2 C -0.002059 -0.070755 0.009336 -0.000586 0.002032 -0.045501 3 C -0.002978 -0.070755 0.009336 -0.000586 -0.023729 0.401403 4 C -0.025864 0.311675 -0.046513 -0.030272 0.394550 -0.039045 5 C 0.378126 -0.062928 -0.002771 0.007472 -0.035094 0.002967 6 C -0.028642 -0.062928 -0.002771 0.007472 0.005600 -0.000440 7 C 0.004299 0.001641 0.004833 -0.000166 -0.000088 0.000055 8 O 0.000460 0.001331 -0.001805 0.000020 0.000517 0.000002 9 C -0.015486 0.001641 0.004833 -0.000166 -0.000728 -0.000110 10 O -0.000940 -0.001512 0.000400 -0.000030 0.006594 0.000029 11 O -0.000132 -0.001512 0.000400 -0.000030 0.000007 0.000000 12 H -0.005830 0.007041 -0.000020 -0.000229 -0.000202 -0.000189 13 H 0.493675 0.007041 -0.000020 -0.000229 0.000215 0.001388 14 C 0.007041 5.154482 0.429348 0.402730 -0.031713 0.005405 15 H -0.000020 0.429348 0.517589 -0.022996 -0.002067 -0.000150 16 H -0.000229 0.402730 -0.022996 0.526685 -0.002584 -0.000122 17 H 0.000215 -0.031713 -0.002067 -0.002584 0.525301 -0.001262 18 H 0.001388 0.005405 -0.000150 -0.000122 -0.001262 0.527068 19 H -0.000189 0.005405 -0.000150 -0.000122 -0.000212 -0.004525 20 H -0.000202 -0.031713 -0.002067 -0.002584 -0.000080 -0.000212 19 20 1 C -0.039045 0.394550 2 C 0.401403 -0.023729 3 C -0.045501 0.002032 4 C 0.008056 0.010280 5 C -0.000440 0.005600 6 C 0.002967 -0.035094 7 C -0.000110 -0.000728 8 O 0.000002 0.000517 9 C 0.000055 -0.000088 10 O 0.000000 0.000007 11 O 0.000029 0.006594 12 H 0.001388 0.000215 13 H -0.000189 -0.000202 14 C 0.005405 -0.031713 15 H -0.000150 -0.002067 16 H -0.000122 -0.002584 17 H -0.000212 -0.000080 18 H -0.004525 -0.000212 19 H 0.527068 -0.001262 20 H -0.001262 0.525301 Mulliken charges: 1 1 C -0.054039 2 C -0.185351 3 C -0.185351 4 C -0.054039 5 C -0.190301 6 C -0.190301 7 C 0.304778 8 O -0.141784 9 C 0.304778 10 O -0.291023 11 O -0.291023 12 H 0.192600 13 H 0.192600 14 C -0.305596 15 H 0.151767 16 H 0.146596 17 H 0.152662 18 H 0.145182 19 H 0.145182 20 H 0.152662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098624 2 C -0.040170 3 C -0.040170 4 C 0.098624 5 C 0.002299 6 C 0.002299 7 C 0.304778 8 O -0.141784 9 C 0.304778 10 O -0.291023 11 O -0.291023 14 C -0.007233 Electronic spatial extent (au): = 1598.0045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3047 Y= 4.0139 Z= 0.0000 Tot= 4.6285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9556 YY= -74.0249 ZZ= -78.0753 XY= -3.4739 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7296 YY= -1.3396 ZZ= -5.3900 XY= -3.4739 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2531 YYY= 0.4501 ZZZ= 0.0000 XYY= 10.6255 XXY= -4.1793 XXZ= 0.0000 XZZ= 10.1710 YZZ= 23.3746 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.9317 YYYY= -1138.8085 ZZZZ= -755.4494 XXXY= -78.9362 XXXZ= 0.0000 YYYX= -72.0696 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -218.8446 XXZZ= -155.2435 YYZZ= -321.2099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -36.8903 N-N= 7.169454798031D+02 E-N=-2.771150198993D+03 KE= 5.697644938326D+02 Symmetry A' KE= 3.406929555199D+02 Symmetry A" KE= 2.290715383126D+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 -0.016735339 -0.021524940 -0.006121912 2 6 -0.002469844 0.001760169 0.017372708 3 6 -0.007993553 0.001760169 0.015620955 4 6 0.017204784 -0.021524940 0.004641639 5 6 0.001315520 0.014685731 0.010477128 6 6 -0.007113118 0.014685731 0.007804124 7 6 -0.043590570 -0.010945502 -0.006905026 8 8 0.009405673 -0.001343586 -0.029658400 9 6 0.039603107 -0.010945500 0.019478479 10 8 -0.045573202 0.011158801 -0.005695674 11 8 0.040526424 0.011158803 0.021609404 12 1 0.007622278 -0.013324169 -0.008109818 13 1 -0.001555449 -0.013324169 -0.011020383 14 6 0.004653987 -0.008273474 -0.014675163 15 1 -0.003740028 0.001651900 0.011793229 16 1 0.001650715 0.018901310 -0.005205112 17 1 -0.015269816 0.011703660 -0.004331856 18 1 -0.004647456 0.001018173 -0.013764115 19 1 0.011730400 0.001018174 -0.008570148 20 1 0.014975488 0.011703661 0.005259943 ------------------------------------------------------------------- Cartesian Forces: Max 0.045573202 RMS 0.015845152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045635620 RMS 0.007447014 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 --- 0.00475 0.00948 0.00994 0.01187 0.01586 Eigenvalues --- 0.01644 0.01681 0.01891 0.02852 0.02896 Eigenvalues --- 0.03818 0.04031 0.04547 0.04669 0.05039 Eigenvalues --- 0.05351 0.05387 0.05539 0.05776 0.06835 Eigenvalues --- 0.06841 0.07686 0.07912 0.09619 0.11364 Eigenvalues --- 0.11458 0.15964 0.15984 0.17151 0.20784 Eigenvalues --- 0.22399 0.22989 0.24551 0.24986 0.24989 Eigenvalues --- 0.25335 0.27747 0.28263 0.29526 0.30705 Eigenvalues --- 0.30976 0.31851 0.31920 0.31920 0.32027 Eigenvalues --- 0.32035 0.32035 0.33458 0.33458 0.46692 Eigenvalues --- 0.50109 0.51017 0.99205 0.99205 RFO step: Lambda=-1.90263241D-02 EMin= 4.75139431D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02887205 RMS(Int)= 0.00090413 Iteration 2 RMS(Cart)= 0.00090869 RMS(Int)= 0.00036427 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00036427 ClnCor: largest displacement from symmetrization is 8.81D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85835 0.00667 0.00000 0.01793 0.01793 2.87628 R2 2.91429 0.00081 0.00000 0.00372 0.00367 2.91796 R3 2.92167 -0.00242 0.00000 -0.00537 -0.00521 2.91646 R4 2.10780 -0.01872 0.00000 -0.05517 -0.05517 2.05263 R5 2.53040 -0.00706 0.00000 -0.01609 -0.01609 2.51431 R6 2.08255 -0.01449 0.00000 -0.04097 -0.04097 2.04158 R7 2.85835 0.00667 0.00000 0.01793 0.01793 2.87628 R8 2.08255 -0.01449 0.00000 -0.04097 -0.04097 2.04158 R9 2.91429 0.00081 0.00000 0.00372 0.00367 2.91796 R10 2.92167 -0.00242 0.00000 -0.00537 -0.00521 2.91646 R11 2.10780 -0.01872 0.00000 -0.05517 -0.05517 2.05263 R12 2.91145 -0.00184 0.00000 -0.00163 -0.00199 2.90946 R13 2.85764 0.00059 0.00000 0.00177 0.00174 2.85938 R14 2.10991 -0.01721 0.00000 -0.05089 -0.05089 2.05902 R15 2.85764 0.00059 0.00000 0.00177 0.00174 2.85938 R16 2.10991 -0.01721 0.00000 -0.05089 -0.05089 2.05902 R17 2.57752 0.00612 0.00000 0.01137 0.01148 2.58900 R18 2.28959 -0.04564 0.00000 -0.04514 -0.04514 2.24445 R19 2.57752 0.00612 0.00000 0.01137 0.01148 2.58900 R20 2.28959 -0.04564 0.00000 -0.04514 -0.04514 2.24445 R21 2.10795 -0.01242 0.00000 -0.03661 -0.03661 2.07133 R22 2.11118 -0.01961 0.00000 -0.05810 -0.05810 2.05307 A1 1.85302 -0.00066 0.00000 -0.00637 -0.00592 1.84711 A2 1.71803 0.00158 0.00000 0.02843 0.02790 1.74593 A3 2.01426 0.00186 0.00000 0.02209 0.02100 2.03525 A4 1.77361 -0.00241 0.00000 -0.03067 -0.03097 1.74264 A5 2.04643 -0.00226 0.00000 -0.03460 -0.03415 2.01227 A6 2.01553 0.00198 0.00000 0.02472 0.02347 2.03900 A7 1.87790 0.00036 0.00000 0.00147 0.00134 1.87924 A8 2.18492 -0.00046 0.00000 -0.00255 -0.00259 2.18232 A9 2.21964 0.00008 0.00000 0.00028 0.00024 2.21988 A10 1.87790 0.00036 0.00000 0.00147 0.00134 1.87924 A11 2.21964 0.00008 0.00000 0.00028 0.00024 2.21988 A12 2.18492 -0.00046 0.00000 -0.00255 -0.00259 2.18232 A13 1.85302 -0.00066 0.00000 -0.00637 -0.00592 1.84711 A14 1.71803 0.00158 0.00000 0.02843 0.02790 1.74593 A15 2.01426 0.00186 0.00000 0.02209 0.02100 2.03525 A16 1.77361 -0.00241 0.00000 -0.03067 -0.03097 1.74264 A17 2.04643 -0.00226 0.00000 -0.03460 -0.03415 2.01227 A18 2.01553 0.00198 0.00000 0.02472 0.02347 2.03900 A19 1.80402 0.00007 0.00000 0.00047 0.00043 1.80445 A20 2.00066 -0.00047 0.00000 -0.00948 -0.00919 1.99147 A21 1.96503 0.00011 0.00000 0.00424 0.00426 1.96930 A22 1.81095 -0.00057 0.00000 -0.00387 -0.00416 1.80679 A23 1.98058 0.00046 0.00000 0.00947 0.00938 1.98996 A24 1.89738 0.00034 0.00000 -0.00101 -0.00103 1.89635 A25 1.80402 0.00007 0.00000 0.00047 0.00043 1.80445 A26 2.00066 -0.00047 0.00000 -0.00948 -0.00919 1.99147 A27 1.96503 0.00011 0.00000 0.00424 0.00426 1.96930 A28 1.81095 -0.00057 0.00000 -0.00387 -0.00416 1.80679 A29 1.98058 0.00046 0.00000 0.00947 0.00938 1.98996 A30 1.89738 0.00034 0.00000 -0.00101 -0.00103 1.89635 A31 1.89353 0.00618 0.00000 0.03095 0.03046 1.92398 A32 2.20311 0.01059 0.00000 0.03538 0.03563 2.23874 A33 2.18622 -0.01677 0.00000 -0.06644 -0.06621 2.12001 A34 1.95277 -0.01029 0.00000 -0.02848 -0.02957 1.92321 A35 1.89353 0.00618 0.00000 0.03095 0.03046 1.92398 A36 2.20311 0.01059 0.00000 0.03538 0.03563 2.23874 A37 2.18622 -0.01677 0.00000 -0.06644 -0.06621 2.12001 A38 1.63309 0.00123 0.00000 0.00530 0.00488 1.63797 A39 1.98725 0.00053 0.00000 0.00423 0.00425 1.99149 A40 1.97581 -0.00175 0.00000 -0.01248 -0.01232 1.96349 A41 1.98725 0.00053 0.00000 0.00423 0.00425 1.99149 A42 1.97581 -0.00175 0.00000 -0.01248 -0.01232 1.96349 A43 1.89646 0.00106 0.00000 0.00942 0.00939 1.90584 D1 -1.21919 -0.00006 0.00000 -0.00167 -0.00157 -1.22076 D2 1.88385 -0.00063 0.00000 -0.02274 -0.02257 1.86128 D3 0.60947 -0.00225 0.00000 -0.02620 -0.02666 0.58281 D4 -2.57067 -0.00282 0.00000 -0.04728 -0.04766 -2.61833 D5 2.76496 0.00213 0.00000 0.03361 0.03371 2.79867 D6 -0.41518 0.00156 0.00000 0.01253 0.01271 -0.40247 D7 1.16757 -0.00017 0.00000 0.00060 0.00059 1.16816 D8 3.12583 -0.00101 0.00000 -0.00791 -0.00812 3.11771 D9 -0.97645 -0.00084 0.00000 -0.01355 -0.01352 -0.98996 D10 -0.62050 -0.00087 0.00000 -0.01776 -0.01734 -0.63784 D11 1.33776 -0.00171 0.00000 -0.02627 -0.02604 1.31172 D12 -2.76452 -0.00153 0.00000 -0.03191 -0.03144 -2.79596 D13 -2.83477 -0.00006 0.00000 -0.00305 -0.00322 -2.83799 D14 -0.87650 -0.00090 0.00000 -0.01156 -0.01193 -0.88843 D15 1.30440 -0.00073 0.00000 -0.01720 -0.01732 1.28708 D16 -0.92210 0.00353 0.00000 0.04640 0.04666 -0.87544 D17 -2.98306 0.00211 0.00000 0.03746 0.03785 -2.94521 D18 1.12251 0.00168 0.00000 0.03146 0.03179 1.15430 D19 0.97224 0.00272 0.00000 0.04041 0.04030 1.01254 D20 -1.08872 0.00130 0.00000 0.03147 0.03150 -1.05722 D21 3.01685 0.00087 0.00000 0.02546 0.02544 3.04229 D22 -3.07668 -0.00076 0.00000 -0.01158 -0.01212 -3.08879 D23 1.14555 -0.00218 0.00000 -0.02052 -0.02092 1.12463 D24 -1.03206 -0.00261 0.00000 -0.02653 -0.02698 -1.05904 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.10205 -0.00060 0.00000 -0.02170 -0.02166 3.08038 D27 -3.10205 0.00060 0.00000 0.02170 0.02166 -3.08038 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21919 0.00006 0.00000 0.00167 0.00157 1.22076 D30 -0.60947 0.00225 0.00000 0.02620 0.02666 -0.58281 D31 -2.76496 -0.00213 0.00000 -0.03361 -0.03371 -2.79867 D32 -1.88385 0.00063 0.00000 0.02274 0.02257 -1.86128 D33 2.57067 0.00282 0.00000 0.04728 0.04766 2.61833 D34 0.41518 -0.00156 0.00000 -0.01253 -0.01271 0.40247 D35 -1.16757 0.00017 0.00000 -0.00060 -0.00059 -1.16816 D36 -3.12583 0.00101 0.00000 0.00791 0.00812 -3.11771 D37 0.97645 0.00084 0.00000 0.01355 0.01352 0.98996 D38 0.62050 0.00087 0.00000 0.01776 0.01734 0.63784 D39 -1.33776 0.00171 0.00000 0.02627 0.02604 -1.31172 D40 2.76452 0.00153 0.00000 0.03191 0.03144 2.79596 D41 2.83477 0.00006 0.00000 0.00305 0.00322 2.83799 D42 0.87650 0.00090 0.00000 0.01156 0.01193 0.88843 D43 -1.30440 0.00073 0.00000 0.01720 0.01732 -1.28708 D44 0.92210 -0.00353 0.00000 -0.04640 -0.04666 0.87544 D45 2.98306 -0.00211 0.00000 -0.03746 -0.03785 2.94521 D46 -1.12251 -0.00168 0.00000 -0.03146 -0.03179 -1.15430 D47 -0.97224 -0.00272 0.00000 -0.04041 -0.04030 -1.01254 D48 1.08872 -0.00130 0.00000 -0.03147 -0.03150 1.05722 D49 -3.01685 -0.00087 0.00000 -0.02546 -0.02544 -3.04229 D50 3.07668 0.00076 0.00000 0.01158 0.01212 3.08879 D51 -1.14555 0.00218 0.00000 0.02052 0.02092 -1.12463 D52 1.03206 0.00261 0.00000 0.02653 0.02698 1.05904 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09344 0.00073 0.00000 0.01193 0.01172 -2.08171 D55 2.13366 0.00044 0.00000 0.01075 0.01081 2.14447 D56 2.09344 -0.00073 0.00000 -0.01193 -0.01172 2.08171 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.05609 -0.00029 0.00000 -0.00118 -0.00091 -2.05700 D59 -2.13366 -0.00044 0.00000 -0.01075 -0.01081 -2.14447 D60 2.05609 0.00029 0.00000 0.00118 0.00091 2.05700 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.14792 -0.00093 0.00000 -0.04159 -0.04230 2.10562 D63 -0.96713 -0.00071 0.00000 -0.03620 -0.03652 -1.00365 D64 0.19378 -0.00047 0.00000 -0.03560 -0.03631 0.15748 D65 -2.92127 -0.00025 0.00000 -0.03022 -0.03052 -2.95179 D66 -1.91920 -0.00086 0.00000 -0.04402 -0.04446 -1.96366 D67 1.24893 -0.00064 0.00000 -0.03864 -0.03868 1.21026 D68 -2.14792 0.00093 0.00000 0.04159 0.04230 -2.10562 D69 0.96713 0.00071 0.00000 0.03620 0.03652 1.00365 D70 -0.19378 0.00047 0.00000 0.03560 0.03631 -0.15748 D71 2.92127 0.00025 0.00000 0.03022 0.03052 2.95179 D72 1.91920 0.00086 0.00000 0.04402 0.04446 1.96366 D73 -1.24893 0.00064 0.00000 0.03864 0.03868 -1.21026 D74 0.34054 -0.00349 0.00000 -0.07141 -0.07080 0.26973 D75 -2.77483 -0.00379 0.00000 -0.06800 -0.06727 -2.84211 D76 -0.34054 0.00349 0.00000 0.07141 0.07080 -0.26973 D77 2.77483 0.00379 0.00000 0.06800 0.06727 2.84211 Item Value Threshold Converged? Maximum Force 0.045636 0.000450 NO RMS Force 0.007447 0.000300 NO Maximum Displacement 0.140533 0.001800 NO RMS Displacement 0.029140 0.001200 NO Predicted change in Energy=-1.067490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005558 -0.013375 0.015661 2 6 0 -0.003507 -0.007373 1.537711 3 6 0 1.264761 -0.007373 1.939921 4 6 0 2.143604 -0.013375 0.697232 5 6 0 1.972643 1.379775 0.053649 6 6 0 0.505058 1.379775 -0.411771 7 6 0 0.608950 1.567002 -1.909661 8 8 0 1.899362 1.863371 -2.261817 9 6 0 2.750981 1.567003 -1.230351 10 8 0 3.920650 1.456290 -1.404368 11 8 0 -0.246656 1.456290 -2.725961 12 1 0 -0.090944 2.193357 0.000613 13 1 0 2.222056 2.193357 0.734142 14 6 0 1.261871 -0.852434 -0.251651 15 1 0 1.593205 -0.842468 -1.296428 16 1 0 1.156704 -1.881666 0.079967 17 1 0 3.170862 -0.340677 0.829362 18 1 0 1.627624 0.048829 2.955966 19 1 0 -0.885603 0.048829 2.158937 20 1 0 -0.921215 -0.340678 -0.468373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522063 0.000000 3 C 2.305759 1.330518 0.000000 4 C 2.254647 2.305759 1.522063 0.000000 5 C 2.419832 2.834041 2.446078 1.544116 0.000000 6 C 1.544116 2.446078 2.834041 2.419832 1.539617 7 C 2.565556 3.839028 4.210467 3.413011 2.397770 8 O 3.512521 4.642953 4.642953 3.512521 2.366563 9 C 3.413011 4.210467 3.839028 2.565556 1.513117 10 O 4.426229 5.118315 4.514458 3.120021 2.434420 11 O 3.120021 4.514458 5.118315 4.426229 3.557720 12 H 2.208435 2.685802 3.231419 3.216854 2.218810 13 H 3.216854 3.231419 2.685802 2.208435 1.089584 14 C 1.543324 2.348856 2.348856 1.543324 2.362448 15 H 2.228231 3.358454 3.358454 2.228231 2.627745 16 H 2.201250 2.642742 2.642742 2.201250 3.362060 17 H 3.295281 3.269475 2.231065 1.086206 2.235490 18 H 3.364007 2.162220 1.080358 2.317754 3.211525 19 H 2.317754 1.080358 2.162220 3.364007 3.791203 20 H 1.086206 2.231065 3.269475 3.295281 3.406887 6 7 8 9 10 6 C 0.000000 7 C 1.513117 0.000000 8 O 2.366563 1.370040 0.000000 9 C 2.397770 2.247167 1.370040 0.000000 10 O 3.557720 3.351855 2.233056 1.187714 0.000000 11 O 2.434420 1.187714 2.233056 3.351855 4.371847 12 H 1.089584 2.128689 3.031302 3.159767 4.313945 13 H 2.218810 3.159767 3.031302 2.128689 2.828731 14 C 2.362448 3.004825 3.438424 3.004825 3.705141 15 H 2.627745 2.674016 2.889165 2.674016 3.273062 16 H 3.362060 4.018951 4.478928 4.018951 4.580895 17 H 3.406887 4.207717 4.003739 2.838655 2.963245 18 H 3.791203 5.197776 5.530973 4.592606 5.123614 19 H 3.211525 4.592606 5.530973 5.197776 6.146394 20 H 2.235490 2.838655 4.003739 4.207717 5.248698 11 12 13 14 15 11 O 0.000000 12 H 2.828731 0.000000 13 H 4.313945 2.426527 0.000000 14 C 3.705141 3.342243 3.342243 0.000000 15 H 3.273062 3.706063 3.706063 1.096102 0.000000 16 H 4.580895 4.262480 4.262480 1.086439 1.779024 17 H 5.248698 4.212782 2.707514 2.252716 2.694397 18 H 6.146394 4.035665 3.144654 3.351843 4.344933 19 H 5.123614 3.144654 4.035665 3.351843 4.344933 20 H 2.963245 2.707514 4.212782 2.252716 2.694397 16 17 18 19 20 16 H 0.000000 17 H 2.644442 0.000000 18 H 3.495704 2.656264 0.000000 19 H 3.495704 4.286536 2.636583 0.000000 20 H 2.644442 4.292925 4.286536 2.656264 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 -0.308600 1.180582 -1.127324 2 6 0 0.366563 2.464065 -0.665259 3 6 0 0.366563 2.464065 0.665259 4 6 0 -0.308600 1.180582 1.127324 5 6 0 0.667553 0.038828 0.769809 6 6 0 0.667553 0.038828 -0.769809 7 6 0 0.159618 -1.341885 -1.123583 8 8 0 0.087255 -2.122484 0.000000 9 6 0 0.159618 -1.341885 1.123583 10 8 0 -0.178511 -1.751478 2.185923 11 8 0 -0.178511 -1.751478 -2.185923 12 1 0 1.653932 0.171489 -1.213263 13 1 0 1.653932 0.171489 1.213263 14 6 0 -1.347451 1.002316 0.000000 15 1 0 -1.844868 0.025579 0.000000 16 1 0 -2.099629 1.786267 0.000000 17 1 0 -0.684156 1.168041 2.146463 18 1 0 0.813088 3.199822 1.318291 19 1 0 0.813088 3.199822 -1.318291 20 1 0 -0.684156 1.168041 -2.146463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6320277 1.0398087 0.7379097 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.1635216774 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= 472 RedAO= T EigKep= 5.79D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995761 0.000000 0.000000 -0.091976 Ang= -10.55 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -573.419654890 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0056 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 -0.001030464 -0.007587610 0.000013707 2 6 0.001761731 -0.000572051 -0.000780977 3 6 -0.000989665 -0.000572051 -0.001653537 4 6 0.000834231 -0.007587610 0.000605065 5 6 -0.002247703 0.007612668 0.000075438 6 6 0.001793423 0.007612668 0.001357015 7 6 -0.012612169 -0.002537879 -0.002162175 8 8 0.001377501 -0.003297182 -0.004343598 9 6 0.011553169 -0.002537879 0.005501463 10 8 -0.002619307 0.002766291 0.001108942 11 8 0.001501497 0.002766291 0.002415787 12 1 -0.000611212 -0.001114820 -0.001265074 13 1 0.001228573 -0.001114820 -0.000681616 14 6 -0.000102630 -0.001511272 0.000323618 15 1 -0.000613558 0.000765274 0.001934698 16 1 -0.000126676 -0.000188000 0.000399441 17 1 0.000125027 0.002746571 -0.000709604 18 1 0.000525837 0.000802419 -0.000651310 19 1 -0.000054378 0.000802419 -0.000835316 20 1 0.000306772 0.002746571 -0.000651966 ------------------------------------------------------------------- Cartesian Forces: Max 0.012612169 RMS 0.003384822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006589214 RMS 0.001403294 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= -1.05D-02 DEPred=-1.07D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0349D+00 Trust test= 9.86D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00897 0.00955 0.01193 0.01546 Eigenvalues --- 0.01621 0.01622 0.01886 0.02908 0.02988 Eigenvalues --- 0.03723 0.04257 0.04486 0.04720 0.04730 Eigenvalues --- 0.05369 0.05378 0.05519 0.05764 0.06757 Eigenvalues --- 0.07054 0.07781 0.07919 0.09637 0.11474 Eigenvalues --- 0.11525 0.15914 0.15948 0.17093 0.20919 Eigenvalues --- 0.22501 0.23065 0.24492 0.24807 0.24986 Eigenvalues --- 0.26624 0.27764 0.27907 0.29570 0.30633 Eigenvalues --- 0.30940 0.31774 0.31920 0.31957 0.31983 Eigenvalues --- 0.32035 0.32858 0.33458 0.33931 0.46984 Eigenvalues --- 0.50154 0.50879 0.96464 0.99205 RFO step: Lambda=-2.64311414D-03 EMin= 4.77362121D-03 Quartic linear search produced a step of 0.07914. Iteration 1 RMS(Cart)= 0.02185256 RMS(Int)= 0.00078026 Iteration 2 RMS(Cart)= 0.00100504 RMS(Int)= 0.00021012 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00021012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021012 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87628 -0.00191 0.00142 -0.00561 -0.00417 2.87212 R2 2.91796 0.00410 0.00029 0.01507 0.01535 2.93330 R3 2.91646 0.00049 -0.00041 0.00040 -0.00005 2.91641 R4 2.05263 -0.00080 -0.00437 -0.00267 -0.00704 2.04560 R5 2.51431 -0.00098 -0.00127 -0.00028 -0.00146 2.51286 R6 2.04158 -0.00039 -0.00324 -0.00128 -0.00452 2.03706 R7 2.87628 -0.00191 0.00142 -0.00561 -0.00417 2.87212 R8 2.04158 -0.00039 -0.00324 -0.00128 -0.00452 2.03706 R9 2.91796 0.00410 0.00029 0.01507 0.01535 2.93330 R10 2.91646 0.00049 -0.00041 0.00040 -0.00005 2.91641 R11 2.05263 -0.00080 -0.00437 -0.00267 -0.00704 2.04560 R12 2.90946 0.00197 -0.00016 0.00170 0.00156 2.91102 R13 2.85938 -0.00062 0.00014 -0.00306 -0.00291 2.85646 R14 2.05902 -0.00098 -0.00403 -0.00328 -0.00731 2.05171 R15 2.85938 -0.00062 0.00014 -0.00306 -0.00291 2.85646 R16 2.05902 -0.00098 -0.00403 -0.00328 -0.00731 2.05171 R17 2.58900 0.00659 0.00091 0.01548 0.01634 2.60534 R18 2.24445 -0.00300 -0.00357 -0.00349 -0.00706 2.23740 R19 2.58900 0.00659 0.00091 0.01548 0.01634 2.60534 R20 2.24445 -0.00300 -0.00357 -0.00349 -0.00706 2.23740 R21 2.07133 -0.00203 -0.00290 -0.00674 -0.00964 2.06169 R22 2.05307 0.00031 -0.00460 0.00102 -0.00358 2.04949 A1 1.84711 -0.00049 -0.00047 -0.00941 -0.00991 1.83719 A2 1.74593 -0.00079 0.00221 -0.00679 -0.00458 1.74135 A3 2.03525 0.00075 0.00166 0.00899 0.01033 2.04558 A4 1.74264 0.00101 -0.00245 0.01316 0.01069 1.75333 A5 2.01227 -0.00131 -0.00270 -0.01948 -0.02214 1.99013 A6 2.03900 0.00086 0.00186 0.01437 0.01614 2.05514 A7 1.87924 0.00056 0.00011 0.00105 0.00111 1.88036 A8 2.18232 -0.00103 -0.00021 -0.00598 -0.00634 2.17598 A9 2.21988 0.00043 0.00002 0.00347 0.00332 2.22320 A10 1.87924 0.00056 0.00011 0.00105 0.00111 1.88036 A11 2.21988 0.00043 0.00002 0.00347 0.00332 2.22320 A12 2.18232 -0.00103 -0.00021 -0.00598 -0.00634 2.17598 A13 1.84711 -0.00049 -0.00047 -0.00941 -0.00991 1.83719 A14 1.74593 -0.00079 0.00221 -0.00679 -0.00458 1.74135 A15 2.03525 0.00075 0.00166 0.00899 0.01033 2.04558 A16 1.74264 0.00101 -0.00245 0.01316 0.01069 1.75333 A17 2.01227 -0.00131 -0.00270 -0.01948 -0.02214 1.99013 A18 2.03900 0.00086 0.00186 0.01437 0.01614 2.05514 A19 1.80445 -0.00051 0.00003 -0.00117 -0.00115 1.80330 A20 1.99147 -0.00208 -0.00073 -0.01815 -0.01869 1.97277 A21 1.96930 0.00110 0.00034 0.00322 0.00341 1.97271 A22 1.80679 0.00215 -0.00033 0.01041 0.00970 1.81649 A23 1.98996 -0.00020 0.00074 0.00947 0.01036 2.00032 A24 1.89635 -0.00042 -0.00008 -0.00303 -0.00315 1.89320 A25 1.80445 -0.00051 0.00003 -0.00117 -0.00115 1.80330 A26 1.99147 -0.00208 -0.00073 -0.01815 -0.01869 1.97277 A27 1.96930 0.00110 0.00034 0.00322 0.00341 1.97271 A28 1.80679 0.00215 -0.00033 0.01041 0.00970 1.81649 A29 1.98996 -0.00020 0.00074 0.00947 0.01036 2.00032 A30 1.89635 -0.00042 -0.00008 -0.00303 -0.00315 1.89320 A31 1.92398 -0.00290 0.00241 -0.00971 -0.00831 1.91567 A32 2.23874 0.00130 0.00282 0.00441 0.00757 2.24631 A33 2.12001 0.00160 -0.00524 0.00608 0.00118 2.12119 A34 1.92321 0.00190 -0.00234 0.02213 0.01839 1.94160 A35 1.92398 -0.00290 0.00241 -0.00971 -0.00831 1.91567 A36 2.23874 0.00130 0.00282 0.00441 0.00757 2.24631 A37 2.12001 0.00160 -0.00524 0.00608 0.00118 2.12119 A38 1.63797 0.00012 0.00039 0.00074 0.00109 1.63906 A39 1.99149 -0.00050 0.00034 -0.00482 -0.00450 1.98699 A40 1.96349 0.00025 -0.00097 0.00151 0.00056 1.96405 A41 1.99149 -0.00050 0.00034 -0.00482 -0.00450 1.98699 A42 1.96349 0.00025 -0.00097 0.00151 0.00056 1.96405 A43 1.90584 0.00034 0.00074 0.00501 0.00576 1.91160 D1 -1.22076 -0.00056 -0.00012 -0.00505 -0.00520 -1.22596 D2 1.86128 -0.00105 -0.00179 -0.02989 -0.03166 1.82961 D3 0.58281 0.00013 -0.00211 0.00442 0.00225 0.58506 D4 -2.61833 -0.00035 -0.00377 -0.02043 -0.02421 -2.64254 D5 2.79867 0.00108 0.00267 0.02286 0.02564 2.82431 D6 -0.40247 0.00060 0.00101 -0.00199 -0.00083 -0.40330 D7 1.16816 -0.00023 0.00005 0.00289 0.00296 1.17112 D8 3.11771 0.00111 -0.00064 0.00661 0.00565 3.12336 D9 -0.98996 -0.00026 -0.00107 -0.00975 -0.01094 -1.00090 D10 -0.63784 0.00040 -0.00137 0.00807 0.00682 -0.63102 D11 1.31172 0.00173 -0.00206 0.01179 0.00951 1.32123 D12 -2.79596 0.00036 -0.00249 -0.00457 -0.00708 -2.80303 D13 -2.83799 -0.00066 -0.00025 -0.00820 -0.00819 -2.84618 D14 -0.88843 0.00067 -0.00094 -0.00449 -0.00550 -0.89393 D15 1.28708 -0.00069 -0.00137 -0.02084 -0.02209 1.26499 D16 -0.87544 -0.00010 0.00369 -0.00810 -0.00438 -0.87982 D17 -2.94521 0.00057 0.00300 -0.00146 0.00159 -2.94361 D18 1.15430 0.00031 0.00252 -0.00563 -0.00305 1.15125 D19 1.01254 -0.00056 0.00319 -0.01636 -0.01327 0.99927 D20 -1.05722 0.00011 0.00249 -0.00972 -0.00730 -1.06452 D21 3.04229 -0.00015 0.00201 -0.01388 -0.01195 3.03034 D22 -3.08879 -0.00097 -0.00096 -0.02296 -0.02394 -3.11273 D23 1.12463 -0.00030 -0.00166 -0.01632 -0.01797 1.10666 D24 -1.05904 -0.00056 -0.00214 -0.02048 -0.02262 -1.08166 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.08038 -0.00056 -0.00171 -0.02596 -0.02782 3.05256 D27 -3.08038 0.00056 0.00171 0.02596 0.02782 -3.05256 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.22076 0.00056 0.00012 0.00505 0.00520 1.22596 D30 -0.58281 -0.00013 0.00211 -0.00442 -0.00225 -0.58506 D31 -2.79867 -0.00108 -0.00267 -0.02286 -0.02564 -2.82431 D32 -1.86128 0.00105 0.00179 0.02989 0.03166 -1.82961 D33 2.61833 0.00035 0.00377 0.02043 0.02421 2.64254 D34 0.40247 -0.00060 -0.00101 0.00199 0.00083 0.40330 D35 -1.16816 0.00023 -0.00005 -0.00289 -0.00296 -1.17112 D36 -3.11771 -0.00111 0.00064 -0.00661 -0.00565 -3.12336 D37 0.98996 0.00026 0.00107 0.00975 0.01094 1.00090 D38 0.63784 -0.00040 0.00137 -0.00807 -0.00682 0.63102 D39 -1.31172 -0.00173 0.00206 -0.01179 -0.00951 -1.32123 D40 2.79596 -0.00036 0.00249 0.00457 0.00708 2.80303 D41 2.83799 0.00066 0.00025 0.00820 0.00819 2.84618 D42 0.88843 -0.00067 0.00094 0.00449 0.00550 0.89393 D43 -1.28708 0.00069 0.00137 0.02084 0.02209 -1.26499 D44 0.87544 0.00010 -0.00369 0.00810 0.00438 0.87982 D45 2.94521 -0.00057 -0.00300 0.00146 -0.00159 2.94361 D46 -1.15430 -0.00031 -0.00252 0.00563 0.00305 -1.15125 D47 -1.01254 0.00056 -0.00319 0.01636 0.01327 -0.99927 D48 1.05722 -0.00011 -0.00249 0.00972 0.00730 1.06452 D49 -3.04229 0.00015 -0.00201 0.01388 0.01195 -3.03034 D50 3.08879 0.00097 0.00096 0.02296 0.02394 3.11273 D51 -1.12463 0.00030 0.00166 0.01632 0.01797 -1.10666 D52 1.05904 0.00056 0.00214 0.02048 0.02262 1.08166 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08171 0.00164 0.00093 0.01632 0.01723 -2.06449 D55 2.14447 0.00089 0.00086 0.00859 0.00943 2.15390 D56 2.08171 -0.00164 -0.00093 -0.01632 -0.01723 2.06449 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.05700 -0.00074 -0.00007 -0.00772 -0.00780 -2.06480 D59 -2.14447 -0.00089 -0.00086 -0.00859 -0.00943 -2.15390 D60 2.05700 0.00074 0.00007 0.00772 0.00780 2.06480 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.10562 -0.00120 -0.00335 -0.05036 -0.05382 2.05181 D63 -1.00365 -0.00106 -0.00289 -0.07842 -0.08144 -1.08509 D64 0.15748 -0.00093 -0.00287 -0.04708 -0.04981 0.10767 D65 -2.95179 -0.00079 -0.00242 -0.07513 -0.07743 -3.02923 D66 -1.96366 -0.00166 -0.00352 -0.06227 -0.06565 -2.02931 D67 1.21026 -0.00151 -0.00306 -0.09033 -0.09328 1.11697 D68 -2.10562 0.00120 0.00335 0.05036 0.05382 -2.05181 D69 1.00365 0.00106 0.00289 0.07842 0.08144 1.08509 D70 -0.15748 0.00093 0.00287 0.04708 0.04981 -0.10767 D71 2.95179 0.00079 0.00242 0.07513 0.07743 3.02923 D72 1.96366 0.00166 0.00352 0.06227 0.06565 2.02931 D73 -1.21026 0.00151 0.00306 0.09033 0.09328 -1.11697 D74 0.26973 -0.00139 -0.00560 -0.07827 -0.08407 0.18567 D75 -2.84211 -0.00126 -0.00532 -0.10409 -0.10952 -2.95162 D76 -0.26973 0.00139 0.00560 0.07827 0.08407 -0.18567 D77 2.84211 0.00126 0.00532 0.10409 0.10952 2.95162 Item Value Threshold Converged? Maximum Force 0.006589 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.145603 0.001800 NO RMS Displacement 0.021636 0.001200 NO Predicted change in Energy=-1.602565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004496 -0.023780 0.010470 2 6 0 -0.000751 -0.014647 1.530296 3 6 0 1.266782 -0.014647 1.932273 4 6 0 2.145728 -0.023780 0.692378 5 6 0 1.971761 1.382094 0.057796 6 6 0 0.503389 1.382094 -0.407874 7 6 0 0.592999 1.556683 -1.906657 8 8 0 1.902496 1.786322 -2.271700 9 6 0 2.762286 1.556683 -1.218703 10 8 0 3.935066 1.512735 -1.375104 11 8 0 -0.275303 1.512735 -2.710353 12 1 0 -0.099350 2.189259 -0.002942 13 1 0 2.230975 2.189259 0.736083 14 6 0 1.261197 -0.867697 -0.249526 15 1 0 1.590993 -0.859298 -1.289454 16 1 0 1.153996 -1.892626 0.088507 17 1 0 3.177557 -0.325357 0.819457 18 1 0 1.632830 0.066893 2.942900 19 1 0 -0.882328 0.066892 2.145260 20 1 0 -0.920979 -0.325357 -0.480327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519859 0.000000 3 C 2.304248 1.329746 0.000000 4 C 2.255762 2.304248 1.519859 0.000000 5 C 2.425760 2.830185 2.441628 1.552237 0.000000 6 C 1.552237 2.441628 2.830185 2.425760 1.540443 7 C 2.555434 3.825476 4.202434 3.415233 2.406355 8 O 3.481579 4.617469 4.617469 3.481579 2.365323 9 C 3.415233 4.202434 3.825476 2.555434 1.511576 10 O 4.449814 5.124929 4.515682 3.136414 2.434099 11 O 3.136414 4.515682 5.124929 4.449814 3.567774 12 H 2.215112 2.686586 3.235518 3.228217 2.223670 13 H 3.228217 3.235518 2.686586 2.215112 1.085716 14 C 1.543300 2.342643 2.342643 1.543300 2.379266 15 H 2.221143 3.346352 3.346352 2.221143 2.642708 16 H 2.200177 2.634198 2.634198 2.200177 3.375422 17 H 3.297100 3.271616 2.232927 1.082483 2.224738 18 H 3.359793 2.161177 1.077964 2.310008 3.188802 19 H 2.310008 1.077964 2.161177 3.359793 3.772676 20 H 1.082483 2.232927 3.271616 3.297100 3.401897 6 7 8 9 10 6 C 0.000000 7 C 1.511576 0.000000 8 O 2.365323 1.378686 0.000000 9 C 2.406355 2.275761 1.378686 0.000000 10 O 3.567774 3.384360 2.238319 1.183979 0.000000 11 O 2.434099 1.183979 2.238319 3.384360 4.417023 12 H 1.085716 2.122176 3.052379 3.172884 4.314745 13 H 2.223670 3.172884 3.052379 2.122176 2.796197 14 C 2.379266 3.011676 3.397686 3.011676 3.752727 15 H 2.642708 2.685870 2.839216 2.685870 3.335949 16 H 3.375422 4.024069 4.434579 4.024069 4.633897 17 H 3.401897 4.201632 3.954771 2.805106 2.961165 18 H 3.772676 5.178700 5.497383 4.562247 5.102540 19 H 3.188802 4.562247 5.497383 5.178700 6.139276 20 H 2.224738 2.805106 3.954771 4.201632 5.268812 11 12 13 14 15 11 O 0.000000 12 H 2.796197 0.000000 13 H 4.314745 2.444703 0.000000 14 C 3.752727 3.355126 3.355126 0.000000 15 H 3.335949 3.715653 3.715653 1.091002 0.000000 16 H 4.633897 4.270951 4.270951 1.084545 1.776938 17 H 5.268812 4.211621 2.688171 2.260375 2.692542 18 H 6.139276 4.022794 3.119657 3.347112 4.332713 19 H 5.102540 3.119657 4.022794 3.347112 4.332713 20 H 2.961165 2.688171 4.211621 2.260375 2.692542 16 17 18 19 20 16 H 0.000000 17 H 2.661846 0.000000 18 H 3.495220 2.655006 0.000000 19 H 3.495220 4.288855 2.638608 0.000000 20 H 2.661846 4.299701 4.288855 2.655006 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 -0.315023 1.179193 -1.127881 2 6 0 0.367951 2.455571 -0.664873 3 6 0 0.367951 2.455571 0.664873 4 6 0 -0.315023 1.179193 1.127881 5 6 0 0.671215 0.035141 0.770222 6 6 0 0.671215 0.035141 -0.770222 7 6 0 0.146969 -1.334112 -1.137880 8 8 0 0.003338 -2.099209 0.000000 9 6 0 0.146969 -1.334112 1.137880 10 8 0 -0.126704 -1.759151 2.208512 11 8 0 -0.126704 -1.759151 -2.208512 12 1 0 1.650191 0.161487 -1.222351 13 1 0 1.650191 0.161487 1.222351 14 6 0 -1.355537 1.014908 0.000000 15 1 0 -1.856739 0.045846 0.000000 16 1 0 -2.096927 1.806476 0.000000 17 1 0 -0.670766 1.151013 2.149851 18 1 0 0.837628 3.171902 1.319304 19 1 0 0.837628 3.171902 -1.319304 20 1 0 -0.670766 1.151013 -2.149851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6117447 1.0452288 0.7360716 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.6139300482 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= 472 RedAO= T EigKep= 5.75D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000981 Ang= 0.11 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -573.421529888 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0055 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 0.001661357 -0.003105266 0.002441627 2 6 0.000700966 0.000009943 -0.001100192 3 6 0.000061194 0.000009943 -0.001303085 4 6 -0.002764842 -0.003105266 0.001037931 5 6 -0.003323628 0.001497127 -0.002411909 6 6 0.004106179 0.001497127 -0.000055668 7 6 0.000473603 0.002257617 0.002047666 8 8 0.000842780 -0.004800703 -0.002657493 9 6 -0.001567127 0.002257617 0.001400483 10 8 0.002061670 0.000433291 -0.000015300 11 8 -0.001676050 0.000433290 -0.001200656 12 1 -0.001814233 0.000032415 0.000506020 13 1 0.001191031 0.000032415 0.001459090 14 6 0.000221249 0.002947694 -0.000697653 15 1 0.000356168 0.000068911 -0.001123087 16 1 -0.000227033 -0.001106616 0.000715891 17 1 0.001762201 0.000002473 0.000043937 18 1 0.000509575 0.000317758 0.001202778 19 1 -0.001109610 0.000317758 0.000689281 20 1 -0.001465452 0.000002473 -0.000979660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800703 RMS 0.001665331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029190 RMS 0.000636735 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.87D-03 DEPred=-1.60D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 8.4853D-01 1.0317D+00 Trust test= 1.17D+00 RLast= 3.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00769 0.00950 0.01063 0.01222 Eigenvalues --- 0.01626 0.01659 0.01899 0.02944 0.02987 Eigenvalues --- 0.03733 0.04336 0.04473 0.04545 0.04780 Eigenvalues --- 0.05346 0.05374 0.05508 0.05748 0.06718 Eigenvalues --- 0.07250 0.07927 0.08180 0.09681 0.11495 Eigenvalues --- 0.11638 0.15822 0.15918 0.16999 0.20807 Eigenvalues --- 0.22744 0.23049 0.24517 0.25000 0.25086 Eigenvalues --- 0.27145 0.27756 0.28705 0.29679 0.30833 Eigenvalues --- 0.31354 0.31918 0.31920 0.31983 0.32035 Eigenvalues --- 0.32439 0.32853 0.33458 0.34335 0.47077 Eigenvalues --- 0.50341 0.50929 0.98089 0.99205 RFO step: Lambda=-1.50411644D-03 EMin= 4.72267965D-03 Quartic linear search produced a step of 0.50232. Iteration 1 RMS(Cart)= 0.02667679 RMS(Int)= 0.00229694 Iteration 2 RMS(Cart)= 0.00204273 RMS(Int)= 0.00095642 Iteration 3 RMS(Cart)= 0.00000991 RMS(Int)= 0.00095639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095639 ClnCor: largest displacement from symmetrization is 8.62D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87212 -0.00035 -0.00209 -0.00194 -0.00385 2.86827 R2 2.93330 0.00186 0.00771 0.01023 0.01786 2.95117 R3 2.91641 -0.00063 -0.00002 -0.00425 -0.00447 2.91195 R4 2.04560 0.00168 -0.00353 0.00720 0.00366 2.04926 R5 2.51286 0.00019 -0.00073 -0.00030 -0.00043 2.51242 R6 2.03706 0.00133 -0.00227 0.00543 0.00316 2.04022 R7 2.87212 -0.00035 -0.00209 -0.00194 -0.00385 2.86827 R8 2.03706 0.00133 -0.00227 0.00543 0.00316 2.04022 R9 2.93330 0.00186 0.00771 0.01023 0.01786 2.95117 R10 2.91641 -0.00063 -0.00002 -0.00425 -0.00447 2.91195 R11 2.04560 0.00168 -0.00353 0.00720 0.00366 2.04926 R12 2.91102 -0.00185 0.00078 -0.00872 -0.00815 2.90287 R13 2.85646 0.00033 -0.00146 0.00107 -0.00036 2.85611 R14 2.05171 0.00122 -0.00367 0.00514 0.00147 2.05318 R15 2.85646 0.00033 -0.00146 0.00107 -0.00036 2.85611 R16 2.05171 0.00122 -0.00367 0.00514 0.00147 2.05318 R17 2.60534 0.00084 0.00821 0.00346 0.01157 2.61690 R18 2.23740 0.00203 -0.00355 0.00255 -0.00099 2.23640 R19 2.60534 0.00084 0.00821 0.00346 0.01157 2.61690 R20 2.23740 0.00203 -0.00355 0.00255 -0.00099 2.23640 R21 2.06169 0.00118 -0.00484 0.00499 0.00015 2.06184 R22 2.04949 0.00129 -0.00180 0.00548 0.00369 2.05318 A1 1.83719 -0.00002 -0.00498 -0.00098 -0.00624 1.83095 A2 1.74135 0.00043 -0.00230 0.01000 0.00768 1.74903 A3 2.04558 -0.00002 0.00519 0.00165 0.00670 2.05228 A4 1.75333 -0.00034 0.00537 -0.00624 -0.00086 1.75247 A5 1.99013 -0.00016 -0.01112 -0.00642 -0.01735 1.97278 A6 2.05514 0.00012 0.00811 0.00232 0.01017 2.06531 A7 1.88036 -0.00015 0.00056 -0.00156 -0.00110 1.87926 A8 2.17598 0.00000 -0.00319 -0.00021 -0.00354 2.17244 A9 2.22320 0.00015 0.00167 0.00112 0.00263 2.22583 A10 1.88036 -0.00015 0.00056 -0.00156 -0.00110 1.87926 A11 2.22320 0.00015 0.00167 0.00112 0.00263 2.22583 A12 2.17598 0.00000 -0.00319 -0.00021 -0.00354 2.17244 A13 1.83719 -0.00002 -0.00498 -0.00098 -0.00624 1.83095 A14 1.74135 0.00043 -0.00230 0.01000 0.00768 1.74903 A15 2.04558 -0.00002 0.00519 0.00165 0.00670 2.05228 A16 1.75333 -0.00034 0.00537 -0.00624 -0.00086 1.75247 A17 1.99013 -0.00016 -0.01112 -0.00642 -0.01735 1.97278 A18 2.05514 0.00012 0.00811 0.00232 0.01017 2.06531 A19 1.80330 0.00003 -0.00058 -0.00105 -0.00154 1.80176 A20 1.97277 -0.00060 -0.00939 -0.01139 -0.01986 1.95291 A21 1.97271 -0.00017 0.00171 -0.00895 -0.00767 1.96504 A22 1.81649 0.00032 0.00487 0.00448 0.00761 1.82410 A23 2.00032 0.00020 0.00520 0.01269 0.01832 2.01863 A24 1.89320 0.00023 -0.00158 0.00493 0.00343 1.89663 A25 1.80330 0.00003 -0.00058 -0.00105 -0.00154 1.80176 A26 1.97277 -0.00060 -0.00939 -0.01139 -0.01986 1.95291 A27 1.97271 -0.00017 0.00171 -0.00895 -0.00767 1.96504 A28 1.81649 0.00032 0.00487 0.00448 0.00761 1.82410 A29 2.00032 0.00020 0.00520 0.01269 0.01832 2.01863 A30 1.89320 0.00023 -0.00158 0.00493 0.00343 1.89663 A31 1.91567 0.00028 -0.00417 0.00642 -0.00317 1.91250 A32 2.24631 -0.00033 0.00380 -0.00421 0.00067 2.24698 A33 2.12119 0.00004 0.00059 -0.00261 -0.00091 2.12027 A34 1.94160 -0.00089 0.00924 0.00743 0.00998 1.95158 A35 1.91567 0.00028 -0.00417 0.00642 -0.00317 1.91250 A36 2.24631 -0.00033 0.00380 -0.00421 0.00067 2.24698 A37 2.12119 0.00004 0.00059 -0.00261 -0.00091 2.12027 A38 1.63906 0.00004 0.00055 -0.00191 -0.00113 1.63793 A39 1.98699 0.00015 -0.00226 0.00209 -0.00036 1.98663 A40 1.96405 -0.00025 0.00028 -0.00305 -0.00272 1.96133 A41 1.98699 0.00015 -0.00226 0.00209 -0.00036 1.98663 A42 1.96405 -0.00025 0.00028 -0.00305 -0.00272 1.96133 A43 1.91160 0.00013 0.00289 0.00295 0.00590 1.91750 D1 -1.22596 -0.00004 -0.00261 -0.00225 -0.00488 -1.23085 D2 1.82961 -0.00011 -0.01591 -0.00988 -0.02571 1.80391 D3 0.58506 -0.00027 0.00113 -0.00590 -0.00488 0.58018 D4 -2.64254 -0.00034 -0.01216 -0.01353 -0.02571 -2.66825 D5 2.82431 0.00021 0.01288 0.00604 0.01886 2.84317 D6 -0.40330 0.00014 -0.00041 -0.00159 -0.00196 -0.40526 D7 1.17112 0.00016 0.00149 0.00250 0.00411 1.17523 D8 3.12336 0.00030 0.00284 0.00230 0.00377 3.12713 D9 -1.00090 0.00000 -0.00549 -0.00723 -0.01293 -1.01383 D10 -0.63102 -0.00018 0.00343 -0.00591 -0.00222 -0.63323 D11 1.32123 -0.00005 0.00478 -0.00611 -0.00256 1.31867 D12 -2.80303 -0.00035 -0.00355 -0.01563 -0.01926 -2.82229 D13 -2.84618 0.00000 -0.00412 -0.00079 -0.00440 -2.85058 D14 -0.89393 0.00013 -0.00276 -0.00099 -0.00474 -0.89867 D15 1.26499 -0.00017 -0.01110 -0.01052 -0.02144 1.24355 D16 -0.87982 0.00041 -0.00220 0.01140 0.00918 -0.87064 D17 -2.94361 0.00016 0.00080 0.00939 0.01032 -2.93329 D18 1.15125 0.00007 -0.00153 0.00618 0.00483 1.15608 D19 0.99927 0.00041 -0.00667 0.01136 0.00436 1.00363 D20 -1.06452 0.00016 -0.00367 0.00935 0.00549 -1.05903 D21 3.03034 0.00007 -0.00600 0.00614 0.00000 3.03035 D22 -3.11273 0.00002 -0.01202 -0.00022 -0.01249 -3.12522 D23 1.10666 -0.00023 -0.00903 -0.00222 -0.01135 1.09531 D24 -1.08166 -0.00032 -0.01136 -0.00543 -0.01684 -1.09850 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.05256 -0.00008 -0.01397 -0.00799 -0.02205 3.03051 D27 -3.05256 0.00008 0.01397 0.00799 0.02205 -3.03051 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.22596 0.00004 0.00261 0.00225 0.00488 1.23085 D30 -0.58506 0.00027 -0.00113 0.00590 0.00488 -0.58018 D31 -2.82431 -0.00021 -0.01288 -0.00604 -0.01886 -2.84317 D32 -1.82961 0.00011 0.01591 0.00988 0.02571 -1.80391 D33 2.64254 0.00034 0.01216 0.01353 0.02571 2.66825 D34 0.40330 -0.00014 0.00041 0.00159 0.00196 0.40526 D35 -1.17112 -0.00016 -0.00149 -0.00250 -0.00411 -1.17523 D36 -3.12336 -0.00030 -0.00284 -0.00230 -0.00377 -3.12713 D37 1.00090 0.00000 0.00549 0.00723 0.01293 1.01383 D38 0.63102 0.00018 -0.00343 0.00591 0.00222 0.63323 D39 -1.32123 0.00005 -0.00478 0.00611 0.00256 -1.31867 D40 2.80303 0.00035 0.00355 0.01563 0.01926 2.82229 D41 2.84618 0.00000 0.00412 0.00079 0.00440 2.85058 D42 0.89393 -0.00013 0.00276 0.00099 0.00474 0.89867 D43 -1.26499 0.00017 0.01110 0.01052 0.02144 -1.24355 D44 0.87982 -0.00041 0.00220 -0.01140 -0.00918 0.87064 D45 2.94361 -0.00016 -0.00080 -0.00939 -0.01032 2.93329 D46 -1.15125 -0.00007 0.00153 -0.00618 -0.00483 -1.15608 D47 -0.99927 -0.00041 0.00667 -0.01136 -0.00436 -1.00363 D48 1.06452 -0.00016 0.00367 -0.00935 -0.00549 1.05903 D49 -3.03034 -0.00007 0.00600 -0.00614 0.00000 -3.03035 D50 3.11273 -0.00002 0.01202 0.00022 0.01249 3.12522 D51 -1.10666 0.00023 0.00903 0.00222 0.01135 -1.09531 D52 1.08166 0.00032 0.01136 0.00543 0.01684 1.09850 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.06449 0.00053 0.00865 0.01124 0.01957 -2.04491 D55 2.15390 -0.00008 0.00474 -0.00446 0.00013 2.15403 D56 2.06449 -0.00053 -0.00865 -0.01124 -0.01957 2.04491 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06480 -0.00060 -0.00392 -0.01570 -0.01944 -2.08424 D59 -2.15390 0.00008 -0.00474 0.00446 -0.00013 -2.15403 D60 2.06480 0.00060 0.00392 0.01570 0.01944 2.08424 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.05181 -0.00093 -0.02703 -0.08681 -0.11414 1.93767 D63 -1.08509 0.00006 -0.04091 0.01161 -0.02961 -1.11470 D64 0.10767 -0.00088 -0.02502 -0.08310 -0.10785 -0.00018 D65 -3.02923 0.00011 -0.03890 0.01533 -0.02333 -3.05255 D66 -2.02931 -0.00141 -0.03298 -0.10296 -0.13556 -2.16488 D67 1.11697 -0.00042 -0.04686 -0.00453 -0.05104 1.06594 D68 -2.05181 0.00093 0.02703 0.08681 0.11414 -1.93767 D69 1.08509 -0.00006 0.04091 -0.01161 0.02961 1.11470 D70 -0.10767 0.00088 0.02502 0.08310 0.10785 0.00018 D71 3.02923 -0.00011 0.03890 -0.01533 0.02333 3.05255 D72 2.02931 0.00141 0.03298 0.10296 0.13556 2.16488 D73 -1.11697 0.00042 0.04686 0.00453 0.05104 -1.06594 D74 0.18567 -0.00166 -0.04223 -0.14361 -0.18599 -0.00032 D75 -2.95162 -0.00075 -0.05501 -0.05348 -0.10870 -3.06033 D76 -0.18567 0.00166 0.04223 0.14361 0.18599 0.00032 D77 2.95162 0.00075 0.05501 0.05348 0.10870 3.06033 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.269051 0.001800 NO RMS Displacement 0.026381 0.001200 NO Predicted change in Energy=-1.069871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001508 -0.025474 0.008722 2 6 0 0.000562 -0.021215 1.526536 3 6 0 1.267876 -0.021215 1.928444 4 6 0 2.144293 -0.025474 0.689228 5 6 0 1.966676 1.395718 0.066701 6 6 0 0.502413 1.395718 -0.397666 7 6 0 0.580955 1.558062 -1.898254 8 8 0 1.907322 1.643946 -2.286918 9 6 0 2.767286 1.558062 -1.204895 10 8 0 3.941563 1.530480 -1.349370 11 8 0 -0.295443 1.530480 -2.693067 12 1 0 -0.119177 2.190150 0.006036 13 1 0 2.242004 2.190151 0.754845 14 6 0 1.265746 -0.858687 -0.263870 15 1 0 1.595478 -0.832140 -1.303596 16 1 0 1.161691 -1.889216 0.064241 17 1 0 3.184046 -0.308645 0.810452 18 1 0 1.637662 0.076201 2.938091 19 1 0 -0.883505 0.076201 2.138544 20 1 0 -0.921092 -0.308646 -0.491425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517822 0.000000 3 C 2.301453 1.329517 0.000000 4 C 2.251122 2.301453 1.517822 0.000000 5 C 2.428353 2.829209 2.441743 1.561690 0.000000 6 C 1.561690 2.441743 2.829209 2.428353 1.536132 7 C 2.546253 3.815777 4.196378 3.412722 2.409901 8 O 3.420608 4.577219 4.577219 3.420608 2.367417 9 C 3.412722 4.196378 3.815777 2.546253 1.511386 10 O 4.451204 5.119579 4.505599 3.131622 2.433845 11 O 3.131622 4.505599 5.119579 4.451204 3.570947 12 H 2.218748 2.686335 3.241868 3.240222 2.232842 13 H 3.240222 3.241868 2.686335 2.218748 1.086495 14 C 1.540936 2.346829 2.346829 1.540936 2.383888 15 H 2.218840 3.348284 3.348284 2.218840 2.641752 16 H 2.197646 2.641203 2.641203 2.197646 3.382129 17 H 3.297077 3.275663 2.237014 1.084421 2.222614 18 H 3.358335 2.163810 1.079638 2.307466 3.177146 19 H 2.307466 1.079638 2.163810 3.358335 3.762604 20 H 1.084421 2.237014 3.275663 3.297077 3.399348 6 7 8 9 10 6 C 0.000000 7 C 1.511386 0.000000 8 O 2.367417 1.384806 0.000000 9 C 2.409901 2.293641 1.384806 0.000000 10 O 3.570947 3.405250 2.242768 1.183453 0.000000 11 O 2.433845 1.183453 2.242768 3.405250 4.444968 12 H 1.086495 2.125097 3.108484 3.193361 4.331501 13 H 2.232842 3.193361 3.108484 2.125097 2.784132 14 C 2.383888 2.996802 3.281389 2.996802 3.747856 15 H 2.641752 2.663821 2.682382 2.663821 3.329892 16 H 3.382129 4.009035 4.308961 4.009035 4.628207 17 H 3.399348 4.194970 3.877672 2.778473 2.936162 18 H 3.762604 5.167472 5.461800 4.542718 5.079883 19 H 3.177146 4.542718 5.461800 5.167472 6.128765 20 H 2.222614 2.778473 3.877672 4.194970 5.269144 11 12 13 14 15 11 O 0.000000 12 H 2.784132 0.000000 13 H 4.331501 2.477072 0.000000 14 C 3.747856 3.359504 3.359504 0.000000 15 H 3.329892 3.713410 3.713410 1.091081 0.000000 16 H 4.628207 4.276124 4.276124 1.086496 1.782290 17 H 5.269144 4.219283 2.671052 2.266405 2.695699 18 H 6.128765 4.018981 3.098479 3.356321 4.338060 19 H 5.079883 3.098479 4.018981 3.356321 4.338060 20 H 2.936162 2.671052 4.219283 2.266405 2.695699 16 17 18 19 20 16 H 0.000000 17 H 2.673005 0.000000 18 H 3.514032 2.658243 0.000000 19 H 3.514032 4.296150 2.644911 0.000000 20 H 2.673005 4.306628 4.296150 2.658243 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 -0.321690 1.168944 -1.125561 2 6 0 0.346479 2.451517 -0.664759 3 6 0 0.346479 2.451517 0.664759 4 6 0 -0.321690 1.168944 1.125561 5 6 0 0.692701 0.036653 0.768066 6 6 0 0.692701 0.036653 -0.768066 7 6 0 0.168862 -1.329518 -1.146821 8 8 0 -0.109258 -2.054183 0.000000 9 6 0 0.168862 -1.329518 1.146821 10 8 0 -0.081986 -1.754471 2.222484 11 8 0 -0.081986 -1.754471 -2.222484 12 1 0 1.661448 0.180387 -1.238536 13 1 0 1.661448 0.180387 1.238536 14 6 0 -1.357136 0.980667 0.000000 15 1 0 -1.834660 -0.000367 0.000000 16 1 0 -2.114342 1.759842 0.000000 17 1 0 -0.664522 1.122491 2.153314 18 1 0 0.823790 3.162309 1.322455 19 1 0 0.823790 3.162309 -1.322455 20 1 0 -0.664522 1.122491 -2.153314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5967739 1.0573111 0.7400453 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.0721673603 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= 472 RedAO= T EigKep= 5.74D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002155 Ang= -0.25 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -573.422077347 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0056 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 0.000221347 0.000147393 0.000240686 2 6 -0.000858214 0.000332975 -0.000913910 3 6 0.001228054 0.000332975 -0.000252285 4 6 -0.000319601 0.000147393 0.000069133 5 6 -0.000798949 0.004019608 -0.000650606 6 6 0.001027876 0.004019608 -0.000071258 7 6 0.007543189 -0.008418366 0.001916895 8 8 -0.000251257 0.003701887 0.000792276 9 6 -0.007269269 -0.008418366 -0.002780631 10 8 0.002385273 0.003453100 -0.000047787 11 8 -0.001921786 0.003453100 -0.001413700 12 1 -0.000500075 -0.000421845 0.001261404 13 1 -0.000318276 -0.000421845 0.001319059 14 6 -0.000014721 0.000965873 0.000046418 15 1 0.000103603 -0.000573333 -0.000326687 16 1 -0.000013007 -0.000085751 0.000041014 17 1 0.000160444 -0.000868310 0.000187654 18 1 -0.000135791 -0.000248894 0.000243873 19 1 -0.000029573 -0.000248894 0.000277559 20 1 -0.000239266 -0.000868310 0.000060892 ------------------------------------------------------------------- Cartesian Forces: Max 0.008418366 RMS 0.002442373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002952907 RMS 0.000798017 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.47D-04 DEPred=-1.07D-03 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 1.4270D+00 1.3445D+00 Trust test= 5.12D-01 RLast= 4.48D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00438 0.00471 0.00965 0.01222 0.01623 Eigenvalues --- 0.01625 0.01910 0.02946 0.02996 0.03104 Eigenvalues --- 0.03733 0.04407 0.04492 0.04521 0.04877 Eigenvalues --- 0.05295 0.05356 0.05360 0.05740 0.06670 Eigenvalues --- 0.07335 0.08107 0.08202 0.09736 0.11490 Eigenvalues --- 0.11737 0.15726 0.15879 0.16862 0.20800 Eigenvalues --- 0.23004 0.23042 0.24486 0.24894 0.25012 Eigenvalues --- 0.26832 0.27758 0.28856 0.29771 0.30826 Eigenvalues --- 0.31337 0.31918 0.31920 0.31982 0.32035 Eigenvalues --- 0.32392 0.32674 0.33458 0.33930 0.48192 Eigenvalues --- 0.50497 0.51089 0.97632 0.99205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.95580226D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69405 0.30595 Iteration 1 RMS(Cart)= 0.02307143 RMS(Int)= 0.00144674 Iteration 2 RMS(Cart)= 0.00143752 RMS(Int)= 0.00051899 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00051898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051898 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86827 -0.00037 0.00118 -0.00377 -0.00268 2.86559 R2 2.95117 0.00045 -0.00547 0.01611 0.01068 2.96184 R3 2.91195 -0.00023 0.00137 -0.00556 -0.00408 2.90786 R4 2.04926 0.00040 -0.00112 0.00689 0.00577 2.05503 R5 2.51242 0.00088 0.00013 0.00065 0.00048 2.51291 R6 2.04022 0.00016 -0.00097 0.00508 0.00411 2.04433 R7 2.86827 -0.00037 0.00118 -0.00377 -0.00268 2.86559 R8 2.04022 0.00016 -0.00097 0.00508 0.00411 2.04433 R9 2.95117 0.00045 -0.00547 0.01611 0.01068 2.96184 R10 2.91195 -0.00023 0.00137 -0.00556 -0.00408 2.90786 R11 2.04926 0.00040 -0.00112 0.00689 0.00577 2.05503 R12 2.90287 -0.00259 0.00249 -0.01273 -0.01010 2.89277 R13 2.85611 -0.00008 0.00011 0.00100 0.00111 2.85722 R14 2.05318 0.00044 -0.00045 0.00467 0.00422 2.05740 R15 2.85611 -0.00008 0.00011 0.00100 0.00111 2.85722 R16 2.05318 0.00044 -0.00045 0.00467 0.00422 2.05740 R17 2.61690 -0.00295 -0.00354 0.00249 -0.00106 2.61585 R18 2.23640 0.00229 0.00030 0.00254 0.00284 2.23924 R19 2.61690 -0.00295 -0.00354 0.00249 -0.00106 2.61585 R20 2.23640 0.00229 0.00030 0.00254 0.00284 2.23924 R21 2.06184 0.00032 -0.00005 0.00377 0.00373 2.06557 R22 2.05318 0.00010 -0.00113 0.00513 0.00400 2.05718 A1 1.83095 -0.00027 0.00191 -0.00417 -0.00212 1.82883 A2 1.74903 0.00021 -0.00235 0.00972 0.00737 1.75640 A3 2.05228 -0.00009 -0.00205 0.00291 0.00079 2.05308 A4 1.75247 -0.00027 0.00026 -0.00458 -0.00433 1.74814 A5 1.97278 0.00063 0.00531 -0.00762 -0.00240 1.97038 A6 2.06531 -0.00029 -0.00311 0.00342 0.00042 2.06573 A7 1.87926 -0.00017 0.00034 -0.00161 -0.00123 1.87803 A8 2.17244 0.00031 0.00108 -0.00062 0.00048 2.17292 A9 2.22583 -0.00012 -0.00080 0.00130 0.00051 2.22633 A10 1.87926 -0.00017 0.00034 -0.00161 -0.00123 1.87803 A11 2.22583 -0.00012 -0.00080 0.00130 0.00051 2.22633 A12 2.17244 0.00031 0.00108 -0.00062 0.00048 2.17292 A13 1.83095 -0.00027 0.00191 -0.00417 -0.00212 1.82883 A14 1.74903 0.00021 -0.00235 0.00972 0.00737 1.75640 A15 2.05228 -0.00009 -0.00205 0.00291 0.00079 2.05308 A16 1.75247 -0.00027 0.00026 -0.00458 -0.00433 1.74814 A17 1.97278 0.00063 0.00531 -0.00762 -0.00240 1.97038 A18 2.06531 -0.00029 -0.00311 0.00342 0.00042 2.06573 A19 1.80176 0.00037 0.00047 -0.00088 -0.00046 1.80130 A20 1.95291 0.00000 0.00608 -0.01811 -0.01246 1.94045 A21 1.96504 -0.00042 0.00235 -0.01213 -0.00957 1.95547 A22 1.82410 -0.00087 -0.00233 0.00047 -0.00112 1.82297 A23 2.01863 -0.00005 -0.00560 0.01610 0.01026 2.02889 A24 1.89663 0.00091 -0.00105 0.01367 0.01239 1.90902 A25 1.80176 0.00037 0.00047 -0.00088 -0.00046 1.80130 A26 1.95291 0.00000 0.00608 -0.01811 -0.01246 1.94045 A27 1.96504 -0.00042 0.00235 -0.01213 -0.00957 1.95547 A28 1.82410 -0.00087 -0.00233 0.00047 -0.00112 1.82297 A29 2.01863 -0.00005 -0.00560 0.01610 0.01026 2.02889 A30 1.89663 0.00091 -0.00105 0.01367 0.01239 1.90902 A31 1.91250 0.00174 0.00097 0.00420 0.00559 1.91809 A32 2.24698 -0.00047 -0.00020 0.00198 -0.00071 2.24627 A33 2.12027 -0.00106 0.00028 0.00052 -0.00168 2.11859 A34 1.95158 -0.00174 -0.00305 -0.00937 -0.00952 1.94206 A35 1.91250 0.00174 0.00097 0.00420 0.00559 1.91809 A36 2.24698 -0.00047 -0.00020 0.00198 -0.00071 2.24627 A37 2.12027 -0.00106 0.00028 0.00052 -0.00168 2.11859 A38 1.63793 0.00003 0.00034 -0.00115 -0.00095 1.63698 A39 1.98663 0.00010 0.00011 0.00355 0.00375 1.99038 A40 1.96133 -0.00002 0.00083 -0.00481 -0.00401 1.95732 A41 1.98663 0.00010 0.00011 0.00355 0.00375 1.99038 A42 1.96133 -0.00002 0.00083 -0.00481 -0.00401 1.95732 A43 1.91750 -0.00015 -0.00180 0.00282 0.00100 1.91850 D1 -1.23085 0.00022 0.00149 -0.00342 -0.00191 -1.23276 D2 1.80391 0.00036 0.00787 -0.01202 -0.00417 1.79973 D3 0.58018 -0.00006 0.00149 -0.00625 -0.00472 0.57546 D4 -2.66825 0.00007 0.00787 -0.01484 -0.00698 -2.67523 D5 2.84317 -0.00032 -0.00577 0.00822 0.00252 2.84569 D6 -0.40526 -0.00019 0.00060 -0.00037 0.00026 -0.40500 D7 1.17523 0.00015 -0.00126 0.00363 0.00230 1.17753 D8 3.12713 -0.00067 -0.00115 -0.00379 -0.00433 3.12280 D9 -1.01383 0.00021 0.00396 -0.00849 -0.00441 -1.01824 D10 -0.63323 0.00007 0.00068 -0.00421 -0.00364 -0.63687 D11 1.31867 -0.00074 0.00078 -0.01163 -0.01027 1.30840 D12 -2.82229 0.00014 0.00589 -0.01633 -0.01035 -2.83264 D13 -2.85058 0.00026 0.00135 -0.00111 0.00004 -2.85054 D14 -0.89867 -0.00056 0.00145 -0.00853 -0.00659 -0.90526 D15 1.24355 0.00032 0.00656 -0.01323 -0.00667 1.23688 D16 -0.87064 0.00003 -0.00281 0.01144 0.00865 -0.86198 D17 -2.93329 -0.00012 -0.00316 0.00691 0.00371 -2.92959 D18 1.15608 0.00002 -0.00148 0.00417 0.00262 1.15870 D19 1.00363 -0.00027 -0.00133 0.00837 0.00718 1.01081 D20 -1.05903 -0.00042 -0.00168 0.00384 0.00224 -1.05679 D21 3.03035 -0.00028 0.00000 0.00110 0.00115 3.03150 D22 -3.12522 0.00016 0.00382 -0.00288 0.00106 -3.12416 D23 1.09531 0.00001 0.00347 -0.00741 -0.00388 1.09143 D24 -1.09850 0.00015 0.00515 -0.01015 -0.00497 -1.10347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03051 0.00017 0.00675 -0.00910 -0.00236 3.02815 D27 -3.03051 -0.00017 -0.00675 0.00910 0.00236 -3.02815 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.23085 -0.00022 -0.00149 0.00342 0.00191 1.23276 D30 -0.58018 0.00006 -0.00149 0.00625 0.00472 -0.57546 D31 -2.84317 0.00032 0.00577 -0.00822 -0.00252 -2.84569 D32 -1.80391 -0.00036 -0.00787 0.01202 0.00417 -1.79973 D33 2.66825 -0.00007 -0.00787 0.01484 0.00698 2.67523 D34 0.40526 0.00019 -0.00060 0.00037 -0.00026 0.40500 D35 -1.17523 -0.00015 0.00126 -0.00363 -0.00230 -1.17753 D36 -3.12713 0.00067 0.00115 0.00379 0.00433 -3.12280 D37 1.01383 -0.00021 -0.00396 0.00849 0.00441 1.01824 D38 0.63323 -0.00007 -0.00068 0.00421 0.00364 0.63687 D39 -1.31867 0.00074 -0.00078 0.01163 0.01027 -1.30840 D40 2.82229 -0.00014 -0.00589 0.01633 0.01035 2.83264 D41 2.85058 -0.00026 -0.00135 0.00111 -0.00004 2.85054 D42 0.89867 0.00056 -0.00145 0.00853 0.00659 0.90526 D43 -1.24355 -0.00032 -0.00656 0.01323 0.00667 -1.23688 D44 0.87064 -0.00003 0.00281 -0.01144 -0.00865 0.86198 D45 2.93329 0.00012 0.00316 -0.00691 -0.00371 2.92959 D46 -1.15608 -0.00002 0.00148 -0.00417 -0.00262 -1.15870 D47 -1.00363 0.00027 0.00133 -0.00837 -0.00718 -1.01081 D48 1.05903 0.00042 0.00168 -0.00384 -0.00224 1.05679 D49 -3.03035 0.00028 0.00000 -0.00110 -0.00115 -3.03150 D50 3.12522 -0.00016 -0.00382 0.00288 -0.00106 3.12416 D51 -1.09531 -0.00001 -0.00347 0.00741 0.00388 -1.09143 D52 1.09850 -0.00015 -0.00515 0.01015 0.00497 1.10347 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.04491 0.00020 -0.00599 0.02021 0.01440 -2.03051 D55 2.15403 -0.00030 -0.00004 -0.00630 -0.00628 2.14775 D56 2.04491 -0.00020 0.00599 -0.02021 -0.01440 2.03051 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.08424 -0.00049 0.00595 -0.02652 -0.02068 -2.10492 D59 -2.15403 0.00030 0.00004 0.00630 0.00628 -2.14775 D60 2.08424 0.00049 -0.00595 0.02652 0.02068 2.10492 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93767 0.00087 0.03492 -0.06034 -0.02534 1.91233 D63 -1.11470 -0.00183 0.00906 -0.14725 -0.13803 -1.25273 D64 -0.00018 0.00091 0.03300 -0.05175 -0.01891 -0.01909 D65 -3.05255 -0.00179 0.00714 -0.13866 -0.13160 3.09903 D66 -2.16488 0.00099 0.04147 -0.07850 -0.03730 -2.20217 D67 1.06594 -0.00171 0.01561 -0.16541 -0.14999 0.91595 D68 -1.93767 -0.00087 -0.03492 0.06034 0.02534 -1.91233 D69 1.11470 0.00183 -0.00906 0.14725 0.13803 1.25273 D70 0.00018 -0.00091 -0.03300 0.05175 0.01891 0.01909 D71 3.05255 0.00179 -0.00714 0.13866 0.13160 -3.09903 D72 2.16488 -0.00099 -0.04147 0.07850 0.03730 2.20217 D73 -1.06594 0.00171 -0.01561 0.16541 0.14999 -0.91595 D74 -0.00032 0.00157 0.05690 -0.08937 -0.03244 -0.03275 D75 -3.06033 -0.00092 0.03326 -0.16891 -0.13548 3.08738 D76 0.00032 -0.00157 -0.05690 0.08937 0.03244 0.03275 D77 3.06033 0.00092 -0.03326 0.16891 0.13548 -3.08738 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.156915 0.001800 NO RMS Displacement 0.023098 0.001200 NO Predicted change in Energy=-8.473119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000677 -0.032740 0.012981 2 6 0 -0.000457 -0.019522 1.529325 3 6 0 1.267102 -0.019522 1.931311 4 6 0 2.141160 -0.032740 0.692229 5 6 0 1.964961 1.392012 0.063270 6 6 0 0.505792 1.392012 -0.399482 7 6 0 0.586856 1.528838 -1.903070 8 8 0 1.911792 1.577081 -2.301012 9 6 0 2.765238 1.528838 -1.212232 10 8 0 3.939740 1.613516 -1.344512 11 8 0 -0.296752 1.613515 -2.688046 12 1 0 -0.126522 2.182347 0.001618 13 1 0 2.250552 2.182347 0.755468 14 6 0 1.265773 -0.861741 -0.263955 15 1 0 1.596105 -0.835676 -1.305572 16 1 0 1.161052 -1.893765 0.066258 17 1 0 3.184173 -0.315515 0.813741 18 1 0 1.638408 0.085344 2.941979 19 1 0 -0.886356 0.085344 2.141292 20 1 0 -0.923092 -0.315515 -0.488810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516402 0.000000 3 C 2.299441 1.329773 0.000000 4 C 2.246963 2.299441 1.516402 0.000000 5 C 2.428205 2.829243 2.443156 1.567340 0.000000 6 C 1.567340 2.443156 2.829243 2.428205 1.530788 7 C 2.540664 3.810996 4.190779 3.404403 2.405074 8 O 3.406410 4.569171 4.569171 3.406410 2.372110 9 C 3.404403 4.190779 3.810996 2.540664 1.511975 10 O 4.481052 5.143044 4.532198 3.177005 2.435296 11 O 3.177005 4.532198 5.143044 4.481052 3.568493 12 H 2.218688 2.682910 3.242549 3.244369 2.236678 13 H 3.244369 3.242549 2.682910 2.218688 1.088729 14 C 1.538776 2.351282 2.351282 1.538776 2.382297 15 H 2.221036 3.354365 3.354365 2.221036 2.640526 16 H 2.194508 2.646216 2.646216 2.194508 3.382692 17 H 3.296127 3.277430 2.238691 1.087476 2.228303 18 H 3.358508 2.166210 1.081811 2.308263 3.178205 19 H 2.308263 1.081811 2.166210 3.358508 3.762388 20 H 1.087476 2.238691 3.277430 3.296127 3.400189 6 7 8 9 10 6 C 0.000000 7 C 1.511975 0.000000 8 O 2.372110 1.384247 0.000000 9 C 2.405074 2.285302 1.384247 0.000000 10 O 3.568493 3.400144 2.242496 1.184956 0.000000 11 O 2.435296 1.184956 2.242496 3.400144 4.444428 12 H 1.088729 2.136309 3.134195 3.203557 4.320893 13 H 2.236678 3.203557 3.134195 2.136309 2.754422 14 C 2.382297 2.976994 3.242653 2.976994 3.800605 15 H 2.640526 2.639415 2.629060 2.639415 3.390085 16 H 3.382692 3.990258 4.267828 3.990258 4.691737 17 H 3.400189 4.186736 3.860384 2.771590 2.991671 18 H 3.762388 5.163713 5.457928 4.539922 5.099553 19 H 3.178205 4.539922 5.457928 5.163713 6.146327 20 H 2.228303 2.771590 3.860384 4.186736 5.300992 11 12 13 14 15 11 O 0.000000 12 H 2.754422 0.000000 13 H 4.320893 2.493746 0.000000 14 C 3.800605 3.357898 3.357898 0.000000 15 H 3.390085 3.712769 3.712769 1.093053 0.000000 16 H 4.691737 4.275127 4.275127 1.088614 1.786265 17 H 5.300992 4.226057 2.667275 2.267168 2.698892 18 H 6.146327 4.019717 3.090788 3.363605 4.346466 19 H 5.099553 3.090788 4.019717 3.363605 4.346466 20 H 2.991671 2.667275 4.226057 2.267168 2.698892 16 17 18 19 20 16 H 0.000000 17 H 2.672570 0.000000 18 H 3.523424 2.660728 0.000000 19 H 3.523424 4.300266 2.648685 0.000000 20 H 2.672570 4.308859 4.300266 2.660728 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 -0.325412 1.178838 -1.123481 2 6 0 0.354367 2.454404 -0.664887 3 6 0 0.354367 2.454404 0.664887 4 6 0 -0.325412 1.178838 1.123481 5 6 0 0.685517 0.035882 0.765394 6 6 0 0.685517 0.035882 -0.765394 7 6 0 0.133056 -1.320044 -1.142651 8 8 0 -0.184622 -2.033886 0.000000 9 6 0 0.133056 -1.320044 1.142651 10 8 0 -0.014245 -1.785841 2.222214 11 8 0 -0.014245 -1.785841 -2.222214 12 1 0 1.651432 0.179119 -1.246873 13 1 0 1.651432 0.179119 1.246873 14 6 0 -1.359514 0.988435 0.000000 15 1 0 -1.841484 0.007379 0.000000 16 1 0 -2.114558 1.772648 0.000000 17 1 0 -0.668366 1.132656 2.154430 18 1 0 0.840769 3.160695 1.324343 19 1 0 0.840769 3.160695 -1.324343 20 1 0 -0.668366 1.132656 -2.154430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5991452 1.0513462 0.7375007 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.6725115881 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= 472 RedAO= T EigKep= 5.59D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000539 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -573.422210456 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0057 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 -0.001726209 0.001563449 -0.001381472 2 6 -0.001667414 -0.000206495 -0.000123953 3 6 0.001434102 -0.000206495 0.000859642 4 6 0.002206868 0.001563449 -0.000134162 5 6 0.002012375 -0.001171190 0.000458785 6 6 -0.001908981 -0.001171191 -0.000784809 7 6 0.003206439 0.006418240 0.000518456 8 8 -0.000956540 -0.002254270 0.003016207 9 6 -0.002919201 0.006418240 -0.001424190 10 8 0.000137532 -0.002706571 0.000006402 11 8 -0.000116085 -0.002706571 -0.000074028 12 1 0.001108283 -0.000891240 -0.000970183 13 1 -0.000346604 -0.000891240 -0.001431576 14 6 -0.000466803 -0.002466805 0.001471943 15 1 -0.000412021 -0.000717057 0.001299204 16 1 0.000217077 0.000877933 -0.000684496 17 1 -0.001717397 -0.000344113 0.000118750 18 1 -0.000620354 -0.000381981 -0.001202281 19 1 0.001199856 -0.000381981 -0.000625032 20 1 0.001335079 -0.000344112 0.001086792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006418240 RMS 0.001793732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656757 RMS 0.000690404 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.33D-04 DEPred=-8.47D-04 R= 1.57D-01 Trust test= 1.57D-01 RLast= 4.07D-01 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00471 0.00622 0.00951 0.01218 0.01621 Eigenvalues --- 0.01664 0.01912 0.02996 0.03052 0.03726 Eigenvalues --- 0.03781 0.04373 0.04435 0.04681 0.04919 Eigenvalues --- 0.05255 0.05277 0.05346 0.05718 0.06654 Eigenvalues --- 0.07603 0.08167 0.08172 0.09804 0.11486 Eigenvalues --- 0.11834 0.15712 0.15869 0.16783 0.20792 Eigenvalues --- 0.22906 0.23038 0.24455 0.24993 0.25085 Eigenvalues --- 0.26566 0.27763 0.28914 0.29760 0.30823 Eigenvalues --- 0.31446 0.31920 0.31947 0.31984 0.32035 Eigenvalues --- 0.32531 0.32886 0.33458 0.34421 0.46881 Eigenvalues --- 0.50464 0.50869 0.97399 0.99205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.90733686D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49896 0.32434 0.17670 Iteration 1 RMS(Cart)= 0.01357199 RMS(Int)= 0.00039183 Iteration 2 RMS(Cart)= 0.00043314 RMS(Int)= 0.00018704 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00018704 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86559 -0.00059 0.00202 -0.00156 0.00042 2.86601 R2 2.96184 0.00070 -0.00851 0.00358 -0.00490 2.95694 R3 2.90786 0.00026 0.00283 -0.00049 0.00236 2.91022 R4 2.05503 -0.00155 -0.00354 -0.00101 -0.00455 2.05049 R5 2.51291 0.00052 -0.00017 0.00145 0.00116 2.51407 R6 2.04433 -0.00137 -0.00262 -0.00115 -0.00377 2.04056 R7 2.86559 -0.00059 0.00202 -0.00156 0.00042 2.86601 R8 2.04433 -0.00137 -0.00262 -0.00115 -0.00377 2.04056 R9 2.96184 0.00070 -0.00851 0.00358 -0.00490 2.95694 R10 2.90786 0.00026 0.00283 -0.00049 0.00236 2.91022 R11 2.05503 -0.00155 -0.00354 -0.00101 -0.00455 2.05049 R12 2.89277 0.00078 0.00650 -0.00287 0.00370 2.89647 R13 2.85722 -0.00104 -0.00049 -0.00133 -0.00183 2.85539 R14 2.05740 -0.00165 -0.00238 -0.00144 -0.00381 2.05359 R15 2.85722 -0.00104 -0.00049 -0.00133 -0.00183 2.85539 R16 2.05740 -0.00165 -0.00238 -0.00144 -0.00381 2.05359 R17 2.61585 -0.00266 -0.00151 -0.00455 -0.00603 2.60982 R18 2.23924 -0.00006 -0.00125 0.00112 -0.00013 2.23912 R19 2.61585 -0.00266 -0.00151 -0.00455 -0.00603 2.60982 R20 2.23924 -0.00006 -0.00125 0.00112 -0.00013 2.23912 R21 2.06557 -0.00138 -0.00189 -0.00125 -0.00315 2.06242 R22 2.05718 -0.00106 -0.00266 -0.00080 -0.00345 2.05373 A1 1.82883 -0.00010 0.00216 -0.00049 0.00174 1.83057 A2 1.75640 -0.00053 -0.00505 -0.00462 -0.00967 1.74673 A3 2.05308 -0.00002 -0.00158 -0.00175 -0.00338 2.04969 A4 1.74814 0.00070 0.00232 0.00496 0.00727 1.75541 A5 1.97038 0.00027 0.00427 0.00460 0.00884 1.97922 A6 2.06573 -0.00027 -0.00201 -0.00233 -0.00435 2.06137 A7 1.87803 0.00005 0.00081 -0.00005 0.00077 1.87880 A8 2.17292 0.00016 0.00039 0.00111 0.00150 2.17442 A9 2.22633 -0.00019 -0.00072 -0.00053 -0.00125 2.22509 A10 1.87803 0.00005 0.00081 -0.00005 0.00077 1.87880 A11 2.22633 -0.00019 -0.00072 -0.00053 -0.00125 2.22509 A12 2.17292 0.00016 0.00039 0.00111 0.00150 2.17442 A13 1.82883 -0.00010 0.00216 -0.00049 0.00174 1.83057 A14 1.75640 -0.00053 -0.00505 -0.00462 -0.00967 1.74673 A15 2.05308 -0.00002 -0.00158 -0.00175 -0.00338 2.04969 A16 1.74814 0.00070 0.00232 0.00496 0.00727 1.75541 A17 1.97038 0.00027 0.00427 0.00460 0.00884 1.97922 A18 2.06573 -0.00027 -0.00201 -0.00233 -0.00435 2.06137 A19 1.80130 -0.00012 0.00050 0.00026 0.00072 1.80202 A20 1.94045 0.00109 0.00975 0.00094 0.01052 1.95097 A21 1.95547 -0.00032 0.00615 -0.00358 0.00260 1.95808 A22 1.82297 -0.00065 -0.00078 -0.00169 -0.00214 1.82083 A23 2.02889 0.00040 -0.00838 0.00170 -0.00669 2.02220 A24 1.90902 -0.00034 -0.00681 0.00243 -0.00435 1.90467 A25 1.80130 -0.00012 0.00050 0.00026 0.00072 1.80202 A26 1.94045 0.00109 0.00975 0.00094 0.01052 1.95097 A27 1.95547 -0.00032 0.00615 -0.00358 0.00260 1.95808 A28 1.82297 -0.00065 -0.00078 -0.00169 -0.00214 1.82083 A29 2.02889 0.00040 -0.00838 0.00170 -0.00669 2.02220 A30 1.90902 -0.00034 -0.00681 0.00243 -0.00435 1.90467 A31 1.91809 0.00027 -0.00224 0.00323 0.00212 1.92022 A32 2.24627 -0.00033 0.00024 -0.00159 -0.00142 2.24485 A33 2.11859 0.00010 0.00101 -0.00159 -0.00065 2.11794 A34 1.94206 0.00073 0.00301 -0.00365 0.00062 1.94268 A35 1.91809 0.00027 -0.00224 0.00323 0.00212 1.92022 A36 2.24627 -0.00033 0.00024 -0.00159 -0.00142 2.24485 A37 2.11859 0.00010 0.00101 -0.00159 -0.00065 2.11794 A38 1.63698 0.00003 0.00068 0.00048 0.00109 1.63807 A39 1.99038 -0.00019 -0.00182 0.00266 0.00088 1.99126 A40 1.95732 0.00037 0.00249 -0.00108 0.00142 1.95874 A41 1.99038 -0.00019 -0.00182 0.00266 0.00088 1.99126 A42 1.95732 0.00037 0.00249 -0.00108 0.00142 1.95874 A43 1.91850 -0.00031 -0.00154 -0.00304 -0.00460 1.91390 D1 -1.23276 -0.00015 0.00182 0.00006 0.00186 -1.23090 D2 1.79973 -0.00002 0.00663 0.00497 0.01159 1.81132 D3 0.57546 0.00040 0.00323 0.00375 0.00697 0.58243 D4 -2.67523 0.00054 0.00804 0.00866 0.01670 -2.65853 D5 2.84569 -0.00042 -0.00460 -0.00442 -0.00901 2.83668 D6 -0.40500 -0.00028 0.00022 0.00049 0.00072 -0.40428 D7 1.17753 0.00002 -0.00188 0.00013 -0.00175 1.17577 D8 3.12280 -0.00033 0.00151 -0.00130 0.00045 3.12325 D9 -1.01824 -0.00020 0.00449 -0.00004 0.00445 -1.01379 D10 -0.63687 0.00039 0.00222 0.00360 0.00580 -0.63107 D11 1.30840 0.00003 0.00560 0.00217 0.00801 1.31640 D12 -2.83264 0.00017 0.00859 0.00343 0.01200 -2.82064 D13 -2.85054 0.00011 0.00076 0.00066 0.00135 -2.84919 D14 -0.90526 -0.00025 0.00414 -0.00077 0.00356 -0.90171 D15 1.23688 -0.00011 0.00713 0.00049 0.00755 1.24443 D16 -0.86198 -0.00072 -0.00596 -0.00705 -0.01300 -0.87498 D17 -2.92959 -0.00046 -0.00368 -0.01120 -0.01488 -2.94447 D18 1.15870 -0.00020 -0.00217 -0.00831 -0.01050 1.14820 D19 1.01081 -0.00078 -0.00437 -0.00746 -0.01177 0.99904 D20 -1.05679 -0.00051 -0.00209 -0.01160 -0.01366 -1.07045 D21 3.03150 -0.00025 -0.00058 -0.00872 -0.00928 3.02222 D22 -3.12416 -0.00005 0.00168 0.00084 0.00253 -3.12163 D23 1.09143 0.00021 0.00395 -0.00331 0.00065 1.09208 D24 -1.10347 0.00047 0.00547 -0.00042 0.00503 -1.09844 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.02815 0.00017 0.00508 0.00524 0.01033 3.03848 D27 -3.02815 -0.00017 -0.00508 -0.00524 -0.01033 -3.03848 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.23276 0.00015 -0.00182 -0.00006 -0.00186 1.23090 D30 -0.57546 -0.00040 -0.00323 -0.00375 -0.00697 -0.58243 D31 -2.84569 0.00042 0.00460 0.00442 0.00901 -2.83668 D32 -1.79973 0.00002 -0.00663 -0.00497 -0.01159 -1.81132 D33 2.67523 -0.00054 -0.00804 -0.00866 -0.01670 2.65853 D34 0.40500 0.00028 -0.00022 -0.00049 -0.00072 0.40428 D35 -1.17753 -0.00002 0.00188 -0.00013 0.00175 -1.17577 D36 -3.12280 0.00033 -0.00151 0.00130 -0.00045 -3.12325 D37 1.01824 0.00020 -0.00449 0.00004 -0.00445 1.01379 D38 0.63687 -0.00039 -0.00222 -0.00360 -0.00580 0.63107 D39 -1.30840 -0.00003 -0.00560 -0.00217 -0.00801 -1.31640 D40 2.83264 -0.00017 -0.00859 -0.00343 -0.01200 2.82064 D41 2.85054 -0.00011 -0.00076 -0.00066 -0.00135 2.84919 D42 0.90526 0.00025 -0.00414 0.00077 -0.00356 0.90171 D43 -1.23688 0.00011 -0.00713 -0.00049 -0.00755 -1.24443 D44 0.86198 0.00072 0.00596 0.00705 0.01300 0.87498 D45 2.92959 0.00046 0.00368 0.01120 0.01488 2.94447 D46 -1.15870 0.00020 0.00217 0.00831 0.01050 -1.14820 D47 -1.01081 0.00078 0.00437 0.00746 0.01177 -0.99904 D48 1.05679 0.00051 0.00209 0.01160 0.01366 1.07045 D49 -3.03150 0.00025 0.00058 0.00872 0.00928 -3.02222 D50 3.12416 0.00005 -0.00168 -0.00084 -0.00253 3.12163 D51 -1.09143 -0.00021 -0.00395 0.00331 -0.00065 -1.09208 D52 1.10347 -0.00047 -0.00547 0.00042 -0.00503 1.09844 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.03051 -0.00091 -0.01068 -0.00048 -0.01107 -2.04158 D55 2.14775 -0.00025 0.00312 -0.00332 -0.00018 2.14757 D56 2.03051 0.00091 0.01068 0.00048 0.01107 2.04158 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.10492 0.00066 0.01380 -0.00284 0.01089 -2.09403 D59 -2.14775 0.00025 -0.00312 0.00332 0.00018 -2.14757 D60 2.10492 -0.00066 -0.01380 0.00284 -0.01089 2.09403 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.91233 -0.00054 0.03286 -0.00957 0.02340 1.93573 D63 -1.25273 0.00131 0.07439 -0.00704 0.06741 -1.18532 D64 -0.01909 -0.00054 0.02853 -0.00940 0.01922 0.00013 D65 3.09903 0.00132 0.07006 -0.00687 0.06323 -3.12092 D66 -2.20217 -0.00043 0.04264 -0.01177 0.03091 -2.17126 D67 0.91595 0.00142 0.08417 -0.00924 0.07493 0.99088 D68 -1.91233 0.00054 -0.03286 0.00957 -0.02340 -1.93573 D69 1.25273 -0.00131 -0.07439 0.00704 -0.06741 1.18532 D70 0.01909 0.00054 -0.02853 0.00940 -0.01922 -0.00013 D71 -3.09903 -0.00132 -0.07006 0.00687 -0.06323 3.12092 D72 2.20217 0.00043 -0.04264 0.01177 -0.03091 2.17126 D73 -0.91595 -0.00142 -0.08417 0.00924 -0.07493 -0.99088 D74 -0.03275 -0.00095 0.04911 -0.01606 0.03297 0.00022 D75 3.08738 0.00074 0.08709 -0.01375 0.07322 -3.12258 D76 0.03275 0.00095 -0.04911 0.01606 -0.03297 -0.00022 D77 -3.08738 -0.00074 -0.08709 0.01375 -0.07322 3.12258 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.100251 0.001800 NO RMS Displacement 0.013587 0.001200 NO Predicted change in Energy=-4.121499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000993 -0.027692 0.009071 2 6 0 0.000378 -0.018735 1.525671 3 6 0 1.268525 -0.018735 1.927843 4 6 0 2.143671 -0.027692 0.689216 5 6 0 1.966510 1.394688 0.061619 6 6 0 0.505477 1.394688 -0.401723 7 6 0 0.589210 1.548243 -1.902573 8 8 0 1.910359 1.630132 -2.296493 9 6 0 2.763028 1.548243 -1.213182 10 8 0 3.939455 1.580348 -1.350848 11 8 0 -0.292868 1.580348 -2.693060 12 1 0 -0.120151 2.185798 0.002845 13 1 0 2.244639 2.185799 0.752799 14 6 0 1.263463 -0.865667 -0.256670 15 1 0 1.593374 -0.856670 -1.296961 16 1 0 1.155497 -1.892092 0.083774 17 1 0 3.181871 -0.318013 0.812628 18 1 0 1.637487 0.074740 2.938357 19 1 0 -0.883515 0.074740 2.138862 20 1 0 -0.920569 -0.318013 -0.488394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516627 0.000000 3 C 2.300747 1.330390 0.000000 4 C 2.249928 2.300747 1.516627 0.000000 5 C 2.428372 2.829644 2.442895 1.564745 0.000000 6 C 1.564745 2.442895 2.829644 2.428372 1.532744 7 C 2.546820 3.815101 4.193921 3.408414 2.403868 8 O 3.423049 4.579926 4.579926 3.423049 2.370502 9 C 3.408414 4.193921 3.815101 2.546820 1.511006 10 O 4.467919 5.133006 4.521145 3.157926 2.433526 11 O 3.157926 4.521145 5.133006 4.467919 3.567564 12 H 2.216704 2.682069 3.239445 3.239681 2.232367 13 H 3.239681 3.239445 2.682069 2.216704 1.086711 14 C 1.540022 2.342950 2.342950 1.540022 2.388470 15 H 2.221470 3.347689 3.347689 2.221470 2.655858 16 H 2.195230 2.631128 2.631128 2.195230 3.385432 17 H 3.295544 3.274125 2.234763 1.085070 2.230350 18 H 3.357949 2.164381 1.079819 2.307672 3.182159 19 H 2.307672 1.079819 2.164381 3.357949 3.765613 20 H 1.085070 2.234763 3.274125 3.295544 3.401629 6 7 8 9 10 6 C 0.000000 7 C 1.511006 0.000000 8 O 2.370502 1.381055 0.000000 9 C 2.403868 2.280514 1.381055 0.000000 10 O 3.567564 3.395522 2.239185 1.184889 0.000000 11 O 2.433526 1.184889 2.239185 3.395522 4.440055 12 H 1.086711 2.130795 3.117481 3.193418 4.321973 13 H 2.232367 3.193418 3.117481 2.130795 2.768448 14 C 2.388470 2.998428 3.287607 2.998428 3.786971 15 H 2.655858 2.675578 2.698838 2.675578 3.383202 16 H 3.385432 4.012749 4.317585 4.012749 4.676153 17 H 3.401629 4.192507 3.883123 2.786081 2.976296 18 H 3.765613 5.167658 5.467847 4.546793 5.095409 19 H 3.182159 4.546793 5.467847 5.167658 6.140519 20 H 2.230350 2.786081 3.883123 4.192507 5.288425 11 12 13 14 15 11 O 0.000000 12 H 2.768448 0.000000 13 H 4.321973 2.480859 0.000000 14 C 3.786971 3.360532 3.360532 0.000000 15 H 3.383202 3.725893 3.725893 1.091388 0.000000 16 H 4.676153 4.273525 4.273525 1.086787 1.780523 17 H 5.288425 4.222342 2.674146 2.263540 2.695151 18 H 6.140519 4.020334 3.098687 3.351486 4.336748 19 H 5.095409 3.098687 4.020334 3.351486 4.336748 20 H 2.976296 2.674146 4.222342 2.263540 2.695151 16 17 18 19 20 16 H 0.000000 17 H 2.667423 0.000000 18 H 3.499912 2.656709 0.000000 19 H 3.499912 4.294243 2.644739 0.000000 20 H 2.667423 4.303797 4.294243 2.656709 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 -0.321523 1.175908 -1.124964 2 6 0 0.356845 2.452069 -0.665195 3 6 0 0.356845 2.452069 0.665195 4 6 0 -0.321523 1.175908 1.124964 5 6 0 0.685877 0.033549 0.766372 6 6 0 0.685877 0.033549 -0.766372 7 6 0 0.146507 -1.327490 -1.140257 8 8 0 -0.140405 -2.051927 0.000000 9 6 0 0.146507 -1.327490 1.140257 10 8 0 -0.050900 -1.773684 2.220027 11 8 0 -0.050900 -1.773684 -2.220027 12 1 0 1.653344 0.175737 -1.240429 13 1 0 1.653344 0.175737 1.240429 14 6 0 -1.358705 1.001614 0.000000 15 1 0 -1.857005 0.030622 0.000000 16 1 0 -2.102323 1.794165 0.000000 17 1 0 -0.669735 1.136770 2.151899 18 1 0 0.834752 3.163220 1.322370 19 1 0 0.834752 3.163220 -1.322370 20 1 0 -0.669735 1.136770 -2.151899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6015501 1.0509866 0.7376329 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.7497064139 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= 472 RedAO= T EigKep= 5.66D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000847 Ang= 0.10 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -573.422605623 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0056 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 -0.000167863 0.000014192 0.000084512 2 6 -0.000181252 0.000198238 0.000156722 3 6 0.000057806 0.000198238 0.000232535 4 6 0.000088479 0.000014192 0.000165806 5 6 0.000177698 -0.000280724 -0.000268566 6 6 0.000009555 -0.000280724 -0.000321890 7 6 0.001326886 0.000359526 -0.000374130 8 8 -0.000584470 -0.000512925 0.001842978 9 6 -0.000868763 0.000359526 -0.001070444 10 8 0.000637700 -0.000102610 0.000269160 11 8 -0.000676269 -0.000102610 -0.000147543 12 1 -0.000109954 -0.000165643 -0.000014936 13 1 0.000098466 -0.000165643 0.000051161 14 6 0.000193645 0.000591879 -0.000610611 15 1 0.000074075 0.000002058 -0.000233577 16 1 0.000007743 0.000058428 -0.000024416 17 1 -0.000044953 -0.000063898 0.000034959 18 1 -0.000099749 -0.000028801 0.000064009 19 1 0.000044629 -0.000028801 0.000109796 20 1 0.000016590 -0.000063898 0.000054477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842978 RMS 0.000420683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848687 RMS 0.000194363 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= -3.95D-04 DEPred=-4.12D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.2612D+00 6.7430D-01 Trust test= 9.59D-01 RLast= 2.25D-01 DXMaxT set to 1.34D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00470 0.00615 0.00950 0.01215 0.01626 Eigenvalues --- 0.01752 0.01907 0.02981 0.03026 0.03751 Eigenvalues --- 0.03796 0.04412 0.04507 0.04611 0.04858 Eigenvalues --- 0.05271 0.05343 0.05362 0.05692 0.06685 Eigenvalues --- 0.07689 0.08097 0.08525 0.09746 0.11489 Eigenvalues --- 0.11860 0.15761 0.15841 0.16852 0.20910 Eigenvalues --- 0.22917 0.23036 0.24487 0.24994 0.25141 Eigenvalues --- 0.27641 0.27756 0.29002 0.29756 0.30901 Eigenvalues --- 0.31326 0.31915 0.31920 0.31989 0.32035 Eigenvalues --- 0.32526 0.32884 0.33458 0.34650 0.44502 Eigenvalues --- 0.50463 0.50742 0.96967 0.99205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.08181248D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82693 0.08255 0.08498 0.00554 Iteration 1 RMS(Cart)= 0.00222869 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001653 ClnCor: largest displacement from symmetrization is 6.37D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86601 0.00031 0.00019 0.00016 0.00035 2.86636 R2 2.95694 -0.00041 -0.00022 -0.00052 -0.00073 2.95621 R3 2.91022 0.00003 -0.00001 0.00020 0.00019 2.91041 R4 2.05049 -0.00002 0.00024 -0.00039 -0.00015 2.05034 R5 2.51407 0.00014 -0.00024 0.00024 0.00000 2.51407 R6 2.04056 0.00002 0.00026 -0.00029 -0.00003 2.04053 R7 2.86601 0.00031 0.00019 0.00016 0.00035 2.86636 R8 2.04056 0.00002 0.00026 -0.00029 -0.00003 2.04053 R9 2.95694 -0.00041 -0.00022 -0.00052 -0.00073 2.95621 R10 2.91022 0.00003 -0.00001 0.00020 0.00019 2.91041 R11 2.05049 -0.00002 0.00024 -0.00039 -0.00015 2.05034 R12 2.89647 0.00008 0.00032 0.00090 0.00122 2.89769 R13 2.85539 -0.00029 0.00022 -0.00117 -0.00095 2.85444 R14 2.05359 -0.00006 0.00027 -0.00054 -0.00027 2.05332 R15 2.85539 -0.00029 0.00022 -0.00117 -0.00095 2.85444 R16 2.05359 -0.00006 0.00027 -0.00054 -0.00027 2.05332 R17 2.60982 -0.00085 0.00108 -0.00287 -0.00180 2.60802 R18 2.23912 0.00060 -0.00023 0.00093 0.00070 2.23982 R19 2.60982 -0.00085 0.00108 -0.00287 -0.00180 2.60802 R20 2.23912 0.00060 -0.00023 0.00093 0.00070 2.23982 R21 2.06242 0.00024 0.00021 0.00024 0.00045 2.06287 R22 2.05373 -0.00006 0.00021 -0.00034 -0.00012 2.05361 A1 1.83057 0.00001 -0.00008 0.00000 -0.00007 1.83050 A2 1.74673 0.00017 0.00096 0.00104 0.00201 1.74873 A3 2.04969 -0.00003 0.00048 -0.00081 -0.00032 2.04937 A4 1.75541 -0.00025 -0.00086 -0.00164 -0.00250 1.75291 A5 1.97922 0.00007 -0.00122 0.00218 0.00096 1.98018 A6 2.06137 0.00000 0.00066 -0.00095 -0.00028 2.06109 A7 1.87880 -0.00003 -0.00002 0.00014 0.00013 1.87892 A8 2.17442 0.00013 -0.00028 0.00094 0.00066 2.17507 A9 2.22509 -0.00010 0.00016 -0.00081 -0.00065 2.22444 A10 1.87880 -0.00003 -0.00002 0.00014 0.00013 1.87892 A11 2.22509 -0.00010 0.00016 -0.00081 -0.00065 2.22444 A12 2.17442 0.00013 -0.00028 0.00094 0.00066 2.17507 A13 1.83057 0.00001 -0.00008 0.00000 -0.00007 1.83050 A14 1.74673 0.00017 0.00096 0.00104 0.00201 1.74873 A15 2.04969 -0.00003 0.00048 -0.00081 -0.00032 2.04937 A16 1.75541 -0.00025 -0.00086 -0.00164 -0.00250 1.75291 A17 1.97922 0.00007 -0.00122 0.00218 0.00096 1.98018 A18 2.06137 0.00000 0.00066 -0.00095 -0.00028 2.06109 A19 1.80202 0.00005 -0.00007 0.00008 0.00000 1.80202 A20 1.95097 -0.00003 -0.00058 -0.00012 -0.00070 1.95027 A21 1.95808 -0.00008 0.00046 -0.00147 -0.00101 1.95707 A22 1.82083 -0.00005 0.00043 -0.00048 -0.00005 1.82078 A23 2.02220 0.00004 0.00013 0.00110 0.00123 2.02343 A24 1.90467 0.00006 -0.00039 0.00091 0.00053 1.90520 A25 1.80202 0.00005 -0.00007 0.00008 0.00000 1.80202 A26 1.95097 -0.00003 -0.00058 -0.00012 -0.00070 1.95027 A27 1.95808 -0.00008 0.00046 -0.00147 -0.00101 1.95707 A28 1.82083 -0.00005 0.00043 -0.00048 -0.00005 1.82078 A29 2.02220 0.00004 0.00013 0.00110 0.00123 2.02343 A30 1.90467 0.00006 -0.00039 0.00091 0.00053 1.90520 A31 1.92022 -0.00032 -0.00086 -0.00034 -0.00112 1.91909 A32 2.24485 -0.00023 0.00031 -0.00140 -0.00101 2.24384 A33 2.11794 0.00055 0.00027 0.00171 0.00206 2.12001 A34 1.94268 0.00074 0.00070 0.00164 0.00233 1.94501 A35 1.92022 -0.00032 -0.00086 -0.00034 -0.00112 1.91909 A36 2.24485 -0.00023 0.00031 -0.00140 -0.00101 2.24384 A37 2.11794 0.00055 0.00027 0.00171 0.00206 2.12001 A38 1.63807 0.00006 -0.00010 0.00041 0.00032 1.63838 A39 1.99126 0.00010 -0.00049 0.00079 0.00030 1.99157 A40 1.95874 -0.00014 0.00013 -0.00036 -0.00023 1.95851 A41 1.99126 0.00010 -0.00049 0.00079 0.00030 1.99157 A42 1.95874 -0.00014 0.00013 -0.00036 -0.00023 1.95851 A43 1.91390 0.00001 0.00067 -0.00104 -0.00037 1.91353 D1 -1.23090 0.00004 -0.00012 0.00014 0.00002 -1.23088 D2 1.81132 0.00009 -0.00149 0.00285 0.00137 1.81269 D3 0.58243 -0.00016 -0.00075 -0.00127 -0.00202 0.58041 D4 -2.65853 -0.00012 -0.00212 0.00144 -0.00068 -2.65921 D5 2.83668 -0.00004 0.00123 -0.00219 -0.00096 2.83572 D6 -0.40428 0.00001 -0.00014 0.00052 0.00038 -0.40390 D7 1.17577 0.00001 0.00007 -0.00019 -0.00011 1.17566 D8 3.12325 -0.00003 0.00029 -0.00075 -0.00046 3.12279 D9 -1.01379 -0.00002 -0.00030 -0.00073 -0.00103 -1.01483 D10 -0.63107 -0.00010 -0.00066 -0.00078 -0.00144 -0.63251 D11 1.31640 -0.00014 -0.00044 -0.00134 -0.00178 1.31462 D12 -2.82064 -0.00013 -0.00103 -0.00132 -0.00236 -2.82300 D13 -2.84919 0.00003 -0.00021 0.00029 0.00008 -2.84910 D14 -0.90171 -0.00001 0.00001 -0.00027 -0.00026 -0.90197 D15 1.24443 0.00000 -0.00058 -0.00025 -0.00084 1.24359 D16 -0.87498 0.00024 0.00142 0.00210 0.00352 -0.87147 D17 -2.94447 0.00006 0.00218 0.00072 0.00290 -2.94156 D18 1.14820 0.00007 0.00155 0.00180 0.00335 1.15155 D19 0.99904 0.00024 0.00136 0.00196 0.00333 1.00236 D20 -1.07045 0.00005 0.00213 0.00058 0.00271 -1.06773 D21 3.02222 0.00007 0.00150 0.00166 0.00316 3.02538 D22 -3.12163 0.00014 -0.00047 0.00292 0.00246 -3.11917 D23 1.09208 -0.00005 0.00030 0.00154 0.00184 1.09392 D24 -1.09844 -0.00003 -0.00033 0.00262 0.00229 -1.09615 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03848 0.00006 -0.00145 0.00294 0.00149 3.03997 D27 -3.03848 -0.00006 0.00145 -0.00294 -0.00149 -3.03997 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.23090 -0.00004 0.00012 -0.00014 -0.00002 1.23088 D30 -0.58243 0.00016 0.00075 0.00127 0.00202 -0.58041 D31 -2.83668 0.00004 -0.00123 0.00219 0.00096 -2.83572 D32 -1.81132 -0.00009 0.00149 -0.00285 -0.00137 -1.81269 D33 2.65853 0.00012 0.00212 -0.00144 0.00068 2.65921 D34 0.40428 -0.00001 0.00014 -0.00052 -0.00038 0.40390 D35 -1.17577 -0.00001 -0.00007 0.00019 0.00011 -1.17566 D36 -3.12325 0.00003 -0.00029 0.00075 0.00046 -3.12279 D37 1.01379 0.00002 0.00030 0.00073 0.00103 1.01483 D38 0.63107 0.00010 0.00066 0.00078 0.00144 0.63251 D39 -1.31640 0.00014 0.00044 0.00134 0.00178 -1.31462 D40 2.82064 0.00013 0.00103 0.00132 0.00236 2.82300 D41 2.84919 -0.00003 0.00021 -0.00029 -0.00008 2.84910 D42 0.90171 0.00001 -0.00001 0.00027 0.00026 0.90197 D43 -1.24443 0.00000 0.00058 0.00025 0.00084 -1.24359 D44 0.87498 -0.00024 -0.00142 -0.00210 -0.00352 0.87147 D45 2.94447 -0.00006 -0.00218 -0.00072 -0.00290 2.94156 D46 -1.14820 -0.00007 -0.00155 -0.00180 -0.00335 -1.15155 D47 -0.99904 -0.00024 -0.00136 -0.00196 -0.00333 -1.00236 D48 1.07045 -0.00005 -0.00213 -0.00058 -0.00271 1.06773 D49 -3.02222 -0.00007 -0.00150 -0.00166 -0.00316 -3.02538 D50 3.12163 -0.00014 0.00047 -0.00292 -0.00246 3.11917 D51 -1.09208 0.00005 -0.00030 -0.00154 -0.00184 -1.09392 D52 1.09844 0.00003 0.00033 -0.00262 -0.00229 1.09615 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.04158 0.00003 0.00050 0.00029 0.00080 -2.04079 D55 2.14757 -0.00004 0.00060 -0.00114 -0.00054 2.14703 D56 2.04158 -0.00003 -0.00050 -0.00029 -0.00080 2.04079 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.09403 -0.00007 0.00009 -0.00143 -0.00134 -2.09536 D59 -2.14757 0.00004 -0.00060 0.00114 0.00054 -2.14703 D60 2.09403 0.00007 -0.00009 0.00143 0.00134 2.09536 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93573 -0.00004 -0.00112 -0.00166 -0.00278 1.93294 D63 -1.18532 0.00008 0.00099 -0.00042 0.00057 -1.18475 D64 0.00013 -0.00006 -0.00102 -0.00145 -0.00246 -0.00233 D65 -3.12092 0.00006 0.00110 -0.00020 0.00089 -3.12003 D66 -2.17126 -0.00012 -0.00122 -0.00297 -0.00419 -2.17545 D67 0.99088 0.00000 0.00089 -0.00173 -0.00083 0.99005 D68 -1.93573 0.00004 0.00112 0.00166 0.00278 -1.93294 D69 1.18532 -0.00008 -0.00099 0.00042 -0.00057 1.18475 D70 -0.00013 0.00006 0.00102 0.00145 0.00246 0.00233 D71 3.12092 -0.00006 -0.00110 0.00020 -0.00089 3.12003 D72 2.17126 0.00012 0.00122 0.00297 0.00419 2.17545 D73 -0.99088 0.00000 -0.00089 0.00173 0.00083 -0.99005 D74 0.00022 -0.00011 -0.00174 -0.00249 -0.00423 -0.00402 D75 -3.12258 0.00002 0.00019 -0.00131 -0.00112 -3.12370 D76 -0.00022 0.00011 0.00174 0.00249 0.00423 0.00402 D77 3.12258 -0.00002 -0.00019 0.00131 0.00112 3.12370 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.012897 0.001800 NO RMS Displacement 0.002229 0.001200 NO Predicted change in Energy=-1.344664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001364 -0.027032 0.009454 2 6 0 0.000200 -0.017610 1.526236 3 6 0 1.268345 -0.017610 1.928407 4 6 0 2.143754 -0.027032 0.689742 5 6 0 1.966756 1.394838 0.061911 6 6 0 0.505107 1.394838 -0.401627 7 6 0 0.588941 1.546767 -1.902130 8 8 0 1.909770 1.624446 -2.294637 9 6 0 2.762993 1.546767 -1.212665 10 8 0 3.939944 1.577408 -1.349378 11 8 0 -0.294115 1.577408 -2.692140 12 1 0 -0.121540 2.185228 0.002390 13 1 0 2.246037 2.185228 0.753228 14 6 0 1.264288 -0.862426 -0.259271 15 1 0 1.594260 -0.849845 -1.299754 16 1 0 1.157460 -1.890086 0.077581 17 1 0 3.181554 -0.318326 0.813551 18 1 0 1.636612 0.074911 2.939246 19 1 0 -0.883313 0.074910 2.140093 20 1 0 -0.920841 -0.318326 -0.487456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516812 0.000000 3 C 2.301007 1.330388 0.000000 4 C 2.250405 2.301007 1.516812 0.000000 5 C 2.428572 2.829594 2.442662 1.564358 0.000000 6 C 1.564358 2.442662 2.829594 2.428572 1.533390 7 C 2.545477 3.814129 4.193075 3.407651 2.403937 8 O 3.418866 4.576229 4.576229 3.418866 2.368392 9 C 3.407651 4.193075 3.814129 2.545477 1.510502 10 O 4.467053 5.131746 4.519446 3.155715 2.432804 11 O 3.155715 4.519446 5.131746 4.467053 3.567865 12 H 2.215533 2.681310 3.239417 3.240078 2.233661 13 H 3.240078 3.239417 2.681310 2.215533 1.086570 14 C 1.540120 2.345137 2.345137 1.540120 2.385762 15 H 2.221950 3.349606 3.349606 2.221950 2.651695 16 H 2.195105 2.635150 2.635150 2.195105 3.383183 17 H 3.295814 3.274044 2.234659 1.084993 2.230611 18 H 3.358131 2.164025 1.079804 2.308213 3.182807 19 H 2.308213 1.079804 2.164025 3.358131 3.766158 20 H 1.084993 2.234659 3.274044 3.295814 3.402198 6 7 8 9 10 6 C 0.000000 7 C 1.510502 0.000000 8 O 2.368392 1.380104 0.000000 9 C 2.403937 2.280760 1.380104 0.000000 10 O 3.567865 3.396424 2.239940 1.185261 0.000000 11 O 2.432804 1.185261 2.239940 3.396424 4.441876 12 H 1.086570 2.130636 3.117215 3.194452 4.323468 13 H 2.233661 3.194452 3.117215 2.130636 2.767619 14 C 2.385762 2.993207 3.277788 2.993207 3.781568 15 H 2.651695 2.667822 2.685415 2.667822 3.375834 16 H 3.383183 4.006797 4.306428 4.006797 4.669255 17 H 3.402198 4.192271 3.879771 2.785554 2.974428 18 H 3.766158 5.167484 5.465272 4.546807 5.094617 19 H 3.182807 4.546807 5.465272 5.167484 6.139846 20 H 2.230611 2.785554 3.879771 4.192271 5.288095 11 12 13 14 15 11 O 0.000000 12 H 2.767619 0.000000 13 H 4.323468 2.483783 0.000000 14 C 3.781568 3.358152 3.358152 0.000000 15 H 3.375834 3.721723 3.721723 1.091625 0.000000 16 H 4.669255 4.271965 4.271965 1.086723 1.780435 17 H 5.288095 4.223292 2.673315 2.263383 2.695937 18 H 6.139846 4.021152 3.098954 3.353764 4.338904 19 H 5.094617 3.098954 4.021152 3.353764 4.338904 20 H 2.974428 2.673315 4.223292 2.263383 2.695937 16 17 18 19 20 16 H 0.000000 17 H 2.666277 0.000000 18 H 3.504272 2.657077 0.000000 19 H 3.504272 4.293890 2.643609 0.000000 20 H 2.666277 4.303750 4.293890 2.657077 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 -0.321873 1.174903 -1.125203 2 6 0 0.355238 2.451865 -0.665194 3 6 0 0.355238 2.451865 0.665194 4 6 0 -0.321873 1.174903 1.125203 5 6 0 0.686489 0.033898 0.766695 6 6 0 0.686489 0.033898 -0.766695 7 6 0 0.147653 -1.326849 -1.140380 8 8 0 -0.141345 -2.048445 0.000000 9 6 0 0.147653 -1.326849 1.140380 10 8 0 -0.050103 -1.771967 2.220938 11 8 0 -0.050103 -1.771967 -2.220938 12 1 0 1.653024 0.177531 -1.241892 13 1 0 1.653024 0.177531 1.241892 14 6 0 -1.358014 0.995173 0.000000 15 1 0 -1.851920 0.021673 0.000000 16 1 0 -2.105539 1.783951 0.000000 17 1 0 -0.670663 1.136187 2.151875 18 1 0 0.831579 3.164563 1.321805 19 1 0 0.831579 3.164563 -1.321805 20 1 0 -0.670663 1.136187 -2.151875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6008675 1.0526253 0.7382290 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.9305008301 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= 472 RedAO= T EigKep= 5.66D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000388 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RM062X) = -573.422617799 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0056 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 0.000115582 0.000042489 0.000004950 2 6 0.000039115 -0.000072530 -0.000019946 3 6 -0.000020471 -0.000072530 -0.000038843 4 6 -0.000097311 0.000042489 -0.000062565 5 6 -0.000005269 0.000079728 0.000060750 6 6 -0.000030704 0.000079728 0.000052684 7 6 0.000512685 -0.000043130 -0.000128235 8 8 -0.000106954 -0.000033001 0.000337253 9 6 -0.000345081 -0.000043130 -0.000400261 10 8 -0.000053016 0.000047496 -0.000026723 11 8 0.000058727 0.000047496 0.000008714 12 1 -0.000025320 0.000014174 0.000043465 13 1 -0.000004356 0.000014174 0.000050113 14 6 -0.000028080 -0.000079869 0.000088544 15 1 0.000002239 0.000003580 -0.000007060 16 1 -0.000000152 -0.000058156 0.000000481 17 1 0.000021851 0.000005626 -0.000010116 18 1 -0.000012704 0.000009871 0.000033202 19 1 -0.000008753 0.000009871 0.000034455 20 1 -0.000012028 0.000005626 -0.000020860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512685 RMS 0.000114956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402422 RMS 0.000059996 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= -1.22D-05 DEPred=-1.34D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.2612D+00 5.7577D-02 Trust test= 9.06D-01 RLast= 1.92D-02 DXMaxT set to 1.34D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00471 0.00619 0.00952 0.01216 0.01625 Eigenvalues --- 0.01800 0.01905 0.02986 0.03029 0.03749 Eigenvalues --- 0.03825 0.04409 0.04555 0.04577 0.04860 Eigenvalues --- 0.05270 0.05306 0.05365 0.05716 0.06687 Eigenvalues --- 0.07667 0.08104 0.09266 0.09863 0.11495 Eigenvalues --- 0.11889 0.15688 0.15768 0.16847 0.20694 Eigenvalues --- 0.22848 0.23043 0.24480 0.24992 0.25344 Eigenvalues --- 0.27759 0.28446 0.29392 0.29756 0.31211 Eigenvalues --- 0.31870 0.31920 0.31943 0.32035 0.32248 Eigenvalues --- 0.32630 0.32957 0.33458 0.34706 0.39812 Eigenvalues --- 0.50469 0.50818 0.97938 0.99205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.96245267D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03713 0.03834 -0.03009 -0.03136 -0.01402 Iteration 1 RMS(Cart)= 0.00044396 RMS(Int)= 0.00001288 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001288 ClnCor: largest displacement from symmetrization is 7.18D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86636 0.00001 -0.00013 0.00015 0.00002 2.86638 R2 2.95621 0.00006 0.00034 -0.00009 0.00024 2.95645 R3 2.91041 -0.00003 -0.00006 0.00004 -0.00003 2.91038 R4 2.05034 0.00002 -0.00004 0.00009 0.00005 2.05039 R5 2.51407 -0.00003 0.00010 -0.00016 -0.00005 2.51402 R6 2.04053 0.00003 -0.00005 0.00015 0.00009 2.04063 R7 2.86636 0.00001 -0.00013 0.00015 0.00002 2.86638 R8 2.04053 0.00003 -0.00005 0.00015 0.00009 2.04063 R9 2.95621 0.00006 0.00034 -0.00009 0.00024 2.95645 R10 2.91041 -0.00003 -0.00006 0.00004 -0.00003 2.91038 R11 2.05034 0.00002 -0.00004 0.00009 0.00005 2.05039 R12 2.89769 -0.00015 -0.00025 0.00003 -0.00022 2.89746 R13 2.85444 0.00007 -0.00013 0.00030 0.00017 2.85461 R14 2.05332 0.00004 -0.00009 0.00017 0.00009 2.05341 R15 2.85444 0.00007 -0.00013 0.00030 0.00017 2.85461 R16 2.05332 0.00004 -0.00009 0.00017 0.00009 2.05341 R17 2.60802 -0.00040 -0.00041 -0.00077 -0.00118 2.60683 R18 2.23982 -0.00005 0.00013 -0.00007 0.00006 2.23988 R19 2.60802 -0.00040 -0.00041 -0.00077 -0.00118 2.60683 R20 2.23982 -0.00005 0.00013 -0.00007 0.00006 2.23988 R21 2.06287 0.00000 -0.00005 0.00011 0.00006 2.06293 R22 2.05361 0.00006 -0.00003 0.00022 0.00019 2.05380 A1 1.83050 0.00000 -0.00005 0.00031 0.00025 1.83075 A2 1.74873 -0.00001 -0.00021 0.00004 -0.00018 1.74856 A3 2.04937 0.00001 -0.00014 0.00005 -0.00009 2.04928 A4 1.75291 0.00003 0.00025 0.00015 0.00039 1.75330 A5 1.98018 -0.00001 0.00035 -0.00051 -0.00015 1.98002 A6 2.06109 -0.00002 -0.00018 0.00006 -0.00013 2.06097 A7 1.87892 -0.00001 -0.00001 -0.00009 -0.00010 1.87882 A8 2.17507 0.00003 0.00011 0.00016 0.00027 2.17534 A9 2.22444 -0.00002 -0.00006 -0.00016 -0.00022 2.22422 A10 1.87892 -0.00001 -0.00001 -0.00009 -0.00010 1.87882 A11 2.22444 -0.00002 -0.00006 -0.00016 -0.00022 2.22422 A12 2.17507 0.00003 0.00011 0.00016 0.00027 2.17534 A13 1.83050 0.00000 -0.00005 0.00031 0.00025 1.83075 A14 1.74873 -0.00001 -0.00021 0.00004 -0.00018 1.74856 A15 2.04937 0.00001 -0.00014 0.00005 -0.00009 2.04928 A16 1.75291 0.00003 0.00025 0.00015 0.00039 1.75330 A17 1.98018 -0.00001 0.00035 -0.00051 -0.00015 1.98002 A18 2.06109 -0.00002 -0.00018 0.00006 -0.00013 2.06097 A19 1.80202 0.00001 0.00001 -0.00009 -0.00008 1.80194 A20 1.95027 0.00005 -0.00008 -0.00013 -0.00019 1.95007 A21 1.95707 -0.00002 -0.00038 0.00018 -0.00020 1.95686 A22 1.82078 -0.00009 -0.00011 -0.00020 -0.00033 1.82045 A23 2.02343 0.00002 0.00026 0.00004 0.00031 2.02374 A24 1.90520 0.00004 0.00030 0.00015 0.00045 1.90565 A25 1.80202 0.00001 0.00001 -0.00009 -0.00008 1.80194 A26 1.95027 0.00005 -0.00008 -0.00013 -0.00019 1.95007 A27 1.95707 -0.00002 -0.00038 0.00018 -0.00020 1.95686 A28 1.82078 -0.00009 -0.00011 -0.00020 -0.00033 1.82045 A29 2.02343 0.00002 0.00026 0.00004 0.00031 2.02374 A30 1.90520 0.00004 0.00030 0.00015 0.00045 1.90565 A31 1.91909 0.00009 0.00033 0.00008 0.00033 1.91942 A32 2.24384 0.00000 -0.00017 -0.00002 -0.00020 2.24364 A33 2.12001 -0.00009 -0.00006 -0.00006 -0.00013 2.11988 A34 1.94501 0.00002 -0.00016 0.00024 0.00000 1.94501 A35 1.91909 0.00009 0.00033 0.00008 0.00033 1.91942 A36 2.24384 0.00000 -0.00017 -0.00002 -0.00020 2.24364 A37 2.12001 -0.00009 -0.00006 -0.00006 -0.00013 2.11988 A38 1.63838 -0.00003 0.00003 -0.00030 -0.00026 1.63812 A39 1.99157 -0.00002 0.00024 -0.00020 0.00004 1.99160 A40 1.95851 0.00004 -0.00012 0.00025 0.00013 1.95864 A41 1.99157 -0.00002 0.00024 -0.00020 0.00004 1.99160 A42 1.95851 0.00004 -0.00012 0.00025 0.00013 1.95864 A43 1.91353 -0.00001 -0.00023 0.00017 -0.00006 1.91346 D1 -1.23088 0.00000 -0.00001 0.00000 -0.00002 -1.23090 D2 1.81269 -0.00001 0.00038 -0.00089 -0.00052 1.81217 D3 0.58041 0.00004 0.00017 0.00024 0.00041 0.58081 D4 -2.65921 0.00002 0.00056 -0.00065 -0.00009 -2.65930 D5 2.83572 0.00000 -0.00034 0.00038 0.00004 2.83576 D6 -0.40390 -0.00001 0.00005 -0.00051 -0.00046 -0.40436 D7 1.17566 0.00001 0.00003 0.00002 0.00004 1.17571 D8 3.12279 -0.00008 -0.00013 -0.00031 -0.00046 3.12233 D9 -1.01483 0.00000 -0.00008 -0.00008 -0.00016 -1.01499 D10 -0.63251 0.00001 0.00019 -0.00014 0.00005 -0.63246 D11 1.31462 -0.00008 0.00004 -0.00048 -0.00045 1.31417 D12 -2.82300 0.00000 0.00008 -0.00024 -0.00016 -2.82315 D13 -2.84910 0.00002 0.00005 -0.00003 0.00002 -2.84909 D14 -0.90197 -0.00007 -0.00011 -0.00036 -0.00048 -0.90246 D15 1.24359 0.00001 -0.00006 -0.00013 -0.00019 1.24341 D16 -0.87147 -0.00006 -0.00033 -0.00028 -0.00061 -0.87208 D17 -2.94156 -0.00001 -0.00070 0.00018 -0.00052 -2.94208 D18 1.15155 -0.00001 -0.00048 -0.00008 -0.00056 1.15099 D19 1.00236 -0.00005 -0.00038 0.00009 -0.00029 1.00207 D20 -1.06773 0.00000 -0.00075 0.00055 -0.00020 -1.06793 D21 3.02538 0.00000 -0.00053 0.00028 -0.00025 3.02513 D22 -3.11917 -0.00004 0.00016 -0.00041 -0.00026 -3.11942 D23 1.09392 0.00000 -0.00022 0.00005 -0.00017 1.09376 D24 -1.09615 0.00000 0.00000 -0.00021 -0.00021 -1.09636 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03997 -0.00001 0.00042 -0.00090 -0.00048 3.03949 D27 -3.03997 0.00001 -0.00042 0.00090 0.00048 -3.03949 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.23088 0.00000 0.00001 0.00000 0.00002 1.23090 D30 -0.58041 -0.00004 -0.00017 -0.00024 -0.00041 -0.58081 D31 -2.83572 0.00000 0.00034 -0.00038 -0.00004 -2.83576 D32 -1.81269 0.00001 -0.00038 0.00089 0.00052 -1.81217 D33 2.65921 -0.00002 -0.00056 0.00065 0.00009 2.65930 D34 0.40390 0.00001 -0.00005 0.00051 0.00046 0.40436 D35 -1.17566 -0.00001 -0.00003 -0.00002 -0.00004 -1.17571 D36 -3.12279 0.00008 0.00013 0.00031 0.00046 -3.12233 D37 1.01483 0.00000 0.00008 0.00008 0.00016 1.01499 D38 0.63251 -0.00001 -0.00019 0.00014 -0.00005 0.63246 D39 -1.31462 0.00008 -0.00004 0.00048 0.00045 -1.31417 D40 2.82300 0.00000 -0.00008 0.00024 0.00016 2.82315 D41 2.84910 -0.00002 -0.00005 0.00003 -0.00002 2.84909 D42 0.90197 0.00007 0.00011 0.00036 0.00048 0.90246 D43 -1.24359 -0.00001 0.00006 0.00013 0.00019 -1.24341 D44 0.87147 0.00006 0.00033 0.00028 0.00061 0.87208 D45 2.94156 0.00001 0.00070 -0.00018 0.00052 2.94208 D46 -1.15155 0.00001 0.00048 0.00008 0.00056 -1.15099 D47 -1.00236 0.00005 0.00038 -0.00009 0.00029 -1.00207 D48 1.06773 0.00000 0.00075 -0.00055 0.00020 1.06793 D49 -3.02538 0.00000 0.00053 -0.00028 0.00025 -3.02513 D50 3.11917 0.00004 -0.00016 0.00041 0.00026 3.11942 D51 -1.09392 0.00000 0.00022 -0.00005 0.00017 -1.09376 D52 1.09615 0.00000 0.00000 0.00021 0.00021 1.09636 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.04079 -0.00002 0.00012 0.00026 0.00038 -2.04041 D55 2.14703 -0.00001 -0.00032 0.00019 -0.00013 2.14690 D56 2.04079 0.00002 -0.00012 -0.00026 -0.00038 2.04041 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.09536 0.00001 -0.00044 -0.00007 -0.00051 -2.09587 D59 -2.14703 0.00001 0.00032 -0.00019 0.00013 -2.14690 D60 2.09536 -0.00001 0.00044 0.00007 0.00051 2.09587 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93294 -0.00002 -0.00109 -0.00030 -0.00139 1.93155 D63 -1.18475 -0.00004 -0.00157 -0.00009 -0.00166 -1.18641 D64 -0.00233 0.00000 -0.00101 -0.00003 -0.00104 -0.00338 D65 -3.12003 -0.00002 -0.00149 0.00018 -0.00132 -3.12134 D66 -2.17545 0.00002 -0.00141 -0.00004 -0.00146 -2.17690 D67 0.99005 0.00000 -0.00190 0.00017 -0.00173 0.98832 D68 -1.93294 0.00002 0.00109 0.00030 0.00139 -1.93155 D69 1.18475 0.00004 0.00157 0.00009 0.00166 1.18641 D70 0.00233 0.00000 0.00101 0.00003 0.00104 0.00338 D71 3.12003 0.00002 0.00149 -0.00018 0.00132 3.12134 D72 2.17545 -0.00002 0.00141 0.00004 0.00146 2.17690 D73 -0.99005 0.00000 0.00190 -0.00017 0.00173 -0.98832 D74 -0.00402 0.00000 -0.00175 -0.00005 -0.00179 -0.00581 D75 -3.12370 -0.00001 -0.00219 0.00014 -0.00204 -3.12574 D76 0.00402 0.00000 0.00175 0.00005 0.00179 0.00581 D77 3.12370 0.00001 0.00219 -0.00014 0.00204 3.12574 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003080 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-9.371428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001204 -0.026903 0.009442 2 6 0 0.000212 -0.017938 1.526238 3 6 0 1.268334 -0.017938 1.928402 4 6 0 2.143629 -0.026903 0.689640 5 6 0 1.966689 1.395167 0.061926 6 6 0 0.505153 1.395167 -0.401576 7 6 0 0.589502 1.546725 -1.902179 8 8 0 1.909777 1.622816 -2.294658 9 6 0 2.762563 1.546725 -1.213028 10 8 0 3.939513 1.578461 -1.349778 11 8 0 -0.293533 1.578461 -2.692218 12 1 0 -0.121836 2.185338 0.002464 13 1 0 2.246236 2.185338 0.753459 14 6 0 1.264244 -0.862628 -0.259133 15 1 0 1.594226 -0.850375 -1.299649 16 1 0 1.157333 -1.890299 0.077982 17 1 0 3.181489 -0.318121 0.813365 18 1 0 1.636401 0.074743 2.939351 19 1 0 -0.883201 0.074743 2.140301 20 1 0 -0.920681 -0.318121 -0.487570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516823 0.000000 3 C 2.300915 1.330363 0.000000 4 C 2.250106 2.300915 1.516823 0.000000 5 C 2.428506 2.829860 2.443010 1.564486 0.000000 6 C 1.564486 2.443010 2.829860 2.428506 1.533272 7 C 2.545493 3.814377 4.193129 3.407220 2.403607 8 O 3.417938 4.575779 4.575779 3.417938 2.368238 9 C 3.407220 4.193129 3.814377 2.545493 1.510594 10 O 4.466981 5.132060 4.519972 3.156203 2.432805 11 O 3.156203 4.519972 5.132060 4.466981 3.567564 12 H 2.215539 2.681643 3.239789 3.240148 2.233796 13 H 3.240148 3.239789 2.681643 2.215539 1.086616 14 C 1.540106 2.344957 2.344957 1.540106 2.386242 15 H 2.221986 3.349547 3.349547 2.221986 2.652372 16 H 2.195256 2.634789 2.634789 2.195256 3.383726 17 H 3.295547 3.273960 2.234632 1.085019 2.230640 18 H 3.358042 2.163929 1.079852 2.308421 3.183109 19 H 2.308421 1.079852 2.163929 3.358042 3.766302 20 H 1.085019 2.234632 3.273960 3.295547 3.402089 6 7 8 9 10 6 C 0.000000 7 C 1.510594 0.000000 8 O 2.368238 1.379477 0.000000 9 C 2.403607 2.279720 1.379477 0.000000 10 O 3.567564 3.395399 2.239329 1.185293 0.000000 11 O 2.432805 1.185293 2.239329 3.395399 4.440814 12 H 1.086616 2.131078 3.117796 3.194528 4.323357 13 H 2.233796 3.194528 3.117796 2.131078 2.767507 14 C 2.386242 2.993303 3.276814 2.993303 3.782260 15 H 2.652372 2.668071 2.684454 2.668071 3.376703 16 H 3.383726 4.007069 4.305528 4.007069 4.670259 17 H 3.402089 4.191685 3.878698 2.785573 2.975031 18 H 3.766302 5.167508 5.464990 4.547222 5.095303 19 H 3.183109 4.547222 5.464990 5.167508 6.140064 20 H 2.230640 2.785573 3.878698 4.191685 5.287903 11 12 13 14 15 11 O 0.000000 12 H 2.767507 0.000000 13 H 4.323357 2.484302 0.000000 14 C 3.782260 3.358534 3.358534 0.000000 15 H 3.376703 3.722354 3.722354 1.091656 0.000000 16 H 4.670259 4.272329 4.272329 1.086822 1.780501 17 H 5.287903 4.223366 2.673124 2.263309 2.695835 18 H 6.140064 4.021357 3.099134 3.353723 4.338979 19 H 5.095303 3.099134 4.021357 3.353723 4.338979 20 H 2.975031 2.673124 4.223366 2.263309 2.695835 16 17 18 19 20 16 H 0.000000 17 H 2.666409 0.000000 18 H 3.504044 2.657339 0.000000 19 H 3.504044 4.293809 2.643269 0.000000 20 H 2.666409 4.303514 4.293809 2.657339 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 -0.321741 1.174877 -1.125053 2 6 0 0.355047 2.452073 -0.665182 3 6 0 0.355047 2.452073 0.665182 4 6 0 -0.321741 1.174877 1.125053 5 6 0 0.686794 0.033820 0.766636 6 6 0 0.686794 0.033820 -0.766636 7 6 0 0.147454 -1.326956 -1.139860 8 8 0 -0.142892 -2.047632 0.000000 9 6 0 0.147454 -1.326956 1.139860 10 8 0 -0.049366 -1.772601 2.220407 11 8 0 -0.049366 -1.772601 -2.220407 12 1 0 1.653199 0.177625 -1.242151 13 1 0 1.653199 0.177625 1.242151 14 6 0 -1.358087 0.995526 0.000000 15 1 0 -1.852341 0.022168 0.000000 16 1 0 -2.105462 1.784585 0.000000 17 1 0 -0.670510 1.136054 2.151757 18 1 0 0.831638 3.164823 1.321635 19 1 0 0.831638 3.164823 -1.321635 20 1 0 -0.670510 1.136054 -2.151757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6013875 1.0524624 0.7382867 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.9601403337 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= 472 RedAO= T EigKep= 5.66D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RM062X) = -573.422618823 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0056 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 -0.000001348 -0.000016958 -0.000014948 2 6 -0.000004509 0.000001441 -0.000014812 3 6 0.000012222 0.000001441 -0.000009506 4 6 0.000009716 -0.000016958 -0.000011439 5 6 0.000006326 0.000005612 0.000082199 6 6 -0.000052542 0.000005612 0.000063530 7 6 0.000054226 -0.000022797 -0.000065048 8 8 -0.000021041 0.000021530 0.000066346 9 6 -0.000006828 -0.000022797 -0.000084411 10 8 0.000002935 0.000017566 -0.000001479 11 8 -0.000001546 0.000017566 -0.000002900 12 1 0.000007120 -0.000002759 0.000000756 13 1 -0.000006254 -0.000002759 -0.000003486 14 6 -0.000005902 -0.000020753 0.000018610 15 1 -0.000003588 0.000008340 0.000011313 16 1 0.000002945 0.000020320 -0.000009287 17 1 0.000012227 0.000010931 -0.000006351 18 1 -0.000001321 -0.000007754 -0.000004188 19 1 0.000003493 -0.000007754 -0.000002662 20 1 -0.000006332 0.000010931 -0.000012237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084411 RMS 0.000025469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049720 RMS 0.000010276 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.02D-06 DEPred=-9.37D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-03 DXNew= 2.2612D+00 2.1643D-02 Trust test= 1.09D+00 RLast= 7.21D-03 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00471 0.00630 0.00952 0.01220 0.01625 Eigenvalues --- 0.01801 0.01905 0.02985 0.03026 0.03749 Eigenvalues --- 0.03876 0.04408 0.04566 0.04662 0.04860 Eigenvalues --- 0.05269 0.05329 0.05363 0.05728 0.06686 Eigenvalues --- 0.07673 0.08104 0.09289 0.09895 0.11491 Eigenvalues --- 0.11927 0.15502 0.15765 0.16846 0.19833 Eigenvalues --- 0.22921 0.23040 0.24480 0.24993 0.25479 Eigenvalues --- 0.27758 0.28233 0.28502 0.29755 0.31245 Eigenvalues --- 0.31851 0.31920 0.32035 0.32046 0.32406 Eigenvalues --- 0.32641 0.32965 0.33458 0.34882 0.37051 Eigenvalues --- 0.50468 0.50985 0.98139 0.99205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.25314068D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03883 -0.04102 0.00614 -0.00113 -0.00281 Iteration 1 RMS(Cart)= 0.00006971 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 5.82D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86638 -0.00001 -0.00001 -0.00001 -0.00002 2.86636 R2 2.95645 -0.00001 0.00002 -0.00007 -0.00005 2.95640 R3 2.91038 0.00000 0.00000 0.00000 0.00000 2.91038 R4 2.05039 0.00001 0.00000 0.00003 0.00003 2.05042 R5 2.51402 0.00002 0.00000 0.00003 0.00003 2.51405 R6 2.04063 0.00000 0.00000 -0.00001 -0.00001 2.04062 R7 2.86638 -0.00001 -0.00001 -0.00001 -0.00002 2.86636 R8 2.04063 0.00000 0.00000 -0.00001 -0.00001 2.04062 R9 2.95645 -0.00001 0.00002 -0.00007 -0.00005 2.95640 R10 2.91038 0.00000 0.00000 0.00000 0.00000 2.91038 R11 2.05039 0.00001 0.00000 0.00003 0.00003 2.05042 R12 2.89746 0.00002 -0.00003 0.00013 0.00011 2.89757 R13 2.85461 0.00005 0.00000 0.00017 0.00017 2.85478 R14 2.05341 -0.00001 0.00000 -0.00002 -0.00002 2.05339 R15 2.85461 0.00005 0.00000 0.00017 0.00017 2.85478 R16 2.05341 -0.00001 0.00000 -0.00002 -0.00002 2.05339 R17 2.60683 -0.00004 -0.00007 -0.00010 -0.00017 2.60667 R18 2.23988 0.00000 0.00001 0.00001 0.00002 2.23990 R19 2.60683 -0.00004 -0.00007 -0.00010 -0.00017 2.60667 R20 2.23988 0.00000 0.00001 0.00001 0.00002 2.23990 R21 2.06293 -0.00002 0.00000 -0.00003 -0.00003 2.06290 R22 2.05380 -0.00002 0.00001 -0.00007 -0.00006 2.05374 A1 1.83075 -0.00001 0.00001 -0.00009 -0.00008 1.83067 A2 1.74856 -0.00001 -0.00003 -0.00004 -0.00007 1.74848 A3 2.04928 0.00001 -0.00001 0.00009 0.00008 2.04936 A4 1.75330 0.00000 0.00004 0.00000 0.00004 1.75334 A5 1.98002 0.00000 0.00002 -0.00009 -0.00007 1.97996 A6 2.06097 0.00001 -0.00002 0.00010 0.00008 2.06105 A7 1.87882 0.00000 0.00000 0.00003 0.00002 1.87885 A8 2.17534 0.00000 0.00002 -0.00001 0.00001 2.17535 A9 2.22422 0.00000 -0.00001 -0.00002 -0.00003 2.22419 A10 1.87882 0.00000 0.00000 0.00003 0.00002 1.87885 A11 2.22422 0.00000 -0.00001 -0.00002 -0.00003 2.22419 A12 2.17534 0.00000 0.00002 -0.00001 0.00001 2.17535 A13 1.83075 -0.00001 0.00001 -0.00009 -0.00008 1.83067 A14 1.74856 -0.00001 -0.00003 -0.00004 -0.00007 1.74848 A15 2.04928 0.00001 -0.00001 0.00009 0.00008 2.04936 A16 1.75330 0.00000 0.00004 0.00000 0.00004 1.75334 A17 1.98002 0.00000 0.00002 -0.00009 -0.00007 1.97996 A18 2.06097 0.00001 -0.00002 0.00010 0.00008 2.06105 A19 1.80194 0.00000 0.00000 0.00001 0.00001 1.80196 A20 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A21 1.95686 0.00000 -0.00002 0.00007 0.00004 1.95691 A22 1.82045 -0.00001 -0.00002 -0.00004 -0.00006 1.82039 A23 2.02374 0.00000 0.00001 -0.00002 -0.00001 2.02373 A24 1.90565 0.00000 0.00003 -0.00003 0.00001 1.90566 A25 1.80194 0.00000 0.00000 0.00001 0.00001 1.80196 A26 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A27 1.95686 0.00000 -0.00002 0.00007 0.00004 1.95691 A28 1.82045 -0.00001 -0.00002 -0.00004 -0.00006 1.82039 A29 2.02374 0.00000 0.00001 -0.00002 -0.00001 2.02373 A30 1.90565 0.00000 0.00003 -0.00003 0.00001 1.90566 A31 1.91942 0.00000 0.00004 -0.00003 0.00001 1.91944 A32 2.24364 0.00001 -0.00001 0.00001 0.00000 2.24364 A33 2.11988 0.00000 -0.00002 0.00001 -0.00001 2.11988 A34 1.94501 0.00003 -0.00003 0.00012 0.00009 1.94510 A35 1.91942 0.00000 0.00004 -0.00003 0.00001 1.91944 A36 2.24364 0.00001 -0.00001 0.00001 0.00000 2.24364 A37 2.11988 0.00000 -0.00002 0.00001 -0.00001 2.11988 A38 1.63812 0.00001 -0.00001 0.00009 0.00008 1.63820 A39 1.99160 -0.00001 0.00001 -0.00005 -0.00004 1.99157 A40 1.95864 0.00000 0.00000 -0.00001 -0.00001 1.95863 A41 1.99160 -0.00001 0.00001 -0.00005 -0.00004 1.99157 A42 1.95864 0.00000 0.00000 -0.00001 -0.00001 1.95863 A43 1.91346 0.00000 -0.00002 0.00003 0.00002 1.91348 D1 -1.23090 0.00000 0.00000 -0.00001 -0.00001 -1.23091 D2 1.81217 0.00000 0.00001 0.00001 0.00002 1.81219 D3 0.58081 0.00000 0.00003 -0.00005 -0.00001 0.58080 D4 -2.65930 0.00000 0.00004 -0.00003 0.00002 -2.65928 D5 2.83576 0.00000 -0.00002 0.00011 0.00009 2.83585 D6 -0.40436 0.00000 -0.00002 0.00013 0.00012 -0.40424 D7 1.17571 0.00000 0.00000 0.00000 0.00000 1.17570 D8 3.12233 -0.00001 -0.00003 -0.00004 -0.00007 3.12227 D9 -1.01499 0.00000 0.00000 -0.00003 -0.00003 -1.01501 D10 -0.63246 0.00001 0.00002 0.00006 0.00008 -0.63238 D11 1.31417 0.00000 -0.00001 0.00003 0.00002 1.31418 D12 -2.82315 0.00001 0.00002 0.00004 0.00006 -2.82310 D13 -2.84909 0.00000 0.00001 -0.00001 -0.00001 -2.84909 D14 -0.90246 -0.00001 -0.00002 -0.00005 -0.00007 -0.90253 D15 1.24341 0.00000 0.00001 -0.00004 -0.00003 1.24338 D16 -0.87208 0.00000 -0.00006 0.00004 -0.00002 -0.87210 D17 -2.94208 0.00001 -0.00007 0.00006 -0.00001 -2.94209 D18 1.15099 0.00001 -0.00006 0.00007 0.00001 1.15099 D19 1.00207 -0.00001 -0.00004 -0.00007 -0.00011 1.00196 D20 -1.06793 -0.00001 -0.00006 -0.00004 -0.00010 -1.06803 D21 3.02513 0.00000 -0.00005 -0.00003 -0.00008 3.02505 D22 -3.11942 -0.00001 0.00000 -0.00012 -0.00012 -3.11954 D23 1.09376 0.00000 -0.00002 -0.00009 -0.00011 1.09365 D24 -1.09636 0.00000 -0.00001 -0.00009 -0.00009 -1.09646 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03949 0.00000 0.00001 0.00002 0.00003 3.03952 D27 -3.03949 0.00000 -0.00001 -0.00002 -0.00003 -3.03952 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.23090 0.00000 0.00000 0.00001 0.00001 1.23091 D30 -0.58081 0.00000 -0.00003 0.00005 0.00001 -0.58080 D31 -2.83576 0.00000 0.00002 -0.00011 -0.00009 -2.83585 D32 -1.81217 0.00000 -0.00001 -0.00001 -0.00002 -1.81219 D33 2.65930 0.00000 -0.00004 0.00003 -0.00002 2.65928 D34 0.40436 0.00000 0.00002 -0.00013 -0.00012 0.40424 D35 -1.17571 0.00000 0.00000 0.00000 0.00000 -1.17570 D36 -3.12233 0.00001 0.00003 0.00004 0.00007 -3.12227 D37 1.01499 0.00000 0.00000 0.00003 0.00003 1.01501 D38 0.63246 -0.00001 -0.00002 -0.00006 -0.00008 0.63238 D39 -1.31417 0.00000 0.00001 -0.00003 -0.00002 -1.31418 D40 2.82315 -0.00001 -0.00002 -0.00004 -0.00006 2.82310 D41 2.84909 0.00000 -0.00001 0.00001 0.00001 2.84909 D42 0.90246 0.00001 0.00002 0.00005 0.00007 0.90253 D43 -1.24341 0.00000 -0.00001 0.00004 0.00003 -1.24338 D44 0.87208 0.00000 0.00006 -0.00004 0.00002 0.87210 D45 2.94208 -0.00001 0.00007 -0.00006 0.00001 2.94209 D46 -1.15099 -0.00001 0.00006 -0.00007 -0.00001 -1.15099 D47 -1.00207 0.00001 0.00004 0.00007 0.00011 -1.00196 D48 1.06793 0.00001 0.00006 0.00004 0.00010 1.06803 D49 -3.02513 0.00000 0.00005 0.00003 0.00008 -3.02505 D50 3.11942 0.00001 0.00000 0.00012 0.00012 3.11954 D51 -1.09376 0.00000 0.00002 0.00009 0.00011 -1.09365 D52 1.09636 0.00000 0.00001 0.00009 0.00009 1.09646 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.04041 0.00000 0.00001 0.00001 0.00002 -2.04039 D55 2.14690 0.00000 -0.00002 0.00008 0.00006 2.14696 D56 2.04041 0.00000 -0.00001 -0.00001 -0.00002 2.04039 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.09587 0.00000 -0.00003 0.00007 0.00004 -2.09583 D59 -2.14690 0.00000 0.00002 -0.00008 -0.00006 -2.14696 D60 2.09587 0.00000 0.00003 -0.00007 -0.00004 2.09583 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93155 0.00000 -0.00003 0.00012 0.00010 1.93165 D63 -1.18641 -0.00001 -0.00019 0.00004 -0.00015 -1.18656 D64 -0.00338 0.00000 -0.00001 0.00013 0.00012 -0.00326 D65 -3.12134 -0.00001 -0.00017 0.00004 -0.00013 -3.12147 D66 -2.17690 0.00001 -0.00003 0.00019 0.00016 -2.17675 D67 0.98832 0.00000 -0.00019 0.00010 -0.00009 0.98823 D68 -1.93155 0.00000 0.00003 -0.00012 -0.00010 -1.93165 D69 1.18641 0.00001 0.00019 -0.00004 0.00015 1.18656 D70 0.00338 0.00000 0.00001 -0.00013 -0.00012 0.00326 D71 3.12134 0.00001 0.00017 -0.00004 0.00013 3.12147 D72 2.17690 -0.00001 0.00003 -0.00019 -0.00016 2.17675 D73 -0.98832 0.00000 0.00019 -0.00010 0.00009 -0.98823 D74 -0.00581 0.00001 -0.00002 0.00022 0.00020 -0.00561 D75 -3.12574 0.00000 -0.00017 0.00014 -0.00003 -3.12577 D76 0.00581 -0.00001 0.00002 -0.00022 -0.00020 0.00561 D77 3.12574 0.00000 0.00017 -0.00014 0.00003 3.12577 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.918036D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5645 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5401 -DE/DX = 0.0 ! ! R4 R(1,20) 1.085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3304 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0799 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5168 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5645 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5401 -DE/DX = 0.0 ! ! R11 R(4,17) 1.085 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5333 -DE/DX = 0.0 ! ! R13 R(5,9) 1.5106 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0866 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5106 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3795 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1853 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3795 -DE/DX = 0.0 ! ! R20 R(9,10) 1.1853 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0917 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 104.8944 -DE/DX = 0.0 ! ! A2 A(2,1,14) 100.1848 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.4153 -DE/DX = 0.0 ! ! A4 A(6,1,14) 100.4568 -DE/DX = 0.0 ! ! A5 A(6,1,20) 113.447 -DE/DX = 0.0 ! ! A6 A(14,1,20) 118.0847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6487 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6379 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.4385 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6487 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.4385 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.6379 -DE/DX = 0.0 ! ! A13 A(3,4,5) 104.8944 -DE/DX = 0.0 ! ! A14 A(3,4,14) 100.1848 -DE/DX = 0.0 ! ! A15 A(3,4,17) 117.4153 -DE/DX = 0.0 ! ! A16 A(5,4,14) 100.4568 -DE/DX = 0.0 ! ! A17 A(5,4,17) 113.447 -DE/DX = 0.0 ! ! A18 A(14,4,17) 118.0847 -DE/DX = 0.0 ! ! A19 A(4,5,6) 103.2438 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.731 -DE/DX = 0.0 ! ! A21 A(4,5,13) 112.1201 -DE/DX = 0.0 ! ! A22 A(6,5,9) 104.3043 -DE/DX = 0.0 ! ! A23 A(6,5,13) 115.9516 -DE/DX = 0.0 ! ! A24 A(9,5,13) 109.1859 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.2438 -DE/DX = 0.0 ! ! A26 A(1,6,7) 111.731 -DE/DX = 0.0 ! ! A27 A(1,6,12) 112.1201 -DE/DX = 0.0 ! ! A28 A(5,6,7) 104.3043 -DE/DX = 0.0 ! ! A29 A(5,6,12) 115.9516 -DE/DX = 0.0 ! ! A30 A(7,6,12) 109.1859 -DE/DX = 0.0 ! ! A31 A(6,7,8) 109.9748 -DE/DX = 0.0 ! ! A32 A(6,7,11) 128.5512 -DE/DX = 0.0 ! ! A33 A(8,7,11) 121.4602 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.4408 -DE/DX = 0.0 ! ! A35 A(5,9,8) 109.9748 -DE/DX = 0.0 ! ! A36 A(5,9,10) 128.5512 -DE/DX = 0.0 ! ! A37 A(8,9,10) 121.4602 -DE/DX = 0.0 ! ! A38 A(1,14,4) 93.8573 -DE/DX = 0.0 ! ! A39 A(1,14,15) 114.1104 -DE/DX = 0.0 ! ! A40 A(1,14,16) 112.2215 -DE/DX = 0.0 ! ! A41 A(4,14,15) 114.1104 -DE/DX = 0.0 ! ! A42 A(4,14,16) 112.2215 -DE/DX = 0.0 ! ! A43 A(15,14,16) 109.6334 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -70.5253 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 103.8298 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 33.2782 -DE/DX = 0.0 ! ! D4 D(14,1,2,19) -152.3667 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 162.477 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -23.1679 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 67.363 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 178.8966 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) -58.1544 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) -36.2374 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 75.2962 -DE/DX = 0.0 ! ! D12 D(14,1,6,12) -161.7549 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -163.2406 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -51.707 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) 71.242 -DE/DX = 0.0 ! ! D16 D(2,1,14,4) -49.9662 -DE/DX = 0.0 ! ! D17 D(2,1,14,15) -168.5688 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 65.9466 -DE/DX = 0.0 ! ! D19 D(6,1,14,4) 57.4145 -DE/DX = 0.0 ! ! D20 D(6,1,14,15) -61.1881 -DE/DX = 0.0 ! ! D21 D(6,1,14,16) 173.3274 -DE/DX = 0.0 ! ! D22 D(20,1,14,4) -178.7298 -DE/DX = 0.0 ! ! D23 D(20,1,14,15) 62.6676 -DE/DX = 0.0 ! ! D24 D(20,1,14,16) -62.817 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 174.15 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -174.15 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 70.5253 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -33.2782 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -162.477 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -103.8298 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) 152.3667 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 23.1679 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -67.363 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -178.8966 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 58.1544 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 36.2374 -DE/DX = 0.0 ! ! D39 D(14,4,5,9) -75.2962 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) 161.7549 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 163.2406 -DE/DX = 0.0 ! ! D42 D(17,4,5,9) 51.707 -DE/DX = 0.0 ! ! D43 D(17,4,5,13) -71.242 -DE/DX = 0.0 ! ! D44 D(3,4,14,1) 49.9662 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) 168.5688 -DE/DX = 0.0 ! ! D46 D(3,4,14,16) -65.9466 -DE/DX = 0.0 ! ! D47 D(5,4,14,1) -57.4145 -DE/DX = 0.0 ! ! D48 D(5,4,14,15) 61.1881 -DE/DX = 0.0 ! ! D49 D(5,4,14,16) -173.3274 -DE/DX = 0.0 ! ! D50 D(17,4,14,1) 178.7298 -DE/DX = 0.0 ! ! D51 D(17,4,14,15) -62.6676 -DE/DX = 0.0 ! ! D52 D(17,4,14,16) 62.817 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -116.9071 -DE/DX = 0.0 ! ! D55 D(4,5,6,12) 123.0084 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 116.9071 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D58 D(9,5,6,12) -120.0845 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) -123.0084 -DE/DX = 0.0 ! ! D60 D(13,5,6,7) 120.0845 -DE/DX = 0.0 ! ! D61 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(4,5,9,8) 110.6699 -DE/DX = 0.0 ! ! D63 D(4,5,9,10) -67.9764 -DE/DX = 0.0 ! ! D64 D(6,5,9,8) -0.1934 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -178.8398 -DE/DX = 0.0 ! ! D66 D(13,5,9,8) -124.7273 -DE/DX = 0.0 ! ! D67 D(13,5,9,10) 56.6264 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -110.6699 -DE/DX = 0.0 ! ! D69 D(1,6,7,11) 67.9764 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) 0.1934 -DE/DX = 0.0 ! ! D71 D(5,6,7,11) 178.8398 -DE/DX = 0.0 ! ! D72 D(12,6,7,8) 124.7273 -DE/DX = 0.0 ! ! D73 D(12,6,7,11) -56.6264 -DE/DX = 0.0 ! ! D74 D(6,7,8,9) -0.3328 -DE/DX = 0.0 ! ! D75 D(11,7,8,9) -179.0918 -DE/DX = 0.0 ! ! D76 D(7,8,9,5) 0.3328 -DE/DX = 0.0 ! ! D77 D(7,8,9,10) 179.0918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001204 -0.026903 0.009442 2 6 0 0.000212 -0.017938 1.526238 3 6 0 1.268334 -0.017938 1.928402 4 6 0 2.143629 -0.026903 0.689640 5 6 0 1.966689 1.395167 0.061926 6 6 0 0.505153 1.395167 -0.401576 7 6 0 0.589502 1.546725 -1.902179 8 8 0 1.909777 1.622816 -2.294658 9 6 0 2.762563 1.546725 -1.213028 10 8 0 3.939513 1.578461 -1.349778 11 8 0 -0.293533 1.578461 -2.692218 12 1 0 -0.121836 2.185338 0.002464 13 1 0 2.246236 2.185338 0.753459 14 6 0 1.264244 -0.862628 -0.259133 15 1 0 1.594226 -0.850375 -1.299649 16 1 0 1.157333 -1.890299 0.077982 17 1 0 3.181489 -0.318121 0.813365 18 1 0 1.636401 0.074743 2.939351 19 1 0 -0.883201 0.074743 2.140301 20 1 0 -0.920681 -0.318121 -0.487570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516823 0.000000 3 C 2.300915 1.330363 0.000000 4 C 2.250106 2.300915 1.516823 0.000000 5 C 2.428506 2.829860 2.443010 1.564486 0.000000 6 C 1.564486 2.443010 2.829860 2.428506 1.533272 7 C 2.545493 3.814377 4.193129 3.407220 2.403607 8 O 3.417938 4.575779 4.575779 3.417938 2.368238 9 C 3.407220 4.193129 3.814377 2.545493 1.510594 10 O 4.466981 5.132060 4.519972 3.156203 2.432805 11 O 3.156203 4.519972 5.132060 4.466981 3.567564 12 H 2.215539 2.681643 3.239789 3.240148 2.233796 13 H 3.240148 3.239789 2.681643 2.215539 1.086616 14 C 1.540106 2.344957 2.344957 1.540106 2.386242 15 H 2.221986 3.349547 3.349547 2.221986 2.652372 16 H 2.195256 2.634789 2.634789 2.195256 3.383726 17 H 3.295547 3.273960 2.234632 1.085019 2.230640 18 H 3.358042 2.163929 1.079852 2.308421 3.183109 19 H 2.308421 1.079852 2.163929 3.358042 3.766302 20 H 1.085019 2.234632 3.273960 3.295547 3.402089 6 7 8 9 10 6 C 0.000000 7 C 1.510594 0.000000 8 O 2.368238 1.379477 0.000000 9 C 2.403607 2.279720 1.379477 0.000000 10 O 3.567564 3.395399 2.239329 1.185293 0.000000 11 O 2.432805 1.185293 2.239329 3.395399 4.440814 12 H 1.086616 2.131078 3.117796 3.194528 4.323357 13 H 2.233796 3.194528 3.117796 2.131078 2.767507 14 C 2.386242 2.993303 3.276814 2.993303 3.782260 15 H 2.652372 2.668071 2.684454 2.668071 3.376703 16 H 3.383726 4.007069 4.305528 4.007069 4.670259 17 H 3.402089 4.191685 3.878698 2.785573 2.975031 18 H 3.766302 5.167508 5.464990 4.547222 5.095303 19 H 3.183109 4.547222 5.464990 5.167508 6.140064 20 H 2.230640 2.785573 3.878698 4.191685 5.287903 11 12 13 14 15 11 O 0.000000 12 H 2.767507 0.000000 13 H 4.323357 2.484302 0.000000 14 C 3.782260 3.358534 3.358534 0.000000 15 H 3.376703 3.722354 3.722354 1.091656 0.000000 16 H 4.670259 4.272329 4.272329 1.086822 1.780501 17 H 5.287903 4.223366 2.673124 2.263309 2.695835 18 H 6.140064 4.021357 3.099134 3.353723 4.338979 19 H 5.095303 3.099134 4.021357 3.353723 4.338979 20 H 2.975031 2.673124 4.223366 2.263309 2.695835 16 17 18 19 20 16 H 0.000000 17 H 2.666409 0.000000 18 H 3.504044 2.657339 0.000000 19 H 3.504044 4.293809 2.643269 0.000000 20 H 2.666409 4.303514 4.293809 2.657339 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 -0.321741 1.174877 -1.125053 2 6 0 0.355047 2.452073 -0.665182 3 6 0 0.355047 2.452073 0.665182 4 6 0 -0.321741 1.174877 1.125053 5 6 0 0.686794 0.033820 0.766636 6 6 0 0.686794 0.033820 -0.766636 7 6 0 0.147454 -1.326956 -1.139860 8 8 0 -0.142892 -2.047632 0.000000 9 6 0 0.147454 -1.326956 1.139860 10 8 0 -0.049366 -1.772601 2.220407 11 8 0 -0.049366 -1.772601 -2.220407 12 1 0 1.653199 0.177625 -1.242151 13 1 0 1.653199 0.177625 1.242151 14 6 0 -1.358087 0.995526 0.000000 15 1 0 -1.852341 0.022168 0.000000 16 1 0 -2.105462 1.784585 0.000000 17 1 0 -0.670510 1.136054 2.151757 18 1 0 0.831638 3.164823 1.321635 19 1 0 0.831638 3.164823 -1.321635 20 1 0 -0.670510 1.136054 -2.151757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6013875 1.0524624 0.7382867 ********************************************************************** 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') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -19.70371 -19.64100 -19.64100 -10.69642 -10.69640 Alpha occ. eigenvalues -- -10.58660 -10.58622 -10.58035 -10.58033 -10.56252 Alpha occ. eigenvalues -- -10.56166 -10.56050 -1.28176 -1.21150 -1.16784 Alpha occ. eigenvalues -- -1.03270 -0.90792 -0.86127 -0.82989 -0.78065 Alpha occ. eigenvalues -- -0.72058 -0.70343 -0.64900 -0.62779 -0.62679 Alpha occ. eigenvalues -- -0.61024 -0.58149 -0.56738 -0.55026 -0.52451 Alpha occ. eigenvalues -- -0.51311 -0.50358 -0.49205 -0.46089 -0.45008 Alpha occ. eigenvalues -- -0.44587 -0.43375 -0.41908 -0.41666 -0.40891 Alpha occ. eigenvalues -- -0.38628 -0.35856 -0.32911 Alpha virt. eigenvalues -- 0.00573 0.02400 0.02606 0.05801 0.08323 Alpha virt. eigenvalues -- 0.09067 0.09122 0.11394 0.11680 0.12199 Alpha virt. eigenvalues -- 0.12517 0.16884 0.17487 0.17988 0.18540 Alpha virt. eigenvalues -- 0.19943 0.20973 0.21383 0.23671 0.25931 Alpha virt. eigenvalues -- 0.27945 0.28587 0.29166 0.30200 0.30269 Alpha virt. eigenvalues -- 0.32165 0.32309 0.33206 0.34651 0.36293 Alpha virt. eigenvalues -- 0.36484 0.37797 0.39254 0.40025 0.40602 Alpha virt. eigenvalues -- 0.42471 0.42856 0.43975 0.44245 0.44879 Alpha virt. eigenvalues -- 0.44984 0.45939 0.46874 0.47517 0.47622 Alpha virt. eigenvalues -- 0.47989 0.49181 0.49543 0.50460 0.51645 Alpha virt. eigenvalues -- 0.52150 0.53708 0.54685 0.55347 0.56563 Alpha virt. eigenvalues -- 0.57508 0.58556 0.59024 0.60586 0.64328 Alpha virt. eigenvalues -- 0.64821 0.65766 0.66181 0.69323 0.70273 Alpha virt. eigenvalues -- 0.71346 0.72110 0.73636 0.73804 0.77817 Alpha virt. eigenvalues -- 0.78902 0.81727 0.82483 0.82923 0.85246 Alpha virt. eigenvalues -- 0.85482 0.88840 0.88881 0.90284 0.92349 Alpha virt. eigenvalues -- 0.93190 0.94300 0.94746 0.95866 0.96708 Alpha virt. eigenvalues -- 1.00716 1.01197 1.02355 1.02798 1.03358 Alpha virt. eigenvalues -- 1.05373 1.05731 1.07268 1.07763 1.09336 Alpha virt. eigenvalues -- 1.10043 1.11153 1.12161 1.14943 1.15195 Alpha virt. eigenvalues -- 1.15695 1.16650 1.17214 1.18841 1.20118 Alpha virt. eigenvalues -- 1.20845 1.21540 1.21972 1.22336 1.23739 Alpha virt. eigenvalues -- 1.24600 1.25657 1.28500 1.28686 1.31303 Alpha virt. eigenvalues -- 1.31573 1.32606 1.33114 1.36205 1.37103 Alpha virt. eigenvalues -- 1.38606 1.39888 1.40081 1.42863 1.43247 Alpha virt. eigenvalues -- 1.43783 1.45399 1.45777 1.46828 1.49758 Alpha virt. eigenvalues -- 1.51752 1.52962 1.52991 1.54615 1.55916 Alpha virt. eigenvalues -- 1.56764 1.59322 1.62690 1.63498 1.63549 Alpha virt. eigenvalues -- 1.65108 1.67086 1.67961 1.70515 1.74713 Alpha virt. eigenvalues -- 1.75533 1.77517 1.77525 1.81682 1.86922 Alpha virt. eigenvalues -- 1.87101 1.87639 1.90850 1.96778 2.02828 Alpha virt. eigenvalues -- 2.04314 2.10923 2.12783 2.13888 2.14034 Alpha virt. eigenvalues -- 2.17248 2.19256 2.20811 2.21453 2.24497 Alpha virt. eigenvalues -- 2.25676 2.27119 2.29575 2.31357 2.35133 Alpha virt. eigenvalues -- 2.35819 2.36306 2.37610 2.41027 2.43947 Alpha virt. eigenvalues -- 2.44117 2.44919 2.48038 2.49150 2.50536 Alpha virt. eigenvalues -- 2.50987 2.51605 2.54202 2.55690 2.56865 Alpha virt. eigenvalues -- 2.56970 2.58292 2.58999 2.60243 2.62935 Alpha virt. eigenvalues -- 2.63562 2.65382 2.65754 2.68686 2.69388 Alpha virt. eigenvalues -- 2.70725 2.72754 2.74098 2.74864 2.78075 Alpha virt. eigenvalues -- 2.78955 2.80223 2.80876 2.82264 2.83113 Alpha virt. eigenvalues -- 2.84385 2.85123 2.86938 2.91121 2.91290 Alpha virt. eigenvalues -- 2.92187 2.94608 2.95304 2.95598 2.97318 Alpha virt. eigenvalues -- 2.97802 2.99620 3.00316 3.03219 3.03387 Alpha virt. eigenvalues -- 3.04614 3.06315 3.06488 3.08546 3.09887 Alpha virt. eigenvalues -- 3.11349 3.11643 3.13812 3.15267 3.16561 Alpha virt. eigenvalues -- 3.17614 3.19316 3.19809 3.20702 3.20906 Alpha virt. eigenvalues -- 3.22198 3.23923 3.24063 3.24359 3.25655 Alpha virt. eigenvalues -- 3.26149 3.27711 3.30277 3.30986 3.31852 Alpha virt. eigenvalues -- 3.32382 3.33515 3.34941 3.36397 3.37233 Alpha virt. eigenvalues -- 3.37423 3.39830 3.41078 3.41985 3.43078 Alpha virt. eigenvalues -- 3.45895 3.47000 3.47168 3.49491 3.51866 Alpha virt. eigenvalues -- 3.52373 3.53053 3.54432 3.56770 3.56912 Alpha virt. eigenvalues -- 3.58199 3.59599 3.61989 3.62561 3.62596 Alpha virt. eigenvalues -- 3.65183 3.65988 3.67366 3.68305 3.69355 Alpha virt. eigenvalues -- 3.69474 3.73629 3.74537 3.76249 3.77674 Alpha virt. eigenvalues -- 3.81093 3.81229 3.81834 3.83937 3.84649 Alpha virt. eigenvalues -- 3.85977 3.87055 3.90066 3.90092 3.91502 Alpha virt. eigenvalues -- 3.92503 3.92705 3.95306 3.95721 4.00277 Alpha virt. eigenvalues -- 4.00698 4.01127 4.03641 4.05365 4.06638 Alpha virt. eigenvalues -- 4.06876 4.09073 4.09155 4.10842 4.11192 Alpha virt. eigenvalues -- 4.13403 4.13458 4.15484 4.16272 4.18015 Alpha virt. eigenvalues -- 4.18724 4.19080 4.20192 4.21471 4.24949 Alpha virt. eigenvalues -- 4.25372 4.26855 4.27677 4.29213 4.31145 Alpha virt. eigenvalues -- 4.32405 4.34182 4.35357 4.36613 4.38840 Alpha virt. eigenvalues -- 4.40943 4.42634 4.44173 4.47339 4.50107 Alpha virt. eigenvalues -- 4.51029 4.53038 4.54005 4.56176 4.58497 Alpha virt. eigenvalues -- 4.59301 4.61672 4.63220 4.68958 4.69238 Alpha virt. eigenvalues -- 4.70375 4.74652 4.76457 4.77321 4.78208 Alpha virt. eigenvalues -- 4.83301 4.83730 4.85835 4.89839 4.90092 Alpha virt. eigenvalues -- 4.92839 4.92934 4.98636 4.99955 5.02246 Alpha virt. eigenvalues -- 5.03500 5.04090 5.04283 5.06857 5.10025 Alpha virt. eigenvalues -- 5.10315 5.14597 5.17019 5.17818 5.19716 Alpha virt. eigenvalues -- 5.19864 5.20949 5.22656 5.22918 5.24626 Alpha virt. eigenvalues -- 5.26837 5.31690 5.32618 5.34820 5.40813 Alpha virt. eigenvalues -- 5.44195 5.45552 5.47005 5.47668 5.51732 Alpha virt. eigenvalues -- 5.52358 5.59550 5.61792 5.65030 5.66323 Alpha virt. eigenvalues -- 5.70415 5.75427 5.80750 5.82196 5.93738 Alpha virt. eigenvalues -- 5.93797 5.97509 6.00215 6.00497 6.16842 Alpha virt. eigenvalues -- 6.21585 6.22105 6.27576 6.30117 6.38578 Alpha virt. eigenvalues -- 6.38608 6.41982 6.43681 6.53167 6.66735 Alpha virt. eigenvalues -- 6.69457 6.75917 6.82067 6.82926 6.86349 Alpha virt. eigenvalues -- 6.91112 7.01544 7.01870 7.09078 7.12142 Alpha virt. eigenvalues -- 7.21512 7.35629 9.14482 10.20772 10.66394 Alpha virt. eigenvalues -- 11.37457 11.72583 12.08039 12.35195 12.84136 Alpha virt. eigenvalues -- 12.92836 13.57536 13.86007 14.03239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152873 0.315214 -0.100234 -0.124988 -0.034502 0.264357 2 C 0.315214 5.163484 0.600793 -0.100234 -0.001147 -0.062319 3 C -0.100234 0.600793 5.163484 0.315214 -0.062319 -0.001147 4 C -0.124988 -0.100234 0.315214 5.152873 0.264357 -0.034502 5 C -0.034502 -0.001147 -0.062319 0.264357 5.608836 0.169722 6 C 0.264357 -0.062319 -0.001147 -0.034502 0.169722 5.608836 7 C -0.018388 0.001181 0.000599 0.004857 -0.051337 0.246050 8 O 0.002296 -0.000825 -0.000825 0.002296 -0.117341 -0.117341 9 C 0.004857 0.000599 0.001181 -0.018388 0.246050 -0.051337 10 O -0.000198 -0.000089 0.000033 0.003451 -0.098797 0.004898 11 O 0.003451 0.000033 -0.000089 -0.000198 0.004898 -0.098797 12 H -0.023328 -0.005387 -0.001150 0.003464 -0.023358 0.373859 13 H 0.003464 -0.001150 -0.005387 -0.023328 0.373859 -0.023358 14 C 0.313899 -0.065363 -0.065363 0.313899 -0.067200 -0.067200 15 H -0.044039 0.008163 0.008163 -0.044039 -0.001699 -0.001699 16 H -0.033623 0.000352 0.000352 -0.033623 0.008697 0.008697 17 H 0.010115 0.001533 -0.021503 0.394855 -0.039783 0.006245 18 H 0.008391 -0.047728 0.403979 -0.037672 0.002833 -0.000312 19 H -0.037672 0.403979 -0.047728 0.008391 -0.000312 0.002833 20 H 0.394855 -0.021503 0.001533 0.010115 0.006245 -0.039783 7 8 9 10 11 12 1 C -0.018388 0.002296 0.004857 -0.000198 0.003451 -0.023328 2 C 0.001181 -0.000825 0.000599 -0.000089 0.000033 -0.005387 3 C 0.000599 -0.000825 0.001181 0.000033 -0.000089 -0.001150 4 C 0.004857 0.002296 -0.018388 0.003451 -0.000198 0.003464 5 C -0.051337 -0.117341 0.246050 -0.098797 0.004898 -0.023358 6 C 0.246050 -0.117341 -0.051337 0.004898 -0.098797 0.373859 7 C 4.421164 0.364176 -0.043752 0.001744 0.787225 -0.013618 8 O 0.364176 7.840334 0.364176 -0.093470 -0.093470 0.001861 9 C -0.043752 0.364176 4.421164 0.787225 0.001744 0.004070 10 O 0.001744 -0.093470 0.787225 7.673251 -0.000088 -0.000063 11 O 0.787225 -0.093470 0.001744 -0.000088 7.673251 -0.000798 12 H -0.013618 0.001861 0.004070 -0.000063 -0.000798 0.483316 13 H 0.004070 0.001861 -0.013618 -0.000798 -0.000063 -0.004240 14 C -0.000454 0.003151 -0.000454 -0.000941 -0.000941 0.007179 15 H 0.002934 0.000585 0.002934 -0.000310 -0.000310 -0.000096 16 H -0.000294 0.000167 -0.000294 -0.000039 -0.000039 -0.000205 17 H -0.000100 0.000641 0.000071 0.006973 0.000013 -0.000262 18 H 0.000062 0.000003 -0.000108 0.000021 0.000000 -0.000164 19 H -0.000108 0.000003 0.000062 0.000000 0.000021 0.001314 20 H 0.000071 0.000641 -0.000100 0.000013 0.006973 0.000475 13 14 15 16 17 18 1 C 0.003464 0.313899 -0.044039 -0.033623 0.010115 0.008391 2 C -0.001150 -0.065363 0.008163 0.000352 0.001533 -0.047728 3 C -0.005387 -0.065363 0.008163 0.000352 -0.021503 0.403979 4 C -0.023328 0.313899 -0.044039 -0.033623 0.394855 -0.037672 5 C 0.373859 -0.067200 -0.001699 0.008697 -0.039783 0.002833 6 C -0.023358 -0.067200 -0.001699 0.008697 0.006245 -0.000312 7 C 0.004070 -0.000454 0.002934 -0.000294 -0.000100 0.000062 8 O 0.001861 0.003151 0.000585 0.000167 0.000641 0.000003 9 C -0.013618 -0.000454 0.002934 -0.000294 0.000071 -0.000108 10 O -0.000798 -0.000941 -0.000310 -0.000039 0.006973 0.000021 11 O -0.000063 -0.000941 -0.000310 -0.000039 0.000013 0.000000 12 H -0.004240 0.007179 -0.000096 -0.000205 -0.000262 -0.000164 13 H 0.483316 0.007179 -0.000096 -0.000205 0.000475 0.001314 14 C 0.007179 5.155817 0.435411 0.403411 -0.029320 0.004875 15 H -0.000096 0.435411 0.498525 -0.024359 -0.001607 -0.000122 16 H -0.000205 0.403411 -0.024359 0.525520 -0.002652 -0.000111 17 H 0.000475 -0.029320 -0.001607 -0.002652 0.517510 -0.000859 18 H 0.001314 0.004875 -0.000122 -0.000111 -0.000859 0.518525 19 H -0.000164 0.004875 -0.000122 -0.000111 -0.000199 -0.004512 20 H -0.000262 -0.029320 -0.001607 -0.002652 -0.000044 -0.000199 19 20 1 C -0.037672 0.394855 2 C 0.403979 -0.021503 3 C -0.047728 0.001533 4 C 0.008391 0.010115 5 C -0.000312 0.006245 6 C 0.002833 -0.039783 7 C -0.000108 0.000071 8 O 0.000003 0.000641 9 C 0.000062 -0.000100 10 O 0.000000 0.000013 11 O 0.000021 0.006973 12 H 0.001314 0.000475 13 H -0.000164 -0.000262 14 C 0.004875 -0.029320 15 H -0.000122 -0.001607 16 H -0.000111 -0.002652 17 H -0.000199 -0.000044 18 H -0.004512 -0.000199 19 H 0.518525 -0.000859 20 H -0.000859 0.517510 Mulliken charges: 1 1 C -0.056799 2 C -0.189588 3 C -0.189588 4 C -0.056799 5 C -0.187700 6 C -0.187700 7 C 0.293919 8 O -0.158919 9 C 0.293919 10 O -0.282816 11 O -0.282816 12 H 0.197130 13 H 0.197130 14 C -0.323140 15 H 0.163390 16 H 0.151011 17 H 0.157898 18 H 0.151786 19 H 0.151786 20 H 0.157898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101099 2 C -0.037802 3 C -0.037802 4 C 0.101099 5 C 0.009429 6 C 0.009429 7 C 0.293919 8 O -0.158919 9 C 0.293919 10 O -0.282816 11 O -0.282816 14 C -0.008739 Electronic spatial extent (au): = 1586.5174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3192 Y= 4.6972 Z= 0.0000 Tot= 4.8789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6171 YY= -75.7562 ZZ= -77.5160 XY= -1.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0127 YY= -3.1264 ZZ= -4.8862 XY= -1.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 5.7325 ZZZ= 0.0000 XYY= 8.9859 XXY= -7.6853 XXZ= 0.0000 XZZ= 2.7076 YZZ= 25.7750 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.3595 YYYY= -1151.5133 ZZZZ= -750.6134 XXXY= -4.0214 XXXZ= 0.0000 YYYX= 16.6341 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -220.0875 XXZZ= -145.3287 YYZZ= -330.1555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0117 N-N= 7.199601403337D+02 E-N=-2.777610669550D+03 KE= 5.702320442236D+02 Symmetry A' KE= 3.409571809609D+02 Symmetry A" KE= 2.292748632626D+02 B after Tr= 0.005193 0.021096 -0.016376 Rot= 0.999999 -0.001016 0.000000 -0.000322 Ang= -0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 C,5,B8,6,A7,1,D6,0 O,9,B9,5,A8,6,D7,0 O,7,B10,6,A9,1,D8,0 H,6,B11,1,A10,2,D9,0 H,5,B12,6,A11,1,D10,0 C,4,B13,5,A12,6,D11,0 H,14,B14,4,A13,5,D12,0 H,14,B15,4,A14,5,D13,0 H,4,B16,5,A15,6,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=1.51682329 B2=1.33036333 B3=1.51682329 B4=1.56448635 B5=1.56448635 B6=1.51059393 B7=1.37947693 B8=1.51059393 B9=1.18529297 B10=1.18529297 B11=1.08661557 B12=1.08661557 B13=1.5401057 B14=1.09165591 B15=1.08682248 B16=1.08501949 B17=1.07985238 B18=1.07985238 B19=1.08501949 A1=107.64874198 A2=107.64874198 A3=104.89436957 A4=104.89436957 A5=111.7309687 A6=109.97481269 A7=104.30426319 A8=128.5512211 A9=128.5512211 A10=112.12006673 A11=115.95155966 A12=100.4567573 A13=114.11042119 A14=112.22153794 A15=113.44696531 A16=127.43852739 A17=127.43852739 A18=117.41529515 D1=0. D2=70.52530431 D3=-70.52530431 D4=178.89660424 D5=-110.66988375 D6=116.90706659 D7=-178.83977324 D8=67.97644017 D9=-58.15441571 D10=-123.00844613 D11=36.23744783 D12=61.18805461 D13=-173.32736706 D14=163.24057449 D15=174.14995149 D16=-174.14995149 D17=162.47701034 1\1\GINC-COMPUTE-0-11\FOpt\RM062X\CC-pVTZ\C9H8O3\ZDANOVSKAIA\27-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\8. Exo Diels-Alder Product (C9H8O3)\\0,1\C,-0.0017209234,-0.0250226361,0.0110730453\C,-0. 0003047842,-0.0160570055,1.5278691809\C,1.2678162495,-0.0160569763,1.9 300328802\C,2.1431120693,-0.0250225868,0.6912715026\C,1.9661721773,1.3 970480446,0.0635574512\C,0.5046356151,1.397048011,-0.3999447974\C,0.58 89843452,1.5486054491,-1.9005478932\O,1.9092597,1.6246971334,-2.293026 736\C,2.7620458718,1.5486054991,-1.2113972213\O,3.9389961436,1.5803413 009,-1.3481462996\O,-0.2940502432,1.5803412036,-2.6905872412\H,-0.1223 534336,2.1872188,0.0040951318\H,2.2457183888,2.1872188544,0.7550901072 \C,1.2637264158,-0.8607476883,-0.2575013781\H,1.5937089933,-0.84849416 56,-1.2980175867\H,1.1568161444,-1.8884184289,0.0796130705\H,3.1809712 781,-0.3162401437,0.8149965693\H,1.6358835809,0.0766236364,2.940981888 8\H,-0.8837177964,0.0766235785,2.1419318108\H,-0.9211983166,-0.3162402 379,-0.4859389532\\Version=EM64L-G09RevD.01\State=1-A'\HF=-573.4226188 \RMSD=5.724e-09\RMSF=2.547e-05\Dipole=-0.5678429,-0.3950438,1.7905485\ Quadrupole=-3.4069466,4.7940463,-1.3870997,-0.898445,-0.7121887,2.8330 173\PG=CS [SG(C1H2O1),X(C8H6O2)]\\@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 4 hours 5 minutes 24.2 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 10:50:50 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-5066/567489/Gau-25610.chk" ----------------------------------- 8. Exo Diels-Alder Product (C9H8O3) ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0012036445,-0.0269033279,0.0094418054 C,0,0.0002124948,-0.0179376972,1.526237941 C,0,1.2683335284,-0.017937668,1.9284016403 C,0,2.1436293482,-0.0269032786,0.6896402627 C,0,1.9666894562,1.3951673529,0.0619262113 C,0,0.505152894,1.3951673193,-0.4015760373 C,0,0.5895016241,1.5467247574,-1.9021791331 O,0,1.9097769789,1.6228164417,-2.2946579759 C,0,2.7625631507,1.5467248074,-1.2130284612 O,0,3.9395134225,1.5784606092,-1.3497775395 O,0,-0.2935329643,1.5784605119,-2.6922184811 H,0,-0.1218361547,2.1853381083,0.0024638919 H,0,2.2462356677,2.1853381627,0.7534588673 C,0,1.2642436947,-0.8626283801,-0.259132618 H,0,1.5942262722,-0.8503748573,-1.2996488266 H,0,1.1573334234,-1.8902991206,0.0779818306 H,0,3.181488557,-0.3181208354,0.8133653294 H,0,1.6364008598,0.0747429447,2.9393506489 H,0,-0.8832005175,0.0747428868,2.1403005709 H,0,-0.9206810377,-0.3181209297,-0.4875701931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5645 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5401 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.085 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3304 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0799 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5168 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0799 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5645 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.5401 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.085 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5333 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.5106 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5106 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3795 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.1853 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.3795 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.1853 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0917 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 104.8944 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 100.1848 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 117.4153 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 100.4568 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 113.447 calculate D2E/DX2 analytically ! ! A6 A(14,1,20) 118.0847 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6487 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.6379 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 127.4385 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.6487 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 127.4385 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 124.6379 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 104.8944 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 100.1848 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 117.4153 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 100.4568 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 113.447 calculate D2E/DX2 analytically ! ! A18 A(14,4,17) 118.0847 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 103.2438 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 111.731 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 112.1201 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 104.3043 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 115.9516 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 109.1859 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.2438 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 111.731 calculate D2E/DX2 analytically ! ! A27 A(1,6,12) 112.1201 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 104.3043 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 115.9516 calculate D2E/DX2 analytically ! ! A30 A(7,6,12) 109.1859 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 109.9748 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 128.5512 calculate D2E/DX2 analytically ! ! A33 A(8,7,11) 121.4602 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 111.4408 calculate D2E/DX2 analytically ! ! A35 A(5,9,8) 109.9748 calculate D2E/DX2 analytically ! ! A36 A(5,9,10) 128.5512 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 121.4602 calculate D2E/DX2 analytically ! ! A38 A(1,14,4) 93.8573 calculate D2E/DX2 analytically ! ! A39 A(1,14,15) 114.1104 calculate D2E/DX2 analytically ! ! A40 A(1,14,16) 112.2215 calculate D2E/DX2 analytically ! ! A41 A(4,14,15) 114.1104 calculate D2E/DX2 analytically ! ! A42 A(4,14,16) 112.2215 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 109.6334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -70.5253 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 103.8298 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 33.2782 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,19) -152.3667 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 162.477 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -23.1679 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 67.363 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 178.8966 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,12) -58.1544 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,5) -36.2374 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,7) 75.2962 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,12) -161.7549 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -163.2406 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) -51.707 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,12) 71.242 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,4) -49.9662 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,15) -168.5688 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 65.9466 calculate D2E/DX2 analytically ! ! D19 D(6,1,14,4) 57.4145 calculate D2E/DX2 analytically ! ! D20 D(6,1,14,15) -61.1881 calculate D2E/DX2 analytically ! ! D21 D(6,1,14,16) 173.3274 calculate D2E/DX2 analytically ! ! D22 D(20,1,14,4) -178.7298 calculate D2E/DX2 analytically ! ! D23 D(20,1,14,15) 62.6676 calculate D2E/DX2 analytically ! ! D24 D(20,1,14,16) -62.817 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) 174.15 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) -174.15 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 70.5253 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -33.2782 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -162.477 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) -103.8298 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,14) 152.3667 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,17) 23.1679 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -67.363 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -178.8966 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 58.1544 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,6) 36.2374 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,9) -75.2962 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,13) 161.7549 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 163.2406 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,9) 51.707 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,13) -71.242 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,1) 49.9662 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,15) 168.5688 calculate D2E/DX2 analytically ! ! D46 D(3,4,14,16) -65.9466 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,1) -57.4145 calculate D2E/DX2 analytically ! ! D48 D(5,4,14,15) 61.1881 calculate D2E/DX2 analytically ! ! D49 D(5,4,14,16) -173.3274 calculate D2E/DX2 analytically ! ! D50 D(17,4,14,1) 178.7298 calculate D2E/DX2 analytically ! ! D51 D(17,4,14,15) -62.6676 calculate D2E/DX2 analytically ! ! D52 D(17,4,14,16) 62.817 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -116.9071 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,12) 123.0084 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 116.9071 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,12) -120.0845 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) -123.0084 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,7) 120.0845 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,8) 110.6699 calculate D2E/DX2 analytically ! ! D63 D(4,5,9,10) -67.9764 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,8) -0.1934 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,10) -178.8398 calculate D2E/DX2 analytically ! ! D66 D(13,5,9,8) -124.7273 calculate D2E/DX2 analytically ! ! D67 D(13,5,9,10) 56.6264 calculate D2E/DX2 analytically ! ! D68 D(1,6,7,8) -110.6699 calculate D2E/DX2 analytically ! ! D69 D(1,6,7,11) 67.9764 calculate D2E/DX2 analytically ! ! D70 D(5,6,7,8) 0.1934 calculate D2E/DX2 analytically ! ! D71 D(5,6,7,11) 178.8398 calculate D2E/DX2 analytically ! ! D72 D(12,6,7,8) 124.7273 calculate D2E/DX2 analytically ! ! D73 D(12,6,7,11) -56.6264 calculate D2E/DX2 analytically ! ! D74 D(6,7,8,9) -0.3328 calculate D2E/DX2 analytically ! ! D75 D(11,7,8,9) -179.0918 calculate D2E/DX2 analytically ! ! D76 D(7,8,9,5) 0.3328 calculate D2E/DX2 analytically ! ! D77 D(7,8,9,10) 179.0918 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 -0.001204 -0.026903 0.009442 2 6 0 0.000212 -0.017938 1.526238 3 6 0 1.268334 -0.017938 1.928402 4 6 0 2.143629 -0.026903 0.689640 5 6 0 1.966689 1.395167 0.061926 6 6 0 0.505153 1.395167 -0.401576 7 6 0 0.589502 1.546725 -1.902179 8 8 0 1.909777 1.622816 -2.294658 9 6 0 2.762563 1.546725 -1.213028 10 8 0 3.939513 1.578461 -1.349778 11 8 0 -0.293533 1.578461 -2.692218 12 1 0 -0.121836 2.185338 0.002464 13 1 0 2.246236 2.185338 0.753459 14 6 0 1.264244 -0.862628 -0.259133 15 1 0 1.594226 -0.850375 -1.299649 16 1 0 1.157333 -1.890299 0.077982 17 1 0 3.181489 -0.318121 0.813365 18 1 0 1.636401 0.074743 2.939351 19 1 0 -0.883201 0.074743 2.140301 20 1 0 -0.920681 -0.318121 -0.487570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516823 0.000000 3 C 2.300915 1.330363 0.000000 4 C 2.250106 2.300915 1.516823 0.000000 5 C 2.428506 2.829860 2.443010 1.564486 0.000000 6 C 1.564486 2.443010 2.829860 2.428506 1.533272 7 C 2.545493 3.814377 4.193129 3.407220 2.403607 8 O 3.417938 4.575779 4.575779 3.417938 2.368238 9 C 3.407220 4.193129 3.814377 2.545493 1.510594 10 O 4.466981 5.132060 4.519972 3.156203 2.432805 11 O 3.156203 4.519972 5.132060 4.466981 3.567564 12 H 2.215539 2.681643 3.239789 3.240148 2.233796 13 H 3.240148 3.239789 2.681643 2.215539 1.086616 14 C 1.540106 2.344957 2.344957 1.540106 2.386242 15 H 2.221986 3.349547 3.349547 2.221986 2.652372 16 H 2.195256 2.634789 2.634789 2.195256 3.383726 17 H 3.295547 3.273960 2.234632 1.085019 2.230640 18 H 3.358042 2.163929 1.079852 2.308421 3.183109 19 H 2.308421 1.079852 2.163929 3.358042 3.766302 20 H 1.085019 2.234632 3.273960 3.295547 3.402089 6 7 8 9 10 6 C 0.000000 7 C 1.510594 0.000000 8 O 2.368238 1.379477 0.000000 9 C 2.403607 2.279720 1.379477 0.000000 10 O 3.567564 3.395399 2.239329 1.185293 0.000000 11 O 2.432805 1.185293 2.239329 3.395399 4.440814 12 H 1.086616 2.131078 3.117796 3.194528 4.323357 13 H 2.233796 3.194528 3.117796 2.131078 2.767507 14 C 2.386242 2.993303 3.276814 2.993303 3.782260 15 H 2.652372 2.668071 2.684454 2.668071 3.376703 16 H 3.383726 4.007069 4.305528 4.007069 4.670259 17 H 3.402089 4.191685 3.878698 2.785573 2.975031 18 H 3.766302 5.167508 5.464990 4.547222 5.095303 19 H 3.183109 4.547222 5.464990 5.167508 6.140064 20 H 2.230640 2.785573 3.878698 4.191685 5.287903 11 12 13 14 15 11 O 0.000000 12 H 2.767507 0.000000 13 H 4.323357 2.484302 0.000000 14 C 3.782260 3.358534 3.358534 0.000000 15 H 3.376703 3.722354 3.722354 1.091656 0.000000 16 H 4.670259 4.272329 4.272329 1.086822 1.780501 17 H 5.287903 4.223366 2.673124 2.263309 2.695835 18 H 6.140064 4.021357 3.099134 3.353723 4.338979 19 H 5.095303 3.099134 4.021357 3.353723 4.338979 20 H 2.975031 2.673124 4.223366 2.263309 2.695835 16 17 18 19 20 16 H 0.000000 17 H 2.666409 0.000000 18 H 3.504044 2.657339 0.000000 19 H 3.504044 4.293809 2.643269 0.000000 20 H 2.666409 4.303514 4.293809 2.657339 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 -0.321741 1.174877 -1.125053 2 6 0 0.355047 2.452073 -0.665182 3 6 0 0.355047 2.452073 0.665182 4 6 0 -0.321741 1.174877 1.125053 5 6 0 0.686794 0.033820 0.766636 6 6 0 0.686794 0.033820 -0.766636 7 6 0 0.147454 -1.326956 -1.139860 8 8 0 -0.142892 -2.047632 0.000000 9 6 0 0.147454 -1.326956 1.139860 10 8 0 -0.049366 -1.772601 2.220407 11 8 0 -0.049366 -1.772601 -2.220407 12 1 0 1.653199 0.177625 -1.242151 13 1 0 1.653199 0.177625 1.242151 14 6 0 -1.358087 0.995526 0.000000 15 1 0 -1.852341 0.022168 0.000000 16 1 0 -2.105462 1.784585 0.000000 17 1 0 -0.670510 1.136054 2.151757 18 1 0 0.831638 3.164823 1.321635 19 1 0 0.831638 3.164823 -1.321635 20 1 0 -0.670510 1.136054 -2.151757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6013875 1.0524624 0.7382867 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.9601403337 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= 472 RedAO= T EigKep= 5.66D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567489/Gau-25610.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') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (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(RM062X) = -573.422618823 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.15882221D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 4.73D-14 2.56D-09 XBig12= 6.46D+01 2.77D+00. AX will form 20 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 1 Test12= 4.73D-14 2.56D-09 XBig12= 1.08D+01 4.55D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 2 Test12= 4.73D-14 2.56D-09 XBig12= 4.73D-01 1.02D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 3 Test12= 4.73D-14 2.56D-09 XBig12= 1.18D-02 1.88D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 4 Test12= 4.73D-14 2.56D-09 XBig12= 1.39D-04 1.61D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 5 Test12= 4.73D-14 2.56D-09 XBig12= 1.37D-06 1.31D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 6 Test12= 4.73D-14 2.56D-09 XBig12= 9.57D-09 8.36D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 24 vectors produced by pass 7 Test12= 4.73D-14 2.56D-09 XBig12= 5.25D-11 5.80D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 4.73D-14 2.56D-09 XBig12= 2.95D-13 4.19D-08. 1 vectors produced by pass 9 Test12= 4.73D-14 2.56D-09 XBig12= 2.28D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 301 with 39 vectors. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 93.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -19.70371 -19.64100 -19.64100 -10.69642 -10.69640 Alpha occ. eigenvalues -- -10.58660 -10.58622 -10.58035 -10.58033 -10.56252 Alpha occ. eigenvalues -- -10.56166 -10.56050 -1.28176 -1.21150 -1.16784 Alpha occ. eigenvalues -- -1.03270 -0.90792 -0.86127 -0.82989 -0.78065 Alpha occ. eigenvalues -- -0.72058 -0.70343 -0.64900 -0.62779 -0.62679 Alpha occ. eigenvalues -- -0.61024 -0.58149 -0.56738 -0.55026 -0.52451 Alpha occ. eigenvalues -- -0.51311 -0.50358 -0.49205 -0.46089 -0.45008 Alpha occ. eigenvalues -- -0.44587 -0.43375 -0.41908 -0.41666 -0.40891 Alpha occ. eigenvalues -- -0.38628 -0.35856 -0.32911 Alpha virt. eigenvalues -- 0.00573 0.02400 0.02606 0.05801 0.08323 Alpha virt. eigenvalues -- 0.09067 0.09122 0.11394 0.11680 0.12199 Alpha virt. eigenvalues -- 0.12517 0.16884 0.17487 0.17988 0.18540 Alpha virt. eigenvalues -- 0.19943 0.20973 0.21383 0.23671 0.25931 Alpha virt. eigenvalues -- 0.27945 0.28587 0.29166 0.30200 0.30269 Alpha virt. eigenvalues -- 0.32165 0.32309 0.33206 0.34651 0.36293 Alpha virt. eigenvalues -- 0.36484 0.37797 0.39254 0.40025 0.40602 Alpha virt. eigenvalues -- 0.42471 0.42856 0.43975 0.44245 0.44879 Alpha virt. eigenvalues -- 0.44984 0.45939 0.46874 0.47517 0.47622 Alpha virt. eigenvalues -- 0.47989 0.49181 0.49543 0.50460 0.51645 Alpha virt. eigenvalues -- 0.52150 0.53708 0.54685 0.55347 0.56563 Alpha virt. eigenvalues -- 0.57508 0.58556 0.59024 0.60586 0.64328 Alpha virt. eigenvalues -- 0.64821 0.65766 0.66181 0.69323 0.70273 Alpha virt. eigenvalues -- 0.71346 0.72109 0.73636 0.73804 0.77817 Alpha virt. eigenvalues -- 0.78902 0.81727 0.82483 0.82923 0.85246 Alpha virt. eigenvalues -- 0.85482 0.88840 0.88881 0.90284 0.92349 Alpha virt. eigenvalues -- 0.93190 0.94300 0.94746 0.95866 0.96708 Alpha virt. eigenvalues -- 1.00716 1.01197 1.02355 1.02798 1.03358 Alpha virt. eigenvalues -- 1.05373 1.05731 1.07268 1.07763 1.09336 Alpha virt. eigenvalues -- 1.10043 1.11153 1.12161 1.14943 1.15195 Alpha virt. eigenvalues -- 1.15695 1.16650 1.17214 1.18841 1.20118 Alpha virt. eigenvalues -- 1.20845 1.21540 1.21972 1.22336 1.23739 Alpha virt. eigenvalues -- 1.24600 1.25657 1.28500 1.28686 1.31303 Alpha virt. eigenvalues -- 1.31573 1.32606 1.33114 1.36205 1.37103 Alpha virt. eigenvalues -- 1.38606 1.39888 1.40081 1.42863 1.43247 Alpha virt. eigenvalues -- 1.43783 1.45399 1.45777 1.46828 1.49758 Alpha virt. eigenvalues -- 1.51752 1.52962 1.52991 1.54615 1.55916 Alpha virt. eigenvalues -- 1.56764 1.59322 1.62690 1.63498 1.63549 Alpha virt. eigenvalues -- 1.65108 1.67086 1.67961 1.70515 1.74713 Alpha virt. eigenvalues -- 1.75533 1.77517 1.77525 1.81682 1.86922 Alpha virt. eigenvalues -- 1.87101 1.87639 1.90850 1.96778 2.02828 Alpha virt. eigenvalues -- 2.04314 2.10923 2.12783 2.13888 2.14034 Alpha virt. eigenvalues -- 2.17248 2.19256 2.20811 2.21453 2.24497 Alpha virt. eigenvalues -- 2.25676 2.27119 2.29575 2.31357 2.35133 Alpha virt. eigenvalues -- 2.35819 2.36306 2.37610 2.41027 2.43947 Alpha virt. eigenvalues -- 2.44117 2.44919 2.48038 2.49150 2.50536 Alpha virt. eigenvalues -- 2.50987 2.51605 2.54202 2.55690 2.56865 Alpha virt. eigenvalues -- 2.56970 2.58292 2.58999 2.60243 2.62935 Alpha virt. eigenvalues -- 2.63562 2.65382 2.65754 2.68686 2.69388 Alpha virt. eigenvalues -- 2.70725 2.72754 2.74098 2.74864 2.78075 Alpha virt. eigenvalues -- 2.78955 2.80223 2.80876 2.82264 2.83113 Alpha virt. eigenvalues -- 2.84385 2.85123 2.86938 2.91121 2.91290 Alpha virt. eigenvalues -- 2.92187 2.94608 2.95304 2.95598 2.97318 Alpha virt. eigenvalues -- 2.97802 2.99620 3.00316 3.03219 3.03387 Alpha virt. eigenvalues -- 3.04614 3.06315 3.06488 3.08546 3.09887 Alpha virt. eigenvalues -- 3.11349 3.11643 3.13812 3.15267 3.16561 Alpha virt. eigenvalues -- 3.17614 3.19316 3.19809 3.20702 3.20906 Alpha virt. eigenvalues -- 3.22198 3.23923 3.24063 3.24359 3.25655 Alpha virt. eigenvalues -- 3.26149 3.27711 3.30277 3.30986 3.31852 Alpha virt. eigenvalues -- 3.32382 3.33515 3.34941 3.36397 3.37233 Alpha virt. eigenvalues -- 3.37423 3.39830 3.41078 3.41985 3.43078 Alpha virt. eigenvalues -- 3.45895 3.47000 3.47168 3.49491 3.51866 Alpha virt. eigenvalues -- 3.52373 3.53053 3.54432 3.56770 3.56912 Alpha virt. eigenvalues -- 3.58199 3.59599 3.61989 3.62561 3.62596 Alpha virt. eigenvalues -- 3.65183 3.65988 3.67366 3.68305 3.69355 Alpha virt. eigenvalues -- 3.69473 3.73629 3.74537 3.76249 3.77674 Alpha virt. eigenvalues -- 3.81093 3.81229 3.81834 3.83937 3.84649 Alpha virt. eigenvalues -- 3.85977 3.87055 3.90066 3.90092 3.91502 Alpha virt. eigenvalues -- 3.92503 3.92705 3.95306 3.95721 4.00277 Alpha virt. eigenvalues -- 4.00698 4.01127 4.03641 4.05365 4.06638 Alpha virt. eigenvalues -- 4.06876 4.09073 4.09155 4.10842 4.11192 Alpha virt. eigenvalues -- 4.13403 4.13458 4.15484 4.16272 4.18015 Alpha virt. eigenvalues -- 4.18724 4.19080 4.20192 4.21471 4.24949 Alpha virt. eigenvalues -- 4.25371 4.26855 4.27677 4.29213 4.31145 Alpha virt. eigenvalues -- 4.32405 4.34182 4.35357 4.36613 4.38840 Alpha virt. eigenvalues -- 4.40943 4.42634 4.44173 4.47339 4.50107 Alpha virt. eigenvalues -- 4.51029 4.53038 4.54005 4.56176 4.58497 Alpha virt. eigenvalues -- 4.59301 4.61672 4.63220 4.68958 4.69238 Alpha virt. eigenvalues -- 4.70375 4.74652 4.76457 4.77321 4.78208 Alpha virt. eigenvalues -- 4.83301 4.83730 4.85835 4.89839 4.90092 Alpha virt. eigenvalues -- 4.92839 4.92934 4.98636 4.99955 5.02246 Alpha virt. eigenvalues -- 5.03500 5.04090 5.04283 5.06857 5.10025 Alpha virt. eigenvalues -- 5.10315 5.14597 5.17019 5.17818 5.19716 Alpha virt. eigenvalues -- 5.19864 5.20949 5.22656 5.22918 5.24626 Alpha virt. eigenvalues -- 5.26837 5.31690 5.32618 5.34820 5.40813 Alpha virt. eigenvalues -- 5.44195 5.45552 5.47005 5.47668 5.51732 Alpha virt. eigenvalues -- 5.52358 5.59550 5.61792 5.65030 5.66323 Alpha virt. eigenvalues -- 5.70415 5.75427 5.80750 5.82196 5.93738 Alpha virt. eigenvalues -- 5.93797 5.97509 6.00215 6.00497 6.16842 Alpha virt. eigenvalues -- 6.21585 6.22105 6.27576 6.30117 6.38578 Alpha virt. eigenvalues -- 6.38608 6.41982 6.43681 6.53167 6.66735 Alpha virt. eigenvalues -- 6.69457 6.75917 6.82067 6.82926 6.86349 Alpha virt. eigenvalues -- 6.91112 7.01544 7.01870 7.09078 7.12142 Alpha virt. eigenvalues -- 7.21512 7.35629 9.14482 10.20772 10.66394 Alpha virt. eigenvalues -- 11.37457 11.72583 12.08039 12.35195 12.84136 Alpha virt. eigenvalues -- 12.92836 13.57536 13.86007 14.03239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152873 0.315214 -0.100234 -0.124988 -0.034502 0.264357 2 C 0.315214 5.163484 0.600793 -0.100234 -0.001147 -0.062319 3 C -0.100234 0.600793 5.163484 0.315214 -0.062319 -0.001147 4 C -0.124988 -0.100234 0.315214 5.152873 0.264357 -0.034502 5 C -0.034502 -0.001147 -0.062319 0.264357 5.608837 0.169722 6 C 0.264357 -0.062319 -0.001147 -0.034502 0.169722 5.608837 7 C -0.018388 0.001181 0.000599 0.004857 -0.051337 0.246050 8 O 0.002296 -0.000825 -0.000825 0.002296 -0.117341 -0.117341 9 C 0.004857 0.000599 0.001181 -0.018388 0.246050 -0.051337 10 O -0.000198 -0.000089 0.000033 0.003451 -0.098797 0.004898 11 O 0.003451 0.000033 -0.000089 -0.000198 0.004898 -0.098797 12 H -0.023328 -0.005387 -0.001150 0.003464 -0.023358 0.373859 13 H 0.003464 -0.001150 -0.005387 -0.023328 0.373859 -0.023358 14 C 0.313899 -0.065362 -0.065362 0.313899 -0.067200 -0.067200 15 H -0.044039 0.008163 0.008163 -0.044039 -0.001699 -0.001699 16 H -0.033623 0.000352 0.000352 -0.033623 0.008697 0.008697 17 H 0.010115 0.001533 -0.021503 0.394855 -0.039783 0.006245 18 H 0.008391 -0.047728 0.403979 -0.037672 0.002833 -0.000312 19 H -0.037672 0.403979 -0.047728 0.008391 -0.000312 0.002833 20 H 0.394855 -0.021503 0.001533 0.010115 0.006245 -0.039783 7 8 9 10 11 12 1 C -0.018388 0.002296 0.004857 -0.000198 0.003451 -0.023328 2 C 0.001181 -0.000825 0.000599 -0.000089 0.000033 -0.005387 3 C 0.000599 -0.000825 0.001181 0.000033 -0.000089 -0.001150 4 C 0.004857 0.002296 -0.018388 0.003451 -0.000198 0.003464 5 C -0.051337 -0.117341 0.246050 -0.098797 0.004898 -0.023358 6 C 0.246050 -0.117341 -0.051337 0.004898 -0.098797 0.373859 7 C 4.421163 0.364176 -0.043752 0.001744 0.787225 -0.013618 8 O 0.364176 7.840334 0.364176 -0.093470 -0.093470 0.001861 9 C -0.043752 0.364176 4.421163 0.787225 0.001744 0.004070 10 O 0.001744 -0.093470 0.787225 7.673252 -0.000088 -0.000063 11 O 0.787225 -0.093470 0.001744 -0.000088 7.673252 -0.000798 12 H -0.013618 0.001861 0.004070 -0.000063 -0.000798 0.483316 13 H 0.004070 0.001861 -0.013618 -0.000798 -0.000063 -0.004240 14 C -0.000454 0.003151 -0.000454 -0.000941 -0.000941 0.007179 15 H 0.002934 0.000585 0.002934 -0.000310 -0.000310 -0.000096 16 H -0.000294 0.000167 -0.000294 -0.000039 -0.000039 -0.000205 17 H -0.000100 0.000641 0.000071 0.006973 0.000013 -0.000262 18 H 0.000062 0.000003 -0.000108 0.000021 0.000000 -0.000164 19 H -0.000108 0.000003 0.000062 0.000000 0.000021 0.001314 20 H 0.000071 0.000641 -0.000100 0.000013 0.006973 0.000475 13 14 15 16 17 18 1 C 0.003464 0.313899 -0.044039 -0.033623 0.010115 0.008391 2 C -0.001150 -0.065362 0.008163 0.000352 0.001533 -0.047728 3 C -0.005387 -0.065362 0.008163 0.000352 -0.021503 0.403979 4 C -0.023328 0.313899 -0.044039 -0.033623 0.394855 -0.037672 5 C 0.373859 -0.067200 -0.001699 0.008697 -0.039783 0.002833 6 C -0.023358 -0.067200 -0.001699 0.008697 0.006245 -0.000312 7 C 0.004070 -0.000454 0.002934 -0.000294 -0.000100 0.000062 8 O 0.001861 0.003151 0.000585 0.000167 0.000641 0.000003 9 C -0.013618 -0.000454 0.002934 -0.000294 0.000071 -0.000108 10 O -0.000798 -0.000941 -0.000310 -0.000039 0.006973 0.000021 11 O -0.000063 -0.000941 -0.000310 -0.000039 0.000013 0.000000 12 H -0.004240 0.007179 -0.000096 -0.000205 -0.000262 -0.000164 13 H 0.483316 0.007179 -0.000096 -0.000205 0.000475 0.001314 14 C 0.007179 5.155817 0.435411 0.403411 -0.029320 0.004875 15 H -0.000096 0.435411 0.498525 -0.024359 -0.001607 -0.000122 16 H -0.000205 0.403411 -0.024359 0.525520 -0.002652 -0.000111 17 H 0.000475 -0.029320 -0.001607 -0.002652 0.517510 -0.000859 18 H 0.001314 0.004875 -0.000122 -0.000111 -0.000859 0.518525 19 H -0.000164 0.004875 -0.000122 -0.000111 -0.000199 -0.004512 20 H -0.000262 -0.029320 -0.001607 -0.002652 -0.000044 -0.000199 19 20 1 C -0.037672 0.394855 2 C 0.403979 -0.021503 3 C -0.047728 0.001533 4 C 0.008391 0.010115 5 C -0.000312 0.006245 6 C 0.002833 -0.039783 7 C -0.000108 0.000071 8 O 0.000003 0.000641 9 C 0.000062 -0.000100 10 O 0.000000 0.000013 11 O 0.000021 0.006973 12 H 0.001314 0.000475 13 H -0.000164 -0.000262 14 C 0.004875 -0.029320 15 H -0.000122 -0.001607 16 H -0.000111 -0.002652 17 H -0.000199 -0.000044 18 H -0.004512 -0.000199 19 H 0.518525 -0.000859 20 H -0.000859 0.517510 Mulliken charges: 1 1 C -0.056800 2 C -0.189588 3 C -0.189588 4 C -0.056800 5 C -0.187701 6 C -0.187701 7 C 0.293919 8 O -0.158919 9 C 0.293919 10 O -0.282816 11 O -0.282816 12 H 0.197130 13 H 0.197130 14 C -0.323140 15 H 0.163390 16 H 0.151011 17 H 0.157899 18 H 0.151786 19 H 0.151786 20 H 0.157899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101099 2 C -0.037802 3 C -0.037802 4 C 0.101099 5 C 0.009429 6 C 0.009429 7 C 0.293919 8 O -0.158919 9 C 0.293919 10 O -0.282816 11 O -0.282816 14 C -0.008739 APT charges: 1 1 C 0.099435 2 C -0.061905 3 C -0.061905 4 C 0.099435 5 C -0.113914 6 C -0.113914 7 C 1.188456 8 O -0.914926 9 C 1.188456 10 O -0.749733 11 O -0.749733 12 H 0.019408 13 H 0.019408 14 C 0.011485 15 H 0.005248 16 H 0.007312 17 H 0.007126 18 H 0.056567 19 H 0.056567 20 H 0.007126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.106562 2 C -0.005337 3 C -0.005337 4 C 0.106562 5 C -0.094506 6 C -0.094506 7 C 1.188456 8 O -0.914926 9 C 1.188456 10 O -0.749733 11 O -0.749733 14 C 0.024044 Electronic spatial extent (au): = 1586.5174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3192 Y= 4.6972 Z= 0.0000 Tot= 4.8789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6171 YY= -75.7562 ZZ= -77.5160 XY= -1.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0127 YY= -3.1264 ZZ= -4.8863 XY= -1.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 5.7325 ZZZ= 0.0000 XYY= 8.9859 XXY= -7.6853 XXZ= 0.0000 XZZ= 2.7076 YZZ= 25.7750 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.3594 YYYY= -1151.5131 ZZZZ= -750.6134 XXXY= -4.0214 XXXZ= 0.0000 YYYX= 16.6341 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -220.0874 XXZZ= -145.3287 YYZZ= -330.1555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0117 N-N= 7.199601403337D+02 E-N=-2.777610681223D+03 KE= 5.702320473368D+02 Symmetry A' KE= 3.409571824947D+02 Symmetry A" KE= 2.292748648420D+02 Exact polarizability: 74.477 3.276 100.673 0.000 0.000 106.237 Approx polarizability: 100.156 3.883 117.063 0.000 0.000 146.146 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 --- -24.0843 -16.3025 -0.0010 0.0005 0.0007 8.9038 Low frequencies --- 77.8236 140.3132 187.4223 Diagonal vibrational polarizability: 10.9324946 11.0294109 17.9049981 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 -- 77.5611 140.3132 187.4108 Red. masses -- 4.8111 13.5839 5.7029 Frc consts -- 0.0171 0.1576 0.1180 IR Inten -- 0.1001 5.4962 3.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 -0.08 0.05 -0.05 0.00 -0.09 0.11 0.00 2 6 0.11 0.01 0.05 -0.04 0.00 0.00 0.12 0.01 0.00 3 6 -0.11 -0.01 0.05 -0.04 0.00 0.00 0.12 0.01 0.00 4 6 -0.17 -0.03 -0.08 0.05 -0.05 0.00 -0.09 0.11 0.00 5 6 -0.06 0.02 0.04 0.09 0.00 0.00 -0.20 0.02 0.00 6 6 0.06 -0.02 0.04 0.09 0.00 0.00 -0.20 0.02 0.00 7 6 -0.06 0.02 0.04 0.06 0.00 0.00 -0.01 -0.06 0.00 8 8 0.00 0.00 0.04 0.56 -0.20 0.00 0.27 -0.17 0.00 9 6 0.06 -0.02 0.04 0.06 0.00 0.00 -0.01 -0.06 0.00 10 8 0.22 -0.09 0.05 -0.43 0.20 -0.01 0.05 -0.11 -0.01 11 8 -0.22 0.09 0.05 -0.43 0.20 0.01 0.05 -0.11 0.01 12 1 0.11 -0.13 0.11 0.09 0.00 0.00 -0.17 0.02 0.05 13 1 -0.11 0.13 0.11 0.09 0.00 0.00 -0.17 0.02 -0.05 14 6 0.00 0.00 -0.24 0.06 -0.13 0.00 -0.11 0.28 0.00 15 1 0.00 0.00 -0.35 0.14 -0.17 0.00 -0.24 0.34 0.00 16 1 0.00 0.00 -0.33 -0.01 -0.19 0.00 0.01 0.39 0.00 17 1 -0.32 -0.06 -0.14 0.05 -0.08 0.00 -0.10 0.17 0.00 18 1 -0.22 -0.03 0.15 -0.11 0.04 0.00 0.26 -0.08 0.00 19 1 0.22 0.03 0.15 -0.11 0.04 0.00 0.26 -0.08 0.00 20 1 0.32 0.06 -0.14 0.05 -0.08 0.00 -0.10 0.17 0.00 4 5 6 A" A' A" Frequencies -- 209.1661 329.4849 435.4834 Red. masses -- 5.4288 4.3729 4.2634 Frc consts -- 0.1399 0.2797 0.4764 IR Inten -- 1.2127 6.0245 1.0997 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.01 0.11 0.08 0.00 0.05 -0.14 0.11 2 6 0.05 0.07 0.21 -0.10 0.22 0.00 0.18 -0.18 0.04 3 6 -0.05 -0.07 0.21 -0.10 0.22 0.00 -0.18 0.18 0.04 4 6 -0.02 -0.13 -0.01 0.11 0.08 0.00 -0.05 0.14 0.11 5 6 0.06 0.00 -0.16 0.04 -0.01 0.01 -0.03 0.07 0.01 6 6 -0.06 0.00 -0.16 0.04 -0.01 -0.01 0.03 -0.07 0.01 7 6 -0.05 -0.07 -0.06 -0.03 -0.06 0.00 0.01 -0.07 -0.08 8 8 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 -0.07 9 6 0.05 0.07 -0.06 -0.03 -0.06 0.00 -0.01 0.07 -0.08 10 8 -0.01 0.26 0.01 -0.06 -0.20 -0.06 0.05 0.07 -0.08 11 8 0.01 -0.26 0.01 -0.06 -0.20 0.06 -0.05 -0.07 -0.08 12 1 -0.07 -0.05 -0.21 0.07 -0.09 0.01 0.04 -0.02 0.03 13 1 0.07 0.05 -0.21 0.07 -0.09 -0.01 -0.04 0.02 0.03 14 6 0.00 0.00 -0.05 0.11 0.04 0.00 0.00 0.00 0.13 15 1 0.00 0.00 -0.19 0.16 0.01 0.00 0.00 0.00 0.25 16 1 0.00 0.00 0.04 0.07 0.00 0.00 0.00 0.00 -0.05 17 1 -0.03 -0.34 -0.02 0.10 0.08 0.00 -0.02 0.08 0.11 18 1 -0.09 -0.14 0.33 -0.39 0.41 0.01 -0.39 0.39 -0.03 19 1 0.09 0.14 0.33 -0.39 0.41 -0.01 0.39 -0.39 -0.03 20 1 0.03 0.34 -0.02 0.10 0.08 0.00 0.02 -0.08 0.11 7 8 9 A' A' A" Frequencies -- 437.3355 505.9376 534.6818 Red. masses -- 5.5135 2.0209 4.2674 Frc consts -- 0.6213 0.3048 0.7188 IR Inten -- 9.5971 1.1181 0.8995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.00 0.00 -0.07 0.00 0.04 -0.04 0.03 2 6 0.06 -0.08 0.00 -0.06 -0.05 0.00 -0.15 0.08 0.02 3 6 0.06 -0.08 0.00 -0.06 -0.05 0.00 0.15 -0.08 0.02 4 6 -0.08 0.01 0.00 0.00 -0.07 0.00 -0.04 0.04 0.03 5 6 0.05 0.13 0.04 0.08 -0.02 -0.01 -0.17 -0.02 0.08 6 6 0.05 0.13 -0.04 0.08 -0.02 0.01 0.17 0.02 0.08 7 6 0.08 0.09 0.00 0.07 -0.01 0.01 0.16 -0.04 -0.09 8 8 0.06 0.26 0.00 -0.01 0.05 0.00 0.00 0.00 -0.08 9 6 0.08 0.09 0.00 0.07 -0.01 -0.01 -0.16 0.04 -0.09 10 8 -0.10 -0.20 -0.15 -0.03 -0.01 -0.02 0.12 0.12 -0.01 11 8 -0.10 -0.20 0.15 -0.03 -0.01 0.02 -0.12 -0.12 -0.01 12 1 0.03 0.26 -0.04 0.05 0.05 -0.03 0.25 0.19 0.31 13 1 0.03 0.26 0.04 0.05 0.05 0.03 -0.25 -0.19 0.31 14 6 -0.05 -0.09 0.00 -0.06 0.19 0.00 0.00 0.00 0.00 15 1 0.08 -0.15 0.00 -0.50 0.41 0.00 0.00 0.00 0.07 16 1 -0.16 -0.19 0.00 0.32 0.54 0.00 0.00 0.00 -0.12 17 1 -0.09 0.02 0.00 0.02 -0.11 0.00 -0.06 0.12 0.03 18 1 0.36 -0.28 -0.01 -0.18 0.03 0.00 0.33 -0.18 0.00 19 1 0.36 -0.28 0.01 -0.18 0.03 0.00 -0.33 0.18 0.00 20 1 -0.09 0.02 0.00 0.02 -0.11 0.00 0.06 -0.12 0.03 10 11 12 A' A" A' Frequencies -- 634.8675 652.2719 674.0355 Red. masses -- 13.0050 4.2740 4.1535 Frc consts -- 3.0884 1.0714 1.1118 IR Inten -- 0.7082 17.9038 22.5556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.09 0.11 -0.04 -0.10 0.10 0.03 2 6 0.00 0.00 0.00 0.13 -0.03 -0.05 -0.02 0.10 0.00 3 6 0.00 0.00 0.00 -0.13 0.03 -0.05 -0.02 0.10 0.00 4 6 -0.01 0.00 0.01 0.09 -0.11 -0.04 -0.10 0.10 -0.03 5 6 -0.01 -0.05 0.11 -0.08 -0.12 -0.10 0.13 -0.01 -0.01 6 6 -0.01 -0.05 -0.11 0.08 0.12 -0.10 0.13 -0.01 0.01 7 6 0.06 -0.02 -0.42 0.22 0.07 0.00 0.18 -0.15 0.00 8 8 0.08 0.27 0.00 0.00 0.00 0.01 -0.15 -0.14 0.00 9 6 0.06 -0.02 0.42 -0.22 -0.07 0.00 0.18 -0.15 0.00 10 8 -0.07 -0.11 0.45 0.05 -0.02 0.11 -0.05 0.02 0.03 11 8 -0.07 -0.11 -0.45 -0.05 0.02 0.11 -0.05 0.02 -0.03 12 1 0.04 0.18 0.05 0.08 0.34 -0.03 0.07 0.19 -0.05 13 1 0.04 0.18 -0.05 -0.08 -0.34 -0.03 0.07 0.19 0.05 14 6 0.00 0.01 0.00 0.00 0.00 0.07 -0.08 0.03 0.00 15 1 -0.01 0.02 0.00 0.00 0.00 -0.04 0.09 -0.06 0.00 16 1 0.02 0.03 0.00 0.00 0.00 0.29 -0.22 -0.10 0.00 17 1 -0.06 0.07 -0.01 0.18 -0.17 -0.01 -0.11 0.09 -0.03 18 1 -0.04 0.02 0.00 -0.33 0.13 -0.01 0.48 -0.21 -0.02 19 1 -0.04 0.02 0.00 0.33 -0.13 -0.01 0.48 -0.21 0.02 20 1 -0.06 0.07 0.01 -0.18 0.17 -0.01 -0.11 0.09 0.03 13 14 15 A" A' A" Frequencies -- 700.7139 747.4865 787.7073 Red. masses -- 7.2042 1.8346 4.7826 Frc consts -- 2.0841 0.6039 1.7484 IR Inten -- 1.9172 23.7697 14.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 0.07 -0.02 0.00 0.05 -0.01 -0.13 0.01 2 6 0.11 0.06 -0.18 0.13 -0.01 0.01 -0.10 -0.16 0.12 3 6 -0.11 -0.06 -0.18 0.13 -0.01 -0.01 0.10 0.16 0.12 4 6 -0.05 -0.13 0.07 -0.02 0.00 -0.05 0.01 0.13 0.01 5 6 0.06 -0.15 0.23 -0.02 0.00 -0.01 -0.01 -0.11 -0.08 6 6 -0.06 0.15 0.23 -0.02 0.00 0.01 0.01 0.11 -0.08 7 6 -0.18 0.21 -0.09 0.08 -0.03 0.01 -0.05 0.22 -0.02 8 8 0.00 0.00 -0.15 -0.03 0.01 0.00 0.00 0.00 -0.09 9 6 0.18 -0.21 -0.09 0.08 -0.03 -0.01 0.05 -0.22 -0.02 10 8 -0.01 0.16 0.02 -0.02 0.01 -0.01 -0.02 0.04 0.11 11 8 0.01 -0.16 0.02 -0.02 0.01 0.01 0.02 -0.04 0.11 12 1 -0.03 0.08 0.26 -0.04 0.12 0.02 -0.04 0.14 -0.18 13 1 0.03 -0.08 0.26 -0.04 0.12 -0.02 0.04 -0.14 -0.18 14 6 0.00 0.00 0.05 -0.13 -0.04 0.00 0.00 0.00 -0.13 15 1 0.00 0.00 -0.23 -0.02 -0.09 0.00 0.00 0.00 0.12 16 1 0.00 0.00 0.24 -0.21 -0.11 0.00 0.00 0.00 -0.47 17 1 -0.09 0.13 0.06 0.06 0.08 -0.02 -0.13 0.00 -0.04 18 1 -0.23 -0.02 -0.13 -0.54 0.32 0.12 0.21 0.30 -0.11 19 1 0.23 0.02 -0.13 -0.54 0.32 -0.12 -0.21 -0.30 -0.11 20 1 0.09 -0.13 0.06 0.06 0.08 0.02 0.13 0.00 -0.04 16 17 18 A' A" A' Frequencies -- 817.7009 836.9166 880.2557 Red. masses -- 4.2309 4.4473 3.9009 Frc consts -- 1.6667 1.8353 1.7809 IR Inten -- 0.0547 0.7055 21.9688 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.19 -0.17 0.04 -0.02 -0.05 0.06 -0.04 2 6 0.03 0.12 0.01 -0.03 -0.11 0.06 0.02 -0.11 0.01 3 6 0.03 0.12 -0.01 0.03 0.11 0.06 0.02 -0.11 -0.01 4 6 0.02 -0.03 -0.19 0.17 -0.04 -0.02 -0.05 0.06 0.04 5 6 0.12 -0.07 -0.04 0.17 -0.02 0.18 0.18 0.14 0.11 6 6 0.12 -0.07 0.04 -0.17 0.02 0.18 0.18 0.14 -0.11 7 6 -0.14 0.06 -0.01 0.10 -0.09 -0.01 -0.14 0.03 -0.02 8 8 0.08 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.18 0.00 9 6 -0.14 0.06 0.01 -0.10 0.09 -0.01 -0.14 0.03 0.02 10 8 0.03 -0.02 0.01 0.04 0.01 -0.04 0.02 -0.03 0.04 11 8 0.03 -0.02 -0.01 -0.04 -0.01 -0.04 0.02 -0.03 -0.04 12 1 0.02 -0.16 -0.19 -0.26 0.28 0.10 0.02 0.10 -0.46 13 1 0.02 -0.16 0.19 0.26 -0.28 0.10 0.02 0.10 0.46 14 6 -0.29 -0.07 0.00 0.00 0.00 -0.23 0.01 0.01 0.00 15 1 -0.39 -0.02 0.00 0.00 0.00 -0.46 -0.04 0.03 0.00 16 1 -0.17 0.04 0.00 0.00 0.00 0.08 0.02 0.03 0.00 17 1 0.27 -0.08 -0.10 -0.08 -0.06 -0.11 -0.13 0.19 0.01 18 1 0.23 -0.17 0.17 0.01 0.23 -0.06 -0.30 0.09 0.00 19 1 0.23 -0.17 -0.17 -0.01 -0.23 -0.06 -0.30 0.09 0.00 20 1 0.27 -0.08 0.10 0.08 0.06 -0.11 -0.13 0.19 -0.01 19 20 21 A" A' A' Frequencies -- 920.0789 920.5973 932.9377 Red. masses -- 2.2338 2.2039 3.1924 Frc consts -- 1.1142 1.1005 1.6371 IR Inten -- 11.3414 2.9173 3.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.17 -0.09 -0.05 0.14 0.07 -0.12 0.04 2 6 -0.02 -0.04 -0.06 0.03 0.05 -0.01 0.02 0.06 0.00 3 6 0.02 0.04 -0.06 0.03 0.05 0.01 0.02 0.06 0.00 4 6 -0.07 -0.08 0.17 -0.09 -0.05 -0.14 0.07 -0.12 -0.04 5 6 -0.02 -0.01 -0.06 -0.01 -0.03 0.03 -0.07 0.21 -0.03 6 6 0.02 0.01 -0.06 -0.01 -0.03 -0.03 -0.07 0.21 0.03 7 6 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 8 8 0.00 0.00 0.06 0.01 0.02 0.00 -0.06 -0.12 0.00 9 6 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 10 8 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.02 -0.03 0.03 11 8 0.00 0.01 -0.02 0.00 0.01 0.01 -0.02 -0.03 -0.03 12 1 0.00 0.04 -0.08 -0.11 0.05 -0.21 -0.03 0.38 0.17 13 1 0.00 -0.04 -0.08 -0.11 0.05 0.21 -0.03 0.38 -0.17 14 6 0.00 0.00 -0.06 0.19 0.01 0.00 0.02 -0.10 0.00 15 1 0.00 0.00 -0.59 0.12 0.05 0.00 -0.31 0.07 0.00 16 1 0.00 0.00 -0.23 0.25 0.07 0.00 0.33 0.18 0.00 17 1 0.06 -0.19 0.22 -0.46 -0.11 -0.28 0.15 -0.26 -0.02 18 1 0.23 0.11 -0.29 -0.08 -0.04 0.19 0.11 -0.06 0.08 19 1 -0.23 -0.11 -0.29 -0.08 -0.04 -0.19 0.11 -0.06 -0.08 20 1 -0.06 0.19 0.22 -0.46 -0.11 0.28 0.15 -0.26 0.02 22 23 24 A" A" A' Frequencies -- 939.1654 975.8548 978.8870 Red. masses -- 2.1654 1.6445 2.8597 Frc consts -- 1.1253 0.9227 1.6145 IR Inten -- 4.3236 13.4856 1.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.08 0.04 0.00 -0.02 0.05 0.07 0.16 2 6 -0.03 -0.11 0.02 0.10 -0.05 0.00 -0.08 -0.13 0.01 3 6 0.03 0.11 0.02 -0.10 0.05 0.00 -0.08 -0.13 -0.01 4 6 0.03 -0.10 -0.08 -0.04 0.00 -0.02 0.05 0.07 -0.16 5 6 -0.11 0.03 0.03 0.05 0.03 0.00 0.00 0.03 -0.12 6 6 0.11 -0.03 0.03 -0.05 -0.03 0.00 0.00 0.03 0.12 7 6 -0.07 0.01 -0.01 0.04 0.00 0.02 -0.01 0.01 -0.02 8 8 0.00 0.00 0.05 0.00 0.00 -0.10 -0.01 -0.03 0.00 9 6 0.07 -0.01 -0.01 -0.04 0.00 0.02 -0.01 0.01 0.02 10 8 -0.01 0.01 -0.03 0.01 0.00 0.04 -0.01 -0.02 0.01 11 8 0.01 -0.01 -0.03 -0.01 0.00 0.04 -0.01 -0.02 -0.01 12 1 0.22 -0.16 0.22 -0.08 -0.06 -0.06 0.03 0.17 0.24 13 1 -0.22 0.16 0.22 0.08 0.06 -0.06 0.03 0.17 -0.24 14 6 0.00 0.00 0.05 0.00 0.00 0.04 0.06 0.12 0.00 15 1 0.00 0.00 0.07 0.00 0.00 0.05 0.45 -0.07 0.00 16 1 0.00 0.00 0.41 0.00 0.00 0.12 -0.21 -0.13 0.00 17 1 -0.09 -0.33 -0.13 -0.10 -0.04 -0.04 0.20 0.13 -0.12 18 1 0.20 0.17 -0.17 0.57 -0.34 -0.05 -0.16 -0.26 0.17 19 1 -0.20 -0.17 -0.17 -0.57 0.34 -0.05 -0.16 -0.26 -0.17 20 1 0.09 0.33 -0.13 0.10 0.04 -0.04 0.20 0.13 0.12 25 26 27 A" A" A' Frequencies -- 998.8327 1018.6512 1028.5127 Red. masses -- 3.3883 1.8088 1.5376 Frc consts -- 1.9916 1.1059 0.9583 IR Inten -- 157.9686 5.6121 0.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.12 0.03 0.00 -0.04 -0.05 -0.03 2 6 0.07 -0.02 0.00 -0.09 0.01 -0.02 0.03 0.02 -0.01 3 6 -0.07 0.02 0.00 0.09 -0.01 -0.02 0.03 0.02 0.01 4 6 -0.03 0.04 -0.02 -0.12 -0.03 0.00 -0.04 -0.05 0.03 5 6 0.02 -0.14 0.00 0.08 -0.03 -0.02 0.04 0.01 -0.07 6 6 -0.02 0.14 0.00 -0.08 0.03 -0.02 0.04 0.01 0.07 7 6 -0.01 0.02 -0.09 0.05 -0.03 0.01 -0.03 0.02 -0.01 8 8 0.00 0.00 0.30 0.00 0.00 -0.03 0.01 -0.01 0.00 9 6 0.01 -0.02 -0.09 -0.05 0.03 0.01 -0.03 0.02 0.01 10 8 0.00 0.00 -0.09 0.01 -0.01 0.01 0.00 -0.01 0.01 11 8 0.00 0.00 -0.09 -0.01 0.01 0.01 0.00 -0.01 -0.01 12 1 -0.06 0.37 0.00 -0.12 0.03 -0.10 0.02 0.10 0.05 13 1 0.06 -0.37 0.00 0.12 -0.03 -0.10 0.02 0.10 -0.05 14 6 0.00 0.00 0.02 0.00 0.00 0.08 -0.01 0.13 0.00 15 1 0.00 0.00 0.34 0.00 0.00 0.26 0.36 -0.07 0.00 16 1 0.00 0.00 -0.03 0.00 0.00 0.32 -0.36 -0.20 0.00 17 1 -0.25 0.13 -0.10 -0.47 -0.12 -0.13 -0.07 -0.48 0.01 18 1 0.27 -0.21 0.01 -0.14 0.24 -0.13 0.03 0.21 -0.19 19 1 -0.27 0.21 0.01 0.14 -0.24 -0.13 0.03 0.21 0.19 20 1 0.25 -0.13 -0.10 0.47 0.12 -0.13 -0.07 -0.48 -0.01 28 29 30 A' A" A' Frequencies -- 1043.9835 1123.4355 1123.7635 Red. masses -- 1.6063 1.4243 1.2636 Frc consts -- 1.0315 1.0591 0.9402 IR Inten -- 8.2406 60.5523 1.7014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.03 -0.01 -0.03 0.01 -0.01 -0.03 -0.07 2 6 0.03 0.00 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.05 3 6 0.03 0.00 0.01 0.00 0.01 0.01 0.01 0.04 0.05 4 6 -0.07 0.05 0.03 0.01 0.03 0.01 -0.01 -0.03 0.07 5 6 0.05 -0.01 -0.10 -0.07 -0.04 -0.04 0.01 0.00 0.01 6 6 0.05 -0.01 0.10 0.07 0.04 -0.04 0.01 0.00 -0.01 7 6 -0.03 0.03 -0.01 -0.06 -0.05 0.05 0.00 0.00 0.00 8 8 0.01 -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 9 6 -0.03 0.03 0.01 0.06 0.05 0.05 0.00 0.00 0.00 10 8 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.08 0.51 0.01 0.26 -0.08 0.05 -0.05 0.04 13 1 0.26 -0.08 -0.51 -0.01 -0.26 -0.08 0.05 -0.05 -0.04 14 6 0.03 -0.09 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 15 1 -0.26 0.06 0.00 0.00 0.00 -0.41 0.10 -0.01 0.00 16 1 0.25 0.13 0.00 0.00 0.00 0.58 -0.13 -0.07 0.00 17 1 -0.22 0.05 -0.03 -0.17 0.34 -0.04 0.05 -0.06 0.10 18 1 -0.07 0.04 0.04 0.01 -0.04 0.06 -0.15 -0.32 0.57 19 1 -0.07 0.04 -0.04 -0.01 0.04 0.06 -0.15 -0.32 -0.57 20 1 -0.22 0.05 0.03 0.17 -0.34 -0.04 0.05 -0.06 -0.10 31 32 33 A" A' A" Frequencies -- 1132.7169 1174.6837 1187.9552 Red. masses -- 2.1459 1.6977 2.0051 Frc consts -- 1.6222 1.3802 1.6672 IR Inten -- 139.9387 2.9546 0.2351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.06 -0.08 0.03 -0.10 0.01 0.09 2 6 0.02 0.00 -0.01 -0.01 0.01 0.01 0.04 0.06 -0.03 3 6 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.04 -0.06 -0.03 4 6 0.01 -0.02 -0.01 0.06 -0.08 -0.03 0.10 -0.01 0.09 5 6 0.00 -0.12 -0.02 0.00 0.03 0.11 -0.07 0.08 0.01 6 6 0.00 0.12 -0.02 0.00 0.03 -0.11 0.07 -0.08 0.01 7 6 -0.07 -0.13 0.09 0.00 0.01 0.00 -0.02 0.02 0.00 8 8 0.00 0.00 -0.10 -0.01 -0.02 0.00 0.00 0.00 -0.01 9 6 0.07 0.13 0.09 0.00 0.01 0.00 0.02 -0.02 0.00 10 8 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 11 8 0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 12 1 0.12 0.27 0.28 0.26 -0.16 0.35 -0.09 0.15 -0.24 13 1 -0.12 -0.27 0.28 0.26 -0.16 -0.35 0.09 -0.15 -0.24 14 6 0.00 0.00 0.00 -0.08 0.07 0.00 0.00 0.00 -0.12 15 1 0.00 0.00 0.46 0.14 -0.04 0.00 0.00 0.00 0.55 16 1 0.00 0.00 -0.53 -0.27 -0.11 0.00 0.00 0.00 -0.01 17 1 0.06 -0.18 0.01 -0.35 0.23 -0.16 -0.40 -0.21 -0.08 18 1 0.02 0.01 -0.05 0.05 0.00 -0.05 -0.01 -0.05 -0.07 19 1 -0.02 -0.01 -0.05 0.05 0.00 0.05 0.01 0.05 -0.07 20 1 -0.06 0.18 0.01 -0.35 0.23 0.16 0.40 0.21 -0.08 34 35 36 A' A" A" Frequencies -- 1252.0113 1253.4903 1280.1799 Red. masses -- 1.3706 1.2791 1.3922 Frc consts -- 1.2658 1.1841 1.3443 IR Inten -- 8.5450 0.0165 0.5741 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 0.05 -0.07 -0.03 -0.05 0.01 -0.01 2 6 0.00 -0.03 -0.01 -0.02 -0.01 -0.03 -0.02 -0.04 -0.03 3 6 0.00 -0.03 0.01 0.02 0.01 -0.03 0.02 0.04 -0.03 4 6 0.03 0.07 -0.02 -0.05 0.07 -0.03 0.05 -0.01 -0.01 5 6 -0.02 0.07 0.00 -0.01 0.03 0.03 -0.02 0.01 0.01 6 6 -0.02 0.07 0.00 0.01 -0.03 0.03 0.02 -0.01 0.01 7 6 0.04 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 8 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.54 -0.10 -0.11 0.38 -0.06 -0.04 0.03 -0.09 13 1 0.03 -0.54 0.10 0.11 -0.38 -0.06 0.04 -0.03 -0.09 14 6 -0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.15 15 1 -0.06 -0.01 0.00 0.00 0.00 -0.13 0.00 0.00 -0.45 16 1 0.02 0.04 0.00 0.00 0.00 0.21 0.00 0.00 -0.57 17 1 -0.13 -0.39 -0.10 0.21 -0.47 0.04 -0.32 -0.07 -0.14 18 1 -0.05 -0.03 0.03 -0.05 -0.11 0.14 -0.08 -0.14 0.24 19 1 -0.05 -0.03 -0.03 0.05 0.11 0.14 0.08 0.14 0.24 20 1 -0.13 -0.39 0.10 -0.21 0.47 0.04 0.32 0.07 -0.14 37 38 39 A' A" A' Frequencies -- 1286.1929 1288.9301 1315.5663 Red. masses -- 8.4185 1.5180 1.6873 Frc consts -- 8.2053 1.4859 1.7205 IR Inten -- 206.6308 0.1731 9.6271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.02 -0.05 -0.09 0.06 0.09 0.09 -0.02 2 6 -0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.01 -0.02 -0.03 3 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.02 0.03 4 6 -0.01 0.07 -0.02 0.05 0.09 0.06 0.09 0.09 0.02 5 6 -0.06 -0.17 0.13 0.06 -0.03 -0.06 0.00 -0.05 0.05 6 6 -0.06 -0.17 -0.13 -0.06 0.03 -0.06 0.00 -0.05 -0.05 7 6 0.15 0.38 -0.19 0.01 0.01 -0.01 -0.04 -0.03 0.03 8 8 -0.11 -0.29 0.00 0.00 0.00 0.01 0.02 0.02 0.00 9 6 0.15 0.38 0.19 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 10 8 -0.01 -0.04 -0.08 0.00 0.00 0.01 0.01 0.01 -0.01 11 8 -0.01 -0.04 0.08 0.00 0.00 0.01 0.01 0.01 0.01 12 1 0.00 0.03 0.06 0.22 -0.22 0.44 -0.03 0.48 0.08 13 1 0.00 0.03 -0.06 -0.22 0.22 0.44 -0.03 0.48 -0.08 14 6 0.00 -0.02 0.00 0.00 0.00 -0.04 -0.06 -0.04 0.00 15 1 0.01 -0.01 0.00 0.00 0.00 -0.17 -0.16 0.01 0.00 16 1 0.10 0.08 0.00 0.00 0.00 0.26 -0.01 0.01 0.00 17 1 0.17 -0.37 0.03 -0.21 -0.24 -0.04 -0.30 -0.32 -0.13 18 1 -0.01 -0.01 0.01 -0.05 -0.13 0.12 -0.03 -0.05 0.07 19 1 -0.01 -0.01 -0.01 0.05 0.13 0.12 -0.03 -0.05 -0.07 20 1 0.17 -0.37 -0.03 0.21 0.24 -0.04 -0.30 -0.32 0.13 40 41 42 A" A' A" Frequencies -- 1325.4259 1330.9162 1362.4373 Red. masses -- 1.6747 1.9079 1.8539 Frc consts -- 1.7334 1.9912 2.0276 IR Inten -- 8.0048 14.1775 5.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.09 0.03 0.06 -0.03 -0.09 -0.04 2 6 0.01 0.02 0.02 0.00 -0.01 0.01 0.06 0.13 0.06 3 6 -0.01 -0.02 0.02 0.00 -0.01 -0.01 -0.06 -0.13 0.06 4 6 -0.01 -0.04 -0.01 -0.09 0.03 -0.06 0.03 0.09 -0.04 5 6 0.05 0.13 -0.06 0.00 0.00 0.14 -0.02 -0.03 0.02 6 6 -0.05 -0.13 -0.06 0.00 0.00 -0.14 0.02 0.03 0.02 7 6 -0.02 0.04 -0.02 -0.03 -0.05 0.04 -0.01 -0.01 0.01 8 8 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 0.00 9 6 0.02 -0.04 -0.02 -0.03 -0.05 -0.04 0.01 0.01 0.01 10 8 -0.01 -0.01 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 11 8 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 12 1 0.08 0.46 0.41 0.23 0.01 0.31 -0.02 -0.05 -0.09 13 1 -0.08 -0.46 0.41 0.23 0.01 -0.31 0.02 0.05 -0.09 14 6 0.00 0.00 0.04 0.05 0.01 0.00 0.00 0.00 0.08 15 1 0.00 0.00 -0.06 0.06 0.02 0.00 0.00 0.00 -0.41 16 1 0.00 0.00 -0.16 0.09 0.04 0.00 0.00 0.00 -0.09 17 1 -0.06 0.19 -0.03 0.45 -0.29 0.11 -0.06 -0.19 -0.09 18 1 0.04 0.10 -0.15 -0.01 0.03 -0.05 0.12 0.25 -0.49 19 1 -0.04 -0.10 -0.15 -0.01 0.03 0.05 -0.12 -0.25 -0.49 20 1 0.06 -0.19 -0.03 0.45 -0.29 -0.11 0.06 0.19 -0.09 43 44 45 A' A' A" Frequencies -- 1510.0365 1660.0664 1904.6171 Red. masses -- 1.1101 5.9306 13.0904 Frc consts -- 1.4914 9.6294 27.9781 IR Inten -- 6.7835 2.3550 647.9150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 -0.06 0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.02 0.05 0.47 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.02 0.05 -0.47 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.01 0.06 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 -0.04 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 -0.04 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.28 0.49 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 -0.28 0.49 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.16 -0.35 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.16 -0.35 12 1 0.00 -0.02 0.00 -0.01 0.03 -0.02 0.01 0.04 0.05 13 1 0.00 -0.02 0.00 -0.01 0.03 0.02 -0.01 -0.04 0.05 14 6 0.09 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.63 0.36 0.00 0.10 -0.04 0.00 0.00 0.00 0.02 16 1 -0.47 -0.50 0.00 0.04 0.06 0.00 0.00 0.00 0.01 17 1 0.02 -0.01 -0.01 -0.12 -0.22 0.01 0.00 -0.03 0.01 18 1 0.00 -0.01 -0.01 -0.22 -0.39 0.05 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 -0.22 -0.39 -0.05 0.00 0.00 0.00 20 1 0.02 -0.01 0.01 -0.12 -0.22 -0.01 0.00 0.03 0.01 46 47 48 A' A' A' Frequencies -- 1973.1669 3067.2941 3140.1354 Red. masses -- 12.9179 1.0641 1.1033 Frc consts -- 29.6325 5.8987 6.4099 IR Inten -- 161.6952 14.4888 10.1365 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 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.10 0.25 0.53 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.10 0.25 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.06 -0.14 0.33 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.06 -0.14 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.06 0.05 0.00 0.00 0.00 0.04 0.01 -0.02 13 1 -0.01 0.06 -0.05 0.00 0.00 0.00 0.04 0.01 0.02 14 6 0.00 0.00 0.00 -0.06 -0.04 0.00 -0.04 0.09 0.00 15 1 0.02 -0.01 0.00 0.39 0.81 0.00 -0.19 -0.37 0.00 16 1 0.01 0.00 0.00 0.28 -0.32 0.00 0.62 -0.65 0.00 17 1 -0.01 0.03 -0.01 -0.02 0.00 0.03 -0.02 0.00 0.06 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.03 0.01 -0.02 0.00 -0.03 -0.02 0.00 -0.06 49 50 51 A" A' A" Frequencies -- 3144.3783 3150.5710 3156.8184 Red. masses -- 1.0869 1.0870 1.0884 Frc consts -- 6.3318 6.3572 6.3905 IR Inten -- 1.0730 2.5288 12.9424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.06 5 6 0.05 0.01 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.00 6 6 -0.05 -0.01 0.03 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.62 0.10 -0.30 0.60 0.10 -0.29 0.06 0.01 -0.03 13 1 -0.62 -0.10 -0.30 0.60 0.10 0.29 -0.06 -0.01 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.07 0.07 0.01 -0.20 0.23 0.02 -0.66 18 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 0.03 0.04 19 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.04 20 1 0.02 0.00 0.07 0.07 0.01 0.20 -0.23 -0.02 -0.66 52 53 54 A' A" A' Frequencies -- 3159.6742 3210.2957 3234.0267 Red. masses -- 1.0919 1.0873 1.1076 Frc consts -- 6.4227 6.6021 6.8251 IR Inten -- 0.8646 0.7347 4.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 0.04 -0.04 -0.03 -0.04 0.05 3 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.03 -0.04 -0.05 4 6 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.18 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.22 -0.02 0.63 -0.02 0.00 0.05 -0.01 -0.01 0.04 18 1 -0.02 -0.03 -0.03 0.31 0.46 0.43 0.31 0.46 0.43 19 1 -0.02 -0.03 0.03 -0.31 -0.46 0.43 0.31 0.46 -0.43 20 1 -0.22 -0.02 -0.63 0.02 0.00 0.05 -0.01 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 1126.985941714.779712444.49913 X -0.00137 0.00000 1.00000 Y 1.00000 0.00000 0.00137 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) 0.07685 0.05051 0.03543 Rotational constants (GHZ): 1.60139 1.05246 0.73829 Zero-point vibrational energy 413283.6 (Joules/Mol) 98.77714 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.59 201.88 269.64 300.94 474.05 (Kelvin) 626.56 629.23 727.93 769.29 913.43 938.47 969.79 1008.17 1075.46 1133.33 1176.49 1204.13 1266.49 1323.79 1324.53 1342.29 1351.25 1404.04 1408.40 1437.10 1465.61 1479.80 1502.06 1616.37 1616.84 1629.72 1690.11 1709.20 1801.36 1803.49 1841.89 1850.54 1854.48 1892.80 1906.99 1914.89 1960.24 2172.60 2388.46 2740.32 2838.94 4413.15 4517.95 4524.05 4532.96 4541.95 4546.06 4618.89 4653.04 Zero-point correction= 0.157411 (Hartree/Particle) Thermal correction to Energy= 0.165677 Thermal correction to Enthalpy= 0.166622 Thermal correction to Gibbs Free Energy= 0.123708 Sum of electronic and zero-point Energies= -573.265207 Sum of electronic and thermal Energies= -573.256941 Sum of electronic and thermal Enthalpies= -573.255997 Sum of electronic and thermal Free Energies= -573.298911 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.964 33.843 90.319 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 29.936 Vibrational 102.187 27.881 19.189 Vibration 1 0.599 1.964 3.952 Vibration 2 0.615 1.913 2.800 Vibration 3 0.632 1.857 2.253 Vibration 4 0.642 1.827 2.051 Vibration 5 0.712 1.617 1.263 Vibration 6 0.796 1.393 0.841 Vibration 7 0.798 1.389 0.835 Vibration 8 0.861 1.237 0.643 Vibration 9 0.890 1.173 0.577 Q Log10(Q) Ln(Q) Total Bot 0.125394D-56 -56.901722 -131.021056 Total V=0 0.317937D+16 15.502341 35.695459 Vib (Bot) 0.195148D-70 -70.709635 -162.814952 Vib (Bot) 1 0.265623D+01 0.424266 0.976909 Vib (Bot) 2 0.144903D+01 0.161079 0.370897 Vib (Bot) 3 0.106892D+01 0.028946 0.066651 Vib (Bot) 4 0.949879D+00 -0.022332 -0.051420 Vib (Bot) 5 0.567266D+00 -0.246214 -0.566928 Vib (Bot) 6 0.398387D+00 -0.399695 -0.920331 Vib (Bot) 7 0.396120D+00 -0.402174 -0.926039 Vib (Bot) 8 0.323133D+00 -0.490619 -1.129692 Vib (Bot) 9 0.297804D+00 -0.526069 -1.211318 Vib (V=0) 0.494797D+02 1.694427 3.901563 Vib (V=0) 1 0.320288D+01 0.505541 1.164051 Vib (V=0) 2 0.203287D+01 0.308110 0.709450 Vib (V=0) 3 0.168008D+01 0.225331 0.518843 Vib (V=0) 4 0.157344D+01 0.196850 0.453263 Vib (V=0) 5 0.125617D+01 0.099048 0.228066 Vib (V=0) 6 0.113931D+01 0.056640 0.130419 Vib (V=0) 7 0.113790D+01 0.056102 0.129181 Vib (V=0) 8 0.109533D+01 0.039544 0.091053 Vib (V=0) 9 0.108197D+01 0.034215 0.078782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.778045D+06 5.891005 13.564540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001365 -0.000017000 -0.000014894 2 6 -0.000004474 0.000001454 -0.000014774 3 6 0.000012171 0.000001454 -0.000009496 4 6 0.000009699 -0.000017000 -0.000011385 5 6 0.000006366 0.000005660 0.000082184 6 6 -0.000052565 0.000005660 0.000063495 7 6 0.000054406 -0.000022764 -0.000065081 8 8 -0.000021079 0.000021479 0.000066469 9 6 -0.000006956 -0.000022764 -0.000084541 10 8 0.000002978 0.000017536 -0.000001458 11 8 -0.000001594 0.000017536 -0.000002908 12 1 0.000007120 -0.000002748 0.000000776 13 1 -0.000006266 -0.000002748 -0.000003469 14 6 -0.000005910 -0.000020790 0.000018637 15 1 -0.000003574 0.000008345 0.000011270 16 1 0.000002947 0.000020347 -0.000009294 17 1 0.000012243 0.000010928 -0.000006364 18 1 -0.000001315 -0.000007756 -0.000004219 19 1 0.000003506 -0.000007756 -0.000002690 20 1 -0.000006338 0.000010928 -0.000012256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084541 RMS 0.000025488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049715 RMS 0.000010281 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 --- 0.00373 0.00600 0.01056 0.01249 0.01582 Eigenvalues --- 0.01589 0.02181 0.02348 0.02861 0.03467 Eigenvalues --- 0.03583 0.03737 0.03995 0.04186 0.04271 Eigenvalues --- 0.04333 0.04386 0.04926 0.05418 0.05910 Eigenvalues --- 0.06147 0.08284 0.08762 0.08954 0.09633 Eigenvalues --- 0.09943 0.11554 0.12482 0.15258 0.17226 Eigenvalues --- 0.17409 0.18959 0.20752 0.20768 0.22898 Eigenvalues --- 0.23230 0.23701 0.24790 0.25203 0.30264 Eigenvalues --- 0.32011 0.32490 0.33681 0.34696 0.34978 Eigenvalues --- 0.34996 0.35154 0.35214 0.35285 0.36492 Eigenvalues --- 0.36573 0.52909 0.97532 0.98991 Angle between quadratic step and forces= 45.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007118 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86638 -0.00001 0.00000 -0.00001 -0.00001 2.86637 R2 2.95645 -0.00001 0.00000 -0.00006 -0.00006 2.95639 R3 2.91038 0.00000 0.00000 -0.00001 -0.00001 2.91037 R4 2.05039 0.00001 0.00000 0.00002 0.00002 2.05041 R5 2.51402 0.00002 0.00000 0.00002 0.00002 2.51404 R6 2.04063 0.00000 0.00000 -0.00001 -0.00001 2.04062 R7 2.86638 -0.00001 0.00000 -0.00001 -0.00001 2.86637 R8 2.04063 0.00000 0.00000 -0.00001 -0.00001 2.04062 R9 2.95645 -0.00001 0.00000 -0.00006 -0.00006 2.95639 R10 2.91038 0.00000 0.00000 -0.00001 -0.00001 2.91037 R11 2.05039 0.00001 0.00000 0.00002 0.00002 2.05041 R12 2.89746 0.00002 0.00000 0.00012 0.00012 2.89759 R13 2.85461 0.00005 0.00000 0.00022 0.00022 2.85483 R14 2.05341 -0.00001 0.00000 -0.00003 -0.00003 2.05338 R15 2.85461 0.00005 0.00000 0.00022 0.00022 2.85483 R16 2.05341 -0.00001 0.00000 -0.00003 -0.00003 2.05338 R17 2.60683 -0.00004 0.00000 -0.00017 -0.00017 2.60666 R18 2.23988 0.00000 0.00000 0.00001 0.00001 2.23989 R19 2.60683 -0.00004 0.00000 -0.00017 -0.00017 2.60666 R20 2.23988 0.00000 0.00000 0.00001 0.00001 2.23989 R21 2.06293 -0.00002 0.00000 -0.00004 -0.00004 2.06289 R22 2.05380 -0.00002 0.00000 -0.00006 -0.00006 2.05373 A1 1.83075 -0.00001 0.00000 -0.00008 -0.00008 1.83067 A2 1.74856 -0.00001 0.00000 -0.00006 -0.00006 1.74850 A3 2.04928 0.00001 0.00000 0.00009 0.00009 2.04937 A4 1.75330 0.00000 0.00000 0.00005 0.00005 1.75335 A5 1.98002 0.00000 0.00000 -0.00010 -0.00010 1.97992 A6 2.06097 0.00001 0.00000 0.00008 0.00008 2.06105 A7 1.87882 0.00000 0.00000 0.00002 0.00002 1.87884 A8 2.17534 0.00000 0.00000 0.00002 0.00002 2.17536 A9 2.22422 0.00000 0.00000 -0.00003 -0.00003 2.22419 A10 1.87882 0.00000 0.00000 0.00002 0.00002 1.87884 A11 2.22422 0.00000 0.00000 -0.00003 -0.00003 2.22419 A12 2.17534 0.00000 0.00000 0.00002 0.00002 2.17536 A13 1.83075 -0.00001 0.00000 -0.00008 -0.00008 1.83067 A14 1.74856 -0.00001 0.00000 -0.00006 -0.00006 1.74850 A15 2.04928 0.00001 0.00000 0.00009 0.00009 2.04937 A16 1.75330 0.00000 0.00000 0.00005 0.00005 1.75335 A17 1.98002 0.00000 0.00000 -0.00010 -0.00010 1.97992 A18 2.06097 0.00001 0.00000 0.00008 0.00008 2.06105 A19 1.80194 0.00000 0.00000 0.00000 0.00000 1.80195 A20 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A21 1.95686 0.00000 0.00000 0.00010 0.00010 1.95697 A22 1.82045 -0.00001 0.00000 -0.00006 -0.00006 1.82039 A23 2.02374 0.00000 0.00000 -0.00002 -0.00002 2.02371 A24 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90563 A25 1.80194 0.00000 0.00000 0.00000 0.00000 1.80195 A26 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A27 1.95686 0.00000 0.00000 0.00010 0.00010 1.95697 A28 1.82045 -0.00001 0.00000 -0.00006 -0.00006 1.82039 A29 2.02374 0.00000 0.00000 -0.00002 -0.00002 2.02371 A30 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90563 A31 1.91942 0.00000 0.00000 0.00001 0.00001 1.91943 A32 2.24364 0.00001 0.00000 -0.00001 -0.00001 2.24363 A33 2.11988 0.00000 0.00000 0.00001 0.00001 2.11989 A34 1.94501 0.00003 0.00000 0.00011 0.00011 1.94512 A35 1.91942 0.00000 0.00000 0.00001 0.00001 1.91943 A36 2.24364 0.00001 0.00000 -0.00001 -0.00001 2.24363 A37 2.11988 0.00000 0.00000 0.00001 0.00001 2.11989 A38 1.63812 0.00001 0.00000 0.00006 0.00006 1.63818 A39 1.99160 -0.00001 0.00000 -0.00004 -0.00004 1.99156 A40 1.95864 0.00000 0.00000 -0.00001 -0.00001 1.95863 A41 1.99160 -0.00001 0.00000 -0.00004 -0.00004 1.99156 A42 1.95864 0.00000 0.00000 -0.00001 -0.00001 1.95863 A43 1.91346 0.00000 0.00000 0.00004 0.00004 1.91350 D1 -1.23090 0.00000 0.00000 -0.00002 -0.00002 -1.23092 D2 1.81217 0.00000 0.00000 -0.00004 -0.00004 1.81213 D3 0.58081 0.00000 0.00000 -0.00001 -0.00001 0.58081 D4 -2.65930 0.00000 0.00000 -0.00002 -0.00002 -2.65932 D5 2.83576 0.00000 0.00000 0.00011 0.00011 2.83587 D6 -0.40436 0.00000 0.00000 0.00010 0.00010 -0.40426 D7 1.17571 0.00000 0.00000 0.00001 0.00001 1.17571 D8 3.12233 -0.00001 0.00000 -0.00006 -0.00006 3.12227 D9 -1.01499 0.00000 0.00000 -0.00002 -0.00002 -1.01501 D10 -0.63246 0.00001 0.00000 0.00007 0.00007 -0.63239 D11 1.31417 0.00000 0.00000 0.00000 0.00000 1.31417 D12 -2.82315 0.00001 0.00000 0.00004 0.00004 -2.82312 D13 -2.84909 0.00000 0.00000 -0.00001 -0.00001 -2.84909 D14 -0.90246 -0.00001 0.00000 -0.00008 -0.00008 -0.90254 D15 1.24341 0.00000 0.00000 -0.00004 -0.00004 1.24337 D16 -0.87208 0.00000 0.00000 -0.00002 -0.00002 -0.87210 D17 -2.94208 0.00001 0.00000 0.00001 0.00001 -2.94207 D18 1.15099 0.00001 0.00000 0.00000 0.00000 1.15098 D19 1.00207 -0.00001 0.00000 -0.00010 -0.00010 1.00197 D20 -1.06793 -0.00001 0.00000 -0.00008 -0.00008 -1.06801 D21 3.02513 0.00000 0.00000 -0.00009 -0.00009 3.02505 D22 -3.11942 -0.00001 0.00000 -0.00015 -0.00015 -3.11957 D23 1.09376 0.00000 0.00000 -0.00012 -0.00012 1.09363 D24 -1.09636 0.00000 0.00000 -0.00013 -0.00013 -1.09649 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03949 0.00000 0.00000 -0.00001 -0.00001 3.03948 D27 -3.03949 0.00000 0.00000 0.00001 0.00001 -3.03948 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.23090 0.00000 0.00000 0.00002 0.00002 1.23092 D30 -0.58081 0.00000 0.00000 0.00001 0.00001 -0.58081 D31 -2.83576 0.00000 0.00000 -0.00011 -0.00011 -2.83587 D32 -1.81217 0.00000 0.00000 0.00004 0.00004 -1.81213 D33 2.65930 0.00000 0.00000 0.00002 0.00002 2.65932 D34 0.40436 0.00000 0.00000 -0.00010 -0.00010 0.40426 D35 -1.17571 0.00000 0.00000 -0.00001 -0.00001 -1.17571 D36 -3.12233 0.00001 0.00000 0.00006 0.00006 -3.12227 D37 1.01499 0.00000 0.00000 0.00002 0.00002 1.01501 D38 0.63246 -0.00001 0.00000 -0.00007 -0.00007 0.63239 D39 -1.31417 0.00000 0.00000 0.00000 0.00000 -1.31417 D40 2.82315 -0.00001 0.00000 -0.00004 -0.00004 2.82312 D41 2.84909 0.00000 0.00000 0.00001 0.00001 2.84909 D42 0.90246 0.00001 0.00000 0.00008 0.00008 0.90254 D43 -1.24341 0.00000 0.00000 0.00004 0.00004 -1.24337 D44 0.87208 0.00000 0.00000 0.00002 0.00002 0.87210 D45 2.94208 -0.00001 0.00000 -0.00001 -0.00001 2.94207 D46 -1.15099 -0.00001 0.00000 0.00000 0.00000 -1.15098 D47 -1.00207 0.00001 0.00000 0.00010 0.00010 -1.00197 D48 1.06793 0.00001 0.00000 0.00008 0.00008 1.06801 D49 -3.02513 0.00000 0.00000 0.00009 0.00009 -3.02505 D50 3.11942 0.00001 0.00000 0.00015 0.00015 3.11957 D51 -1.09376 0.00000 0.00000 0.00012 0.00012 -1.09363 D52 1.09636 0.00000 0.00000 0.00013 0.00013 1.09649 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.04041 0.00000 0.00000 0.00003 0.00003 -2.04038 D55 2.14690 0.00000 0.00000 0.00012 0.00012 2.14702 D56 2.04041 0.00000 0.00000 -0.00003 -0.00003 2.04038 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.09587 0.00000 0.00000 0.00009 0.00009 -2.09578 D59 -2.14690 0.00000 0.00000 -0.00012 -0.00012 -2.14702 D60 2.09587 0.00000 0.00000 -0.00009 -0.00009 2.09578 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93155 0.00000 0.00000 0.00012 0.00012 1.93168 D63 -1.18641 -0.00001 0.00000 -0.00013 -0.00013 -1.18655 D64 -0.00338 0.00000 0.00000 0.00015 0.00015 -0.00322 D65 -3.12134 -0.00001 0.00000 -0.00010 -0.00010 -3.12144 D66 -2.17690 0.00001 0.00000 0.00023 0.00023 -2.17667 D67 0.98832 0.00000 0.00000 -0.00002 -0.00002 0.98829 D68 -1.93155 0.00000 0.00000 -0.00012 -0.00012 -1.93168 D69 1.18641 0.00001 0.00000 0.00013 0.00013 1.18655 D70 0.00338 0.00000 0.00000 -0.00015 -0.00015 0.00322 D71 3.12134 0.00001 0.00000 0.00010 0.00010 3.12144 D72 2.17690 -0.00001 0.00000 -0.00023 -0.00023 2.17667 D73 -0.98832 0.00000 0.00000 0.00002 0.00002 -0.98829 D74 -0.00581 0.00001 0.00000 0.00026 0.00026 -0.00554 D75 -3.12574 0.00000 0.00000 0.00003 0.00003 -3.12571 D76 0.00581 -0.00001 0.00000 -0.00026 -0.00026 0.00554 D77 3.12574 0.00000 0.00000 -0.00003 -0.00003 3.12571 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-4.302009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5645 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5401 -DE/DX = 0.0 ! ! R4 R(1,20) 1.085 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3304 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0799 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5168 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5645 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5401 -DE/DX = 0.0 ! ! R11 R(4,17) 1.085 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5333 -DE/DX = 0.0 ! ! R13 R(5,9) 1.5106 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0866 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5106 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3795 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1853 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3795 -DE/DX = 0.0 ! ! R20 R(9,10) 1.1853 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0917 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 104.8944 -DE/DX = 0.0 ! ! A2 A(2,1,14) 100.1848 -DE/DX = 0.0 ! ! A3 A(2,1,20) 117.4153 -DE/DX = 0.0 ! ! A4 A(6,1,14) 100.4568 -DE/DX = 0.0 ! ! A5 A(6,1,20) 113.447 -DE/DX = 0.0 ! ! A6 A(14,1,20) 118.0847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6487 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6379 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.4385 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6487 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.4385 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.6379 -DE/DX = 0.0 ! ! A13 A(3,4,5) 104.8944 -DE/DX = 0.0 ! ! A14 A(3,4,14) 100.1848 -DE/DX = 0.0 ! ! A15 A(3,4,17) 117.4153 -DE/DX = 0.0 ! ! A16 A(5,4,14) 100.4568 -DE/DX = 0.0 ! ! A17 A(5,4,17) 113.447 -DE/DX = 0.0 ! ! A18 A(14,4,17) 118.0847 -DE/DX = 0.0 ! ! A19 A(4,5,6) 103.2438 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.731 -DE/DX = 0.0 ! ! A21 A(4,5,13) 112.1201 -DE/DX = 0.0 ! ! A22 A(6,5,9) 104.3043 -DE/DX = 0.0 ! ! A23 A(6,5,13) 115.9516 -DE/DX = 0.0 ! ! A24 A(9,5,13) 109.1859 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.2438 -DE/DX = 0.0 ! ! A26 A(1,6,7) 111.731 -DE/DX = 0.0 ! ! A27 A(1,6,12) 112.1201 -DE/DX = 0.0 ! ! A28 A(5,6,7) 104.3043 -DE/DX = 0.0 ! ! A29 A(5,6,12) 115.9516 -DE/DX = 0.0 ! ! A30 A(7,6,12) 109.1859 -DE/DX = 0.0 ! ! A31 A(6,7,8) 109.9748 -DE/DX = 0.0 ! ! A32 A(6,7,11) 128.5512 -DE/DX = 0.0 ! ! A33 A(8,7,11) 121.4602 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.4408 -DE/DX = 0.0 ! ! A35 A(5,9,8) 109.9748 -DE/DX = 0.0 ! ! A36 A(5,9,10) 128.5512 -DE/DX = 0.0 ! ! A37 A(8,9,10) 121.4602 -DE/DX = 0.0 ! ! A38 A(1,14,4) 93.8573 -DE/DX = 0.0 ! ! A39 A(1,14,15) 114.1104 -DE/DX = 0.0 ! ! A40 A(1,14,16) 112.2215 -DE/DX = 0.0 ! ! A41 A(4,14,15) 114.1104 -DE/DX = 0.0 ! ! A42 A(4,14,16) 112.2215 -DE/DX = 0.0 ! ! A43 A(15,14,16) 109.6334 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -70.5253 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 103.8298 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 33.2782 -DE/DX = 0.0 ! ! D4 D(14,1,2,19) -152.3667 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 162.477 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -23.1679 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 67.363 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 178.8966 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) -58.1544 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) -36.2374 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 75.2962 -DE/DX = 0.0 ! ! D12 D(14,1,6,12) -161.7549 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -163.2406 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -51.707 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) 71.242 -DE/DX = 0.0 ! ! D16 D(2,1,14,4) -49.9662 -DE/DX = 0.0 ! ! D17 D(2,1,14,15) -168.5688 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 65.9466 -DE/DX = 0.0 ! ! D19 D(6,1,14,4) 57.4145 -DE/DX = 0.0 ! ! D20 D(6,1,14,15) -61.1881 -DE/DX = 0.0 ! ! D21 D(6,1,14,16) 173.3274 -DE/DX = 0.0 ! ! D22 D(20,1,14,4) -178.7298 -DE/DX = 0.0 ! ! D23 D(20,1,14,15) 62.6676 -DE/DX = 0.0 ! ! D24 D(20,1,14,16) -62.817 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 174.15 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -174.15 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 70.5253 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -33.2782 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -162.477 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -103.8298 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) 152.3667 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 23.1679 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -67.363 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -178.8966 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 58.1544 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 36.2374 -DE/DX = 0.0 ! ! D39 D(14,4,5,9) -75.2962 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) 161.7549 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 163.2406 -DE/DX = 0.0 ! ! D42 D(17,4,5,9) 51.707 -DE/DX = 0.0 ! ! D43 D(17,4,5,13) -71.242 -DE/DX = 0.0 ! ! D44 D(3,4,14,1) 49.9662 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) 168.5688 -DE/DX = 0.0 ! ! D46 D(3,4,14,16) -65.9466 -DE/DX = 0.0 ! ! D47 D(5,4,14,1) -57.4145 -DE/DX = 0.0 ! ! D48 D(5,4,14,15) 61.1881 -DE/DX = 0.0 ! ! D49 D(5,4,14,16) -173.3274 -DE/DX = 0.0 ! ! D50 D(17,4,14,1) 178.7298 -DE/DX = 0.0 ! ! D51 D(17,4,14,15) -62.6676 -DE/DX = 0.0 ! ! D52 D(17,4,14,16) 62.817 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -116.9071 -DE/DX = 0.0 ! ! D55 D(4,5,6,12) 123.0084 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 116.9071 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D58 D(9,5,6,12) -120.0845 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) -123.0084 -DE/DX = 0.0 ! ! D60 D(13,5,6,7) 120.0845 -DE/DX = 0.0 ! ! D61 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(4,5,9,8) 110.6699 -DE/DX = 0.0 ! ! D63 D(4,5,9,10) -67.9764 -DE/DX = 0.0 ! ! D64 D(6,5,9,8) -0.1934 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) -178.8398 -DE/DX = 0.0 ! ! D66 D(13,5,9,8) -124.7273 -DE/DX = 0.0 ! ! D67 D(13,5,9,10) 56.6264 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -110.6699 -DE/DX = 0.0 ! ! D69 D(1,6,7,11) 67.9764 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) 0.1934 -DE/DX = 0.0 ! ! D71 D(5,6,7,11) 178.8398 -DE/DX = 0.0 ! ! D72 D(12,6,7,8) 124.7273 -DE/DX = 0.0 ! ! D73 D(12,6,7,11) -56.6264 -DE/DX = 0.0 ! ! D74 D(6,7,8,9) -0.3328 -DE/DX = 0.0 ! ! D75 D(11,7,8,9) -179.0918 -DE/DX = 0.0 ! ! D76 D(7,8,9,5) 0.3328 -DE/DX = 0.0 ! ! D77 D(7,8,9,10) 179.0918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RM062X\CC-pVTZ\C9H8O3\ZDANOVSKAIA\27-May-20 16\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ F req\\8. 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 7 hours 4 minutes 43.6 seconds. File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 12:58:29 2016.