Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123842/Gau-1475639.inp" -scrdir="/scratch/webmo-1704971/123842/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1475640. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solven t=chloroform) Geom=Connectivity freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ---------------------------------------- C15H12O2 C1 enol-enol TS (chloroform) Cs ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 O 1 B12 2 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 O 15 B15 14 A14 1 D13 0 C 15 B16 14 A15 1 D14 0 C 17 B17 15 A16 14 D15 0 C 18 B18 17 A17 15 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 15 A20 14 D19 0 H 22 B22 17 A21 15 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 21 A23 22 D22 0 H 19 B25 20 A24 21 D23 0 H 18 B26 17 A25 15 D24 0 H 14 B27 1 A26 2 D25 0 H 16 B28 15 A27 14 D26 0 Variables: B1 1.48142 B2 1.40347 B3 1.38832 B4 1.39369 B5 1.39549 B6 1.40219 B7 1.08412 B8 1.0843 B9 1.08359 B10 1.08551 B11 1.08249 B12 1.29375 B13 1.40468 B14 1.40468 B15 1.29375 B16 1.48142 B17 1.40219 B18 1.38847 B19 1.39549 B20 1.39369 B21 1.40347 B22 1.08249 B23 1.08551 B24 1.08359 B25 1.0843 B26 1.08412 B27 1.07732 B28 1.20016 A1 118.84573 A2 120.62212 A3 120.01151 A4 119.88095 A5 118.86938 A6 120.71298 A7 119.61584 A8 120.05647 A9 120.17482 A10 120.37504 A11 117.21031 A12 123.44214 A13 118.66614 A14 119.3474 A15 123.44214 A16 122.28485 A17 120.43563 A18 120.17947 A19 119.88095 A20 118.84573 A21 119.00103 A22 119.81366 A23 120.05647 A24 120.20467 A25 120.71298 A26 120.65949 A27 102.23798 D1 -179.80795 D2 -0.26451 D3 0.01038 D4 0.27111 D5 179.45509 D6 179.82333 D7 -179.79374 D8 179.99524 D9 -179.77003 D10 -5.93703 D11 174.20377 D12 179.70198 D13 0.15437 D14 -179.70198 D15 5.87812 D16 179.94365 D17 0.2257 D18 -0.23415 D19 -174.20377 D20 0.29571 D21 -179.75058 D22 179.79374 D23 179.81516 D24 0.46299 D25 -1.69198 D26 -0.05715 Add virtual bond connecting atoms H29 and O13 Dist= 2.27D+00. Add virtual bond connecting atoms H29 and O16 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4814 estimate D2E/DX2 ! ! R2 R(1,13) 1.2937 estimate D2E/DX2 ! ! R3 R(1,14) 1.4047 estimate D2E/DX2 ! ! R4 R(2,3) 1.4035 estimate D2E/DX2 ! ! R5 R(2,7) 1.4022 estimate D2E/DX2 ! ! R6 R(3,4) 1.3883 estimate D2E/DX2 ! ! R7 R(3,12) 1.0825 estimate D2E/DX2 ! ! R8 R(4,5) 1.3937 estimate D2E/DX2 ! ! R9 R(4,11) 1.0855 estimate D2E/DX2 ! ! R10 R(5,6) 1.3955 estimate D2E/DX2 ! ! R11 R(5,10) 1.0836 estimate D2E/DX2 ! ! R12 R(6,7) 1.3885 estimate D2E/DX2 ! ! R13 R(6,9) 1.0843 estimate D2E/DX2 ! ! R14 R(7,8) 1.0841 estimate D2E/DX2 ! ! R15 R(13,29) 1.2002 estimate D2E/DX2 ! ! R16 R(14,15) 1.4047 estimate D2E/DX2 ! ! R17 R(14,28) 1.0773 estimate D2E/DX2 ! ! R18 R(15,16) 1.2937 estimate D2E/DX2 ! ! R19 R(15,17) 1.4814 estimate D2E/DX2 ! ! R20 R(16,29) 1.2002 estimate D2E/DX2 ! ! R21 R(17,18) 1.4022 estimate D2E/DX2 ! ! R22 R(17,22) 1.4035 estimate D2E/DX2 ! ! R23 R(18,19) 1.3885 estimate D2E/DX2 ! ! R24 R(18,27) 1.0841 estimate D2E/DX2 ! ! R25 R(19,20) 1.3955 estimate D2E/DX2 ! ! R26 R(19,26) 1.0843 estimate D2E/DX2 ! ! R27 R(20,21) 1.3937 estimate D2E/DX2 ! ! R28 R(20,25) 1.0836 estimate D2E/DX2 ! ! R29 R(21,22) 1.3883 estimate D2E/DX2 ! ! R30 R(21,24) 1.0855 estimate D2E/DX2 ! ! R31 R(22,23) 1.0825 estimate D2E/DX2 ! ! A1 A(2,1,13) 117.2103 estimate D2E/DX2 ! ! A2 A(2,1,14) 123.4421 estimate D2E/DX2 ! ! A3 A(13,1,14) 119.3474 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8457 estimate D2E/DX2 ! ! A5 A(1,2,7) 122.2848 estimate D2E/DX2 ! ! A6 A(3,2,7) 118.8694 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6221 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.001 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.375 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0115 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8137 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1748 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.8809 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0565 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0623 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.1795 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.2047 estimate D2E/DX2 ! ! A18 A(7,6,9) 119.6158 estimate D2E/DX2 ! ! A19 A(2,7,6) 120.4356 estimate D2E/DX2 ! ! A20 A(2,7,8) 120.713 estimate D2E/DX2 ! ! A21 A(6,7,8) 118.8494 estimate D2E/DX2 ! ! A22 A(1,13,29) 102.238 estimate D2E/DX2 ! ! A23 A(1,14,15) 118.6661 estimate D2E/DX2 ! ! A24 A(1,14,28) 120.6595 estimate D2E/DX2 ! ! A25 A(15,14,28) 120.6595 estimate D2E/DX2 ! ! A26 A(14,15,16) 119.3474 estimate D2E/DX2 ! ! A27 A(14,15,17) 123.4421 estimate D2E/DX2 ! ! A28 A(16,15,17) 117.2103 estimate D2E/DX2 ! ! A29 A(15,16,29) 102.238 estimate D2E/DX2 ! ! A30 A(15,17,18) 122.2848 estimate D2E/DX2 ! ! A31 A(15,17,22) 118.8457 estimate D2E/DX2 ! ! A32 A(18,17,22) 118.8694 estimate D2E/DX2 ! ! A33 A(17,18,19) 120.4356 estimate D2E/DX2 ! ! A34 A(17,18,27) 120.713 estimate D2E/DX2 ! ! A35 A(19,18,27) 118.8494 estimate D2E/DX2 ! ! A36 A(18,19,20) 120.1795 estimate D2E/DX2 ! ! A37 A(18,19,26) 119.6158 estimate D2E/DX2 ! ! A38 A(20,19,26) 120.2047 estimate D2E/DX2 ! ! A39 A(19,20,21) 119.8809 estimate D2E/DX2 ! ! A40 A(19,20,25) 120.0623 estimate D2E/DX2 ! ! A41 A(21,20,25) 120.0565 estimate D2E/DX2 ! ! A42 A(20,21,22) 120.0115 estimate D2E/DX2 ! ! A43 A(20,21,24) 120.1748 estimate D2E/DX2 ! ! A44 A(22,21,24) 119.8137 estimate D2E/DX2 ! ! A45 A(17,22,21) 120.6221 estimate D2E/DX2 ! ! A46 A(17,22,23) 119.001 estimate D2E/DX2 ! ! A47 A(21,22,23) 120.375 estimate D2E/DX2 ! ! A48 A(13,29,16) 158.1629 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -5.937 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 173.9811 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 174.2038 estimate D2E/DX2 ! ! D4 D(14,1,2,7) -5.8781 estimate D2E/DX2 ! ! D5 D(2,1,13,29) -179.8081 estimate D2E/DX2 ! ! D6 D(14,1,13,29) 0.0571 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 179.702 estimate D2E/DX2 ! ! D8 D(2,1,14,28) -1.692 estimate D2E/DX2 ! ! D9 D(13,1,14,15) -0.1544 estimate D2E/DX2 ! ! D10 D(13,1,14,28) 178.4517 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -179.808 estimate D2E/DX2 ! ! D12 D(1,2,3,12) -0.2957 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 0.2711 estimate D2E/DX2 ! ! D14 D(7,2,3,12) 179.7833 estimate D2E/DX2 ! ! D15 D(1,2,7,6) -179.9437 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -0.463 estimate D2E/DX2 ! ! D17 D(3,2,7,6) -0.0256 estimate D2E/DX2 ! ! D18 D(3,2,7,8) 179.4551 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -0.2645 estimate D2E/DX2 ! ! D20 D(2,3,4,11) 179.7506 estimate D2E/DX2 ! ! D21 D(12,3,4,5) -179.77 estimate D2E/DX2 ! ! D22 D(12,3,4,11) 0.2451 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0104 estimate D2E/DX2 ! ! D24 D(3,4,5,10) -179.7937 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9952 estimate D2E/DX2 ! ! D26 D(11,4,5,10) 0.1911 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.2342 estimate D2E/DX2 ! ! D28 D(4,5,6,9) -179.8152 estimate D2E/DX2 ! ! D29 D(10,5,6,7) -179.9617 estimate D2E/DX2 ! ! D30 D(10,5,6,9) -0.011 estimate D2E/DX2 ! ! D31 D(5,6,7,2) -0.2257 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.7159 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.8233 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.3331 estimate D2E/DX2 ! ! D35 D(1,13,29,16) 0.114 estimate D2E/DX2 ! ! D36 D(1,14,15,16) 0.1544 estimate D2E/DX2 ! ! D37 D(1,14,15,17) -179.702 estimate D2E/DX2 ! ! D38 D(28,14,15,16) -178.4517 estimate D2E/DX2 ! ! D39 D(28,14,15,17) 1.692 estimate D2E/DX2 ! ! D40 D(14,15,16,29) -0.0571 estimate D2E/DX2 ! ! D41 D(17,15,16,29) 179.8081 estimate D2E/DX2 ! ! D42 D(14,15,17,18) 5.8781 estimate D2E/DX2 ! ! D43 D(14,15,17,22) -174.2038 estimate D2E/DX2 ! ! D44 D(16,15,17,18) -173.9811 estimate D2E/DX2 ! ! D45 D(16,15,17,22) 5.937 estimate D2E/DX2 ! ! D46 D(15,16,29,13) -0.114 estimate D2E/DX2 ! ! D47 D(15,17,18,19) 179.9437 estimate D2E/DX2 ! ! D48 D(15,17,18,27) 0.463 estimate D2E/DX2 ! ! D49 D(22,17,18,19) 0.0256 estimate D2E/DX2 ! ! D50 D(22,17,18,27) -179.4551 estimate D2E/DX2 ! ! D51 D(15,17,22,21) 179.808 estimate D2E/DX2 ! ! D52 D(15,17,22,23) 0.2957 estimate D2E/DX2 ! ! D53 D(18,17,22,21) -0.2711 estimate D2E/DX2 ! ! D54 D(18,17,22,23) -179.7833 estimate D2E/DX2 ! ! D55 D(17,18,19,20) 0.2257 estimate D2E/DX2 ! ! D56 D(17,18,19,26) -179.8233 estimate D2E/DX2 ! ! D57 D(27,18,19,20) 179.7159 estimate D2E/DX2 ! ! D58 D(27,18,19,26) -0.3331 estimate D2E/DX2 ! ! D59 D(18,19,20,21) -0.2342 estimate D2E/DX2 ! ! D60 D(18,19,20,25) 179.9617 estimate D2E/DX2 ! ! D61 D(26,19,20,21) 179.8152 estimate D2E/DX2 ! ! D62 D(26,19,20,25) 0.011 estimate D2E/DX2 ! ! D63 D(19,20,21,22) -0.0104 estimate D2E/DX2 ! ! D64 D(19,20,21,24) -179.9952 estimate D2E/DX2 ! ! D65 D(25,20,21,22) 179.7937 estimate D2E/DX2 ! ! D66 D(25,20,21,24) -0.1911 estimate D2E/DX2 ! ! D67 D(20,21,22,17) 0.2645 estimate D2E/DX2 ! ! D68 D(20,21,22,23) 179.77 estimate D2E/DX2 ! ! D69 D(24,21,22,17) -179.7506 estimate D2E/DX2 ! ! D70 D(24,21,22,23) -0.2451 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 159 maximum allowed number of steps= 174. Search for a saddle point of order 1. 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 1.481417 3 6 0 1.229329 0.000000 2.158525 4 6 0 1.272369 -0.004005 3.546176 5 6 0 0.087731 -0.002504 4.280351 6 6 0 -1.140606 0.002808 3.618112 7 6 0 -1.185413 0.001694 2.230366 8 1 0 -2.151323 0.010607 1.738175 9 1 0 -2.065462 0.007021 4.184091 10 1 0 0.120480 -0.002251 5.363446 11 1 0 2.230487 -0.008053 4.056405 12 1 0 2.145792 -0.004886 1.582448 13 8 0 1.144403 0.119010 -0.591577 14 6 0 -1.166131 -0.118374 -0.774111 15 6 0 -1.050431 -0.100185 -2.173897 16 8 0 0.119872 0.021295 -2.711873 17 6 0 -2.209089 -0.210693 -3.090356 18 6 0 -3.532339 -0.222145 -2.626665 19 6 0 -4.589901 -0.326170 -3.520303 20 6 0 -4.343548 -0.425139 -4.890309 21 6 0 -3.032342 -0.414568 -5.362548 22 6 0 -1.973939 -0.305513 -4.470732 23 1 0 -0.953089 -0.300443 -4.830777 24 1 0 -2.835240 -0.491199 -6.427264 25 1 0 -5.170303 -0.506862 -5.585985 26 1 0 -5.608050 -0.330855 -3.147397 27 1 0 -3.748572 -0.141732 -1.567377 28 1 0 -2.127317 -0.243447 -0.303900 29 1 0 0.835597 0.090847 -1.750991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481417 0.000000 3 C 2.484045 1.403469 0.000000 4 C 3.767533 2.425318 1.388324 0.000000 5 C 4.281251 2.800310 2.409440 1.393694 0.000000 6 C 3.793643 2.422077 2.783343 2.414057 1.395493 7 C 2.525814 1.402188 2.415811 2.787845 2.413162 8 H 2.765783 2.166617 3.406702 3.871789 3.387653 9 H 4.666134 3.401563 3.867637 3.398261 2.155364 10 H 5.364800 3.883899 3.391323 2.151586 1.083590 11 H 4.629207 3.406714 2.145771 1.085514 2.154434 12 H 2.666194 2.148175 1.082494 2.149208 3.393273 13 O 1.293748 2.370891 2.753985 4.141558 4.986683 14 C 1.404678 2.541904 3.788481 4.962281 5.208952 15 C 2.416459 3.804572 4.896654 6.174454 6.554562 16 O 2.714605 4.195058 4.995210 6.363338 6.992339 17 C 3.804572 5.081887 6.278364 7.497121 7.723085 18 C 4.407509 5.422463 6.754322 7.825392 7.801283 19 C 5.793627 6.796380 8.137500 9.187226 9.101385 20 C 6.554562 7.723085 8.995764 10.143479 10.193913 21 C 6.174454 7.497121 8.654493 9.902750 10.143479 22 C 4.896654 6.278364 7.368943 8.654493 8.995764 23 H 4.933057 6.390809 7.328271 8.672594 9.175224 24 H 7.041987 8.415883 9.511980 10.797190 11.110157 25 H 7.628379 8.771380 10.059306 11.187370 11.191331 26 H 6.439394 7.279122 8.660948 9.604734 9.365958 27 H 4.065532 4.833945 6.219480 7.167792 6.995179 28 H 2.162660 2.787848 4.170116 5.141817 5.097043 29 H 1.942278 3.339900 3.930342 5.315989 6.078248 6 7 8 9 10 6 C 0.000000 7 C 1.388470 0.000000 8 H 2.134425 1.084119 0.000000 9 H 1.084301 2.142792 2.447425 0.000000 10 H 2.153266 3.394343 4.278299 2.483809 0.000000 11 H 3.399484 3.873356 4.957298 4.297873 2.482039 12 H 3.865799 3.393636 4.299964 4.950086 4.289270 13 O 4.791268 3.661306 4.037487 5.755239 6.043626 14 C 4.393968 3.006936 2.701633 5.040663 6.272037 15 C 5.793627 4.407509 4.065532 6.439394 7.628379 16 O 6.454290 5.111740 4.996136 7.233963 8.075354 17 C 6.796380 5.422463 4.833945 7.279122 8.771380 18 C 6.690906 5.398973 4.584017 6.970699 8.788249 19 C 7.934912 6.690906 5.806176 8.114277 10.060498 20 C 9.101385 7.801283 6.995179 9.365958 11.191331 21 C 9.187226 7.825392 7.167792 9.604734 11.187370 22 C 8.137500 6.754322 6.219480 8.660948 10.059306 23 H 8.456409 7.071422 6.684583 9.088441 10.254934 24 H 10.199284 8.827198 8.209382 10.650898 12.165369 25 H 10.060498 8.788249 7.938850 10.264429 12.171157 26 H 8.114277 6.970699 5.994529 8.149528 10.264429 27 H 5.806176 4.584017 3.674383 5.994529 7.938850 28 H 4.051717 2.714734 2.057958 4.495400 6.101604 29 H 5.721922 4.465829 4.593736 6.606691 7.150893 11 12 13 14 15 11 H 0.000000 12 H 2.475409 0.000000 13 O 4.774878 2.396772 0.000000 14 C 5.906189 4.066335 2.329857 0.000000 15 C 7.041987 4.933057 2.714605 1.404678 0.000000 16 O 7.089792 4.748288 2.356877 2.329857 1.293748 17 C 8.415883 6.390809 4.195058 2.541904 1.481417 18 C 8.827198 7.071422 5.111740 3.006936 2.525814 19 C 10.199284 8.456409 6.454290 4.393968 3.793643 20 C 11.110157 9.175224 6.992339 5.208952 4.281251 21 C 10.797190 8.672594 6.363338 4.962281 3.767533 22 C 9.511980 7.328271 4.995210 3.788481 2.484045 23 H 9.444716 7.128806 4.748288 4.066335 2.666194 24 H 11.653426 9.444716 7.089792 5.906189 4.629207 25 H 12.165369 10.254934 8.075354 6.272037 5.364800 26 H 10.650898 9.088441 7.233963 5.040663 4.666134 27 H 8.209382 6.684583 4.996136 2.701633 2.765783 28 H 6.169127 4.677037 3.304282 1.077321 2.162660 29 H 5.973387 3.582958 1.200165 2.237181 1.942278 16 17 18 19 20 16 O 0.000000 17 C 2.370891 0.000000 18 C 3.661306 1.402188 0.000000 19 C 4.791268 2.422077 1.388470 0.000000 20 C 4.986683 2.800310 2.413162 1.395493 0.000000 21 C 4.141558 2.425318 2.787845 2.414057 1.393694 22 C 2.753985 1.403469 2.415811 2.783343 2.409440 23 H 2.396772 2.148175 3.393636 3.865799 3.393273 24 H 4.774878 3.406714 3.873356 3.399484 2.154434 25 H 6.043626 3.883899 3.394343 2.153266 1.083590 26 H 5.755239 3.401563 2.142792 1.084301 2.155364 27 H 4.037487 2.166617 1.084119 2.134425 3.387653 28 H 3.304282 2.787848 2.714734 4.051717 5.097043 29 H 1.200165 3.339900 4.465829 5.721922 6.078248 21 22 23 24 25 21 C 0.000000 22 C 1.388324 0.000000 23 H 2.149208 1.082494 0.000000 24 H 1.085514 2.145771 2.475409 0.000000 25 H 2.151586 3.391323 4.289270 2.482039 0.000000 26 H 3.398261 3.867637 4.950086 4.297873 2.483809 27 H 3.871789 3.406702 4.299964 4.957298 4.278299 28 H 5.141817 4.170116 4.677037 6.169127 6.101604 29 H 5.315989 3.930342 3.582958 5.973387 7.150893 26 27 28 29 26 H 0.000000 27 H 2.447425 0.000000 28 H 4.495400 2.057958 0.000000 29 H 6.606691 4.593736 3.314314 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728537 -0.033688 -1.208229 2 6 0 0.082239 -0.005965 -2.540943 3 6 0 0.891763 0.076135 -3.684471 4 6 0 0.324886 0.108532 -4.951375 5 6 0 -1.060106 0.053869 -5.096957 6 6 0 -1.874998 -0.033199 -3.967456 7 6 0 -1.309886 -0.060589 -2.699487 8 1 0 -1.962941 -0.133248 -1.837191 9 1 0 -2.953001 -0.079046 -4.074764 10 1 0 -1.503181 0.075735 -6.085578 11 1 0 0.963275 0.176234 -5.826713 12 1 0 1.966599 0.121992 -3.564403 13 8 0 2.020296 -0.098926 -1.178439 14 6 0 0.013085 0.004129 -0.000000 15 6 0 0.728537 -0.033688 1.208229 16 8 0 2.020296 -0.098926 1.178439 17 6 0 0.082239 -0.005965 2.540943 18 6 0 -1.309886 -0.060589 2.699487 19 6 0 -1.874998 -0.033199 3.967456 20 6 0 -1.060106 0.053869 5.096957 21 6 0 0.324886 0.108532 4.951375 22 6 0 0.891763 0.076135 3.684471 23 1 0 1.966599 0.121992 3.564403 24 1 0 0.963275 0.176234 5.826713 25 1 0 -1.503181 0.075735 6.085578 26 1 0 -2.953001 -0.079046 4.074764 27 1 0 -1.962941 -0.133248 1.837191 28 1 0 -1.061309 0.083496 -0.000000 29 1 0 2.247355 -0.109950 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3869613 0.1993724 0.1744492 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1047.6791753352 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.25D-06 NBF= 275 256 NBsUse= 528 1.00D-06 EigRej= 7.49D-07 NBFU= 274 254 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (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') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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. Inv3: Mode=1 IEnd= 16230828. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1455 713. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1634 564. Error on total polarization charges = 0.01693 SCF Done: E(RB3LYP) = -729.498796087 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (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') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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 -- -19.13597 -19.13597 -10.27159 -10.27158 -10.19946 Alpha occ. eigenvalues -- -10.19946 -10.19314 -10.19314 -10.19019 -10.19019 Alpha occ. eigenvalues -- -10.18796 -10.18796 -10.18739 -10.18739 -10.18627 Alpha occ. eigenvalues -- -10.18627 -10.17399 -1.08383 -1.03658 -0.87690 Alpha occ. eigenvalues -- -0.87514 -0.80482 -0.78001 -0.76552 -0.76392 Alpha occ. eigenvalues -- -0.75208 -0.66959 -0.65077 -0.62303 -0.61795 Alpha occ. eigenvalues -- -0.58627 -0.58266 -0.54359 -0.52807 -0.49865 Alpha occ. eigenvalues -- -0.49204 -0.48361 -0.46778 -0.46389 -0.44777 Alpha occ. eigenvalues -- -0.44482 -0.43998 -0.43879 -0.43512 -0.43481 Alpha occ. eigenvalues -- -0.40915 -0.38390 -0.38069 -0.36983 -0.36920 Alpha occ. eigenvalues -- -0.36877 -0.35857 -0.35286 -0.28590 -0.28239 Alpha occ. eigenvalues -- -0.27580 -0.27197 -0.27109 -0.24173 Alpha virt. eigenvalues -- -0.09389 -0.04570 -0.02654 -0.02595 -0.00203 Alpha virt. eigenvalues -- 0.00783 0.01381 0.01887 0.02167 0.02892 Alpha virt. eigenvalues -- 0.03986 0.04002 0.04101 0.04768 0.05409 Alpha virt. eigenvalues -- 0.05544 0.05897 0.06303 0.06502 0.07648 Alpha virt. eigenvalues -- 0.08257 0.08527 0.08794 0.08941 0.09133 Alpha virt. eigenvalues -- 0.10236 0.11580 0.11762 0.11836 0.12581 Alpha virt. eigenvalues -- 0.12948 0.13250 0.13465 0.13947 0.14264 Alpha virt. eigenvalues -- 0.14772 0.14988 0.15480 0.15755 0.15885 Alpha virt. eigenvalues -- 0.15969 0.16501 0.16698 0.16980 0.17385 Alpha virt. eigenvalues -- 0.17754 0.18766 0.19056 0.19383 0.19567 Alpha virt. eigenvalues -- 0.19800 0.19853 0.20070 0.20427 0.20513 Alpha virt. eigenvalues -- 0.21235 0.21589 0.21629 0.21908 0.22709 Alpha virt. eigenvalues -- 0.22759 0.23177 0.23459 0.23687 0.24509 Alpha virt. eigenvalues -- 0.24753 0.25131 0.26332 0.26391 0.26557 Alpha virt. eigenvalues -- 0.27024 0.28269 0.28492 0.28577 0.29293 Alpha virt. eigenvalues -- 0.29603 0.30161 0.30377 0.30517 0.31546 Alpha virt. eigenvalues -- 0.31756 0.32009 0.32660 0.33966 0.34378 Alpha virt. eigenvalues -- 0.34878 0.35469 0.35489 0.36786 0.37586 Alpha virt. eigenvalues -- 0.38424 0.39066 0.40683 0.41270 0.41575 Alpha virt. eigenvalues -- 0.42420 0.44358 0.46456 0.46504 0.47037 Alpha virt. eigenvalues -- 0.47380 0.48348 0.49029 0.49679 0.50603 Alpha virt. eigenvalues -- 0.50640 0.50933 0.51372 0.51705 0.52436 Alpha virt. eigenvalues -- 0.52804 0.53087 0.53551 0.54146 0.54512 Alpha virt. eigenvalues -- 0.55102 0.55295 0.55894 0.56281 0.56940 Alpha virt. eigenvalues -- 0.58317 0.58369 0.58669 0.59035 0.59699 Alpha virt. eigenvalues -- 0.59979 0.60395 0.61096 0.61243 0.62708 Alpha virt. eigenvalues -- 0.62809 0.63607 0.64131 0.64187 0.64466 Alpha virt. eigenvalues -- 0.64861 0.66300 0.66768 0.68109 0.69119 Alpha virt. eigenvalues -- 0.69207 0.69570 0.70394 0.70599 0.71063 Alpha virt. eigenvalues -- 0.71932 0.72540 0.72838 0.73678 0.74832 Alpha virt. eigenvalues -- 0.75611 0.75697 0.76763 0.77371 0.77969 Alpha virt. eigenvalues -- 0.78448 0.78584 0.78931 0.79774 0.79999 Alpha virt. eigenvalues -- 0.80526 0.80690 0.81583 0.81600 0.82183 Alpha virt. eigenvalues -- 0.82754 0.83087 0.83978 0.84471 0.85039 Alpha virt. eigenvalues -- 0.86825 0.87375 0.87562 0.87733 0.88337 Alpha virt. eigenvalues -- 0.88804 0.90251 0.91346 0.92581 0.96436 Alpha virt. eigenvalues -- 0.98758 0.98944 0.99417 1.00968 1.01739 Alpha virt. eigenvalues -- 1.02590 1.02590 1.02869 1.05332 1.06259 Alpha virt. eigenvalues -- 1.07138 1.08496 1.09706 1.10481 1.11723 Alpha virt. eigenvalues -- 1.13829 1.14356 1.15918 1.16827 1.17110 Alpha virt. eigenvalues -- 1.17900 1.18187 1.18851 1.20441 1.20622 Alpha virt. eigenvalues -- 1.21435 1.22316 1.22897 1.24381 1.24668 Alpha virt. eigenvalues -- 1.26553 1.27501 1.27951 1.30830 1.30956 Alpha virt. eigenvalues -- 1.32040 1.32096 1.32825 1.33440 1.33461 Alpha virt. eigenvalues -- 1.33562 1.34797 1.35004 1.35496 1.37371 Alpha virt. eigenvalues -- 1.37440 1.38001 1.39064 1.40592 1.43772 Alpha virt. eigenvalues -- 1.45895 1.47679 1.48095 1.49175 1.49890 Alpha virt. eigenvalues -- 1.51729 1.52348 1.53094 1.55788 1.57111 Alpha virt. eigenvalues -- 1.57494 1.58980 1.59172 1.60175 1.61779 Alpha virt. eigenvalues -- 1.63049 1.64371 1.64805 1.66645 1.67519 Alpha virt. eigenvalues -- 1.68164 1.69509 1.71806 1.73330 1.75259 Alpha virt. eigenvalues -- 1.75788 1.77341 1.77376 1.80249 1.82289 Alpha virt. eigenvalues -- 1.82948 1.84264 1.89053 1.90788 1.91810 Alpha virt. eigenvalues -- 1.95955 1.97923 1.97992 1.99435 1.99622 Alpha virt. eigenvalues -- 2.04739 2.08603 2.12216 2.14803 2.17162 Alpha virt. eigenvalues -- 2.18493 2.20233 2.23236 2.23492 2.30225 Alpha virt. eigenvalues -- 2.32252 2.33604 2.33735 2.33853 2.40575 Alpha virt. eigenvalues -- 2.41805 2.43758 2.49380 2.57201 2.57427 Alpha virt. eigenvalues -- 2.61099 2.62133 2.63084 2.63405 2.63639 Alpha virt. eigenvalues -- 2.64115 2.66213 2.66301 2.66994 2.71056 Alpha virt. eigenvalues -- 2.72993 2.73100 2.73450 2.73584 2.74140 Alpha virt. eigenvalues -- 2.75515 2.76043 2.76336 2.76522 2.78318 Alpha virt. eigenvalues -- 2.81261 2.82825 2.82905 2.83027 2.83063 Alpha virt. eigenvalues -- 2.85599 2.86311 2.88259 2.88295 2.90809 Alpha virt. eigenvalues -- 2.96506 2.96625 2.97193 2.97340 2.98200 Alpha virt. eigenvalues -- 3.00858 3.01691 3.03647 3.07261 3.08214 Alpha virt. eigenvalues -- 3.09050 3.09225 3.10623 3.10657 3.11594 Alpha virt. eigenvalues -- 3.12421 3.13801 3.14799 3.18030 3.20109 Alpha virt. eigenvalues -- 3.20311 3.21716 3.23646 3.24468 3.24571 Alpha virt. eigenvalues -- 3.28226 3.28452 3.28533 3.29107 3.29344 Alpha virt. eigenvalues -- 3.29784 3.30915 3.31382 3.32829 3.34419 Alpha virt. eigenvalues -- 3.36878 3.37296 3.38687 3.40503 3.40767 Alpha virt. eigenvalues -- 3.42244 3.42917 3.44582 3.46110 3.47122 Alpha virt. eigenvalues -- 3.47484 3.48067 3.50301 3.50754 3.51639 Alpha virt. eigenvalues -- 3.52575 3.54444 3.56290 3.57655 3.57911 Alpha virt. eigenvalues -- 3.58057 3.58092 3.58861 3.59006 3.60243 Alpha virt. eigenvalues -- 3.60521 3.62736 3.62847 3.64250 3.65203 Alpha virt. eigenvalues -- 3.65508 3.66758 3.67729 3.70690 3.72464 Alpha virt. eigenvalues -- 3.73011 3.74015 3.75773 3.76179 3.76208 Alpha virt. eigenvalues -- 3.76590 3.79416 3.79692 3.81160 3.82779 Alpha virt. eigenvalues -- 3.83818 3.86448 3.86880 3.87047 3.90956 Alpha virt. eigenvalues -- 3.91376 3.92133 3.92209 3.94501 3.94858 Alpha virt. eigenvalues -- 3.94990 3.97196 3.98456 4.00196 4.05346 Alpha virt. eigenvalues -- 4.08095 4.12514 4.13250 4.15707 4.16345 Alpha virt. eigenvalues -- 4.23606 4.24788 4.44147 4.48697 4.53107 Alpha virt. eigenvalues -- 4.53166 4.59792 4.61933 4.67307 4.74630 Alpha virt. eigenvalues -- 4.81343 4.81403 4.92419 5.02384 5.06946 Alpha virt. eigenvalues -- 5.17460 5.28733 5.28832 5.38860 5.72043 Alpha virt. eigenvalues -- 5.90679 6.18500 6.79975 6.93577 6.98553 Alpha virt. eigenvalues -- 7.01079 7.06178 7.12015 7.29772 7.34337 Alpha virt. eigenvalues -- 7.38722 7.57356 23.66417 23.70120 23.92108 Alpha virt. eigenvalues -- 23.93699 23.99050 23.99740 24.03017 24.05168 Alpha virt. eigenvalues -- 24.05413 24.12789 24.13979 24.14154 24.14178 Alpha virt. eigenvalues -- 24.20959 24.23142 50.04377 50.08331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.551313 -0.600031 -0.027079 -0.569896 -0.110598 0.061393 2 C -0.600031 9.026478 0.266107 0.626949 -0.443643 -0.307816 3 C -0.027079 0.266107 9.921996 -1.526715 0.549200 -0.672419 4 C -0.569896 0.626949 -1.526715 6.912604 0.185301 0.291257 5 C -0.110598 -0.443643 0.549200 0.185301 5.428115 0.168649 6 C 0.061393 -0.307816 -0.672419 0.291257 0.168649 7.325524 7 C 0.410637 -0.668298 -1.482309 -0.051343 0.174353 -1.248575 8 H 0.008432 -0.059547 0.025279 -0.008912 0.023639 -0.107113 9 H 0.000039 0.029948 -0.003731 0.019860 -0.074111 0.408428 10 H 0.000082 -0.000340 0.015949 -0.069231 0.440888 -0.056734 11 H 0.009293 0.012553 -0.037610 0.423064 -0.077751 0.019664 12 H -0.020034 -0.056599 0.444195 -0.068307 0.026064 -0.006560 13 O 0.447102 -0.052450 0.006360 0.052088 -0.004150 -0.038550 14 C 0.922180 -2.848211 -0.777569 -0.242772 -0.121066 0.235165 15 C -1.481235 -0.087357 -0.775413 0.209558 -0.074474 0.210936 16 O -0.182654 0.000323 -0.021891 0.007189 -0.000350 0.003693 17 C -0.087357 0.204147 -0.224681 0.072008 -0.017805 0.000357 18 C 0.043715 0.145332 0.078194 -0.005739 0.002275 0.014907 19 C 0.210936 0.000357 0.014120 -0.001441 0.001572 0.020518 20 C -0.074474 -0.017805 -0.002855 0.000079 -0.000120 0.001572 21 C 0.209558 0.072008 0.004778 0.000540 0.000079 -0.001441 22 C -0.775413 -0.224681 -0.084417 0.004778 -0.002855 0.014120 23 H -0.003496 0.000164 0.000048 -0.000011 0.000002 -0.000029 24 H -0.000048 -0.000019 0.000000 0.000000 -0.000000 0.000000 25 H 0.000030 0.000012 0.000000 -0.000000 0.000000 -0.000000 26 H 0.000574 0.000127 0.000003 -0.000000 0.000000 -0.000019 27 H -0.021385 -0.005917 -0.001472 -0.000138 -0.000043 0.000983 28 H -0.037320 0.049319 0.009772 0.004219 -0.001638 0.001276 29 H 0.005213 -0.021167 0.000492 -0.007114 -0.000050 0.002112 7 8 9 10 11 12 1 C 0.410637 0.008432 0.000039 0.000082 0.009293 -0.020034 2 C -0.668298 -0.059547 0.029948 -0.000340 0.012553 -0.056599 3 C -1.482309 0.025279 -0.003731 0.015949 -0.037610 0.444195 4 C -0.051343 -0.008912 0.019860 -0.069231 0.423064 -0.068307 5 C 0.174353 0.023639 -0.074111 0.440888 -0.077751 0.026064 6 C -1.248575 -0.107113 0.408428 -0.056734 0.019664 -0.006560 7 C 8.785174 0.475715 -0.039785 0.010381 -0.007664 0.018251 8 H 0.475715 0.571462 -0.005471 -0.000379 0.000101 -0.000399 9 H -0.039785 -0.005471 0.562754 -0.005062 -0.000351 0.000082 10 H 0.010381 -0.000379 -0.005062 0.561701 -0.005240 -0.000320 11 H -0.007664 0.000101 -0.000351 -0.005240 0.561902 -0.005244 12 H 0.018251 -0.000399 0.000082 -0.000320 -0.005244 0.530586 13 O -0.115318 -0.000218 0.000029 0.000006 0.000030 0.008394 14 C 0.383500 -0.005229 0.001857 0.000282 0.000778 0.006514 15 C 0.043715 -0.021385 0.000574 0.000030 -0.000048 -0.003496 16 O 0.029087 -0.000005 0.000001 -0.000000 0.000002 0.000406 17 C 0.145332 -0.005917 0.000127 0.000012 -0.000019 0.000164 18 C -0.130439 0.000820 -0.000099 -0.000004 -0.000001 -0.000187 19 C 0.014907 0.000983 -0.000019 -0.000000 0.000000 -0.000029 20 C 0.002275 -0.000043 0.000000 0.000000 -0.000000 0.000002 21 C -0.005739 -0.000138 -0.000000 -0.000000 0.000000 -0.000011 22 C 0.078194 -0.001472 0.000003 0.000000 0.000000 0.000048 23 H -0.000187 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 H -0.000099 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 H 0.000820 -0.000064 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.021802 0.002781 -0.000020 -0.000001 -0.000000 0.000036 29 H 0.004942 0.000107 -0.000000 0.000000 -0.000000 -0.000381 13 14 15 16 17 18 1 C 0.447102 0.922180 -1.481235 -0.182654 -0.087357 0.043715 2 C -0.052450 -2.848211 -0.087357 0.000323 0.204147 0.145332 3 C 0.006360 -0.777569 -0.775413 -0.021891 -0.224681 0.078194 4 C 0.052088 -0.242772 0.209558 0.007189 0.072008 -0.005739 5 C -0.004150 -0.121066 -0.074474 -0.000350 -0.017805 0.002275 6 C -0.038550 0.235165 0.210936 0.003693 0.000357 0.014907 7 C -0.115318 0.383500 0.043715 0.029087 0.145332 -0.130439 8 H -0.000218 -0.005229 -0.021385 -0.000005 -0.005917 0.000820 9 H 0.000029 0.001857 0.000574 0.000001 0.000127 -0.000099 10 H 0.000006 0.000282 0.000030 -0.000000 0.000012 -0.000004 11 H 0.000030 0.000778 -0.000048 0.000002 -0.000019 -0.000001 12 H 0.008394 0.006514 -0.003496 0.000406 0.000164 -0.000187 13 O 8.512786 -0.092244 -0.182654 0.005606 0.000323 0.029087 14 C -0.092244 10.961270 0.922180 -0.092244 -2.848211 0.383500 15 C -0.182654 0.922180 7.551313 0.447102 -0.600031 0.410637 16 O 0.005606 -0.092244 0.447102 8.512786 -0.052450 -0.115318 17 C 0.000323 -2.848211 -0.600031 -0.052450 9.026478 -0.668298 18 C 0.029087 0.383500 0.410637 -0.115318 -0.668298 8.785174 19 C 0.003693 0.235165 0.061393 -0.038550 -0.307816 -1.248575 20 C -0.000350 -0.121066 -0.110598 -0.004150 -0.443643 0.174353 21 C 0.007189 -0.242772 -0.569896 0.052088 0.626949 -0.051343 22 C -0.021891 -0.777569 -0.027079 0.006360 0.266107 -1.482309 23 H 0.000406 0.006514 -0.020034 0.008394 -0.056599 0.018251 24 H 0.000002 0.000778 0.009293 0.000030 0.012553 -0.007664 25 H -0.000000 0.000282 0.000082 0.000006 -0.000340 0.010381 26 H 0.000001 0.001857 0.000039 0.000029 0.029948 -0.039785 27 H -0.000005 -0.005229 0.008432 -0.000218 -0.059547 0.475715 28 H 0.010151 0.290800 -0.037320 0.010151 0.049319 -0.021802 29 H 0.107631 0.035919 0.005213 0.107631 -0.021167 0.004942 19 20 21 22 23 24 1 C 0.210936 -0.074474 0.209558 -0.775413 -0.003496 -0.000048 2 C 0.000357 -0.017805 0.072008 -0.224681 0.000164 -0.000019 3 C 0.014120 -0.002855 0.004778 -0.084417 0.000048 0.000000 4 C -0.001441 0.000079 0.000540 0.004778 -0.000011 0.000000 5 C 0.001572 -0.000120 0.000079 -0.002855 0.000002 -0.000000 6 C 0.020518 0.001572 -0.001441 0.014120 -0.000029 0.000000 7 C 0.014907 0.002275 -0.005739 0.078194 -0.000187 -0.000001 8 H 0.000983 -0.000043 -0.000138 -0.001472 -0.000000 -0.000000 9 H -0.000019 0.000000 -0.000000 0.000003 -0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 12 H -0.000029 0.000002 -0.000011 0.000048 -0.000000 0.000000 13 O 0.003693 -0.000350 0.007189 -0.021891 0.000406 0.000002 14 C 0.235165 -0.121066 -0.242772 -0.777569 0.006514 0.000778 15 C 0.061393 -0.110598 -0.569896 -0.027079 -0.020034 0.009293 16 O -0.038550 -0.004150 0.052088 0.006360 0.008394 0.000030 17 C -0.307816 -0.443643 0.626949 0.266107 -0.056599 0.012553 18 C -1.248575 0.174353 -0.051343 -1.482309 0.018251 -0.007664 19 C 7.325524 0.168649 0.291257 -0.672419 -0.006560 0.019664 20 C 0.168649 5.428115 0.185301 0.549200 0.026064 -0.077751 21 C 0.291257 0.185301 6.912604 -1.526715 -0.068307 0.423064 22 C -0.672419 0.549200 -1.526715 9.921996 0.444195 -0.037610 23 H -0.006560 0.026064 -0.068307 0.444195 0.530586 -0.005244 24 H 0.019664 -0.077751 0.423064 -0.037610 -0.005244 0.561902 25 H -0.056734 0.440888 -0.069231 0.015949 -0.000320 -0.005240 26 H 0.408428 -0.074111 0.019860 -0.003731 0.000082 -0.000351 27 H -0.107113 0.023639 -0.008912 0.025279 -0.000399 0.000101 28 H 0.001276 -0.001638 0.004219 0.009772 0.000036 -0.000000 29 H 0.002112 -0.000050 -0.007114 0.000492 -0.000381 -0.000000 25 26 27 28 29 1 C 0.000030 0.000574 -0.021385 -0.037320 0.005213 2 C 0.000012 0.000127 -0.005917 0.049319 -0.021167 3 C 0.000000 0.000003 -0.001472 0.009772 0.000492 4 C -0.000000 -0.000000 -0.000138 0.004219 -0.007114 5 C 0.000000 0.000000 -0.000043 -0.001638 -0.000050 6 C -0.000000 -0.000019 0.000983 0.001276 0.002112 7 C -0.000004 -0.000099 0.000820 -0.021802 0.004942 8 H 0.000000 -0.000000 -0.000064 0.002781 0.000107 9 H 0.000000 -0.000000 -0.000000 -0.000020 -0.000000 10 H -0.000000 0.000000 0.000000 -0.000001 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 0.000036 -0.000381 13 O -0.000000 0.000001 -0.000005 0.010151 0.107631 14 C 0.000282 0.001857 -0.005229 0.290800 0.035919 15 C 0.000082 0.000039 0.008432 -0.037320 0.005213 16 O 0.000006 0.000029 -0.000218 0.010151 0.107631 17 C -0.000340 0.029948 -0.059547 0.049319 -0.021167 18 C 0.010381 -0.039785 0.475715 -0.021802 0.004942 19 C -0.056734 0.408428 -0.107113 0.001276 0.002112 20 C 0.440888 -0.074111 0.023639 -0.001638 -0.000050 21 C -0.069231 0.019860 -0.008912 0.004219 -0.007114 22 C 0.015949 -0.003731 0.025279 0.009772 0.000492 23 H -0.000320 0.000082 -0.000399 0.000036 -0.000381 24 H -0.005240 -0.000351 0.000101 -0.000000 -0.000000 25 H 0.561701 -0.005062 -0.000379 -0.000001 0.000000 26 H -0.005062 0.562754 -0.005471 -0.000020 -0.000000 27 H -0.000379 -0.005471 0.571462 0.002781 0.000107 28 H -0.000001 -0.000020 0.002781 0.581558 -0.002224 29 H 0.000000 -0.000000 0.000107 -0.002224 0.196840 Mulliken charges: 1 1 C 0.110523 2 C 0.960055 3 C 0.301667 4 C -0.257877 5 C -0.071485 6 C -0.341299 7 C -0.805720 8 H 0.106973 9 H 0.104946 10 H 0.107980 11 H 0.106540 12 H 0.126823 13 O -0.683054 14 C -0.214360 15 C 0.110523 16 O -0.683054 17 C 0.960055 18 C -0.805720 19 C -0.341299 20 C -0.071485 21 C -0.257877 22 C 0.301667 23 H 0.126823 24 H 0.106540 25 H 0.107980 26 H 0.104946 27 H 0.106973 28 H 0.096319 29 H 0.585896 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110523 2 C 0.960055 3 C 0.428490 4 C -0.151337 5 C 0.036495 6 C -0.236353 7 C -0.698747 13 O -0.683054 14 C -0.118041 15 C 0.110523 16 O -0.097158 17 C 0.960055 18 C -0.698747 19 C -0.236353 20 C 0.036495 21 C -0.151337 22 C 0.428490 Electronic spatial extent (au): = 5826.5853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4950 Y= 0.2528 Z= -0.0000 Tot= 4.5021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.6473 YY= -105.9754 ZZ= -72.0218 XY= 1.2536 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4325 YY= -14.7605 ZZ= 19.1931 XY= 1.2536 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.4591 YYY= -1.3048 ZZZ= 0.0000 XYY= 9.1519 XXY= 0.2818 XXZ= -0.0000 XZZ= -16.8038 YZZ= 6.8920 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.5720 YYYY= -126.3572 ZZZZ= -5772.2651 XXXY= 6.4598 XXXZ= 0.0000 YYYX= -1.5944 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -212.1675 XXZZ= -1191.1717 YYZZ= -1317.5615 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 12.0927 N-N= 1.047679175335D+03 E-N=-3.794191394609D+03 KE= 7.264303104557D+02 Symmetry A' KE= 3.802863856753D+02 Symmetry A" KE= 3.461439247804D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000793935 0.001012536 -0.000305177 2 6 0.000874576 -0.000373431 0.000685698 3 6 -0.000978308 -0.000517991 -0.000859002 4 6 -0.000384940 0.000115177 0.000488791 5 6 -0.000963908 0.000254822 -0.001042342 6 6 0.001378977 -0.000224468 0.000961500 7 6 -0.000020931 0.000082884 -0.000553665 8 1 0.001651102 0.000067971 0.000619309 9 1 0.000866598 0.000053592 -0.000155443 10 1 -0.000170606 -0.000084240 -0.000129323 11 1 -0.001452761 -0.000007124 -0.000637532 12 1 -0.000803608 0.000253829 0.000169600 13 8 -0.001270797 -0.000149705 0.000731851 14 6 -0.000703535 -0.000902599 0.000381546 15 6 0.000696077 0.001003203 -0.000507696 16 8 -0.001357535 -0.000157978 0.000552343 17 6 0.000021208 -0.000454821 -0.001080372 18 6 0.000417029 0.000124655 0.000352706 19 6 0.000113901 -0.000345125 -0.001656612 20 6 0.000206437 0.000366444 0.001379722 21 6 -0.000625910 0.000092195 -0.000009903 22 6 0.000081940 -0.000416870 0.001335212 23 1 -0.000641702 0.000269271 0.000504669 24 1 -0.000404837 0.000092822 0.001531177 25 1 -0.000001947 -0.000068154 0.000219724 26 1 0.000658733 0.000033767 -0.000585626 27 1 0.000540279 -0.000037974 -0.001679571 28 1 0.001590614 0.000326035 -0.000783613 29 1 -0.000110081 -0.000408722 0.000072027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679571 RMS 0.000720422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002725626 RMS 0.000634038 Search for a saddle point. Step number 1 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.01012 0.01012 0.01735 0.01735 Eigenvalues --- 0.01772 0.01835 0.02028 0.02070 0.02070 Eigenvalues --- 0.02134 0.02134 0.02149 0.02149 0.02160 Eigenvalues --- 0.02160 0.02181 0.02181 0.02187 0.02187 Eigenvalues --- 0.02204 0.02204 0.02212 0.02212 0.02267 Eigenvalues --- 0.02445 0.15995 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21039 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23418 0.23473 Eigenvalues --- 0.23473 0.24657 0.24761 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.34408 0.34408 0.35336 Eigenvalues --- 0.35336 0.35480 0.35480 0.35501 0.35501 Eigenvalues --- 0.35564 0.35564 0.35695 0.35695 0.36320 Eigenvalues --- 0.41726 0.41726 0.42345 0.42345 0.42733 Eigenvalues --- 0.44044 0.45624 0.45624 0.45961 0.45961 Eigenvalues --- 0.46832 0.46832 0.47599 0.47599 0.64116 Eigenvalues --- 0.68957 Eigenvectors required to have negative eigenvalues: D35 D46 D6 D40 D37 1 0.68723 -0.68723 -0.10052 0.10052 0.08731 D7 D5 D41 D36 D9 1 -0.08731 -0.07320 0.07320 0.05820 -0.05820 RFO step: Lambda0=3.611242263D-03 Lambda=-1.80954120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402668 RMS(Int)= 0.00004556 Iteration 2 RMS(Cart)= 0.00010903 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 ClnCor: largest displacement from symmetrization is 2.20D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79947 -0.00045 0.00000 -0.00131 -0.00131 2.79816 R2 2.44483 -0.00156 0.00000 -0.00225 -0.00225 2.44258 R3 2.65446 -0.00046 0.00000 -0.00109 -0.00108 2.65338 R4 2.65217 -0.00241 0.00000 -0.00534 -0.00534 2.64684 R5 2.64975 -0.00122 0.00000 -0.00270 -0.00270 2.64705 R6 2.62355 -0.00029 0.00000 -0.00061 -0.00061 2.62294 R7 2.04562 -0.00077 0.00000 -0.00216 -0.00216 2.04346 R8 2.63370 -0.00126 0.00000 -0.00270 -0.00270 2.63100 R9 2.05132 -0.00158 0.00000 -0.00447 -0.00447 2.04685 R10 2.63710 -0.00273 0.00000 -0.00589 -0.00589 2.63121 R11 2.04769 -0.00013 0.00000 -0.00038 -0.00038 2.04731 R12 2.62383 -0.00024 0.00000 -0.00052 -0.00052 2.62331 R13 2.04903 -0.00082 0.00000 -0.00231 -0.00231 2.04672 R14 2.04869 -0.00175 0.00000 -0.00493 -0.00493 2.04376 R15 2.26798 0.00004 0.00000 0.00028 0.00027 2.26825 R16 2.65446 -0.00046 0.00000 -0.00109 -0.00108 2.65338 R17 2.03584 -0.00180 0.00000 -0.00495 -0.00495 2.03089 R18 2.44483 -0.00156 0.00000 -0.00225 -0.00225 2.44258 R19 2.79947 -0.00045 0.00000 -0.00131 -0.00131 2.79816 R20 2.26798 0.00004 0.00000 0.00028 0.00027 2.26825 R21 2.64975 -0.00122 0.00000 -0.00270 -0.00270 2.64705 R22 2.65217 -0.00241 0.00000 -0.00534 -0.00534 2.64684 R23 2.62383 -0.00024 0.00000 -0.00052 -0.00052 2.62331 R24 2.04869 -0.00175 0.00000 -0.00493 -0.00493 2.04376 R25 2.63710 -0.00273 0.00000 -0.00589 -0.00589 2.63121 R26 2.04903 -0.00082 0.00000 -0.00231 -0.00231 2.04672 R27 2.63370 -0.00126 0.00000 -0.00270 -0.00270 2.63100 R28 2.04769 -0.00013 0.00000 -0.00038 -0.00038 2.04731 R29 2.62355 -0.00029 0.00000 -0.00061 -0.00061 2.62294 R30 2.05132 -0.00158 0.00000 -0.00447 -0.00447 2.04685 R31 2.04562 -0.00077 0.00000 -0.00216 -0.00216 2.04346 A1 2.04571 0.00000 0.00000 0.00007 0.00003 2.04574 A2 2.15447 0.00009 0.00000 0.00042 0.00038 2.15485 A3 2.08301 -0.00009 0.00000 -0.00046 -0.00050 2.08251 A4 2.07425 0.00010 0.00000 0.00038 0.00038 2.07463 A5 2.13427 0.00030 0.00000 0.00120 0.00119 2.13547 A6 2.07466 -0.00040 0.00000 -0.00158 -0.00158 2.07308 A7 2.10525 -0.00013 0.00000 -0.00057 -0.00058 2.10468 A8 2.07696 -0.00023 0.00000 -0.00150 -0.00151 2.07545 A9 2.10094 0.00036 0.00000 0.00213 0.00212 2.10306 A10 2.09460 0.00051 0.00000 0.00227 0.00228 2.09687 A11 2.09114 -0.00013 0.00000 -0.00037 -0.00037 2.09077 A12 2.09745 -0.00038 0.00000 -0.00191 -0.00191 2.09554 A13 2.09232 -0.00040 0.00000 -0.00187 -0.00188 2.09044 A14 2.09538 0.00037 0.00000 0.00200 0.00200 2.09738 A15 2.09548 0.00003 0.00000 -0.00012 -0.00012 2.09536 A16 2.09753 0.00000 0.00000 -0.00006 -0.00006 2.09746 A17 2.09797 -0.00033 0.00000 -0.00201 -0.00201 2.09595 A18 2.08769 0.00033 0.00000 0.00208 0.00208 2.08977 A19 2.10200 0.00041 0.00000 0.00183 0.00183 2.10383 A20 2.10684 -0.00041 0.00000 -0.00219 -0.00219 2.10465 A21 2.07431 -0.00000 0.00000 0.00034 0.00034 2.07466 A22 1.78439 -0.00012 0.00000 -0.00047 -0.00051 1.78388 A23 2.07111 0.00034 0.00000 0.00127 0.00129 2.07240 A24 2.10591 -0.00017 0.00000 -0.00065 -0.00066 2.10525 A25 2.10591 -0.00017 0.00000 -0.00065 -0.00066 2.10525 A26 2.08301 -0.00009 0.00000 -0.00046 -0.00050 2.08251 A27 2.15447 0.00009 0.00000 0.00042 0.00038 2.15485 A28 2.04571 0.00000 0.00000 0.00007 0.00003 2.04574 A29 1.78439 -0.00012 0.00000 -0.00047 -0.00051 1.78388 A30 2.13427 0.00030 0.00000 0.00120 0.00119 2.13547 A31 2.07425 0.00010 0.00000 0.00038 0.00038 2.07463 A32 2.07466 -0.00040 0.00000 -0.00158 -0.00158 2.07308 A33 2.10200 0.00041 0.00000 0.00183 0.00183 2.10383 A34 2.10684 -0.00041 0.00000 -0.00219 -0.00219 2.10465 A35 2.07431 -0.00000 0.00000 0.00034 0.00034 2.07466 A36 2.09753 0.00000 0.00000 -0.00006 -0.00006 2.09746 A37 2.08769 0.00033 0.00000 0.00208 0.00208 2.08977 A38 2.09797 -0.00033 0.00000 -0.00201 -0.00201 2.09595 A39 2.09232 -0.00040 0.00000 -0.00187 -0.00188 2.09044 A40 2.09548 0.00003 0.00000 -0.00012 -0.00012 2.09536 A41 2.09538 0.00037 0.00000 0.00200 0.00200 2.09738 A42 2.09460 0.00051 0.00000 0.00227 0.00228 2.09687 A43 2.09745 -0.00038 0.00000 -0.00191 -0.00191 2.09554 A44 2.09114 -0.00013 0.00000 -0.00037 -0.00037 2.09077 A45 2.10525 -0.00013 0.00000 -0.00057 -0.00058 2.10468 A46 2.07696 -0.00023 0.00000 -0.00150 -0.00151 2.07545 A47 2.10094 0.00036 0.00000 0.00213 0.00212 2.10306 A48 2.76046 0.00009 0.00000 0.00060 0.00054 2.76101 D1 -0.10362 0.00011 0.00000 0.00458 0.00458 -0.09904 D2 3.03654 0.00008 0.00000 0.00290 0.00290 3.03945 D3 3.04043 -0.00018 0.00000 -0.01223 -0.01223 3.02820 D4 -0.10259 -0.00021 0.00000 -0.01391 -0.01391 -0.11650 D5 -3.13824 -0.00022 0.00000 -0.00760 -0.00760 3.13734 D6 0.00100 0.00006 0.00000 0.00850 0.00849 0.00949 D7 3.13639 0.00017 0.00000 0.01228 0.01227 -3.13452 D8 -0.02953 0.00020 0.00000 0.01114 0.01114 -0.01839 D9 -0.00269 -0.00013 0.00000 -0.00488 -0.00488 -0.00757 D10 3.11457 -0.00009 0.00000 -0.00602 -0.00601 3.10855 D11 -3.13824 -0.00007 0.00000 -0.00352 -0.00352 3.14143 D12 -0.00516 0.00009 0.00000 0.00407 0.00407 -0.00109 D13 0.00473 -0.00005 0.00000 -0.00191 -0.00190 0.00283 D14 3.13781 0.00012 0.00000 0.00569 0.00568 -3.13969 D15 -3.14061 0.00002 0.00000 0.00096 0.00096 -3.13965 D16 -0.00808 -0.00001 0.00000 -0.00028 -0.00028 -0.00836 D17 -0.00045 -0.00001 0.00000 -0.00071 -0.00071 -0.00116 D18 3.13208 -0.00004 0.00000 -0.00195 -0.00195 3.13013 D19 -0.00462 0.00005 0.00000 0.00244 0.00245 -0.00217 D20 3.13724 0.00005 0.00000 0.00226 0.00226 3.13950 D21 -3.13758 -0.00011 0.00000 -0.00524 -0.00524 3.14036 D22 0.00428 -0.00012 0.00000 -0.00542 -0.00543 -0.00115 D23 0.00018 -0.00001 0.00000 -0.00038 -0.00038 -0.00020 D24 -3.13799 -0.00005 0.00000 -0.00217 -0.00217 -3.14016 D25 3.14151 -0.00000 0.00000 -0.00020 -0.00020 3.14131 D26 0.00334 -0.00004 0.00000 -0.00198 -0.00198 0.00135 D27 0.00409 -0.00005 0.00000 -0.00222 -0.00222 0.00187 D28 -3.13837 0.00003 0.00000 0.00132 0.00132 -3.13704 D29 -3.14092 -0.00001 0.00000 -0.00043 -0.00043 -3.14136 D30 -0.00019 0.00007 0.00000 0.00311 0.00311 0.00292 D31 -0.00394 0.00006 0.00000 0.00276 0.00276 -0.00118 D32 -3.13663 0.00009 0.00000 0.00399 0.00399 -3.13264 D33 3.13851 -0.00002 0.00000 -0.00076 -0.00077 3.13774 D34 0.00581 0.00001 0.00000 0.00047 0.00047 0.00628 D35 0.00199 0.00005 0.00000 -0.03172 -0.03172 -0.02973 D36 0.00269 0.00013 0.00000 0.00488 0.00488 0.00757 D37 -3.13639 -0.00017 0.00000 -0.01228 -0.01227 3.13452 D38 -3.11457 0.00009 0.00000 0.00602 0.00601 -3.10855 D39 0.02953 -0.00020 0.00000 -0.01114 -0.01114 0.01839 D40 -0.00100 -0.00006 0.00000 -0.00850 -0.00849 -0.00949 D41 3.13824 0.00022 0.00000 0.00760 0.00760 -3.13734 D42 0.10259 0.00021 0.00000 0.01391 0.01391 0.11650 D43 -3.04043 0.00018 0.00000 0.01223 0.01223 -3.02820 D44 -3.03654 -0.00008 0.00000 -0.00290 -0.00290 -3.03945 D45 0.10362 -0.00011 0.00000 -0.00458 -0.00458 0.09904 D46 -0.00199 -0.00005 0.00000 0.03172 0.03172 0.02973 D47 3.14061 -0.00002 0.00000 -0.00096 -0.00096 3.13965 D48 0.00808 0.00001 0.00000 0.00028 0.00028 0.00836 D49 0.00045 0.00001 0.00000 0.00071 0.00071 0.00116 D50 -3.13208 0.00004 0.00000 0.00195 0.00195 -3.13013 D51 3.13824 0.00007 0.00000 0.00352 0.00352 -3.14143 D52 0.00516 -0.00009 0.00000 -0.00407 -0.00407 0.00109 D53 -0.00473 0.00005 0.00000 0.00191 0.00190 -0.00283 D54 -3.13781 -0.00012 0.00000 -0.00569 -0.00568 3.13969 D55 0.00394 -0.00006 0.00000 -0.00276 -0.00276 0.00118 D56 -3.13851 0.00002 0.00000 0.00076 0.00077 -3.13774 D57 3.13663 -0.00009 0.00000 -0.00399 -0.00399 3.13264 D58 -0.00581 -0.00001 0.00000 -0.00047 -0.00047 -0.00628 D59 -0.00409 0.00005 0.00000 0.00222 0.00222 -0.00187 D60 3.14092 0.00001 0.00000 0.00043 0.00043 3.14136 D61 3.13837 -0.00003 0.00000 -0.00132 -0.00132 3.13704 D62 0.00019 -0.00007 0.00000 -0.00311 -0.00311 -0.00292 D63 -0.00018 0.00001 0.00000 0.00038 0.00038 0.00020 D64 -3.14151 0.00000 0.00000 0.00020 0.00020 -3.14131 D65 3.13799 0.00005 0.00000 0.00217 0.00217 3.14016 D66 -0.00334 0.00004 0.00000 0.00198 0.00198 -0.00135 D67 0.00462 -0.00005 0.00000 -0.00244 -0.00245 0.00217 D68 3.13758 0.00011 0.00000 0.00524 0.00524 -3.14036 D69 -3.13724 -0.00005 0.00000 -0.00226 -0.00226 -3.13950 D70 -0.00428 0.00012 0.00000 0.00542 0.00543 0.00115 Item Value Threshold Converged? Maximum Force 0.002726 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.051839 0.001800 NO RMS Displacement 0.014016 0.001200 NO Predicted change in Energy=-8.414609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001561 0.020234 -0.000211 2 6 0 -0.000494 0.006210 1.480444 3 6 0 1.226560 -0.008773 2.155662 4 6 0 1.269257 -0.022007 3.542945 5 6 0 0.087375 -0.017885 4.278838 6 6 0 -1.138276 -0.000194 3.618398 7 6 0 -1.183205 0.011062 2.230977 8 1 0 -2.146541 0.033228 1.739900 9 1 0 -2.060789 0.007352 4.185823 10 1 0 0.120157 -0.026869 5.361695 11 1 0 2.225314 -0.035485 4.051845 12 1 0 2.140964 -0.010743 1.578446 13 8 0 1.142641 0.131484 -0.591078 14 6 0 -1.166849 -0.096827 -0.774756 15 6 0 -1.051966 -0.079949 -2.174055 16 8 0 0.117936 0.033752 -2.711734 17 6 0 -2.208858 -0.204413 -3.089831 18 6 0 -3.531781 -0.212934 -2.629468 19 6 0 -4.588567 -0.329267 -3.522079 20 6 0 -4.342032 -0.440342 -4.887947 21 6 0 -3.031102 -0.432155 -5.356772 22 6 0 -1.973107 -0.313942 -4.466142 23 1 0 -0.952751 -0.305808 -4.824088 24 1 0 -2.833903 -0.518010 -6.418350 25 1 0 -5.168247 -0.531253 -5.582812 26 1 0 -5.606510 -0.330823 -3.152149 27 1 0 -3.747761 -0.119490 -1.573872 28 1 0 -2.125792 -0.220833 -0.305679 29 1 0 0.832852 0.108939 -1.750498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480722 0.000000 3 C 2.481313 1.400645 0.000000 4 C 3.764402 2.422184 1.388003 0.000000 5 C 4.280143 2.799877 2.409502 1.392265 0.000000 6 C 3.793003 2.421867 2.780669 2.408813 1.392377 7 C 2.524791 1.400761 2.411024 2.781533 2.410176 8 H 2.762081 2.161843 3.398887 3.862861 3.382188 9 H 4.665133 3.400573 3.863739 3.391660 2.150324 10 H 5.363494 3.883267 3.391622 2.151349 1.083390 11 H 4.623985 3.401185 2.143299 1.083146 2.150028 12 H 2.661491 2.143766 1.081350 2.149246 3.392551 13 O 1.292555 2.369315 2.751599 4.138809 4.985176 14 C 1.404108 2.541049 3.784642 4.958100 5.207507 15 C 2.416399 3.803732 4.893179 6.170537 6.552997 16 O 2.714189 4.193941 4.992235 6.360005 6.990830 17 C 3.803732 5.080221 6.273402 7.491614 7.720412 18 C 4.407926 5.423042 6.751368 7.822091 7.801348 19 C 5.793645 6.796189 8.133583 9.182759 9.100313 20 C 6.552997 7.720412 8.989322 10.136149 10.189606 21 C 6.170537 7.491614 8.645439 9.892739 10.136149 22 C 4.893179 6.273402 7.360658 8.645439 8.989322 23 H 4.927561 6.383672 7.318097 8.661704 9.166680 24 H 7.035934 8.407969 9.500546 10.784681 11.100172 25 H 7.626546 8.768359 10.052389 11.179456 11.186476 26 H 6.439984 7.280241 8.658373 9.601865 9.366846 27 H 4.065704 4.835976 6.218164 7.166714 6.998058 28 H 2.159578 2.785439 4.164305 5.135932 5.094810 29 H 1.941036 3.338264 3.927716 5.313016 6.076571 6 7 8 9 10 6 C 0.000000 7 C 1.388194 0.000000 8 H 2.132245 1.081509 0.000000 9 H 1.083078 2.142800 2.447563 0.000000 10 H 2.150220 3.391399 4.273046 2.477977 0.000000 11 H 3.391586 3.864677 4.946000 4.288410 2.479408 12 H 3.861986 3.387680 4.290769 4.945045 4.289160 13 O 4.789531 3.658969 4.032596 5.752926 6.042024 14 C 4.394310 3.007713 2.701890 5.041561 6.270352 15 C 5.793645 4.407926 4.065704 6.439984 7.626546 16 O 6.453665 5.111152 4.994488 7.233522 8.073657 17 C 6.796189 5.423042 4.835976 7.280241 8.768359 18 C 6.694024 5.402769 4.590302 6.975711 8.788058 19 C 7.937204 6.694024 5.812342 8.118789 10.059073 20 C 9.100313 7.801348 6.998058 9.366846 11.186476 21 C 9.182759 7.822091 7.166714 9.601865 11.179456 22 C 8.133583 6.751368 6.218164 8.658373 10.052389 23 H 8.450053 7.065937 6.680271 9.083189 10.245931 24 H 10.192134 8.821314 8.205692 10.645290 12.154717 25 H 10.059073 8.788058 7.941754 10.265117 12.165683 26 H 8.118789 6.975711 6.003004 8.156736 10.265117 27 H 5.812342 4.590302 3.683520 6.003004 7.941754 28 H 4.052437 2.716039 2.061400 4.497764 6.099265 29 H 5.720341 4.463879 4.589706 6.604801 7.149103 11 12 13 14 15 11 H 0.000000 12 H 2.474961 0.000000 13 O 4.770408 2.392428 0.000000 14 C 5.899713 4.060369 2.328005 0.000000 15 C 7.035934 4.927561 2.714189 1.404108 0.000000 16 O 7.084620 4.743444 2.357277 2.328005 1.292555 17 C 8.407969 6.383672 4.193941 2.541049 1.480722 18 C 8.821314 7.065937 5.111152 3.007713 2.524791 19 C 10.192134 8.450053 6.453665 4.394310 3.793003 20 C 11.100172 9.166680 6.990830 5.207507 4.280143 21 C 10.784681 8.661704 6.360005 4.958100 3.764402 22 C 9.500546 7.318097 4.992235 3.784642 2.481313 23 H 9.431615 7.116922 4.743444 4.060369 2.661491 24 H 11.638448 9.431615 7.084620 5.899713 4.623985 25 H 12.154717 10.245931 8.073657 6.270352 5.363494 26 H 10.645290 9.083189 7.233522 5.041561 4.665133 27 H 8.205692 6.680271 4.994488 2.701890 2.762081 28 H 6.160721 4.668969 3.299732 1.074701 2.159578 29 H 5.968835 3.578736 1.200305 2.234551 1.941036 16 17 18 19 20 16 O 0.000000 17 C 2.369315 0.000000 18 C 3.658969 1.400761 0.000000 19 C 4.789531 2.421867 1.388194 0.000000 20 C 4.985176 2.799877 2.410176 1.392377 0.000000 21 C 4.138809 2.422184 2.781533 2.408813 1.392265 22 C 2.751599 1.400645 2.411024 2.780669 2.409502 23 H 2.392428 2.143766 3.387680 3.861986 3.392551 24 H 4.770408 3.401185 3.864677 3.391586 2.150028 25 H 6.042024 3.883267 3.391399 2.150220 1.083390 26 H 5.752926 3.400573 2.142800 1.083078 2.150324 27 H 4.032596 2.161843 1.081509 2.132245 3.382188 28 H 3.299732 2.785439 2.716039 4.052437 5.094810 29 H 1.200305 3.338264 4.463879 5.720341 6.076571 21 22 23 24 25 21 C 0.000000 22 C 1.388003 0.000000 23 H 2.149246 1.081350 0.000000 24 H 1.083146 2.143299 2.474961 0.000000 25 H 2.151349 3.391622 4.289160 2.479408 0.000000 26 H 3.391660 3.863739 4.945045 4.288410 2.477977 27 H 3.862861 3.398887 4.290769 4.946000 4.273046 28 H 5.135932 4.164305 4.668969 6.160721 6.099265 29 H 5.313016 3.927716 3.578736 5.968835 7.149103 26 27 28 29 26 H 0.000000 27 H 2.447563 0.000000 28 H 4.497764 2.061400 0.000000 29 H 6.604801 4.589706 3.309053 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728368 -0.050583 -1.208199 2 6 0 0.082665 -0.010370 -2.540110 3 6 0 0.890093 0.088468 -3.680329 4 6 0 0.322575 0.128686 -4.946369 5 6 0 -1.060435 0.068262 -5.094803 6 6 0 -1.872927 -0.032935 -3.968602 7 6 0 -1.307445 -0.071311 -2.701384 8 1 0 -1.957898 -0.158601 -1.841760 9 1 0 -2.949192 -0.084542 -4.078368 10 1 0 -1.503844 0.098279 -6.082842 11 1 0 0.959102 0.207192 -5.819224 12 1 0 1.963594 0.133862 -3.558461 13 8 0 2.019440 -0.104963 -1.178638 14 6 0 0.013833 -0.015757 -0.000000 15 6 0 0.728368 -0.050583 1.208199 16 8 0 2.019440 -0.104963 1.178638 17 6 0 0.082665 -0.010370 2.540110 18 6 0 -1.307445 -0.071311 2.701384 19 6 0 -1.872927 -0.032935 3.968602 20 6 0 -1.060435 0.068262 5.094803 21 6 0 0.322575 0.128686 4.946369 22 6 0 0.890093 0.088468 3.680329 23 1 0 1.963594 0.133862 3.558461 24 1 0 0.959102 0.207192 5.819224 25 1 0 -1.503844 0.098279 6.082842 26 1 0 -2.949192 -0.084542 4.078368 27 1 0 -1.957898 -0.158601 1.841760 28 1 0 -1.058190 0.060068 0.000000 29 1 0 2.245899 -0.121106 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3881339 0.1995249 0.1746291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.4403998522 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.37D-06 NBF= 275 256 NBsUse= 528 1.00D-06 EigRej= 7.96D-07 NBFU= 274 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000052 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (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') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16314672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2180 1392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1537 644. Error on total polarization charges = 0.01693 SCF Done: E(RB3LYP) = -729.498864150 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000343840 -0.000980313 -0.000265259 2 6 -0.000039272 0.000117884 0.000162737 3 6 0.000089882 0.000080432 0.000038677 4 6 0.000195941 -0.000046934 0.000043729 5 6 -0.000012678 -0.000027082 -0.000029456 6 6 -0.000074534 0.000031802 0.000040426 7 6 -0.000187943 0.000048282 -0.000102951 8 1 -0.000072501 0.000024924 -0.000080283 9 1 -0.000067785 -0.000004502 -0.000028270 10 1 0.000041375 -0.000004075 0.000002542 11 1 0.000079574 -0.000012496 0.000010410 12 1 0.000065029 -0.000003695 0.000037052 13 8 -0.000301649 0.000977239 0.000064863 14 6 -0.000174428 0.000358731 0.000067752 15 6 0.000456696 -0.000969549 -0.000031701 16 8 -0.000273604 0.000979914 0.000122904 17 6 -0.000155961 0.000106755 -0.000078753 18 6 -0.000038134 0.000062570 0.000207083 19 6 -0.000079130 0.000031364 0.000030914 20 6 0.000016127 -0.000024334 0.000030159 21 6 0.000089380 -0.000057097 -0.000176802 22 6 0.000022764 0.000074030 -0.000100227 23 1 0.000011606 -0.000008791 -0.000073507 24 1 0.000041809 -0.000016098 -0.000067745 25 1 0.000023897 -0.000005742 -0.000033629 26 1 -0.000019894 0.000000066 0.000070841 27 1 0.000016792 0.000033440 0.000104512 28 1 -0.000138962 0.000193773 0.000058217 29 1 0.000141764 -0.000960497 -0.000024235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980313 RMS 0.000261462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274220 RMS 0.000098137 Search for a saddle point. Step number 2 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00022 0.00962 0.01012 0.01733 0.01735 Eigenvalues --- 0.01772 0.01966 0.02062 0.02070 0.02101 Eigenvalues --- 0.02134 0.02138 0.02149 0.02158 0.02160 Eigenvalues --- 0.02172 0.02181 0.02186 0.02187 0.02204 Eigenvalues --- 0.02204 0.02210 0.02212 0.02250 0.02445 Eigenvalues --- 0.02737 0.15993 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.21032 0.21191 0.22000 Eigenvalues --- 0.22000 0.22000 0.22080 0.23425 0.23473 Eigenvalues --- 0.23594 0.24657 0.24759 0.24997 0.24998 Eigenvalues --- 0.25000 0.25195 0.34408 0.34425 0.35336 Eigenvalues --- 0.35356 0.35480 0.35482 0.35501 0.35554 Eigenvalues --- 0.35564 0.35565 0.35695 0.35703 0.36353 Eigenvalues --- 0.41726 0.41726 0.42345 0.42346 0.42735 Eigenvalues --- 0.44044 0.45624 0.45704 0.45961 0.46257 Eigenvalues --- 0.46831 0.46832 0.47599 0.47603 0.64115 Eigenvalues --- 0.68966 Eigenvectors required to have negative eigenvalues: D46 D35 D9 D36 D37 1 -0.65463 0.65463 -0.11577 0.11577 0.09954 D7 D44 D2 D45 D1 1 -0.09954 -0.09785 0.09785 -0.09080 0.09080 RFO step: Lambda0=2.749681301D-04 Lambda=-2.18784377D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00760610 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 ClnCor: largest displacement from symmetrization is 1.10D-10 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79816 0.00009 0.00000 0.00025 0.00025 2.79841 R2 2.44258 -0.00019 0.00000 -0.00029 -0.00029 2.44229 R3 2.65338 0.00003 0.00000 0.00007 0.00007 2.65345 R4 2.64684 0.00023 0.00000 0.00045 0.00045 2.64729 R5 2.64705 0.00006 0.00000 0.00011 0.00011 2.64717 R6 2.62294 -0.00000 0.00000 -0.00001 -0.00001 2.62294 R7 2.04346 0.00004 0.00000 0.00007 0.00007 2.04352 R8 2.63100 0.00015 0.00000 0.00028 0.00028 2.63128 R9 2.04685 0.00008 0.00000 0.00015 0.00015 2.04700 R10 2.63121 0.00022 0.00000 0.00042 0.00042 2.63163 R11 2.04731 0.00000 0.00000 0.00001 0.00001 2.04732 R12 2.62331 0.00005 0.00000 0.00009 0.00009 2.62340 R13 2.04672 0.00004 0.00000 0.00009 0.00009 2.04681 R14 2.04376 0.00010 0.00000 0.00022 0.00022 2.04397 R15 2.26825 -0.00001 0.00000 -0.00005 -0.00005 2.26820 R16 2.65338 0.00003 0.00000 0.00007 0.00007 2.65345 R17 2.03089 0.00013 0.00000 0.00028 0.00028 2.03117 R18 2.44258 -0.00019 0.00000 -0.00029 -0.00029 2.44229 R19 2.79816 0.00009 0.00000 0.00025 0.00025 2.79841 R20 2.26825 -0.00001 0.00000 -0.00005 -0.00005 2.26820 R21 2.64705 0.00006 0.00000 0.00011 0.00011 2.64717 R22 2.64684 0.00023 0.00000 0.00045 0.00045 2.64729 R23 2.62331 0.00005 0.00000 0.00009 0.00009 2.62340 R24 2.04376 0.00010 0.00000 0.00022 0.00022 2.04397 R25 2.63121 0.00022 0.00000 0.00042 0.00042 2.63163 R26 2.04672 0.00004 0.00000 0.00009 0.00009 2.04681 R27 2.63100 0.00015 0.00000 0.00028 0.00028 2.63128 R28 2.04731 0.00000 0.00000 0.00001 0.00001 2.04732 R29 2.62294 -0.00000 0.00000 -0.00001 -0.00001 2.62294 R30 2.04685 0.00008 0.00000 0.00015 0.00015 2.04700 R31 2.04346 0.00004 0.00000 0.00007 0.00007 2.04352 A1 2.04574 0.00013 0.00000 0.00053 0.00052 2.04626 A2 2.15485 -0.00018 0.00000 -0.00070 -0.00071 2.15414 A3 2.08251 0.00006 0.00000 0.00028 0.00026 2.08277 A4 2.07463 0.00013 0.00000 0.00052 0.00052 2.07515 A5 2.13547 -0.00027 0.00000 -0.00108 -0.00108 2.13439 A6 2.07308 0.00015 0.00000 0.00056 0.00056 2.07365 A7 2.10468 -0.00002 0.00000 -0.00009 -0.00009 2.10458 A8 2.07545 0.00008 0.00000 0.00041 0.00041 2.07586 A9 2.10306 -0.00006 0.00000 -0.00032 -0.00032 2.10274 A10 2.09687 -0.00011 0.00000 -0.00045 -0.00045 2.09642 A11 2.09077 0.00003 0.00000 0.00007 0.00007 2.09084 A12 2.09554 0.00008 0.00000 0.00038 0.00038 2.09592 A13 2.09044 0.00012 0.00000 0.00051 0.00051 2.09095 A14 2.09738 -0.00010 0.00000 -0.00049 -0.00049 2.09690 A15 2.09536 -0.00002 0.00000 -0.00002 -0.00002 2.09533 A16 2.09746 -0.00002 0.00000 -0.00007 -0.00007 2.09739 A17 2.09595 0.00007 0.00000 0.00035 0.00035 2.09631 A18 2.08977 -0.00005 0.00000 -0.00028 -0.00028 2.08948 A19 2.10383 -0.00011 0.00000 -0.00046 -0.00046 2.10337 A20 2.10465 0.00002 0.00000 -0.00006 -0.00006 2.10459 A21 2.07466 0.00010 0.00000 0.00052 0.00052 2.07518 A22 1.78388 0.00001 0.00000 -0.00004 -0.00005 1.78383 A23 2.07240 -0.00010 0.00000 -0.00039 -0.00040 2.07200 A24 2.10525 0.00005 0.00000 0.00018 0.00019 2.10544 A25 2.10525 0.00005 0.00000 0.00018 0.00019 2.10544 A26 2.08251 0.00006 0.00000 0.00028 0.00026 2.08277 A27 2.15485 -0.00018 0.00000 -0.00070 -0.00071 2.15414 A28 2.04574 0.00013 0.00000 0.00053 0.00052 2.04626 A29 1.78388 0.00001 0.00000 -0.00004 -0.00005 1.78383 A30 2.13547 -0.00027 0.00000 -0.00108 -0.00108 2.13439 A31 2.07463 0.00013 0.00000 0.00052 0.00052 2.07515 A32 2.07308 0.00015 0.00000 0.00056 0.00056 2.07365 A33 2.10383 -0.00011 0.00000 -0.00046 -0.00046 2.10337 A34 2.10465 0.00002 0.00000 -0.00006 -0.00006 2.10459 A35 2.07466 0.00010 0.00000 0.00052 0.00052 2.07518 A36 2.09746 -0.00002 0.00000 -0.00007 -0.00007 2.09739 A37 2.08977 -0.00005 0.00000 -0.00028 -0.00028 2.08948 A38 2.09595 0.00007 0.00000 0.00035 0.00035 2.09631 A39 2.09044 0.00012 0.00000 0.00051 0.00051 2.09095 A40 2.09536 -0.00002 0.00000 -0.00002 -0.00002 2.09533 A41 2.09738 -0.00010 0.00000 -0.00049 -0.00049 2.09690 A42 2.09687 -0.00011 0.00000 -0.00045 -0.00045 2.09642 A43 2.09554 0.00008 0.00000 0.00038 0.00038 2.09592 A44 2.09077 0.00003 0.00000 0.00007 0.00007 2.09084 A45 2.10468 -0.00002 0.00000 -0.00009 -0.00009 2.10458 A46 2.07545 0.00008 0.00000 0.00041 0.00041 2.07586 A47 2.10306 -0.00006 0.00000 -0.00032 -0.00032 2.10274 A48 2.76101 -0.00003 0.00000 -0.00017 -0.00019 2.76082 D1 -0.09904 -0.00019 0.00000 -0.01372 -0.01372 -0.11276 D2 3.03945 -0.00019 0.00000 -0.01419 -0.01419 3.02526 D3 3.02820 0.00007 0.00000 -0.00477 -0.00477 3.02343 D4 -0.11650 0.00007 0.00000 -0.00524 -0.00524 -0.12175 D5 3.13734 0.00010 0.00000 0.00556 0.00556 -3.14028 D6 0.00949 -0.00014 0.00000 -0.00299 -0.00300 0.00649 D7 -3.13452 -0.00005 0.00000 0.00205 0.00205 -3.13247 D8 -0.01839 -0.00004 0.00000 0.00089 0.00089 -0.01750 D9 -0.00757 0.00021 0.00000 0.01118 0.01118 0.00360 D10 3.10855 0.00022 0.00000 0.01002 0.01002 3.11858 D11 3.14143 0.00005 0.00000 0.00142 0.00142 -3.14034 D12 -0.00109 0.00001 0.00000 0.00136 0.00136 0.00027 D13 0.00283 0.00005 0.00000 0.00188 0.00188 0.00471 D14 -3.13969 0.00001 0.00000 0.00182 0.00182 -3.13787 D15 -3.13965 -0.00003 0.00000 -0.00101 -0.00101 -3.14065 D16 -0.00836 -0.00002 0.00000 -0.00125 -0.00125 -0.00961 D17 -0.00116 -0.00002 0.00000 -0.00148 -0.00148 -0.00264 D18 3.13013 -0.00002 0.00000 -0.00172 -0.00172 3.12841 D19 -0.00217 -0.00003 0.00000 -0.00103 -0.00103 -0.00320 D20 3.13950 -0.00003 0.00000 -0.00097 -0.00097 3.13853 D21 3.14036 0.00001 0.00000 -0.00096 -0.00096 3.13940 D22 -0.00115 0.00001 0.00000 -0.00091 -0.00091 -0.00206 D23 -0.00020 -0.00000 0.00000 -0.00026 -0.00026 -0.00046 D24 -3.14016 0.00001 0.00000 -0.00028 -0.00028 -3.14044 D25 3.14131 -0.00000 0.00000 -0.00031 -0.00031 3.14100 D26 0.00135 0.00000 0.00000 -0.00034 -0.00034 0.00102 D27 0.00187 0.00002 0.00000 0.00066 0.00066 0.00253 D28 -3.13704 0.00001 0.00000 0.00072 0.00072 -3.13633 D29 -3.14136 0.00002 0.00000 0.00068 0.00068 -3.14068 D30 0.00292 -0.00000 0.00000 0.00074 0.00074 0.00366 D31 -0.00118 -0.00001 0.00000 0.00022 0.00022 -0.00095 D32 -3.13264 -0.00001 0.00000 0.00047 0.00047 -3.13218 D33 3.13774 0.00001 0.00000 0.00017 0.00017 3.13791 D34 0.00628 0.00001 0.00000 0.00041 0.00041 0.00669 D35 -0.02973 0.00020 0.00000 -0.01426 -0.01426 -0.04400 D36 0.00757 -0.00021 0.00000 -0.01118 -0.01118 -0.00360 D37 3.13452 0.00005 0.00000 -0.00205 -0.00205 3.13247 D38 -3.10855 -0.00022 0.00000 -0.01002 -0.01002 -3.11858 D39 0.01839 0.00004 0.00000 -0.00089 -0.00089 0.01750 D40 -0.00949 0.00014 0.00000 0.00299 0.00300 -0.00649 D41 -3.13734 -0.00010 0.00000 -0.00556 -0.00556 3.14028 D42 0.11650 -0.00007 0.00000 0.00524 0.00524 0.12175 D43 -3.02820 -0.00007 0.00000 0.00477 0.00477 -3.02343 D44 -3.03945 0.00019 0.00000 0.01419 0.01419 -3.02526 D45 0.09904 0.00019 0.00000 0.01372 0.01372 0.11276 D46 0.02973 -0.00020 0.00000 0.01426 0.01426 0.04400 D47 3.13965 0.00003 0.00000 0.00101 0.00101 3.14065 D48 0.00836 0.00002 0.00000 0.00125 0.00125 0.00961 D49 0.00116 0.00002 0.00000 0.00148 0.00148 0.00264 D50 -3.13013 0.00002 0.00000 0.00172 0.00172 -3.12841 D51 -3.14143 -0.00005 0.00000 -0.00142 -0.00142 3.14034 D52 0.00109 -0.00001 0.00000 -0.00136 -0.00136 -0.00027 D53 -0.00283 -0.00005 0.00000 -0.00188 -0.00188 -0.00471 D54 3.13969 -0.00001 0.00000 -0.00182 -0.00182 3.13787 D55 0.00118 0.00001 0.00000 -0.00022 -0.00022 0.00095 D56 -3.13774 -0.00001 0.00000 -0.00017 -0.00017 -3.13791 D57 3.13264 0.00001 0.00000 -0.00047 -0.00047 3.13218 D58 -0.00628 -0.00001 0.00000 -0.00041 -0.00041 -0.00669 D59 -0.00187 -0.00002 0.00000 -0.00066 -0.00066 -0.00253 D60 3.14136 -0.00002 0.00000 -0.00068 -0.00068 3.14068 D61 3.13704 -0.00001 0.00000 -0.00072 -0.00072 3.13633 D62 -0.00292 0.00000 0.00000 -0.00074 -0.00074 -0.00366 D63 0.00020 0.00000 0.00000 0.00026 0.00026 0.00046 D64 -3.14131 0.00000 0.00000 0.00031 0.00031 -3.14100 D65 3.14016 -0.00001 0.00000 0.00028 0.00028 3.14044 D66 -0.00135 -0.00000 0.00000 0.00034 0.00034 -0.00102 D67 0.00217 0.00003 0.00000 0.00103 0.00103 0.00320 D68 -3.14036 -0.00001 0.00000 0.00096 0.00096 -3.13940 D69 -3.13950 0.00003 0.00000 0.00097 0.00097 -3.13853 D70 0.00115 -0.00001 0.00000 0.00091 0.00091 0.00206 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.038947 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-7.031031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000286 0.023310 -0.001096 2 6 0 0.000291 0.006826 1.479666 3 6 0 1.226938 -0.014000 2.155962 4 6 0 1.268311 -0.031389 3.543235 5 6 0 0.085327 -0.024410 4.277619 6 6 0 -1.139864 0.000627 3.616100 7 6 0 -1.183468 0.015567 2.228623 8 1 0 -2.146074 0.043875 1.736181 9 1 0 -2.063050 0.011091 4.182472 10 1 0 0.117118 -0.036896 5.360473 11 1 0 2.223872 -0.050282 4.053059 12 1 0 2.142078 -0.017258 1.579851 13 8 0 1.142571 0.146796 -0.591804 14 6 0 -1.165775 -0.093615 -0.775423 15 6 0 -1.050592 -0.076864 -2.174735 16 8 0 0.117908 0.049069 -2.712373 17 6 0 -2.207784 -0.203770 -3.090010 18 6 0 -3.530266 -0.208260 -2.628142 19 6 0 -4.587786 -0.328220 -3.519476 20 6 0 -4.342117 -0.446679 -4.885105 21 6 0 -3.031579 -0.441492 -5.355512 22 6 0 -1.972918 -0.319188 -4.466233 23 1 0 -0.952923 -0.312445 -4.825343 24 1 0 -2.835216 -0.532794 -6.416870 25 1 0 -5.168821 -0.541045 -5.578931 26 1 0 -5.605429 -0.326765 -3.148586 27 1 0 -3.744946 -0.108618 -1.572731 28 1 0 -2.124748 -0.218462 -0.306292 29 1 0 0.832190 0.129549 -1.751128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480854 0.000000 3 C 2.482009 1.400883 0.000000 4 C 3.764918 2.422323 1.387999 0.000000 5 C 4.279837 2.799419 2.409318 1.392415 0.000000 6 C 3.792526 2.421640 2.781001 2.409489 1.392597 7 C 2.524208 1.400821 2.411683 2.782379 2.410358 8 H 2.760971 2.161956 3.399526 3.863823 3.382708 9 H 4.664481 3.400375 3.864116 3.392402 2.150776 10 H 5.363192 3.882811 3.391329 2.151192 1.083393 11 H 4.624767 3.401459 2.143402 1.083225 2.150459 12 H 2.662848 2.144264 1.081386 2.149080 3.392378 13 O 1.292404 2.369680 2.753759 4.140786 4.985815 14 C 1.404144 2.540714 3.784764 4.957767 5.206081 15 C 2.416171 3.803420 4.893468 6.170458 6.551788 16 O 2.713974 4.193902 4.993457 6.361016 6.990454 17 C 3.803420 5.079556 6.273241 7.490854 7.718321 18 C 4.406331 5.420811 6.749547 7.819432 7.797169 19 C 5.792041 6.793684 8.131442 9.179535 9.095327 20 C 6.551788 7.718321 8.987670 10.133423 10.185091 21 C 6.170458 7.490854 8.645228 9.891660 10.133423 22 C 4.893468 6.273241 7.361092 8.645228 8.987670 23 H 4.928854 6.384645 7.319800 8.662907 9.166506 24 H 7.036209 8.407531 9.500721 10.783971 11.097753 25 H 7.625254 8.766053 10.050477 11.176329 11.181438 26 H 6.437925 7.277094 8.655478 9.597709 9.360803 27 H 4.063240 4.832935 6.215444 7.163227 6.993188 28 H 2.159847 2.784995 4.163929 5.134852 5.092576 29 H 1.940854 3.338435 3.929604 5.314732 6.076783 6 7 8 9 10 6 C 0.000000 7 C 1.388242 0.000000 8 H 2.132703 1.081623 0.000000 9 H 1.083125 2.142710 2.447918 0.000000 10 H 2.150407 3.391572 4.273646 2.478533 0.000000 11 H 3.392381 3.865601 4.947041 4.289314 2.479500 12 H 3.862353 3.388398 4.291436 4.945456 4.288817 13 O 4.789293 3.658208 4.030545 5.752228 6.042756 14 C 4.392611 3.006082 2.699639 5.039523 6.268832 15 C 5.792041 4.406331 4.063240 6.437925 7.625254 16 O 6.452434 5.109613 4.991521 7.231660 8.073304 17 C 6.793684 5.420811 4.832935 7.277094 8.766053 18 C 6.689411 5.398678 4.585508 6.970316 8.783550 19 C 7.931756 6.689411 5.807095 8.112301 10.053581 20 C 9.095327 7.797169 6.993188 9.360803 11.181438 21 C 9.179535 7.819432 7.163227 9.597709 11.176329 22 C 8.131442 6.749547 6.215444 8.655478 10.050477 23 H 8.449314 7.065350 6.678635 9.081728 10.245572 24 H 10.189173 8.818930 8.202421 10.641339 12.151872 25 H 10.053581 8.783550 7.936624 10.258443 12.160012 26 H 8.112301 6.970316 5.997121 8.149049 10.258443 27 H 5.807095 4.585508 3.678118 5.997121 7.936624 28 H 4.050081 2.714143 2.059363 4.495053 6.096816 29 H 5.719506 4.462543 4.586799 6.603336 7.149399 11 12 13 14 15 11 H 0.000000 12 H 2.474781 0.000000 13 O 4.773134 2.396250 0.000000 14 C 5.899647 4.061408 2.328084 0.000000 15 C 7.036209 4.928854 2.713974 1.404144 0.000000 16 O 7.086327 4.746035 2.357180 2.328084 1.292404 17 C 8.407531 6.384645 4.193902 2.540714 1.480854 18 C 8.818930 7.065350 5.109613 3.006082 2.524208 19 C 10.189173 8.449314 6.452434 4.392611 3.792526 20 C 11.097753 9.166506 6.990454 5.206081 4.279837 21 C 10.783971 8.662907 6.361016 4.957767 3.764918 22 C 9.500721 7.319800 4.993457 3.784764 2.482009 23 H 9.433280 7.119878 4.746035 4.061408 2.662848 24 H 11.638153 9.433280 7.086327 5.899647 4.624767 25 H 12.151872 10.245572 8.073304 6.268832 5.363192 26 H 10.641339 9.081728 7.231660 5.039523 4.664481 27 H 8.202421 6.678635 4.991521 2.699639 2.760971 28 H 6.159767 4.669457 3.300047 1.074849 2.159847 29 H 5.971408 3.582287 1.200278 2.234651 1.940854 16 17 18 19 20 16 O 0.000000 17 C 2.369680 0.000000 18 C 3.658208 1.400821 0.000000 19 C 4.789293 2.421640 1.388242 0.000000 20 C 4.985815 2.799419 2.410358 1.392597 0.000000 21 C 4.140786 2.422323 2.782379 2.409489 1.392415 22 C 2.753759 1.400883 2.411683 2.781001 2.409318 23 H 2.396250 2.144264 3.388398 3.862353 3.392378 24 H 4.773134 3.401459 3.865601 3.392381 2.150459 25 H 6.042756 3.882811 3.391572 2.150407 1.083393 26 H 5.752228 3.400375 2.142710 1.083125 2.150776 27 H 4.030545 2.161956 1.081623 2.132703 3.382708 28 H 3.300047 2.784995 2.714143 4.050081 5.092576 29 H 1.200278 3.338435 4.462543 5.719506 6.076783 21 22 23 24 25 21 C 0.000000 22 C 1.387999 0.000000 23 H 2.149080 1.081386 0.000000 24 H 1.083225 2.143402 2.474781 0.000000 25 H 2.151192 3.391329 4.288817 2.479500 0.000000 26 H 3.392402 3.864116 4.945456 4.289314 2.478533 27 H 3.863823 3.399526 4.291436 4.947041 4.273646 28 H 5.134852 4.163929 4.669457 6.159767 6.096816 29 H 5.314732 3.929604 3.582287 5.971408 7.149399 26 27 28 29 26 H 0.000000 27 H 2.447918 0.000000 28 H 4.495053 2.059363 0.000000 29 H 6.603336 4.586799 3.309403 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.729938 -0.051273 -1.208086 2 6 0 0.083557 -0.009848 -2.539778 3 6 0 0.889688 0.096335 -3.680546 4 6 0 0.320715 0.139550 -4.945830 5 6 0 -1.062376 0.073579 -5.092545 6 6 0 -1.873448 -0.036470 -3.965878 7 6 0 -1.306507 -0.077379 -2.699339 8 1 0 -1.955254 -0.172003 -1.839059 9 1 0 -2.949622 -0.093074 -4.074525 10 1 0 -1.506895 0.106196 -6.080006 11 1 0 0.955991 0.224644 -5.819076 12 1 0 1.963220 0.145098 -3.559939 13 8 0 2.020407 -0.115513 -1.178590 14 6 0 0.015069 -0.017937 0.000000 15 6 0 0.729938 -0.051273 1.208086 16 8 0 2.020407 -0.115513 1.178590 17 6 0 0.083557 -0.009848 2.539778 18 6 0 -1.306507 -0.077379 2.699339 19 6 0 -1.873448 -0.036470 3.965878 20 6 0 -1.062376 0.073579 5.092545 21 6 0 0.320715 0.139550 4.945830 22 6 0 0.889688 0.096335 3.680546 23 1 0 1.963220 0.145098 3.559939 24 1 0 0.955991 0.224644 5.819076 25 1 0 -1.506895 0.106196 6.080006 26 1 0 -2.949622 -0.093074 4.074525 27 1 0 -1.955254 -0.172003 1.839059 28 1 0 -1.057185 0.056708 -0.000000 29 1 0 2.246570 -0.136550 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3863041 0.1996309 0.1747135 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.4514458823 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.38D-06 NBF= 275 256 NBsUse= 528 1.00D-06 EigRej= 8.25D-07 NBFU= 274 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000056 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16426800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1671 197. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1927 398. Error on total polarization charges = 0.01693 SCF Done: E(RB3LYP) = -729.498865996 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000056527 0.000431552 -0.000093539 2 6 0.000052526 -0.000067019 0.000077674 3 6 -0.000056872 0.000047681 -0.000064857 4 6 0.000010321 -0.000014072 0.000021275 5 6 -0.000041161 -0.000054307 -0.000028691 6 6 0.000040761 0.000078306 0.000049525 7 6 -0.000027222 -0.000065097 -0.000022330 8 1 0.000005810 -0.000006054 0.000000047 9 1 -0.000008271 0.000003159 0.000003259 10 1 0.000006858 0.000006167 0.000008383 11 1 0.000007956 0.000000480 0.000006100 12 1 0.000025300 -0.000046803 -0.000012377 13 8 -0.000156526 0.000575998 0.000094563 14 6 -0.000044679 -0.000334227 0.000036992 15 6 0.000092768 0.000435008 -0.000018536 16 8 -0.000192093 0.000572606 0.000020956 17 6 -0.000025660 -0.000074476 -0.000084135 18 6 0.000002878 -0.000062227 0.000039961 19 6 -0.000016201 0.000072873 -0.000068360 20 6 -0.000001208 -0.000050496 0.000053993 21 6 -0.000009712 -0.000015983 -0.000020184 22 6 0.000013629 0.000054405 0.000081048 23 1 0.000027106 -0.000046631 -0.000008639 24 1 0.000000161 -0.000000264 -0.000010032 25 1 -0.000002513 0.000005273 -0.000011010 26 1 -0.000007808 0.000003203 0.000004217 27 1 0.000003795 -0.000006247 -0.000004121 28 1 0.000032726 -0.000133945 -0.000009640 29 1 0.000210804 -0.001308859 -0.000041541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308859 RMS 0.000189280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261080 RMS 0.000050483 Search for a saddle point. Step number 3 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00044 0.00910 0.01012 0.01735 0.01738 Eigenvalues --- 0.01772 0.01962 0.02061 0.02070 0.02134 Eigenvalues --- 0.02136 0.02148 0.02149 0.02158 0.02160 Eigenvalues --- 0.02181 0.02185 0.02187 0.02200 0.02204 Eigenvalues --- 0.02209 0.02212 0.02235 0.02260 0.02445 Eigenvalues --- 0.03278 0.15993 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16068 0.21026 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22082 0.23429 0.23473 Eigenvalues --- 0.23603 0.24657 0.24759 0.24999 0.25000 Eigenvalues --- 0.25001 0.25261 0.34408 0.34430 0.35336 Eigenvalues --- 0.35357 0.35480 0.35483 0.35501 0.35552 Eigenvalues --- 0.35564 0.35565 0.35695 0.35709 0.36352 Eigenvalues --- 0.41726 0.41727 0.42345 0.42348 0.42742 Eigenvalues --- 0.44044 0.45624 0.45706 0.45961 0.46250 Eigenvalues --- 0.46831 0.46832 0.47599 0.47609 0.64115 Eigenvalues --- 0.68975 Eigenvectors required to have negative eigenvalues: D46 D35 D42 D4 D43 1 0.38374 -0.38374 0.32515 -0.32515 0.32415 D3 D2 D44 D45 D1 1 -0.32415 -0.23954 0.23954 0.23854 -0.23854 RFO step: Lambda0=4.524227581D-04 Lambda=-1.83323846D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01661662 RMS(Int)= 0.00005840 Iteration 2 RMS(Cart)= 0.00016766 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 1.14D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79841 0.00004 0.00000 0.00017 0.00017 2.79858 R2 2.44229 -0.00009 0.00000 -0.00021 -0.00021 2.44208 R3 2.65345 0.00004 0.00000 0.00013 0.00013 2.65358 R4 2.64729 -0.00005 0.00000 -0.00010 -0.00010 2.64719 R5 2.64717 0.00002 0.00000 0.00005 0.00005 2.64722 R6 2.62294 0.00002 0.00000 0.00006 0.00006 2.62299 R7 2.04352 0.00003 0.00000 0.00009 0.00009 2.04362 R8 2.63128 0.00001 0.00000 0.00005 0.00005 2.63133 R9 2.04700 0.00001 0.00000 0.00002 0.00002 2.04702 R10 2.63163 -0.00003 0.00000 -0.00004 -0.00004 2.63159 R11 2.04732 0.00001 0.00000 0.00003 0.00003 2.04734 R12 2.62340 0.00004 0.00000 0.00011 0.00011 2.62351 R13 2.04681 0.00001 0.00000 0.00003 0.00003 2.04684 R14 2.04397 -0.00001 0.00000 -0.00002 -0.00002 2.04395 R15 2.26820 0.00001 0.00000 0.00001 0.00001 2.26821 R16 2.65345 0.00004 0.00000 0.00013 0.00013 2.65358 R17 2.03117 -0.00002 0.00000 -0.00005 -0.00005 2.03112 R18 2.44229 -0.00009 0.00000 -0.00021 -0.00021 2.44208 R19 2.79841 0.00004 0.00000 0.00017 0.00017 2.79858 R20 2.26820 0.00001 0.00000 0.00001 0.00001 2.26821 R21 2.64717 0.00002 0.00000 0.00005 0.00005 2.64722 R22 2.64729 -0.00005 0.00000 -0.00010 -0.00010 2.64719 R23 2.62340 0.00004 0.00000 0.00011 0.00011 2.62351 R24 2.04397 -0.00001 0.00000 -0.00002 -0.00002 2.04395 R25 2.63163 -0.00003 0.00000 -0.00004 -0.00004 2.63159 R26 2.04681 0.00001 0.00000 0.00003 0.00003 2.04684 R27 2.63128 0.00001 0.00000 0.00005 0.00005 2.63133 R28 2.04732 0.00001 0.00000 0.00003 0.00003 2.04734 R29 2.62294 0.00002 0.00000 0.00006 0.00006 2.62299 R30 2.04700 0.00001 0.00000 0.00002 0.00002 2.04702 R31 2.04352 0.00003 0.00000 0.00009 0.00009 2.04362 A1 2.04626 -0.00008 0.00000 -0.00032 -0.00033 2.04593 A2 2.15414 0.00006 0.00000 0.00012 0.00012 2.15426 A3 2.08277 0.00002 0.00000 0.00016 0.00016 2.08292 A4 2.07515 -0.00007 0.00000 -0.00025 -0.00025 2.07490 A5 2.13439 0.00005 0.00000 0.00008 0.00008 2.13447 A6 2.07365 0.00002 0.00000 0.00017 0.00017 2.07381 A7 2.10458 -0.00000 0.00000 -0.00003 -0.00003 2.10455 A8 2.07586 0.00000 0.00000 0.00009 0.00009 2.07595 A9 2.10274 -0.00000 0.00000 -0.00005 -0.00005 2.10269 A10 2.09642 -0.00001 0.00000 -0.00009 -0.00009 2.09633 A11 2.09084 0.00000 0.00000 0.00004 0.00004 2.09089 A12 2.09592 0.00000 0.00000 0.00005 0.00005 2.09597 A13 2.09095 0.00001 0.00000 0.00012 0.00012 2.09107 A14 2.09690 -0.00001 0.00000 -0.00014 -0.00014 2.09676 A15 2.09533 0.00000 0.00000 0.00002 0.00002 2.09536 A16 2.09739 -0.00000 0.00000 -0.00002 -0.00002 2.09737 A17 2.09631 0.00000 0.00000 0.00005 0.00005 2.09636 A18 2.08948 -0.00000 0.00000 -0.00003 -0.00003 2.08946 A19 2.10337 -0.00002 0.00000 -0.00014 -0.00014 2.10323 A20 2.10459 0.00000 0.00000 -0.00004 -0.00004 2.10455 A21 2.07518 0.00001 0.00000 0.00017 0.00017 2.07534 A22 1.78383 0.00001 0.00000 0.00008 0.00008 1.78391 A23 2.07200 -0.00005 0.00000 -0.00027 -0.00027 2.07173 A24 2.10544 0.00002 0.00000 0.00014 0.00014 2.10558 A25 2.10544 0.00002 0.00000 0.00014 0.00014 2.10558 A26 2.08277 0.00002 0.00000 0.00016 0.00016 2.08292 A27 2.15414 0.00006 0.00000 0.00012 0.00012 2.15426 A28 2.04626 -0.00008 0.00000 -0.00032 -0.00033 2.04593 A29 1.78383 0.00001 0.00000 0.00008 0.00008 1.78391 A30 2.13439 0.00005 0.00000 0.00008 0.00008 2.13447 A31 2.07515 -0.00007 0.00000 -0.00025 -0.00025 2.07490 A32 2.07365 0.00002 0.00000 0.00017 0.00017 2.07381 A33 2.10337 -0.00002 0.00000 -0.00014 -0.00014 2.10323 A34 2.10459 0.00000 0.00000 -0.00004 -0.00004 2.10455 A35 2.07518 0.00001 0.00000 0.00017 0.00017 2.07534 A36 2.09739 -0.00000 0.00000 -0.00002 -0.00002 2.09737 A37 2.08948 -0.00000 0.00000 -0.00003 -0.00003 2.08946 A38 2.09631 0.00000 0.00000 0.00005 0.00005 2.09636 A39 2.09095 0.00001 0.00000 0.00012 0.00012 2.09107 A40 2.09533 0.00000 0.00000 0.00002 0.00002 2.09536 A41 2.09690 -0.00001 0.00000 -0.00014 -0.00014 2.09676 A42 2.09642 -0.00001 0.00000 -0.00009 -0.00009 2.09633 A43 2.09592 0.00000 0.00000 0.00005 0.00005 2.09597 A44 2.09084 0.00000 0.00000 0.00004 0.00004 2.09089 A45 2.10458 -0.00000 0.00000 -0.00003 -0.00003 2.10455 A46 2.07586 0.00000 0.00000 0.00009 0.00009 2.07595 A47 2.10274 -0.00000 0.00000 -0.00005 -0.00005 2.10269 A48 2.76082 -0.00002 0.00000 -0.00010 -0.00011 2.76071 D1 -0.11276 0.00003 0.00000 -0.01485 -0.01485 -0.12761 D2 3.02526 0.00004 0.00000 -0.01465 -0.01465 3.01061 D3 3.02343 -0.00012 0.00000 -0.02187 -0.02187 3.00156 D4 -0.12175 -0.00010 0.00000 -0.02166 -0.02166 -0.14341 D5 -3.14028 -0.00011 0.00000 -0.00592 -0.00592 3.13698 D6 0.00649 0.00002 0.00000 0.00080 0.00080 0.00729 D7 -3.13247 0.00001 0.00000 0.00307 0.00307 -3.12940 D8 -0.01750 0.00001 0.00000 0.00358 0.00358 -0.01392 D9 0.00360 -0.00014 0.00000 -0.00409 -0.00409 -0.00048 D10 3.11858 -0.00013 0.00000 -0.00358 -0.00358 3.11500 D11 -3.14034 0.00001 0.00000 0.00111 0.00111 -3.13922 D12 0.00027 -0.00002 0.00000 0.00033 0.00033 0.00060 D13 0.00471 0.00000 0.00000 0.00092 0.00092 0.00563 D14 -3.13787 -0.00003 0.00000 0.00013 0.00013 -3.13774 D15 -3.14065 0.00001 0.00000 0.00027 0.00027 -3.14038 D16 -0.00961 -0.00001 0.00000 -0.00130 -0.00130 -0.01091 D17 -0.00264 0.00002 0.00000 0.00047 0.00047 -0.00216 D18 3.12841 0.00000 0.00000 -0.00109 -0.00109 3.12732 D19 -0.00320 -0.00001 0.00000 -0.00114 -0.00114 -0.00434 D20 3.13853 -0.00001 0.00000 -0.00094 -0.00094 3.13759 D21 3.13940 0.00002 0.00000 -0.00034 -0.00034 3.13906 D22 -0.00206 0.00002 0.00000 -0.00014 -0.00014 -0.00220 D23 -0.00046 0.00000 0.00000 -0.00003 -0.00003 -0.00049 D24 -3.14044 0.00001 0.00000 0.00020 0.00020 -3.14024 D25 3.14100 -0.00000 0.00000 -0.00023 -0.00023 3.14077 D26 0.00102 0.00001 0.00000 -0.00000 -0.00000 0.00101 D27 0.00253 0.00002 0.00000 0.00142 0.00142 0.00394 D28 -3.13633 0.00000 0.00000 0.00075 0.00075 -3.13558 D29 -3.14068 0.00001 0.00000 0.00119 0.00119 -3.13949 D30 0.00366 -0.00001 0.00000 0.00052 0.00052 0.00418 D31 -0.00095 -0.00004 0.00000 -0.00164 -0.00164 -0.00260 D32 -3.13218 -0.00002 0.00000 -0.00010 -0.00010 -3.13227 D33 3.13791 -0.00002 0.00000 -0.00098 -0.00098 3.13693 D34 0.00669 0.00000 0.00000 0.00057 0.00057 0.00725 D35 -0.04400 0.00026 0.00000 0.00681 0.00681 -0.03719 D36 -0.00360 0.00014 0.00000 0.00409 0.00409 0.00048 D37 3.13247 -0.00001 0.00000 -0.00307 -0.00307 3.12940 D38 -3.11858 0.00013 0.00000 0.00358 0.00358 -3.11500 D39 0.01750 -0.00001 0.00000 -0.00358 -0.00358 0.01392 D40 -0.00649 -0.00002 0.00000 -0.00080 -0.00080 -0.00729 D41 3.14028 0.00011 0.00000 0.00592 0.00592 -3.13698 D42 0.12175 0.00010 0.00000 0.02166 0.02166 0.14341 D43 -3.02343 0.00012 0.00000 0.02187 0.02187 -3.00156 D44 -3.02526 -0.00004 0.00000 0.01465 0.01465 -3.01061 D45 0.11276 -0.00003 0.00000 0.01485 0.01485 0.12761 D46 0.04400 -0.00026 0.00000 -0.00681 -0.00681 0.03719 D47 3.14065 -0.00001 0.00000 -0.00027 -0.00027 3.14038 D48 0.00961 0.00001 0.00000 0.00130 0.00130 0.01091 D49 0.00264 -0.00002 0.00000 -0.00047 -0.00047 0.00216 D50 -3.12841 -0.00000 0.00000 0.00109 0.00109 -3.12732 D51 3.14034 -0.00001 0.00000 -0.00111 -0.00111 3.13922 D52 -0.00027 0.00002 0.00000 -0.00033 -0.00033 -0.00060 D53 -0.00471 -0.00000 0.00000 -0.00092 -0.00092 -0.00563 D54 3.13787 0.00003 0.00000 -0.00013 -0.00013 3.13774 D55 0.00095 0.00004 0.00000 0.00164 0.00164 0.00260 D56 -3.13791 0.00002 0.00000 0.00098 0.00098 -3.13693 D57 3.13218 0.00002 0.00000 0.00010 0.00010 3.13227 D58 -0.00669 -0.00000 0.00000 -0.00057 -0.00057 -0.00725 D59 -0.00253 -0.00002 0.00000 -0.00142 -0.00142 -0.00394 D60 3.14068 -0.00001 0.00000 -0.00119 -0.00119 3.13949 D61 3.13633 -0.00000 0.00000 -0.00075 -0.00075 3.13558 D62 -0.00366 0.00001 0.00000 -0.00052 -0.00052 -0.00418 D63 0.00046 -0.00000 0.00000 0.00003 0.00003 0.00049 D64 -3.14100 0.00000 0.00000 0.00023 0.00023 -3.14077 D65 3.14044 -0.00001 0.00000 -0.00020 -0.00020 3.14024 D66 -0.00102 -0.00001 0.00000 0.00000 0.00000 -0.00101 D67 0.00320 0.00001 0.00000 0.00114 0.00114 0.00434 D68 -3.13940 -0.00002 0.00000 0.00034 0.00034 -3.13906 D69 -3.13853 0.00001 0.00000 0.00094 0.00094 -3.13759 D70 0.00206 -0.00002 0.00000 0.00014 0.00014 0.00220 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.067406 0.001800 NO RMS Displacement 0.016631 0.001200 NO Predicted change in Energy=-5.767711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003215 0.042018 -0.000583 2 6 0 -0.000873 0.014177 1.480100 3 6 0 1.226520 -0.023467 2.154205 4 6 0 1.269797 -0.053219 3.541239 5 6 0 0.087956 -0.040631 4.277438 6 6 0 -1.137907 0.002494 3.618142 7 6 0 -1.183489 0.028160 2.230829 8 1 0 -2.146401 0.070385 1.740014 9 1 0 -2.060098 0.018095 4.186042 10 1 0 0.121297 -0.062581 5.360109 11 1 0 2.225876 -0.085951 4.049415 12 1 0 2.140794 -0.030677 1.576666 13 8 0 1.138391 0.176160 -0.591144 14 6 0 -1.167951 -0.083370 -0.774844 15 6 0 -1.053489 -0.058153 -2.174157 16 8 0 0.113734 0.078433 -2.711702 17 6 0 -2.209113 -0.196435 -3.089916 18 6 0 -3.532458 -0.195874 -2.630431 19 6 0 -4.588234 -0.326582 -3.522410 20 6 0 -4.339755 -0.462926 -4.885839 21 6 0 -3.028307 -0.463152 -5.353811 22 6 0 -1.971463 -0.328476 -4.464113 23 1 0 -0.950746 -0.325534 -4.821367 24 1 0 -2.829834 -0.568141 -6.413522 25 1 0 -5.165011 -0.566764 -5.580059 26 1 0 -5.606638 -0.320157 -3.153626 27 1 0 -3.749103 -0.082473 -1.576824 28 1 0 -2.125331 -0.220392 -0.305922 29 1 0 0.828015 0.159292 -1.750481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480946 0.000000 3 C 2.481863 1.400832 0.000000 4 C 3.764855 2.422280 1.388028 0.000000 5 C 4.279790 2.799285 2.409303 1.392442 0.000000 6 C 3.792659 2.421613 2.781061 2.409576 1.392577 7 C 2.524369 1.400846 2.411779 2.782518 2.410376 8 H 2.761110 2.161944 3.399553 3.863949 3.382779 9 H 4.664672 3.400374 3.864188 3.392500 2.150799 10 H 5.363158 3.882691 3.391293 2.151146 1.083407 11 H 4.624684 3.401444 2.143464 1.083237 2.150523 12 H 2.662662 2.144312 1.081435 2.149115 3.392405 13 O 1.292293 2.369433 2.754008 4.140830 4.985329 14 C 1.404213 2.540936 3.783703 4.957025 5.206215 15 C 2.416100 3.803528 4.892276 6.169557 6.551815 16 O 2.713885 4.193860 4.992567 6.360274 6.990201 17 C 3.803528 5.079933 6.271706 7.489695 7.718724 18 C 4.407749 5.423345 6.750581 7.821222 7.800650 19 C 5.793232 6.795962 8.131864 9.180762 9.098689 20 C 6.551815 7.718724 8.985475 10.131662 10.185705 21 C 6.169557 7.489695 8.641018 9.887551 10.131662 22 C 4.892276 6.271706 7.356783 8.641018 8.985475 23 H 4.926751 6.381704 7.313709 8.656682 9.162331 24 H 7.034761 8.405437 9.495084 10.778191 11.094521 25 H 7.625307 8.766507 10.048168 11.174460 11.182161 26 H 6.439814 7.280645 8.657548 9.600928 9.366282 27 H 4.065921 4.837700 6.219396 7.168318 6.999796 28 H 2.159970 2.785357 4.162441 5.133760 5.092950 29 H 1.940835 3.338378 3.929222 5.314380 6.076468 6 7 8 9 10 6 C 0.000000 7 C 1.388299 0.000000 8 H 2.132847 1.081611 0.000000 9 H 1.083139 2.142756 2.448108 0.000000 10 H 2.150413 3.391621 4.273783 2.478594 0.000000 11 H 3.392470 3.865753 4.947179 4.289413 2.479459 12 H 3.862461 3.388547 4.291496 4.945575 4.288803 13 O 4.788506 3.657398 4.029311 5.751245 6.042259 14 C 4.393928 3.007782 2.702872 5.041489 6.268991 15 C 5.793232 4.407749 4.065921 6.439814 7.625307 16 O 6.452852 5.110179 4.992599 7.232431 8.073047 17 C 6.795962 5.423345 4.837700 7.280645 8.766507 18 C 6.694617 5.403674 4.592694 6.976957 8.787288 19 C 7.937288 6.694617 5.814915 8.119760 10.057263 20 C 9.098689 7.800650 6.999796 9.366282 11.182161 21 C 9.180762 7.821222 7.168318 9.600928 11.174460 22 C 8.131864 6.750581 6.219396 8.657548 10.048168 23 H 8.447955 7.064895 6.681172 9.081969 10.241137 24 H 10.189335 8.819911 8.207006 10.643633 12.148381 25 H 10.057263 8.787288 7.943641 10.264466 12.160861 26 H 8.119760 6.976957 6.006119 8.158620 10.264466 27 H 5.814915 4.592694 3.686927 6.006119 7.943641 28 H 4.052526 2.717342 2.066603 4.498763 6.097225 29 H 5.719402 4.462530 4.586787 6.603290 7.149068 11 12 13 14 15 11 H 0.000000 12 H 2.474830 0.000000 13 O 4.773481 2.397289 0.000000 14 C 5.898436 4.059578 2.328157 0.000000 15 C 7.034761 4.926751 2.713885 1.404213 0.000000 16 O 7.085258 4.744573 2.357167 2.328157 1.292293 17 C 8.405437 6.381704 4.193860 2.540936 1.480946 18 C 8.819911 7.064895 5.110179 3.007782 2.524369 19 C 10.189335 8.447955 6.452852 4.393928 3.792659 20 C 11.094521 9.162331 6.990201 5.206215 4.279790 21 C 10.778191 8.656682 6.360274 4.957025 3.764855 22 C 9.495084 7.313709 4.992567 3.783703 2.481863 23 H 9.425450 7.111918 4.744573 4.059578 2.662662 24 H 11.630381 9.425450 7.085258 5.898436 4.624684 25 H 12.148381 10.241137 8.073047 6.268991 5.363158 26 H 10.643633 9.081969 7.232431 5.041489 4.664672 27 H 8.207006 6.681172 4.992599 2.702872 2.761110 28 H 6.157925 4.666900 3.300074 1.074821 2.159970 29 H 5.971010 3.581813 1.200284 2.234868 1.940835 16 17 18 19 20 16 O 0.000000 17 C 2.369433 0.000000 18 C 3.657398 1.400846 0.000000 19 C 4.788506 2.421613 1.388299 0.000000 20 C 4.985329 2.799285 2.410376 1.392577 0.000000 21 C 4.140830 2.422280 2.782518 2.409576 1.392442 22 C 2.754008 1.400832 2.411779 2.781061 2.409303 23 H 2.397289 2.144312 3.388547 3.862461 3.392405 24 H 4.773481 3.401444 3.865753 3.392470 2.150523 25 H 6.042259 3.882691 3.391621 2.150413 1.083407 26 H 5.751245 3.400374 2.142756 1.083139 2.150799 27 H 4.029311 2.161944 1.081611 2.132847 3.382779 28 H 3.300074 2.785357 2.717342 4.052526 5.092950 29 H 1.200284 3.338378 4.462530 5.719402 6.076468 21 22 23 24 25 21 C 0.000000 22 C 1.388028 0.000000 23 H 2.149115 1.081435 0.000000 24 H 1.083237 2.143464 2.474830 0.000000 25 H 2.151146 3.391293 4.288803 2.479459 0.000000 26 H 3.392500 3.864188 4.945575 4.289413 2.478594 27 H 3.863949 3.399553 4.291496 4.947179 4.273783 28 H 5.133760 4.162441 4.666900 6.157925 6.097225 29 H 5.314380 3.929222 3.581813 5.971010 7.149068 26 27 28 29 26 H 0.000000 27 H 2.448108 0.000000 28 H 4.498763 2.066603 0.000000 29 H 6.603290 4.586787 3.309557 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728562 -0.063934 -1.208050 2 6 0 0.083067 -0.013582 -2.539966 3 6 0 0.889549 0.112535 -3.678391 4 6 0 0.321599 0.165989 -4.943776 5 6 0 -1.060705 0.089138 -5.092853 6 6 0 -1.871996 -0.042127 -3.968644 7 6 0 -1.306203 -0.091655 -2.701837 8 1 0 -1.954855 -0.202686 -1.843464 9 1 0 -2.947454 -0.107960 -4.079310 10 1 0 -1.504358 0.129563 -6.080430 11 1 0 0.957019 0.267374 -5.815191 12 1 0 1.962528 0.169344 -3.555959 13 8 0 2.018625 -0.133859 -1.178584 14 6 0 0.013785 -0.024888 0.000000 15 6 0 0.728562 -0.063934 1.208050 16 8 0 2.018625 -0.133859 1.178584 17 6 0 0.083067 -0.013582 2.539966 18 6 0 -1.306203 -0.091655 2.701837 19 6 0 -1.871996 -0.042127 3.968644 20 6 0 -1.060705 0.089138 5.092853 21 6 0 0.321599 0.165989 4.943776 22 6 0 0.889549 0.112535 3.678391 23 1 0 1.962528 0.169344 3.555959 24 1 0 0.957019 0.267374 5.815191 25 1 0 -1.504358 0.129563 6.080430 26 1 0 -2.947454 -0.107960 4.079310 27 1 0 -1.954855 -0.202686 1.843464 28 1 0 -1.057848 0.057829 -0.000000 29 1 0 2.244898 -0.154395 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3857898 0.1995723 0.1747440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.4176012552 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.50D-06 NBF= 275 256 NBsUse= 528 1.00D-06 EigRej= 9.50D-07 NBFU= 274 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (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') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16511148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2342 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2229 219. Error on total polarization charges = 0.01695 SCF Done: E(RB3LYP) = -729.498880237 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000061681 -0.000282827 -0.000010350 2 6 -0.000028138 0.000077227 0.000028164 3 6 -0.000004357 0.000050940 -0.000025010 4 6 -0.000023413 -0.000005217 -0.000001834 5 6 -0.000008221 -0.000016876 0.000000230 6 6 0.000025418 -0.000026568 0.000011353 7 6 0.000031116 0.000011729 -0.000021353 8 1 -0.000019277 0.000029432 -0.000054521 9 1 0.000002378 -0.000000778 0.000003015 10 1 -0.000001703 0.000021310 0.000002020 11 1 -0.000002422 -0.000003934 0.000002898 12 1 -0.000003793 -0.000041955 -0.000004611 13 8 -0.000103624 0.000725634 0.000027965 14 6 -0.000047146 0.000259949 0.000010801 15 6 0.000056659 -0.000283306 -0.000020742 16 8 -0.000112490 0.000724788 0.000009618 17 6 -0.000042316 0.000075875 -0.000001177 18 6 0.000035634 0.000012160 -0.000012002 19 6 0.000007890 -0.000028240 -0.000024921 20 6 -0.000004685 -0.000016539 0.000007546 21 6 -0.000012942 -0.000004218 0.000019836 22 6 0.000015014 0.000052788 0.000015080 23 1 0.000002759 -0.000041330 0.000008949 24 1 -0.000003632 -0.000004049 0.000000395 25 1 -0.000003407 0.000021147 -0.000001508 26 1 -0.000000850 -0.000001086 -0.000003667 27 1 0.000029589 0.000034093 0.000046610 28 1 -0.000037291 -0.000210878 0.000027738 29 1 0.000191568 -0.001129273 -0.000040523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129273 RMS 0.000176708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236952 RMS 0.000047921 Search for a saddle point. Step number 4 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00047 0.00763 0.01012 0.01735 0.01737 Eigenvalues --- 0.01772 0.02046 0.02070 0.02081 0.02134 Eigenvalues --- 0.02135 0.02149 0.02156 0.02160 0.02170 Eigenvalues --- 0.02181 0.02185 0.02187 0.02200 0.02204 Eigenvalues --- 0.02210 0.02212 0.02229 0.02259 0.02445 Eigenvalues --- 0.03359 0.15990 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.21029 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22079 0.23428 0.23473 Eigenvalues --- 0.23596 0.24657 0.24758 0.24998 0.25000 Eigenvalues --- 0.25002 0.25338 0.34408 0.34434 0.35336 Eigenvalues --- 0.35356 0.35480 0.35483 0.35501 0.35558 Eigenvalues --- 0.35564 0.35565 0.35695 0.35707 0.36361 Eigenvalues --- 0.41725 0.41726 0.42345 0.42349 0.42746 Eigenvalues --- 0.44044 0.45624 0.45710 0.45961 0.46245 Eigenvalues --- 0.46831 0.46832 0.47599 0.47608 0.64115 Eigenvalues --- 0.68981 Eigenvectors required to have negative eigenvalues: D42 D4 D43 D3 D44 1 0.35668 -0.35668 0.34703 -0.34703 0.34590 D2 D45 D1 D35 D46 1 -0.34590 0.33626 -0.33626 0.10126 -0.10126 RFO step: Lambda0=7.326457399D-05 Lambda=-1.55711235D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09797094 RMS(Int)= 0.00215569 Iteration 2 RMS(Cart)= 0.00588062 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79858 -0.00006 0.00000 0.00051 0.00051 2.79909 R2 2.44208 0.00001 0.00000 0.00069 0.00069 2.44277 R3 2.65358 -0.00004 0.00000 0.00023 0.00024 2.65382 R4 2.64719 -0.00004 0.00000 0.00086 0.00086 2.64805 R5 2.64722 -0.00006 0.00000 0.00070 0.00070 2.64792 R6 2.62299 0.00001 0.00000 -0.00026 -0.00027 2.62273 R7 2.04362 -0.00000 0.00000 -0.00016 -0.00016 2.04346 R8 2.63133 0.00000 0.00000 -0.00014 -0.00015 2.63119 R9 2.04702 -0.00000 0.00000 0.00016 0.00016 2.04718 R10 2.63159 -0.00002 0.00000 0.00045 0.00045 2.63204 R11 2.04734 0.00000 0.00000 -0.00009 -0.00009 2.04726 R12 2.62351 0.00001 0.00000 -0.00040 -0.00040 2.62311 R13 2.04684 -0.00000 0.00000 0.00004 0.00004 2.04687 R14 2.04395 0.00004 0.00000 -0.00039 -0.00039 2.04355 R15 2.26821 0.00003 0.00000 -0.00082 -0.00083 2.26738 R16 2.65358 -0.00004 0.00000 0.00023 0.00024 2.65382 R17 2.03112 0.00007 0.00000 -0.00076 -0.00076 2.03035 R18 2.44208 0.00001 0.00000 0.00069 0.00069 2.44277 R19 2.79858 -0.00006 0.00000 0.00051 0.00051 2.79909 R20 2.26821 0.00003 0.00000 -0.00082 -0.00083 2.26738 R21 2.64722 -0.00006 0.00000 0.00070 0.00070 2.64792 R22 2.64719 -0.00004 0.00000 0.00086 0.00086 2.64805 R23 2.62351 0.00001 0.00000 -0.00040 -0.00040 2.62311 R24 2.04395 0.00004 0.00000 -0.00039 -0.00039 2.04355 R25 2.63159 -0.00002 0.00000 0.00045 0.00045 2.63204 R26 2.04684 -0.00000 0.00000 0.00004 0.00004 2.04687 R27 2.63133 0.00000 0.00000 -0.00014 -0.00015 2.63119 R28 2.04734 0.00000 0.00000 -0.00009 -0.00009 2.04726 R29 2.62299 0.00001 0.00000 -0.00026 -0.00027 2.62273 R30 2.04702 -0.00000 0.00000 0.00016 0.00016 2.04718 R31 2.04362 -0.00000 0.00000 -0.00016 -0.00016 2.04346 A1 2.04593 0.00010 0.00000 -0.00154 -0.00155 2.04438 A2 2.15426 -0.00014 0.00000 0.00298 0.00296 2.15723 A3 2.08292 0.00004 0.00000 -0.00136 -0.00135 2.08157 A4 2.07490 0.00007 0.00000 -0.00115 -0.00115 2.07375 A5 2.13447 -0.00011 0.00000 0.00253 0.00253 2.13699 A6 2.07381 0.00004 0.00000 -0.00137 -0.00137 2.07244 A7 2.10455 -0.00003 0.00000 0.00094 0.00094 2.10549 A8 2.07595 0.00001 0.00000 -0.00041 -0.00041 2.07553 A9 2.10269 0.00002 0.00000 -0.00053 -0.00053 2.10216 A10 2.09633 0.00001 0.00000 -0.00009 -0.00009 2.09624 A11 2.09089 -0.00000 0.00000 -0.00012 -0.00012 2.09076 A12 2.09597 -0.00001 0.00000 0.00021 0.00021 2.09618 A13 2.09107 -0.00001 0.00000 -0.00028 -0.00028 2.09079 A14 2.09676 0.00001 0.00000 0.00024 0.00024 2.09700 A15 2.09536 0.00000 0.00000 0.00004 0.00004 2.09540 A16 2.09737 -0.00001 0.00000 0.00022 0.00022 2.09759 A17 2.09636 -0.00000 0.00000 0.00005 0.00005 2.09641 A18 2.08946 0.00001 0.00000 -0.00027 -0.00027 2.08918 A19 2.10323 -0.00001 0.00000 0.00060 0.00059 2.10381 A20 2.10455 -0.00004 0.00000 0.00177 0.00176 2.10631 A21 2.07534 0.00004 0.00000 -0.00227 -0.00229 2.07306 A22 1.78391 -0.00001 0.00000 0.00012 0.00012 1.78403 A23 2.07173 -0.00002 0.00000 0.00135 0.00133 2.07306 A24 2.10558 0.00001 0.00000 -0.00047 -0.00053 2.10505 A25 2.10558 0.00001 0.00000 -0.00047 -0.00053 2.10505 A26 2.08292 0.00004 0.00000 -0.00136 -0.00135 2.08157 A27 2.15426 -0.00014 0.00000 0.00298 0.00296 2.15723 A28 2.04593 0.00010 0.00000 -0.00154 -0.00155 2.04438 A29 1.78391 -0.00001 0.00000 0.00012 0.00012 1.78403 A30 2.13447 -0.00011 0.00000 0.00253 0.00253 2.13699 A31 2.07490 0.00007 0.00000 -0.00115 -0.00115 2.07375 A32 2.07381 0.00004 0.00000 -0.00137 -0.00137 2.07244 A33 2.10323 -0.00001 0.00000 0.00060 0.00059 2.10381 A34 2.10455 -0.00004 0.00000 0.00177 0.00176 2.10631 A35 2.07534 0.00004 0.00000 -0.00227 -0.00229 2.07306 A36 2.09737 -0.00001 0.00000 0.00022 0.00022 2.09759 A37 2.08946 0.00001 0.00000 -0.00027 -0.00027 2.08918 A38 2.09636 -0.00000 0.00000 0.00005 0.00005 2.09641 A39 2.09107 -0.00001 0.00000 -0.00028 -0.00028 2.09079 A40 2.09536 0.00000 0.00000 0.00004 0.00004 2.09540 A41 2.09676 0.00001 0.00000 0.00024 0.00024 2.09700 A42 2.09633 0.00001 0.00000 -0.00009 -0.00009 2.09624 A43 2.09597 -0.00001 0.00000 0.00021 0.00021 2.09618 A44 2.09089 -0.00000 0.00000 -0.00012 -0.00012 2.09076 A45 2.10455 -0.00003 0.00000 0.00094 0.00094 2.10549 A46 2.07595 0.00001 0.00000 -0.00041 -0.00041 2.07553 A47 2.10269 0.00002 0.00000 -0.00053 -0.00053 2.10216 A48 2.76071 -0.00003 0.00000 0.00100 0.00099 2.76171 D1 -0.12761 -0.00008 0.00000 0.12326 0.12326 -0.00435 D2 3.01061 -0.00008 0.00000 0.12655 0.12655 3.13716 D3 3.00156 -0.00001 0.00000 0.13112 0.13112 3.13267 D4 -0.14341 -0.00001 0.00000 0.13441 0.13441 -0.00900 D5 3.13698 0.00002 0.00000 0.00939 0.00937 -3.13683 D6 0.00729 -0.00004 0.00000 0.00184 0.00184 0.00912 D7 -3.12940 -0.00007 0.00000 -0.00811 -0.00812 -3.13752 D8 -0.01392 -0.00012 0.00000 0.00951 0.00951 -0.00441 D9 -0.00048 -0.00001 0.00000 -0.00009 -0.00010 -0.00058 D10 3.11500 -0.00006 0.00000 0.01752 0.01752 3.13252 D11 -3.13922 0.00000 0.00000 -0.00237 -0.00237 3.14159 D12 0.00060 -0.00002 0.00000 -0.00098 -0.00098 -0.00039 D13 0.00563 0.00000 0.00000 -0.00555 -0.00555 0.00008 D14 -3.13774 -0.00002 0.00000 -0.00416 -0.00416 3.14128 D15 -3.14038 -0.00000 0.00000 -0.00033 -0.00034 -3.14072 D16 -0.01091 -0.00001 0.00000 0.00928 0.00928 -0.00162 D17 -0.00216 -0.00000 0.00000 0.00296 0.00295 0.00079 D18 3.12732 -0.00002 0.00000 0.01256 0.01257 3.13989 D19 -0.00434 -0.00000 0.00000 0.00426 0.00426 -0.00008 D20 3.13759 -0.00001 0.00000 0.00397 0.00397 3.14156 D21 3.13906 0.00002 0.00000 0.00285 0.00285 -3.14128 D22 -0.00220 0.00002 0.00000 0.00256 0.00256 0.00036 D23 -0.00049 0.00001 0.00000 -0.00030 -0.00030 -0.00079 D24 -3.14024 0.00001 0.00000 -0.00124 -0.00124 -3.14148 D25 3.14077 0.00001 0.00000 -0.00001 -0.00001 3.14076 D26 0.00101 0.00001 0.00000 -0.00095 -0.00095 0.00007 D27 0.00394 -0.00000 0.00000 -0.00229 -0.00229 0.00165 D28 -3.13558 0.00000 0.00000 -0.00624 -0.00624 3.14137 D29 -3.13949 -0.00001 0.00000 -0.00135 -0.00135 -3.14084 D30 0.00418 -0.00000 0.00000 -0.00530 -0.00530 -0.00112 D31 -0.00260 0.00000 0.00000 0.00093 0.00093 -0.00167 D32 -3.13227 0.00002 0.00000 -0.00854 -0.00854 -3.14081 D33 3.13693 -0.00001 0.00000 0.00487 0.00486 -3.14139 D34 0.00725 0.00001 0.00000 -0.00461 -0.00460 0.00265 D35 -0.03719 0.00024 0.00000 -0.00956 -0.00956 -0.04675 D36 0.00048 0.00001 0.00000 0.00009 0.00010 0.00058 D37 3.12940 0.00007 0.00000 0.00811 0.00812 3.13752 D38 -3.11500 0.00006 0.00000 -0.01752 -0.01752 -3.13252 D39 0.01392 0.00012 0.00000 -0.00951 -0.00951 0.00441 D40 -0.00729 0.00004 0.00000 -0.00184 -0.00184 -0.00912 D41 -3.13698 -0.00002 0.00000 -0.00939 -0.00937 3.13683 D42 0.14341 0.00001 0.00000 -0.13441 -0.13441 0.00900 D43 -3.00156 0.00001 0.00000 -0.13112 -0.13112 -3.13267 D44 -3.01061 0.00008 0.00000 -0.12655 -0.12655 -3.13716 D45 0.12761 0.00008 0.00000 -0.12326 -0.12326 0.00435 D46 0.03719 -0.00024 0.00000 0.00956 0.00956 0.04675 D47 3.14038 0.00000 0.00000 0.00033 0.00034 3.14072 D48 0.01091 0.00001 0.00000 -0.00928 -0.00928 0.00162 D49 0.00216 0.00000 0.00000 -0.00296 -0.00295 -0.00079 D50 -3.12732 0.00002 0.00000 -0.01256 -0.01257 -3.13989 D51 3.13922 -0.00000 0.00000 0.00237 0.00237 -3.14159 D52 -0.00060 0.00002 0.00000 0.00098 0.00098 0.00039 D53 -0.00563 -0.00000 0.00000 0.00555 0.00555 -0.00008 D54 3.13774 0.00002 0.00000 0.00416 0.00416 -3.14128 D55 0.00260 -0.00000 0.00000 -0.00093 -0.00093 0.00167 D56 -3.13693 0.00001 0.00000 -0.00487 -0.00486 3.14139 D57 3.13227 -0.00002 0.00000 0.00854 0.00854 3.14081 D58 -0.00725 -0.00001 0.00000 0.00461 0.00460 -0.00265 D59 -0.00394 0.00000 0.00000 0.00229 0.00229 -0.00165 D60 3.13949 0.00001 0.00000 0.00135 0.00135 3.14084 D61 3.13558 -0.00000 0.00000 0.00624 0.00624 -3.14137 D62 -0.00418 0.00000 0.00000 0.00530 0.00530 0.00112 D63 0.00049 -0.00001 0.00000 0.00030 0.00030 0.00079 D64 -3.14077 -0.00001 0.00000 0.00001 0.00001 -3.14076 D65 3.14024 -0.00001 0.00000 0.00124 0.00124 3.14148 D66 -0.00101 -0.00001 0.00000 0.00095 0.00095 -0.00007 D67 0.00434 0.00000 0.00000 -0.00426 -0.00426 0.00008 D68 -3.13906 -0.00002 0.00000 -0.00285 -0.00285 3.14128 D69 -3.13759 0.00001 0.00000 -0.00397 -0.00397 -3.14156 D70 0.00220 -0.00002 0.00000 -0.00256 -0.00256 -0.00036 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.399236 0.001800 NO RMS Displacement 0.098222 0.001200 NO Predicted change in Energy= 3.372930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000403 -0.051717 0.003028 2 6 0 -0.000145 -0.018539 1.483872 3 6 0 1.226966 0.039887 2.157959 4 6 0 1.271226 0.072514 3.544756 5 6 0 0.090322 0.047425 4.281990 6 6 0 -1.135613 -0.009570 3.623380 7 6 0 -1.181836 -0.043310 2.236472 8 1 0 -2.145968 -0.086691 1.748620 9 1 0 -2.057466 -0.029518 4.191729 10 1 0 0.124047 0.072970 5.364526 11 1 0 2.227474 0.117608 4.051849 12 1 0 2.140700 0.058836 1.579987 13 8 0 1.148976 -0.019350 -0.587601 14 6 0 -1.169101 -0.120796 -0.772564 15 6 0 -1.051186 -0.151936 -2.171597 16 8 0 0.124594 -0.117051 -2.707589 17 6 0 -2.210431 -0.229346 -3.090378 18 6 0 -3.533267 -0.267578 -2.629883 19 6 0 -4.590468 -0.339078 -3.526544 20 6 0 -4.345018 -0.375597 -4.897074 21 6 0 -3.034700 -0.338165 -5.366484 22 6 0 -1.976405 -0.265635 -4.471509 23 1 0 -0.956629 -0.236573 -4.830026 24 1 0 -2.838080 -0.365521 -6.431462 25 1 0 -5.171641 -0.432108 -5.595054 26 1 0 -5.607732 -0.368126 -3.155650 27 1 0 -3.749902 -0.239667 -1.570770 28 1 0 -2.135291 -0.157134 -0.304025 29 1 0 0.839938 -0.051975 -1.746506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481216 0.000000 3 C 2.481643 1.401288 0.000000 4 C 3.765145 2.423205 1.387887 0.000000 5 C 4.281072 2.800358 2.409051 1.392365 0.000000 6 C 3.794394 2.422160 2.780590 2.409521 1.392815 7 C 2.526683 1.401219 2.411517 2.782541 2.410553 8 H 2.766182 2.163167 3.400038 3.863763 3.381855 9 H 4.666607 3.400762 3.863746 3.392518 2.151061 10 H 5.364392 3.883720 3.391106 2.151182 1.083362 11 H 4.624398 3.402254 2.143333 1.083322 2.150653 12 H 2.661456 2.144399 1.081352 2.148602 3.391903 13 O 1.292657 2.368856 2.747306 4.135185 4.983786 14 C 1.404339 2.543308 3.788788 4.963045 5.211810 15 C 2.417267 3.805908 4.896103 6.174194 6.556796 16 O 2.714283 4.194473 4.991333 6.359443 6.991598 17 C 3.805908 5.084640 6.279588 7.499204 7.727993 18 C 4.411342 5.428439 6.758534 7.831027 7.810481 19 C 5.797340 6.802799 8.142465 9.194137 9.112211 20 C 6.556796 7.727993 8.999618 10.149261 10.203255 21 C 6.174194 7.499204 8.655747 9.905547 10.149261 22 C 4.896103 6.279588 7.369177 8.655747 8.999618 23 H 4.930207 6.389655 7.326421 8.671553 9.176361 24 H 7.039428 8.415865 9.511420 10.798296 11.114141 25 H 7.630525 8.776479 10.063506 11.193806 11.201527 26 H 6.443563 7.286454 8.666834 9.612995 9.378646 27 H 4.070738 4.841530 6.225013 7.174803 7.006036 28 H 2.159430 2.788302 4.171924 5.144920 5.101640 29 H 1.940887 3.337994 3.924676 5.310270 6.075737 6 7 8 9 10 6 C 0.000000 7 C 1.388088 0.000000 8 H 2.131077 1.081402 0.000000 9 H 1.083159 2.142416 2.445379 0.000000 10 H 2.150616 3.391692 4.272381 2.478903 0.000000 11 H 3.392656 3.865861 4.947079 4.289747 2.479823 12 H 3.861912 3.388311 4.292451 4.945059 4.288337 13 O 4.790804 3.661782 4.039693 5.755290 6.040432 14 C 4.397478 3.010060 2.704034 5.043979 6.274843 15 C 5.797340 4.411342 4.070738 6.443563 7.630525 16 O 6.456069 5.114287 5.001417 7.236686 8.074351 17 C 6.802799 5.428439 4.841530 7.286454 8.776479 18 C 6.702135 5.409338 4.596587 6.983484 8.797869 19 C 7.947705 6.702135 5.819505 8.129186 10.072119 20 C 9.112211 7.810481 7.006036 9.378646 11.201527 21 C 9.194137 7.831027 7.174803 9.612995 11.193806 22 C 8.142465 6.758534 6.225013 8.666834 10.063506 23 H 8.458346 7.072726 6.686970 9.091027 10.256343 24 H 10.204163 8.830631 8.214044 10.657131 12.170120 25 H 10.072119 8.797869 7.950067 10.278194 12.182439 26 H 8.129186 6.983484 6.009567 8.167192 10.278194 27 H 5.819505 4.596587 3.689764 6.009567 7.950067 28 H 4.055322 2.715908 2.053881 4.498237 6.106556 29 H 5.721912 4.466740 4.597037 6.607427 7.148070 11 12 13 14 15 11 H 0.000000 12 H 2.474083 0.000000 13 O 4.765124 2.384967 0.000000 14 C 5.904957 4.064671 2.327656 0.000000 15 C 7.039428 4.930207 2.714283 1.404339 0.000000 16 O 7.082878 4.741194 2.356534 2.327656 1.292657 17 C 8.415865 6.389655 4.194473 2.543308 1.481216 18 C 8.830631 7.072726 5.114287 3.010060 2.526683 19 C 10.204163 8.458346 6.456069 4.397478 3.794394 20 C 11.114141 9.176361 6.991598 5.211810 4.281072 21 C 10.798296 8.671553 6.359443 4.963045 3.765145 22 C 9.511420 7.326421 4.991333 3.788788 2.481643 23 H 9.442015 7.125235 4.741194 4.064671 2.661456 24 H 11.653028 9.442015 7.082878 5.904957 4.624398 25 H 12.170120 10.256343 8.074351 6.274843 5.364392 26 H 10.657131 9.091027 7.236686 5.043979 4.666607 27 H 8.214044 6.686970 5.001417 2.704034 2.766182 28 H 6.171129 4.677632 3.299364 1.074417 2.159430 29 H 5.964473 3.573488 1.199846 2.233728 1.940887 16 17 18 19 20 16 O 0.000000 17 C 2.368856 0.000000 18 C 3.661782 1.401219 0.000000 19 C 4.790804 2.422160 1.388088 0.000000 20 C 4.983786 2.800358 2.410553 1.392815 0.000000 21 C 4.135185 2.423205 2.782541 2.409521 1.392365 22 C 2.747306 1.401288 2.411517 2.780590 2.409051 23 H 2.384967 2.144399 3.388311 3.861912 3.391903 24 H 4.765124 3.402254 3.865861 3.392656 2.150653 25 H 6.040432 3.883720 3.391692 2.150616 1.083362 26 H 5.755290 3.400762 2.142416 1.083159 2.151061 27 H 4.039693 2.163167 1.081402 2.131077 3.381855 28 H 3.299364 2.788302 2.715908 4.055322 5.101640 29 H 1.199846 3.337994 4.466740 5.721912 6.075737 21 22 23 24 25 21 C 0.000000 22 C 1.387887 0.000000 23 H 2.148602 1.081352 0.000000 24 H 1.083322 2.143333 2.474083 0.000000 25 H 2.151182 3.391106 4.288337 2.479823 0.000000 26 H 3.392518 3.863746 4.945059 4.289747 2.478903 27 H 3.863763 3.400038 4.292451 4.947079 4.272381 28 H 5.144920 4.171924 4.677632 6.171129 6.106556 29 H 5.310270 3.924676 3.573488 5.964473 7.148070 26 27 28 29 26 H 0.000000 27 H 2.445379 0.000000 28 H 4.498237 2.053881 0.000000 29 H 6.607427 4.597037 3.308141 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.725117 -0.007415 -1.208634 2 6 0 0.080717 -0.002075 -2.542320 3 6 0 0.892338 0.008006 -3.684589 4 6 0 0.328504 0.013280 -4.952773 5 6 0 -1.055873 0.008482 -5.101628 6 6 0 -1.873145 -0.002578 -3.973852 7 6 0 -1.311057 -0.006824 -2.704669 8 1 0 -1.966884 -0.016181 -1.844882 9 1 0 -2.950723 -0.006148 -4.083596 10 1 0 -1.496743 0.012488 -6.091219 11 1 0 0.968897 0.021098 -5.826514 12 1 0 1.966782 0.011987 -3.562617 13 8 0 2.017418 -0.007385 -1.178267 14 6 0 0.010014 -0.007068 -0.000000 15 6 0 0.725117 -0.007415 1.208634 16 8 0 2.017418 -0.007385 1.178267 17 6 0 0.080717 -0.002075 2.542320 18 6 0 -1.311057 -0.006824 2.704669 19 6 0 -1.873145 -0.002578 3.973852 20 6 0 -1.055873 0.008482 5.101628 21 6 0 0.328504 0.013280 4.952773 22 6 0 0.892338 0.008006 3.684589 23 1 0 1.966782 0.011987 3.562617 24 1 0 0.968897 0.021098 5.826514 25 1 0 -1.496743 0.012488 6.091219 26 1 0 -2.950723 -0.006148 4.083596 27 1 0 -1.966884 -0.016181 1.844882 28 1 0 -1.064370 0.001300 0.000000 29 1 0 2.243716 -0.017730 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3940347 0.1991543 0.1742611 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.1531140627 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.24D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.85D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000133 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (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') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16202928. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1818 730. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2208. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1881 440. Error on total polarization charges = 0.01712 SCF Done: E(RB3LYP) = -729.498810079 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000418908 -0.000549394 -0.000294060 2 6 -0.000028269 0.000017625 0.000343686 3 6 -0.000118454 -0.000013804 -0.000260257 4 6 -0.000057782 -0.000026474 0.000069544 5 6 -0.000172915 0.000094621 -0.000070841 6 6 0.000241855 -0.000201494 0.000211615 7 6 0.000118365 0.000190871 -0.000242918 8 1 -0.000034158 -0.000038397 -0.000221318 9 1 0.000024397 0.000048639 0.000003127 10 1 -0.000004424 -0.000002280 0.000030814 11 1 -0.000058505 -0.000019890 -0.000016614 12 1 -0.000053451 0.000015817 -0.000037827 13 8 -0.000232420 0.000885504 0.000124569 14 6 -0.000204522 0.000048663 0.000096583 15 6 0.000510388 -0.000540669 -0.000104741 16 8 -0.000273929 0.000881545 0.000038664 17 6 -0.000287027 -0.000007054 -0.000191822 18 6 0.000256745 0.000204070 0.000043463 19 6 -0.000007796 -0.000225304 -0.000305044 20 6 -0.000055570 0.000105813 0.000172009 21 6 -0.000089382 -0.000029488 0.000004145 22 6 0.000130365 0.000009927 0.000254681 23 1 -0.000004235 0.000020511 0.000064027 24 1 -0.000022684 -0.000016473 0.000057520 25 1 -0.000026771 -0.000004411 -0.000015432 26 1 0.000010977 0.000047359 -0.000024645 27 1 0.000153234 -0.000020524 0.000166496 28 1 -0.000298635 0.000229350 0.000133731 29 1 0.000165695 -0.001104661 -0.000029155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104661 RMS 0.000250048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646089 RMS 0.000150238 Search for a saddle point. Step number 5 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00035 0.00749 0.01012 0.01735 0.01737 Eigenvalues --- 0.01772 0.02038 0.02070 0.02071 0.02134 Eigenvalues --- 0.02136 0.02149 0.02154 0.02160 0.02163 Eigenvalues --- 0.02181 0.02185 0.02187 0.02198 0.02204 Eigenvalues --- 0.02210 0.02212 0.02222 0.02258 0.02445 Eigenvalues --- 0.03372 0.15988 0.15993 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16066 0.21024 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22077 0.23429 0.23473 Eigenvalues --- 0.23599 0.24657 0.24756 0.24999 0.25000 Eigenvalues --- 0.25003 0.25346 0.34408 0.34434 0.35336 Eigenvalues --- 0.35355 0.35480 0.35483 0.35501 0.35559 Eigenvalues --- 0.35564 0.35566 0.35695 0.35707 0.36364 Eigenvalues --- 0.41724 0.41726 0.42345 0.42349 0.42744 Eigenvalues --- 0.44044 0.45624 0.45710 0.45961 0.46232 Eigenvalues --- 0.46831 0.46832 0.47599 0.47608 0.64115 Eigenvalues --- 0.68980 Eigenvectors required to have negative eigenvalues: D42 D4 D3 D43 D44 1 0.36439 -0.36439 -0.35529 0.35529 0.34165 D2 D1 D45 D38 D10 1 -0.34165 -0.33255 0.33255 0.07147 -0.07147 RFO step: Lambda0=3.399040396D-06 Lambda=-2.89989698D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02950019 RMS(Int)= 0.00019449 Iteration 2 RMS(Cart)= 0.00053515 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000636 ClnCor: largest displacement from symmetrization is 1.44D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79909 -0.00019 0.00000 -0.00063 -0.00063 2.79846 R2 2.44277 -0.00017 0.00000 0.00001 0.00001 2.44278 R3 2.65382 -0.00019 0.00000 -0.00052 -0.00051 2.65331 R4 2.64805 -0.00034 0.00000 -0.00089 -0.00089 2.64716 R5 2.64792 -0.00032 0.00000 -0.00074 -0.00074 2.64718 R6 2.62273 0.00010 0.00000 0.00017 0.00017 2.62289 R7 2.04346 -0.00002 0.00000 -0.00019 -0.00019 2.04327 R8 2.63119 0.00002 0.00000 -0.00011 -0.00011 2.63108 R9 2.04718 -0.00006 0.00000 -0.00027 -0.00027 2.04691 R10 2.63204 -0.00020 0.00000 -0.00059 -0.00059 2.63145 R11 2.04726 0.00003 0.00000 0.00007 0.00007 2.04733 R12 2.62311 0.00013 0.00000 0.00015 0.00015 2.62326 R13 2.04687 -0.00002 0.00000 -0.00012 -0.00012 2.04675 R14 2.04355 0.00013 0.00000 0.00019 0.00019 2.04374 R15 2.26738 0.00010 0.00000 0.00031 0.00029 2.26768 R16 2.65382 -0.00019 0.00000 -0.00052 -0.00051 2.65331 R17 2.03035 0.00032 0.00000 0.00067 0.00067 2.03103 R18 2.44277 -0.00017 0.00000 0.00001 0.00001 2.44278 R19 2.79909 -0.00019 0.00000 -0.00063 -0.00063 2.79846 R20 2.26738 0.00010 0.00000 0.00031 0.00029 2.26768 R21 2.64792 -0.00032 0.00000 -0.00074 -0.00074 2.64718 R22 2.64805 -0.00034 0.00000 -0.00089 -0.00089 2.64716 R23 2.62311 0.00013 0.00000 0.00015 0.00015 2.62326 R24 2.04355 0.00013 0.00000 0.00019 0.00019 2.04374 R25 2.63204 -0.00020 0.00000 -0.00059 -0.00059 2.63145 R26 2.04687 -0.00002 0.00000 -0.00012 -0.00012 2.04675 R27 2.63119 0.00002 0.00000 -0.00011 -0.00011 2.63108 R28 2.04726 0.00003 0.00000 0.00007 0.00007 2.04733 R29 2.62273 0.00010 0.00000 0.00017 0.00017 2.62289 R30 2.04718 -0.00006 0.00000 -0.00027 -0.00027 2.04691 R31 2.04346 -0.00002 0.00000 -0.00019 -0.00019 2.04327 A1 2.04438 0.00042 0.00000 0.00137 0.00137 2.04575 A2 2.15723 -0.00065 0.00000 -0.00198 -0.00199 2.15524 A3 2.08157 0.00023 0.00000 0.00063 0.00063 2.08220 A4 2.07375 0.00023 0.00000 0.00064 0.00064 2.07439 A5 2.13699 -0.00044 0.00000 -0.00090 -0.00090 2.13609 A6 2.07244 0.00020 0.00000 0.00026 0.00026 2.07270 A7 2.10549 -0.00013 0.00000 -0.00041 -0.00041 2.10508 A8 2.07553 0.00000 0.00000 -0.00043 -0.00043 2.07510 A9 2.10216 0.00013 0.00000 0.00084 0.00084 2.10300 A10 2.09624 0.00003 0.00000 0.00045 0.00044 2.09668 A11 2.09076 -0.00000 0.00000 -0.00010 -0.00010 2.09066 A12 2.09618 -0.00003 0.00000 -0.00034 -0.00034 2.09584 A13 2.09079 -0.00004 0.00000 -0.00041 -0.00041 2.09038 A14 2.09700 0.00002 0.00000 0.00039 0.00039 2.09739 A15 2.09540 0.00001 0.00000 0.00002 0.00002 2.09542 A16 2.09759 -0.00003 0.00000 -0.00000 -0.00000 2.09759 A17 2.09641 -0.00000 0.00000 -0.00025 -0.00025 2.09616 A18 2.08918 0.00003 0.00000 0.00025 0.00025 2.08944 A19 2.10381 -0.00004 0.00000 0.00012 0.00012 2.10393 A20 2.10631 -0.00017 0.00000 -0.00077 -0.00077 2.10554 A21 2.07306 0.00021 0.00000 0.00066 0.00065 2.07371 A22 1.78403 -0.00007 0.00000 -0.00022 -0.00025 1.78378 A23 2.07306 -0.00018 0.00000 -0.00042 -0.00042 2.07263 A24 2.10505 0.00009 0.00000 0.00025 0.00023 2.10527 A25 2.10505 0.00009 0.00000 0.00025 0.00023 2.10527 A26 2.08157 0.00023 0.00000 0.00063 0.00063 2.08220 A27 2.15723 -0.00065 0.00000 -0.00198 -0.00199 2.15524 A28 2.04438 0.00042 0.00000 0.00137 0.00137 2.04575 A29 1.78403 -0.00007 0.00000 -0.00022 -0.00025 1.78378 A30 2.13699 -0.00044 0.00000 -0.00090 -0.00090 2.13609 A31 2.07375 0.00023 0.00000 0.00064 0.00064 2.07439 A32 2.07244 0.00020 0.00000 0.00026 0.00026 2.07270 A33 2.10381 -0.00004 0.00000 0.00012 0.00012 2.10393 A34 2.10631 -0.00017 0.00000 -0.00077 -0.00077 2.10554 A35 2.07306 0.00021 0.00000 0.00066 0.00065 2.07371 A36 2.09759 -0.00003 0.00000 -0.00000 -0.00000 2.09759 A37 2.08918 0.00003 0.00000 0.00025 0.00025 2.08944 A38 2.09641 -0.00000 0.00000 -0.00025 -0.00025 2.09616 A39 2.09079 -0.00004 0.00000 -0.00041 -0.00041 2.09038 A40 2.09540 0.00001 0.00000 0.00002 0.00002 2.09542 A41 2.09700 0.00002 0.00000 0.00039 0.00039 2.09739 A42 2.09624 0.00003 0.00000 0.00045 0.00044 2.09668 A43 2.09618 -0.00003 0.00000 -0.00034 -0.00034 2.09584 A44 2.09076 -0.00000 0.00000 -0.00010 -0.00010 2.09066 A45 2.10549 -0.00013 0.00000 -0.00041 -0.00041 2.10508 A46 2.07553 0.00000 0.00000 -0.00043 -0.00043 2.07510 A47 2.10216 0.00013 0.00000 0.00084 0.00084 2.10300 A48 2.76171 -0.00013 0.00000 0.00002 -0.00001 2.76169 D1 -0.00435 -0.00008 0.00000 0.03045 0.03045 0.02610 D2 3.13716 -0.00008 0.00000 0.03110 0.03110 -3.11493 D3 3.13267 0.00005 0.00000 0.03721 0.03721 -3.11330 D4 -0.00900 0.00005 0.00000 0.03786 0.03786 0.02886 D5 -3.13683 0.00003 0.00000 0.00049 0.00050 -3.13633 D6 0.00912 -0.00009 0.00000 -0.00595 -0.00595 0.00317 D7 -3.13752 -0.00003 0.00000 -0.00455 -0.00455 3.14112 D8 -0.00441 0.00004 0.00000 0.00770 0.00771 0.00329 D9 -0.00058 0.00011 0.00000 0.00234 0.00234 0.00176 D10 3.13252 0.00017 0.00000 0.01460 0.01459 -3.13607 D11 3.14159 0.00001 0.00000 -0.00108 -0.00108 3.14051 D12 -0.00039 0.00001 0.00000 0.00101 0.00101 0.00063 D13 0.00008 0.00001 0.00000 -0.00171 -0.00171 -0.00163 D14 3.14128 0.00001 0.00000 0.00039 0.00039 -3.14152 D15 -3.14072 -0.00003 0.00000 -0.00149 -0.00149 3.14098 D16 -0.00162 0.00001 0.00000 0.00377 0.00377 0.00214 D17 0.00079 -0.00003 0.00000 -0.00084 -0.00084 -0.00005 D18 3.13989 0.00001 0.00000 0.00442 0.00442 -3.13888 D19 -0.00008 -0.00000 0.00000 0.00167 0.00167 0.00160 D20 3.14156 -0.00000 0.00000 0.00157 0.00157 -3.14005 D21 -3.14128 -0.00001 0.00000 -0.00046 -0.00046 3.14145 D22 0.00036 -0.00001 0.00000 -0.00056 -0.00056 -0.00020 D23 -0.00079 0.00002 0.00000 0.00092 0.00092 0.00014 D24 -3.14148 0.00000 0.00000 -0.00081 -0.00081 3.14089 D25 3.14076 0.00002 0.00000 0.00103 0.00103 -3.14140 D26 0.00007 0.00000 0.00000 -0.00071 -0.00071 -0.00064 D27 0.00165 -0.00004 0.00000 -0.00346 -0.00346 -0.00181 D28 3.14137 0.00001 0.00000 -0.00127 -0.00128 3.14010 D29 -3.14084 -0.00002 0.00000 -0.00173 -0.00173 3.14062 D30 -0.00112 0.00003 0.00000 0.00046 0.00046 -0.00066 D31 -0.00167 0.00005 0.00000 0.00343 0.00343 0.00176 D32 -3.14081 0.00001 0.00000 -0.00173 -0.00173 3.14065 D33 -3.14139 -0.00000 0.00000 0.00125 0.00125 -3.14014 D34 0.00265 -0.00004 0.00000 -0.00391 -0.00391 -0.00126 D35 -0.04675 0.00022 0.00000 0.02521 0.02521 -0.02154 D36 0.00058 -0.00011 0.00000 -0.00234 -0.00234 -0.00176 D37 3.13752 0.00003 0.00000 0.00455 0.00455 -3.14112 D38 -3.13252 -0.00017 0.00000 -0.01460 -0.01459 3.13607 D39 0.00441 -0.00004 0.00000 -0.00770 -0.00771 -0.00329 D40 -0.00912 0.00009 0.00000 0.00595 0.00595 -0.00317 D41 3.13683 -0.00003 0.00000 -0.00049 -0.00050 3.13633 D42 0.00900 -0.00005 0.00000 -0.03786 -0.03786 -0.02886 D43 -3.13267 -0.00005 0.00000 -0.03721 -0.03721 3.11330 D44 -3.13716 0.00008 0.00000 -0.03110 -0.03110 3.11493 D45 0.00435 0.00008 0.00000 -0.03045 -0.03045 -0.02610 D46 0.04675 -0.00022 0.00000 -0.02521 -0.02521 0.02154 D47 3.14072 0.00003 0.00000 0.00149 0.00149 -3.14098 D48 0.00162 -0.00001 0.00000 -0.00377 -0.00377 -0.00214 D49 -0.00079 0.00003 0.00000 0.00084 0.00084 0.00005 D50 -3.13989 -0.00001 0.00000 -0.00442 -0.00442 3.13888 D51 -3.14159 -0.00001 0.00000 0.00108 0.00108 -3.14051 D52 0.00039 -0.00001 0.00000 -0.00101 -0.00101 -0.00063 D53 -0.00008 -0.00001 0.00000 0.00171 0.00171 0.00163 D54 -3.14128 -0.00001 0.00000 -0.00039 -0.00039 3.14152 D55 0.00167 -0.00005 0.00000 -0.00343 -0.00343 -0.00176 D56 3.14139 0.00000 0.00000 -0.00125 -0.00125 3.14014 D57 3.14081 -0.00001 0.00000 0.00173 0.00173 -3.14065 D58 -0.00265 0.00004 0.00000 0.00391 0.00391 0.00126 D59 -0.00165 0.00004 0.00000 0.00346 0.00346 0.00181 D60 3.14084 0.00002 0.00000 0.00173 0.00173 -3.14062 D61 -3.14137 -0.00001 0.00000 0.00127 0.00128 -3.14010 D62 0.00112 -0.00003 0.00000 -0.00046 -0.00046 0.00066 D63 0.00079 -0.00002 0.00000 -0.00092 -0.00092 -0.00014 D64 -3.14076 -0.00002 0.00000 -0.00103 -0.00103 3.14140 D65 3.14148 -0.00000 0.00000 0.00081 0.00081 -3.14089 D66 -0.00007 -0.00000 0.00000 0.00071 0.00071 0.00064 D67 0.00008 0.00000 0.00000 -0.00167 -0.00167 -0.00160 D68 3.14128 0.00001 0.00000 0.00046 0.00046 -3.14145 D69 -3.14156 0.00000 0.00000 -0.00157 -0.00157 3.14005 D70 -0.00036 0.00001 0.00000 0.00056 0.00056 0.00020 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.120131 0.001800 NO RMS Displacement 0.029480 0.001200 NO Predicted change in Energy=-1.281229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004667 -0.081414 0.001519 2 6 0 0.001633 -0.029371 1.481485 3 6 0 1.225542 0.057380 2.157365 4 6 0 1.265170 0.109615 3.543790 5 6 0 0.083093 0.074165 4.278605 6 6 0 -1.139433 -0.014063 3.617761 7 6 0 -1.181208 -0.064406 2.231134 8 1 0 -2.142663 -0.133670 1.740772 9 1 0 -2.062189 -0.043404 4.184114 10 1 0 0.113297 0.114244 5.360842 11 1 0 2.218937 0.178021 4.052637 12 1 0 2.139916 0.084643 1.580928 13 8 0 1.155095 -0.073125 -0.587911 14 6 0 -1.164454 -0.135681 -0.774123 15 6 0 -1.045781 -0.181600 -2.172414 16 8 0 0.130582 -0.170838 -2.708172 17 6 0 -2.207067 -0.240026 -3.089484 18 6 0 -3.527941 -0.288226 -2.625498 19 6 0 -4.588288 -0.342999 -3.519745 20 6 0 -4.347832 -0.348436 -4.891321 21 6 0 -3.039050 -0.300902 -5.363917 22 6 0 -1.977456 -0.248107 -4.471333 23 1 0 -0.958783 -0.210897 -4.831919 24 1 0 -2.846184 -0.305067 -6.429779 25 1 0 -5.176935 -0.390313 -5.587446 26 1 0 -5.604214 -0.381226 -3.146210 27 1 0 -3.740015 -0.286018 -1.564995 28 1 0 -2.132121 -0.138474 -0.306416 29 1 0 0.846644 -0.115545 -1.746817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480884 0.000000 3 C 2.481425 1.400819 0.000000 4 C 3.764710 2.422591 1.387975 0.000000 5 C 4.280634 2.800221 2.409385 1.392306 0.000000 6 C 3.793509 2.421970 2.780462 2.408917 1.392504 7 C 2.525426 1.400826 2.410959 2.781746 2.410352 8 H 2.763831 2.162432 3.399243 3.863080 3.381979 9 H 4.665559 3.400553 3.863553 3.391864 2.150577 10 H 5.363994 3.883621 3.391547 2.151397 1.083400 11 H 4.624052 3.401510 2.143232 1.083179 2.150274 12 H 2.661089 2.143629 1.081250 2.149101 3.392359 13 O 1.292664 2.369555 2.749279 4.137205 4.985365 14 C 1.404069 2.541422 3.787212 4.960606 5.208692 15 C 2.416498 3.804106 4.895202 6.172543 6.554039 16 O 2.714088 4.194027 4.992441 6.360265 6.991233 17 C 3.804106 5.080992 6.276996 7.495265 7.722194 18 C 4.407189 5.421458 6.752098 7.822551 7.799842 19 C 5.793355 6.795442 8.135755 9.184844 9.100005 20 C 6.554039 7.722194 8.995062 10.142321 10.193097 21 C 6.172543 7.495265 8.653600 9.901620 10.142321 22 C 4.895202 6.276996 7.368321 8.653600 8.995062 23 H 4.930226 6.388616 7.327574 8.671863 9.174335 24 H 7.038392 8.412738 9.510487 10.795706 11.108284 25 H 7.627643 8.770269 10.058540 11.186157 11.190290 26 H 6.438760 7.277697 8.658282 9.601325 9.363798 27 H 4.064292 4.831856 6.215355 7.162966 6.992392 28 H 2.159617 2.785928 4.169230 5.140741 5.096549 29 H 1.940816 3.338173 3.926334 5.311910 6.076571 6 7 8 9 10 6 C 0.000000 7 C 1.388169 0.000000 8 H 2.131634 1.081503 0.000000 9 H 1.083095 2.142591 2.446333 0.000000 10 H 2.150379 3.391568 4.272672 2.478363 0.000000 11 H 3.391852 3.864923 4.946254 4.288864 2.479756 12 H 3.861678 3.387455 4.291118 4.944760 4.289034 13 O 4.791244 3.661339 4.037529 5.755347 6.042195 14 C 4.393639 3.006149 2.698443 5.039698 6.271596 15 C 5.793355 4.407189 4.064292 6.438760 7.627643 16 O 6.454063 5.111640 4.996211 7.233815 8.074067 17 C 6.795442 5.421458 4.831856 7.277697 8.770269 18 C 6.690173 5.398530 4.583361 6.969877 8.786480 19 C 7.933901 6.690173 5.804993 8.112976 10.058768 20 C 9.100005 7.799842 6.992392 9.363798 11.190290 21 C 9.184844 7.822551 7.162966 9.601325 11.186157 22 C 8.135755 6.752098 6.215355 8.658282 10.058540 23 H 8.453903 7.068073 6.678908 9.084845 10.254144 24 H 10.195624 8.822782 8.202574 10.646024 12.163598 25 H 10.058768 8.786480 7.935707 10.261840 12.169887 26 H 8.112976 6.969877 5.993848 8.148234 10.261840 27 H 5.804993 4.583361 3.674620 5.993848 7.935707 28 H 4.049700 2.710882 2.047221 4.492080 6.101114 29 H 5.721319 4.465299 4.593426 6.606243 7.149085 11 12 13 14 15 11 H 0.000000 12 H 2.474734 0.000000 13 O 4.767548 2.387179 0.000000 14 C 5.902826 4.063701 2.327852 0.000000 15 C 7.038392 4.930226 2.714088 1.404069 0.000000 16 O 7.084593 4.743318 2.356837 2.327852 1.292664 17 C 8.412738 6.388616 4.194027 2.541422 1.480884 18 C 8.822782 7.068073 5.111640 3.006149 2.525426 19 C 10.195624 8.453903 6.454063 4.393639 3.793509 20 C 11.108284 9.174335 6.991233 5.208692 4.280634 21 C 10.795706 8.671863 6.360265 4.960606 3.764710 22 C 9.510487 7.327574 4.992441 3.787212 2.481425 23 H 9.443754 7.128386 4.743318 4.063701 2.661089 24 H 11.652033 9.443754 7.084593 5.902826 4.624052 25 H 12.163598 10.254144 8.074067 6.271596 5.363994 26 H 10.646024 9.084845 7.233815 5.039698 4.665559 27 H 8.202574 6.678908 4.996211 2.698443 2.763831 28 H 6.167107 4.675698 3.299894 1.074773 2.159617 29 H 5.966828 3.575824 1.200002 2.234066 1.940816 16 17 18 19 20 16 O 0.000000 17 C 2.369555 0.000000 18 C 3.661339 1.400826 0.000000 19 C 4.791244 2.421970 1.388169 0.000000 20 C 4.985365 2.800221 2.410352 1.392504 0.000000 21 C 4.137205 2.422591 2.781746 2.408917 1.392306 22 C 2.749279 1.400819 2.410959 2.780462 2.409385 23 H 2.387179 2.143629 3.387455 3.861678 3.392359 24 H 4.767548 3.401510 3.864923 3.391852 2.150274 25 H 6.042195 3.883621 3.391568 2.150379 1.083400 26 H 5.755347 3.400553 2.142591 1.083095 2.150577 27 H 4.037529 2.162432 1.081503 2.131634 3.381979 28 H 3.299894 2.785928 2.710882 4.049700 5.096549 29 H 1.200002 3.338173 4.465299 5.721319 6.076571 21 22 23 24 25 21 C 0.000000 22 C 1.387975 0.000000 23 H 2.149101 1.081250 0.000000 24 H 1.083179 2.143232 2.474734 0.000000 25 H 2.151397 3.391547 4.289034 2.479756 0.000000 26 H 3.391864 3.863553 4.944760 4.288864 2.478363 27 H 3.863080 3.399243 4.291118 4.946254 4.272672 28 H 5.140741 4.169230 4.675698 6.167107 6.101114 29 H 5.311910 3.926334 3.575824 5.966828 7.149085 26 27 28 29 26 H 0.000000 27 H 2.446333 0.000000 28 H 4.492080 2.047221 0.000000 29 H 6.606243 4.593426 3.308824 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.729047 0.011715 -1.208249 2 6 0 0.082479 0.002519 -2.540496 3 6 0 0.891031 -0.021362 -3.684161 4 6 0 0.323614 -0.031956 -4.950810 5 6 0 -1.060962 -0.016955 -5.096548 6 6 0 -1.874847 0.008886 -3.966951 7 6 0 -1.309240 0.017508 -2.699265 8 1 0 -1.962109 0.038560 -1.837310 9 1 0 -2.952547 0.022053 -4.074117 10 1 0 -1.504553 -0.024556 -6.084943 11 1 0 0.961496 -0.051885 -5.826016 12 1 0 1.965542 -0.033040 -3.564193 13 8 0 2.021277 0.026944 -1.178418 14 6 0 0.013888 0.002188 0.000000 15 6 0 0.729047 0.011715 1.208249 16 8 0 2.021277 0.026944 1.178418 17 6 0 0.082479 0.002519 2.540496 18 6 0 -1.309240 0.017508 2.699265 19 6 0 -1.874847 0.008886 3.966951 20 6 0 -1.060962 -0.016955 5.096548 21 6 0 0.323614 -0.031956 4.950810 22 6 0 0.891031 -0.021362 3.684161 23 1 0 1.965542 -0.033040 3.564193 24 1 0 0.961496 -0.051885 5.826016 25 1 0 -1.504553 -0.024556 6.084943 26 1 0 -2.952547 0.022053 4.074117 27 1 0 -1.962109 0.038560 1.837310 28 1 0 -1.060738 -0.015611 -0.000000 29 1 0 2.247839 0.024843 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3906278 0.1994934 0.1744764 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.4082609522 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 9.09D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15980592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1664 122. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1417 674. Error on total polarization charges = 0.01709 SCF Done: E(RB3LYP) = -729.498828485 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000287568 0.000066557 -0.000243847 2 6 0.000042973 -0.000039115 0.000196605 3 6 -0.000002728 0.000089406 -0.000029222 4 6 0.000117373 0.000000031 0.000035705 5 6 -0.000031527 -0.000070318 -0.000052641 6 6 -0.000010876 0.000090904 0.000059255 7 6 -0.000180677 -0.000072188 -0.000048153 8 1 0.000002149 -0.000027120 -0.000048812 9 1 -0.000039126 0.000003446 -0.000007853 10 1 0.000030332 0.000004136 -0.000003885 11 1 0.000045368 -0.000000392 0.000018715 12 1 0.000076747 -0.000015532 0.000003234 13 8 -0.000254996 0.000214987 0.000189612 14 6 -0.000223405 -0.000102407 0.000112669 15 6 0.000367210 0.000074152 -0.000079027 16 8 -0.000314677 0.000209295 0.000066101 17 6 -0.000125628 -0.000055196 -0.000152319 18 6 -0.000072131 -0.000061836 0.000176487 19 6 -0.000056387 0.000086563 -0.000034932 20 6 0.000024095 -0.000065013 0.000062469 21 6 0.000045087 -0.000006864 -0.000113892 22 6 0.000017936 0.000091377 0.000013542 23 1 0.000045773 -0.000018486 -0.000060868 24 1 0.000013599 -0.000003422 -0.000047032 25 1 0.000021758 0.000003318 -0.000021629 26 1 -0.000018321 0.000005430 0.000035203 27 1 0.000040491 -0.000023463 0.000030539 28 1 0.000034782 0.000057676 -0.000019465 29 1 0.000117238 -0.000435924 -0.000036560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435924 RMS 0.000115099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251988 RMS 0.000055476 Search for a saddle point. Step number 6 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00099 0.00693 0.01012 0.01735 0.01737 Eigenvalues --- 0.01772 0.02028 0.02064 0.02070 0.02134 Eigenvalues --- 0.02136 0.02149 0.02152 0.02160 0.02160 Eigenvalues --- 0.02181 0.02185 0.02187 0.02199 0.02204 Eigenvalues --- 0.02210 0.02212 0.02228 0.02256 0.02445 Eigenvalues --- 0.03382 0.15984 0.15988 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16065 0.21036 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22077 0.23429 0.23473 Eigenvalues --- 0.23582 0.24657 0.24757 0.25000 0.25000 Eigenvalues --- 0.25004 0.25345 0.34408 0.34430 0.35336 Eigenvalues --- 0.35355 0.35480 0.35483 0.35501 0.35559 Eigenvalues --- 0.35564 0.35566 0.35695 0.35705 0.36364 Eigenvalues --- 0.41724 0.41726 0.42345 0.42349 0.42742 Eigenvalues --- 0.44044 0.45624 0.45710 0.45961 0.46229 Eigenvalues --- 0.46831 0.46832 0.47599 0.47607 0.64116 Eigenvalues --- 0.68952 Eigenvectors required to have negative eigenvalues: D4 D42 D43 D3 D2 1 0.35875 -0.35875 -0.35287 0.35287 0.34133 D44 D45 D1 D10 D38 1 -0.34133 -0.33545 0.33545 0.08098 -0.08098 RFO step: Lambda0=9.362129578D-06 Lambda=-3.40664944D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02540517 RMS(Int)= 0.00015120 Iteration 2 RMS(Cart)= 0.00039365 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000086 ClnCor: largest displacement from symmetrization is 3.94D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79846 0.00012 0.00000 -0.00000 -0.00000 2.79846 R2 2.44278 -0.00025 0.00000 -0.00014 -0.00014 2.44264 R3 2.65331 0.00011 0.00000 0.00005 0.00005 2.65335 R4 2.64716 0.00010 0.00000 -0.00001 -0.00001 2.64715 R5 2.64718 0.00007 0.00000 -0.00001 -0.00001 2.64717 R6 2.62289 0.00000 0.00000 0.00002 0.00002 2.62291 R7 2.04327 0.00006 0.00000 0.00008 0.00008 2.04334 R8 2.63108 0.00007 0.00000 0.00004 0.00004 2.63111 R9 2.04691 0.00005 0.00000 0.00002 0.00002 2.04693 R10 2.63145 0.00010 0.00000 0.00001 0.00001 2.63146 R11 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 R12 2.62326 0.00005 0.00000 0.00004 0.00004 2.62330 R13 2.04675 0.00003 0.00000 0.00001 0.00001 2.04677 R14 2.04374 0.00002 0.00000 0.00004 0.00004 2.04379 R15 2.26768 0.00005 0.00000 0.00017 0.00017 2.26784 R16 2.65331 0.00011 0.00000 0.00005 0.00005 2.65335 R17 2.03103 -0.00004 0.00000 -0.00000 -0.00000 2.03103 R18 2.44278 -0.00025 0.00000 -0.00014 -0.00014 2.44264 R19 2.79846 0.00012 0.00000 -0.00000 -0.00000 2.79846 R20 2.26768 0.00005 0.00000 0.00017 0.00017 2.26784 R21 2.64718 0.00007 0.00000 -0.00001 -0.00001 2.64717 R22 2.64716 0.00010 0.00000 -0.00001 -0.00001 2.64715 R23 2.62326 0.00005 0.00000 0.00004 0.00004 2.62330 R24 2.04374 0.00002 0.00000 0.00004 0.00004 2.04379 R25 2.63145 0.00010 0.00000 0.00001 0.00001 2.63146 R26 2.04675 0.00003 0.00000 0.00001 0.00001 2.04677 R27 2.63108 0.00007 0.00000 0.00004 0.00004 2.63111 R28 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 R29 2.62289 0.00000 0.00000 0.00002 0.00002 2.62291 R30 2.04691 0.00005 0.00000 0.00002 0.00002 2.04693 R31 2.04327 0.00006 0.00000 0.00008 0.00008 2.04334 A1 2.04575 -0.00005 0.00000 0.00006 0.00006 2.04580 A2 2.15524 0.00002 0.00000 -0.00020 -0.00020 2.15504 A3 2.08220 0.00004 0.00000 0.00015 0.00015 2.08234 A4 2.07439 -0.00002 0.00000 0.00012 0.00012 2.07451 A5 2.13609 -0.00009 0.00000 -0.00035 -0.00035 2.13575 A6 2.07270 0.00011 0.00000 0.00023 0.00023 2.07293 A7 2.10508 -0.00002 0.00000 -0.00013 -0.00013 2.10495 A8 2.07510 0.00005 0.00000 0.00017 0.00017 2.07527 A9 2.10300 -0.00003 0.00000 -0.00004 -0.00004 2.10296 A10 2.09668 -0.00007 0.00000 -0.00005 -0.00005 2.09664 A11 2.09066 0.00003 0.00000 0.00005 0.00005 2.09071 A12 2.09584 0.00004 0.00000 -0.00000 -0.00000 2.09584 A13 2.09038 0.00009 0.00000 0.00013 0.00013 2.09051 A14 2.09739 -0.00008 0.00000 -0.00011 -0.00011 2.09728 A15 2.09542 -0.00001 0.00000 -0.00002 -0.00002 2.09540 A16 2.09759 -0.00002 0.00000 -0.00005 -0.00005 2.09754 A17 2.09616 0.00004 0.00000 0.00002 0.00002 2.09618 A18 2.08944 -0.00002 0.00000 0.00003 0.00003 2.08947 A19 2.10393 -0.00009 0.00000 -0.00013 -0.00013 2.10380 A20 2.10554 -0.00000 0.00000 -0.00024 -0.00024 2.10530 A21 2.07371 0.00009 0.00000 0.00038 0.00038 2.07409 A22 1.78378 0.00004 0.00000 0.00006 0.00005 1.78384 A23 2.07263 -0.00008 0.00000 -0.00015 -0.00015 2.07248 A24 2.10527 0.00004 0.00000 0.00008 0.00008 2.10535 A25 2.10527 0.00004 0.00000 0.00008 0.00008 2.10535 A26 2.08220 0.00004 0.00000 0.00015 0.00015 2.08234 A27 2.15524 0.00002 0.00000 -0.00020 -0.00020 2.15504 A28 2.04575 -0.00005 0.00000 0.00006 0.00006 2.04580 A29 1.78378 0.00004 0.00000 0.00006 0.00005 1.78384 A30 2.13609 -0.00009 0.00000 -0.00035 -0.00035 2.13575 A31 2.07439 -0.00002 0.00000 0.00012 0.00012 2.07451 A32 2.07270 0.00011 0.00000 0.00023 0.00023 2.07293 A33 2.10393 -0.00009 0.00000 -0.00013 -0.00013 2.10380 A34 2.10554 -0.00000 0.00000 -0.00024 -0.00024 2.10530 A35 2.07371 0.00009 0.00000 0.00038 0.00038 2.07409 A36 2.09759 -0.00002 0.00000 -0.00005 -0.00005 2.09754 A37 2.08944 -0.00002 0.00000 0.00003 0.00003 2.08947 A38 2.09616 0.00004 0.00000 0.00002 0.00002 2.09618 A39 2.09038 0.00009 0.00000 0.00013 0.00013 2.09051 A40 2.09542 -0.00001 0.00000 -0.00002 -0.00002 2.09540 A41 2.09739 -0.00008 0.00000 -0.00011 -0.00011 2.09728 A42 2.09668 -0.00007 0.00000 -0.00005 -0.00005 2.09664 A43 2.09584 0.00004 0.00000 -0.00000 -0.00000 2.09584 A44 2.09066 0.00003 0.00000 0.00005 0.00005 2.09071 A45 2.10508 -0.00002 0.00000 -0.00013 -0.00013 2.10495 A46 2.07510 0.00005 0.00000 0.00017 0.00017 2.07527 A47 2.10300 -0.00003 0.00000 -0.00004 -0.00004 2.10296 A48 2.76169 -0.00007 0.00000 -0.00021 -0.00021 2.76148 D1 0.02610 0.00004 0.00000 -0.03259 -0.03259 -0.00649 D2 -3.11493 0.00004 0.00000 -0.03354 -0.03354 3.13472 D3 -3.11330 0.00002 0.00000 -0.03476 -0.03476 3.13512 D4 0.02886 0.00001 0.00000 -0.03571 -0.03571 -0.00685 D5 -3.13633 -0.00003 0.00000 -0.00256 -0.00256 -3.13889 D6 0.00317 -0.00000 0.00000 -0.00048 -0.00048 0.00269 D7 3.14112 -0.00000 0.00000 0.00102 0.00102 -3.14105 D8 0.00329 0.00004 0.00000 -0.00459 -0.00459 -0.00129 D9 0.00176 -0.00002 0.00000 -0.00119 -0.00119 0.00057 D10 -3.13607 0.00001 0.00000 -0.00680 -0.00680 3.14032 D11 3.14051 0.00001 0.00000 0.00058 0.00058 3.14109 D12 0.00063 -0.00001 0.00000 -0.00022 -0.00022 0.00041 D13 -0.00163 0.00001 0.00000 0.00150 0.00150 -0.00013 D14 -3.14152 -0.00001 0.00000 0.00070 0.00070 -3.14081 D15 3.14098 0.00001 0.00000 0.00050 0.00050 3.14147 D16 0.00214 0.00001 0.00000 -0.00263 -0.00263 -0.00048 D17 -0.00005 0.00001 0.00000 -0.00046 -0.00046 -0.00050 D18 -3.13888 0.00000 0.00000 -0.00358 -0.00358 3.14073 D19 0.00160 -0.00002 0.00000 -0.00122 -0.00122 0.00038 D20 -3.14005 -0.00002 0.00000 -0.00115 -0.00115 -3.14120 D21 3.14145 0.00001 0.00000 -0.00040 -0.00040 3.14105 D22 -0.00020 0.00001 0.00000 -0.00034 -0.00034 -0.00053 D23 0.00014 -0.00000 0.00000 -0.00013 -0.00013 0.00000 D24 3.14089 0.00001 0.00000 0.00051 0.00051 3.14140 D25 -3.14140 -0.00001 0.00000 -0.00020 -0.00020 3.14159 D26 -0.00064 0.00001 0.00000 0.00044 0.00044 -0.00020 D27 -0.00181 0.00003 0.00000 0.00117 0.00117 -0.00064 D28 3.14010 0.00001 0.00000 0.00160 0.00160 -3.14149 D29 3.14062 0.00002 0.00000 0.00053 0.00053 3.14115 D30 -0.00066 -0.00001 0.00000 0.00096 0.00096 0.00030 D31 0.00176 -0.00003 0.00000 -0.00087 -0.00087 0.00089 D32 3.14065 -0.00003 0.00000 0.00219 0.00219 -3.14035 D33 -3.14014 -0.00001 0.00000 -0.00130 -0.00130 -3.14144 D34 -0.00126 -0.00000 0.00000 0.00177 0.00177 0.00051 D35 -0.02154 0.00009 0.00000 0.00580 0.00580 -0.01574 D36 -0.00176 0.00002 0.00000 0.00119 0.00119 -0.00057 D37 -3.14112 0.00000 0.00000 -0.00102 -0.00102 3.14105 D38 3.13607 -0.00001 0.00000 0.00680 0.00680 -3.14032 D39 -0.00329 -0.00004 0.00000 0.00459 0.00459 0.00129 D40 -0.00317 0.00000 0.00000 0.00048 0.00048 -0.00269 D41 3.13633 0.00003 0.00000 0.00256 0.00256 3.13889 D42 -0.02886 -0.00001 0.00000 0.03571 0.03571 0.00685 D43 3.11330 -0.00002 0.00000 0.03476 0.03476 -3.13512 D44 3.11493 -0.00004 0.00000 0.03354 0.03354 -3.13472 D45 -0.02610 -0.00004 0.00000 0.03259 0.03259 0.00649 D46 0.02154 -0.00009 0.00000 -0.00580 -0.00580 0.01574 D47 -3.14098 -0.00001 0.00000 -0.00050 -0.00050 -3.14147 D48 -0.00214 -0.00001 0.00000 0.00263 0.00263 0.00048 D49 0.00005 -0.00001 0.00000 0.00046 0.00046 0.00050 D50 3.13888 -0.00000 0.00000 0.00358 0.00358 -3.14073 D51 -3.14051 -0.00001 0.00000 -0.00058 -0.00058 -3.14109 D52 -0.00063 0.00001 0.00000 0.00022 0.00022 -0.00041 D53 0.00163 -0.00001 0.00000 -0.00150 -0.00150 0.00013 D54 3.14152 0.00001 0.00000 -0.00070 -0.00070 3.14081 D55 -0.00176 0.00003 0.00000 0.00087 0.00087 -0.00089 D56 3.14014 0.00001 0.00000 0.00130 0.00130 3.14144 D57 -3.14065 0.00003 0.00000 -0.00219 -0.00219 3.14035 D58 0.00126 0.00000 0.00000 -0.00177 -0.00177 -0.00051 D59 0.00181 -0.00003 0.00000 -0.00117 -0.00117 0.00064 D60 -3.14062 -0.00002 0.00000 -0.00053 -0.00053 -3.14115 D61 -3.14010 -0.00001 0.00000 -0.00160 -0.00160 3.14149 D62 0.00066 0.00001 0.00000 -0.00096 -0.00096 -0.00030 D63 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00000 D64 3.14140 0.00001 0.00000 0.00020 0.00020 -3.14159 D65 -3.14089 -0.00001 0.00000 -0.00051 -0.00051 -3.14140 D66 0.00064 -0.00001 0.00000 -0.00044 -0.00044 0.00020 D67 -0.00160 0.00002 0.00000 0.00122 0.00122 -0.00038 D68 -3.14145 -0.00001 0.00000 0.00040 0.00040 -3.14105 D69 3.14005 0.00002 0.00000 0.00115 0.00115 3.14120 D70 0.00020 -0.00001 0.00000 0.00034 0.00034 0.00053 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.103517 0.001800 NO RMS Displacement 0.025399 0.001200 NO Predicted change in Energy= 3.021753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004290 -0.057448 0.000561 2 6 0 0.001589 -0.021006 1.480992 3 6 0 1.226337 0.041198 2.158045 4 6 0 1.266007 0.077506 3.544986 5 6 0 0.083083 0.051836 4.278882 6 6 0 -1.140348 -0.010406 3.616745 7 6 0 -1.182134 -0.046038 2.229641 8 1 0 -2.144197 -0.093093 1.737791 9 1 0 -2.063774 -0.030529 4.182421 10 1 0 0.113363 0.079972 5.361491 11 1 0 2.220407 0.125903 4.054962 12 1 0 2.141372 0.061361 1.582290 13 8 0 1.153762 -0.021852 -0.589559 14 6 0 -1.164382 -0.127573 -0.774532 15 6 0 -1.046130 -0.157632 -2.173314 16 8 0 0.129193 -0.119571 -2.709934 17 6 0 -2.207011 -0.231652 -3.089769 18 6 0 -3.528012 -0.269777 -2.625221 19 6 0 -4.588195 -0.339246 -3.518674 20 6 0 -4.347249 -0.370709 -4.889819 21 6 0 -3.038307 -0.333020 -5.362917 22 6 0 -1.976911 -0.264312 -4.471168 23 1 0 -0.958104 -0.234252 -4.832164 24 1 0 -2.845211 -0.357232 -6.428480 25 1 0 -5.176166 -0.424519 -5.585342 26 1 0 -5.604340 -0.368212 -3.144884 27 1 0 -3.740101 -0.245302 -1.564978 28 1 0 -2.131103 -0.159373 -0.305945 29 1 0 0.845233 -0.060766 -1.748660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480882 0.000000 3 C 2.481505 1.400813 0.000000 4 C 3.764717 2.422505 1.387984 0.000000 5 C 4.280442 2.800024 2.409376 1.392325 0.000000 6 C 3.793310 2.421894 2.780587 2.409029 1.392510 7 C 2.525180 1.400822 2.411113 2.781868 2.410340 8 H 2.763193 2.162299 3.399286 3.863230 3.382148 9 H 4.665359 3.400520 3.863686 3.391966 2.150601 10 H 5.363801 3.883422 3.391502 2.151345 1.083398 11 H 4.624172 3.401479 2.143279 1.083189 2.150297 12 H 2.661409 2.143762 1.081291 2.149116 3.392381 13 O 1.292592 2.369533 2.749285 4.137262 4.985329 14 C 1.404094 2.541305 3.787350 4.960553 5.208200 15 C 2.416434 3.803990 4.895336 6.172539 6.553613 16 O 2.714082 4.194027 4.992673 6.360441 6.991070 17 C 3.803990 5.080762 6.277091 7.495159 7.721523 18 C 4.406469 5.420420 6.751308 7.821424 7.798082 19 C 5.792697 6.794413 8.135026 9.183717 9.098113 20 C 6.553613 7.721523 8.994827 10.141769 10.191735 21 C 6.172539 7.495159 8.654022 9.901838 10.141769 22 C 4.895336 6.277091 7.368894 8.654022 8.994827 23 H 4.930790 6.389243 7.328756 8.672976 9.174806 24 H 7.038614 8.412910 9.511291 10.796348 11.108098 25 H 7.627200 8.769552 10.058279 11.185550 11.188813 26 H 6.437945 7.276381 8.657183 9.599724 9.361385 27 H 4.062839 4.829957 6.213572 7.160800 6.989687 28 H 2.159685 2.785797 4.169398 5.140636 5.095868 29 H 1.940868 3.338258 3.926573 5.312143 6.076579 6 7 8 9 10 6 C 0.000000 7 C 1.388190 0.000000 8 H 2.131905 1.081525 0.000000 9 H 1.083102 2.142634 2.446753 0.000000 10 H 2.150372 3.391559 4.272907 2.478375 0.000000 11 H 3.391945 3.865054 4.946414 4.288930 2.479670 12 H 3.861844 3.387667 4.291169 4.944934 4.289001 13 O 4.791249 3.661269 4.037099 5.755381 6.042169 14 C 4.392905 3.005332 2.696849 5.038820 6.271083 15 C 5.792697 4.406469 4.062839 6.437945 7.627200 16 O 6.453721 5.111203 4.995124 7.233367 8.073907 17 C 6.794413 5.420420 4.829957 7.276381 8.769552 18 C 6.688075 5.396563 4.580615 6.967440 8.784618 19 C 7.931582 6.688075 5.802081 8.110171 10.056725 20 C 9.098113 7.798082 6.989687 9.361385 11.188813 21 C 9.183717 7.821424 7.160800 9.599724 11.185550 22 C 8.135026 6.751308 6.213572 8.657183 10.058279 23 H 8.453838 7.067864 6.677653 9.084424 10.254627 24 H 10.194773 8.821889 8.200559 10.644651 12.163376 25 H 10.056725 8.784618 7.932904 10.259211 12.168270 26 H 8.110171 6.967440 5.990726 8.144878 10.259211 27 H 5.802081 4.580615 3.671289 5.990726 7.932904 28 H 4.048615 2.709720 2.044852 4.490720 6.100389 29 H 5.721245 4.465122 4.592720 6.606131 7.149104 11 12 13 14 15 11 H 0.000000 12 H 2.474777 0.000000 13 O 4.767719 2.387305 0.000000 14 C 5.902970 4.064272 2.327914 0.000000 15 C 7.038614 4.930790 2.714082 1.404094 0.000000 16 O 7.085002 4.743921 2.356964 2.327914 1.292592 17 C 8.412910 6.389243 4.194027 2.541305 1.480882 18 C 8.821889 7.067864 5.111203 3.005332 2.525180 19 C 10.194773 8.453838 6.453721 4.392905 3.793310 20 C 11.108098 9.174806 6.991070 5.208200 4.280442 21 C 10.796348 8.672976 6.360441 4.960553 3.764717 22 C 9.511291 7.328756 4.992673 3.787350 2.481505 23 H 9.445298 7.130172 4.743921 4.064272 2.661409 24 H 11.653174 9.445298 7.085002 5.902970 4.624172 25 H 12.163376 10.254627 8.073907 6.271083 5.363801 26 H 10.644651 9.084424 7.233367 5.038820 4.665359 27 H 8.200559 6.677653 4.995124 2.696849 2.763193 28 H 6.167214 4.676344 3.299953 1.074772 2.159685 29 H 5.967242 3.576327 1.200091 2.234265 1.940868 16 17 18 19 20 16 O 0.000000 17 C 2.369533 0.000000 18 C 3.661269 1.400822 0.000000 19 C 4.791249 2.421894 1.388190 0.000000 20 C 4.985329 2.800024 2.410340 1.392510 0.000000 21 C 4.137262 2.422505 2.781868 2.409029 1.392325 22 C 2.749285 1.400813 2.411113 2.780587 2.409376 23 H 2.387305 2.143762 3.387667 3.861844 3.392381 24 H 4.767719 3.401479 3.865054 3.391945 2.150297 25 H 6.042169 3.883422 3.391559 2.150372 1.083398 26 H 5.755381 3.400520 2.142634 1.083102 2.150601 27 H 4.037099 2.162299 1.081525 2.131905 3.382148 28 H 3.299953 2.785797 2.709720 4.048615 5.095868 29 H 1.200091 3.338258 4.465122 5.721245 6.076579 21 22 23 24 25 21 C 0.000000 22 C 1.387984 0.000000 23 H 2.149116 1.081291 0.000000 24 H 1.083189 2.143279 2.474777 0.000000 25 H 2.151345 3.391502 4.289001 2.479670 0.000000 26 H 3.391966 3.863686 4.944934 4.288930 2.478375 27 H 3.863230 3.399286 4.291169 4.946414 4.272907 28 H 5.140636 4.169398 4.676344 6.167214 6.100389 29 H 5.312143 3.926573 3.576327 5.967242 7.149104 26 27 28 29 26 H 0.000000 27 H 2.446753 0.000000 28 H 4.490720 2.044852 0.000000 29 H 6.606131 4.592720 3.309038 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.729547 -0.002523 -1.208217 2 6 0 0.082750 -0.000261 -2.540381 3 6 0 0.891054 0.005631 -3.684447 4 6 0 0.323124 0.007319 -4.950919 5 6 0 -1.061631 0.003605 -5.095867 6 6 0 -1.875253 -0.001804 -3.965791 7 6 0 -1.309138 -0.004258 -2.698281 8 1 0 -1.961460 -0.009645 -1.835644 9 1 0 -2.953087 -0.004809 -4.072439 10 1 0 -1.505564 0.005099 -6.084135 11 1 0 0.960686 0.011525 -5.826587 12 1 0 1.965734 0.007987 -3.565086 13 8 0 2.021792 -0.006331 -1.178482 14 6 0 0.014223 -0.000768 -0.000000 15 6 0 0.729547 -0.002523 1.208217 16 8 0 2.021792 -0.006331 1.178482 17 6 0 0.082750 -0.000261 2.540381 18 6 0 -1.309138 -0.004258 2.698281 19 6 0 -1.875253 -0.001804 3.965791 20 6 0 -1.061631 0.003605 5.095867 21 6 0 0.323124 0.007319 4.950919 22 6 0 0.891054 0.005631 3.684447 23 1 0 1.965734 0.007987 3.565086 24 1 0 0.960686 0.011525 5.826587 25 1 0 -1.505564 0.005099 6.084135 26 1 0 -2.953087 -0.004809 4.072439 27 1 0 -1.961460 -0.009645 1.835644 28 1 0 -1.060540 0.003570 0.000000 29 1 0 2.248467 -0.010488 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3903824 0.1995382 0.1744964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.4363779123 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.86D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1866 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2076 1114. Error on total polarization charges = 0.01714 SCF Done: E(RB3LYP) = -729.498826091 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000215824 0.000051388 -0.000198109 2 6 0.000031539 -0.000018225 0.000148559 3 6 0.000009423 0.000075698 -0.000010750 4 6 0.000097279 -0.000008078 0.000029888 5 6 -0.000018712 -0.000053495 -0.000039901 6 6 -0.000025763 0.000070645 0.000034408 7 6 -0.000137461 -0.000064821 -0.000016445 8 1 0.000015464 -0.000006932 0.000009292 9 1 -0.000033421 0.000003125 -0.000006927 10 1 0.000024089 0.000003875 -0.000000646 11 1 0.000038522 -0.000001542 0.000015088 12 1 0.000035583 -0.000031721 -0.000000522 13 8 -0.000208672 0.000202592 0.000125075 14 6 -0.000142360 -0.000035460 0.000070423 15 6 0.000287353 0.000058210 -0.000050078 16 8 -0.000234936 0.000200087 0.000070719 17 6 -0.000095915 -0.000030381 -0.000115212 18 6 -0.000070313 -0.000058416 0.000122521 19 6 -0.000045484 0.000068764 -0.000006405 20 6 0.000021496 -0.000049660 0.000043310 21 6 0.000037430 -0.000013787 -0.000093972 22 6 0.000011541 0.000075900 -0.000006366 23 1 0.000023687 -0.000032856 -0.000025141 24 1 0.000012218 -0.000004051 -0.000039348 25 1 0.000015351 0.000003041 -0.000018730 26 1 -0.000015485 0.000004836 0.000030192 27 1 0.000002602 -0.000008159 -0.000017326 28 1 0.000052274 -0.000002242 -0.000025155 29 1 0.000096850 -0.000398333 -0.000028440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398333 RMS 0.000092095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193101 RMS 0.000050692 Search for a saddle point. Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00096 0.00307 0.01012 0.01735 0.01737 Eigenvalues --- 0.01772 0.02009 0.02060 0.02070 0.02134 Eigenvalues --- 0.02136 0.02149 0.02151 0.02159 0.02160 Eigenvalues --- 0.02181 0.02185 0.02187 0.02196 0.02204 Eigenvalues --- 0.02209 0.02212 0.02230 0.02275 0.02445 Eigenvalues --- 0.03437 0.15985 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16065 0.21041 0.21192 0.21999 Eigenvalues --- 0.22000 0.22000 0.22087 0.23427 0.23473 Eigenvalues --- 0.23552 0.24657 0.24752 0.25000 0.25000 Eigenvalues --- 0.25010 0.25429 0.34408 0.34438 0.35336 Eigenvalues --- 0.35355 0.35480 0.35483 0.35501 0.35556 Eigenvalues --- 0.35564 0.35566 0.35695 0.35703 0.36369 Eigenvalues --- 0.41726 0.41728 0.42345 0.42350 0.42748 Eigenvalues --- 0.44044 0.45624 0.45709 0.45961 0.46234 Eigenvalues --- 0.46830 0.46832 0.47599 0.47605 0.64116 Eigenvalues --- 0.68935 Eigenvectors required to have negative eigenvalues: D4 D42 D3 D43 D2 1 -0.36025 0.36025 -0.35633 0.35633 -0.33855 D44 D1 D45 D10 D38 1 0.33855 -0.33464 0.33464 -0.08058 0.08058 RFO step: Lambda0=5.013427808D-07 Lambda=-6.84576635D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00842933 RMS(Int)= 0.00002129 Iteration 2 RMS(Cart)= 0.00004808 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 ClnCor: largest displacement from symmetrization is 2.79D-10 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79846 0.00016 0.00000 0.00074 0.00074 2.79920 R2 2.44264 -0.00019 0.00000 -0.00036 -0.00036 2.44229 R3 2.65335 0.00012 0.00000 0.00048 0.00049 2.65384 R4 2.64715 0.00008 0.00000 0.00027 0.00027 2.64742 R5 2.64717 0.00009 0.00000 0.00033 0.00033 2.64750 R6 2.62291 0.00000 0.00000 -0.00003 -0.00003 2.62288 R7 2.04334 0.00003 0.00000 0.00010 0.00010 2.04345 R8 2.63111 0.00005 0.00000 0.00010 0.00010 2.63121 R9 2.04693 0.00004 0.00000 0.00016 0.00016 2.04709 R10 2.63146 0.00008 0.00000 0.00023 0.00023 2.63170 R11 2.04733 0.00000 0.00000 -0.00002 -0.00002 2.04731 R12 2.62330 0.00003 0.00000 0.00005 0.00005 2.62335 R13 2.04677 0.00002 0.00000 0.00009 0.00009 2.04686 R14 2.04379 -0.00002 0.00000 -0.00016 -0.00016 2.04362 R15 2.26784 0.00000 0.00000 -0.00002 -0.00003 2.26781 R16 2.65335 0.00012 0.00000 0.00048 0.00049 2.65384 R17 2.03103 -0.00006 0.00000 -0.00041 -0.00041 2.03061 R18 2.44264 -0.00019 0.00000 -0.00036 -0.00036 2.44229 R19 2.79846 0.00016 0.00000 0.00074 0.00074 2.79920 R20 2.26784 0.00000 0.00000 -0.00002 -0.00003 2.26781 R21 2.64717 0.00009 0.00000 0.00033 0.00033 2.64750 R22 2.64715 0.00008 0.00000 0.00027 0.00027 2.64742 R23 2.62330 0.00003 0.00000 0.00005 0.00005 2.62335 R24 2.04379 -0.00002 0.00000 -0.00016 -0.00016 2.04362 R25 2.63146 0.00008 0.00000 0.00023 0.00023 2.63170 R26 2.04677 0.00002 0.00000 0.00009 0.00009 2.04686 R27 2.63111 0.00005 0.00000 0.00010 0.00010 2.63121 R28 2.04733 0.00000 0.00000 -0.00002 -0.00002 2.04731 R29 2.62291 0.00000 0.00000 -0.00003 -0.00003 2.62288 R30 2.04693 0.00004 0.00000 0.00016 0.00016 2.04709 R31 2.04334 0.00003 0.00000 0.00010 0.00010 2.04345 A1 2.04580 -0.00012 0.00000 -0.00098 -0.00097 2.04483 A2 2.15504 0.00012 0.00000 0.00108 0.00109 2.15613 A3 2.08234 -0.00000 0.00000 -0.00011 -0.00012 2.08223 A4 2.07451 -0.00010 0.00000 -0.00077 -0.00077 2.07374 A5 2.13575 0.00005 0.00000 0.00063 0.00063 2.13638 A6 2.07293 0.00004 0.00000 0.00013 0.00013 2.07306 A7 2.10495 0.00001 0.00000 0.00016 0.00016 2.10511 A8 2.07527 0.00001 0.00000 0.00002 0.00002 2.07530 A9 2.10296 -0.00002 0.00000 -0.00018 -0.00018 2.10278 A10 2.09664 -0.00006 0.00000 -0.00037 -0.00037 2.09626 A11 2.09071 0.00002 0.00000 0.00017 0.00017 2.09088 A12 2.09584 0.00003 0.00000 0.00020 0.00020 2.09604 A13 2.09051 0.00007 0.00000 0.00038 0.00038 2.09089 A14 2.09728 -0.00006 0.00000 -0.00038 -0.00038 2.09689 A15 2.09540 -0.00001 0.00000 0.00001 0.00001 2.09541 A16 2.09754 -0.00001 0.00000 -0.00004 -0.00004 2.09750 A17 2.09618 0.00003 0.00000 0.00019 0.00019 2.09637 A18 2.08947 -0.00002 0.00000 -0.00016 -0.00016 2.08931 A19 2.10380 -0.00006 0.00000 -0.00026 -0.00026 2.10354 A20 2.10530 0.00003 0.00000 0.00026 0.00026 2.10556 A21 2.07409 0.00003 0.00000 -0.00001 -0.00001 2.07408 A22 1.78384 0.00005 0.00000 0.00040 0.00037 1.78420 A23 2.07248 -0.00006 0.00000 -0.00013 -0.00013 2.07235 A24 2.10535 0.00003 0.00000 0.00007 0.00006 2.10541 A25 2.10535 0.00003 0.00000 0.00007 0.00006 2.10541 A26 2.08234 -0.00000 0.00000 -0.00011 -0.00012 2.08223 A27 2.15504 0.00012 0.00000 0.00108 0.00109 2.15613 A28 2.04580 -0.00012 0.00000 -0.00098 -0.00097 2.04483 A29 1.78384 0.00005 0.00000 0.00040 0.00037 1.78420 A30 2.13575 0.00005 0.00000 0.00063 0.00063 2.13638 A31 2.07451 -0.00010 0.00000 -0.00077 -0.00077 2.07374 A32 2.07293 0.00004 0.00000 0.00013 0.00013 2.07306 A33 2.10380 -0.00006 0.00000 -0.00026 -0.00026 2.10354 A34 2.10530 0.00003 0.00000 0.00026 0.00026 2.10556 A35 2.07409 0.00003 0.00000 -0.00001 -0.00001 2.07408 A36 2.09754 -0.00001 0.00000 -0.00004 -0.00004 2.09750 A37 2.08947 -0.00002 0.00000 -0.00016 -0.00016 2.08931 A38 2.09618 0.00003 0.00000 0.00019 0.00019 2.09637 A39 2.09051 0.00007 0.00000 0.00038 0.00038 2.09089 A40 2.09540 -0.00001 0.00000 0.00001 0.00001 2.09541 A41 2.09728 -0.00006 0.00000 -0.00038 -0.00038 2.09689 A42 2.09664 -0.00006 0.00000 -0.00037 -0.00037 2.09626 A43 2.09584 0.00003 0.00000 0.00020 0.00020 2.09604 A44 2.09071 0.00002 0.00000 0.00017 0.00017 2.09088 A45 2.10495 0.00001 0.00000 0.00016 0.00016 2.10511 A46 2.07527 0.00001 0.00000 0.00002 0.00002 2.07530 A47 2.10296 -0.00002 0.00000 -0.00018 -0.00018 2.10278 A48 2.76148 -0.00004 0.00000 -0.00030 -0.00035 2.76113 D1 -0.00649 0.00001 0.00000 0.00803 0.00803 0.00154 D2 3.13472 0.00001 0.00000 0.00839 0.00839 -3.14008 D3 3.13512 -0.00002 0.00000 0.00871 0.00871 -3.13935 D4 -0.00685 -0.00001 0.00000 0.00907 0.00908 0.00222 D5 -3.13889 -0.00004 0.00000 -0.00376 -0.00377 3.14053 D6 0.00269 -0.00001 0.00000 -0.00442 -0.00442 -0.00174 D7 -3.14105 0.00002 0.00000 -0.00227 -0.00228 3.13986 D8 -0.00129 0.00001 0.00000 0.00274 0.00274 0.00145 D9 0.00057 -0.00001 0.00000 -0.00157 -0.00158 -0.00101 D10 3.14032 -0.00002 0.00000 0.00344 0.00344 -3.13942 D11 3.14109 0.00002 0.00000 0.00060 0.00060 -3.14150 D12 0.00041 -0.00001 0.00000 -0.00065 -0.00065 -0.00024 D13 -0.00013 0.00001 0.00000 0.00024 0.00024 0.00012 D14 -3.14081 -0.00002 0.00000 -0.00100 -0.00100 3.14137 D15 3.14147 0.00001 0.00000 0.00043 0.00043 -3.14128 D16 -0.00048 -0.00000 0.00000 0.00093 0.00093 0.00045 D17 -0.00050 0.00001 0.00000 0.00079 0.00079 0.00029 D18 3.14073 0.00000 0.00000 0.00129 0.00129 -3.14117 D19 0.00038 -0.00002 0.00000 -0.00060 -0.00060 -0.00022 D20 -3.14120 -0.00002 0.00000 -0.00055 -0.00055 3.14143 D21 3.14105 0.00001 0.00000 0.00066 0.00066 -3.14148 D22 -0.00053 0.00001 0.00000 0.00071 0.00071 0.00018 D23 0.00000 -0.00000 0.00000 -0.00007 -0.00007 -0.00007 D24 3.14140 0.00001 0.00000 0.00029 0.00029 -3.14150 D25 3.14159 -0.00000 0.00000 -0.00012 -0.00012 3.14146 D26 -0.00020 0.00001 0.00000 0.00024 0.00024 0.00003 D27 -0.00064 0.00002 0.00000 0.00110 0.00110 0.00047 D28 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14157 D29 3.14115 0.00001 0.00000 0.00074 0.00074 -3.14129 D30 0.00030 -0.00001 0.00000 -0.00048 -0.00048 -0.00018 D31 0.00089 -0.00003 0.00000 -0.00147 -0.00147 -0.00058 D32 -3.14035 -0.00002 0.00000 -0.00196 -0.00196 3.14088 D33 -3.14144 -0.00001 0.00000 -0.00025 -0.00025 3.14150 D34 0.00051 0.00000 0.00000 -0.00074 -0.00074 -0.00023 D35 -0.01574 0.00008 0.00000 0.02764 0.02764 0.01189 D36 -0.00057 0.00001 0.00000 0.00157 0.00158 0.00101 D37 3.14105 -0.00002 0.00000 0.00227 0.00228 -3.13986 D38 -3.14032 0.00002 0.00000 -0.00344 -0.00344 3.13942 D39 0.00129 -0.00001 0.00000 -0.00274 -0.00274 -0.00145 D40 -0.00269 0.00001 0.00000 0.00442 0.00442 0.00174 D41 3.13889 0.00004 0.00000 0.00376 0.00377 -3.14053 D42 0.00685 0.00001 0.00000 -0.00907 -0.00908 -0.00222 D43 -3.13512 0.00002 0.00000 -0.00871 -0.00871 3.13935 D44 -3.13472 -0.00001 0.00000 -0.00839 -0.00839 3.14008 D45 0.00649 -0.00001 0.00000 -0.00803 -0.00803 -0.00154 D46 0.01574 -0.00008 0.00000 -0.02764 -0.02764 -0.01189 D47 -3.14147 -0.00001 0.00000 -0.00043 -0.00043 3.14128 D48 0.00048 0.00000 0.00000 -0.00093 -0.00093 -0.00045 D49 0.00050 -0.00001 0.00000 -0.00079 -0.00079 -0.00029 D50 -3.14073 -0.00000 0.00000 -0.00129 -0.00129 3.14117 D51 -3.14109 -0.00002 0.00000 -0.00060 -0.00060 3.14150 D52 -0.00041 0.00001 0.00000 0.00065 0.00065 0.00024 D53 0.00013 -0.00001 0.00000 -0.00024 -0.00024 -0.00012 D54 3.14081 0.00002 0.00000 0.00100 0.00100 -3.14137 D55 -0.00089 0.00003 0.00000 0.00147 0.00147 0.00058 D56 3.14144 0.00001 0.00000 0.00025 0.00025 -3.14150 D57 3.14035 0.00002 0.00000 0.00196 0.00196 -3.14088 D58 -0.00051 -0.00000 0.00000 0.00074 0.00074 0.00023 D59 0.00064 -0.00002 0.00000 -0.00110 -0.00110 -0.00047 D60 -3.14115 -0.00001 0.00000 -0.00074 -0.00074 3.14129 D61 3.14149 -0.00000 0.00000 0.00012 0.00012 -3.14157 D62 -0.00030 0.00001 0.00000 0.00048 0.00048 0.00018 D63 -0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D64 -3.14159 0.00000 0.00000 0.00012 0.00012 -3.14146 D65 -3.14140 -0.00001 0.00000 -0.00029 -0.00029 3.14150 D66 0.00020 -0.00001 0.00000 -0.00024 -0.00024 -0.00003 D67 -0.00038 0.00002 0.00000 0.00060 0.00060 0.00022 D68 -3.14105 -0.00001 0.00000 -0.00066 -0.00066 3.14148 D69 3.14120 0.00002 0.00000 0.00055 0.00055 -3.14143 D70 0.00053 -0.00001 0.00000 -0.00071 -0.00071 -0.00018 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.038228 0.001800 NO RMS Displacement 0.008442 0.001200 NO Predicted change in Energy=-3.178167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001741 -0.064610 0.002317 2 6 0 0.000546 -0.023215 1.483011 3 6 0 1.226404 0.046820 2.157580 4 6 0 1.268786 0.087291 3.544311 5 6 0 0.087181 0.058742 4.280320 6 6 0 -1.137457 -0.010468 3.620849 7 6 0 -1.181860 -0.051509 2.233950 8 1 0 -2.144568 -0.105781 1.744300 9 1 0 -2.059763 -0.032966 4.188351 10 1 0 0.119577 0.090394 5.362760 11 1 0 2.224010 0.141221 4.052361 12 1 0 2.140331 0.068563 1.580022 13 8 0 1.151184 -0.034933 -0.587773 14 6 0 -1.167291 -0.132462 -0.772901 15 6 0 -1.048831 -0.164809 -2.171873 16 8 0 0.126664 -0.132647 -2.708047 17 6 0 -2.209159 -0.233966 -3.090037 18 6 0 -3.531014 -0.275560 -2.627692 19 6 0 -4.589604 -0.339718 -3.523469 20 6 0 -4.346074 -0.364082 -4.894428 21 6 0 -3.036403 -0.323318 -5.365402 22 6 0 -1.976708 -0.258678 -4.471353 23 1 0 -0.957236 -0.226869 -4.830484 24 1 0 -2.841486 -0.341903 -6.430831 25 1 0 -5.173668 -0.414451 -5.591765 26 1 0 -5.606395 -0.371228 -3.151507 27 1 0 -3.744965 -0.258420 -1.567768 28 1 0 -2.134151 -0.156187 -0.304619 29 1 0 0.843172 -0.080996 -1.746732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481273 0.000000 3 C 2.481406 1.400956 0.000000 4 C 3.764864 2.422726 1.387968 0.000000 5 C 4.280634 2.799850 2.409148 1.392377 0.000000 6 C 3.794006 2.421893 2.780697 2.409444 1.392634 7 C 2.526118 1.400997 2.411480 2.782441 2.410446 8 H 2.764569 2.162545 3.399638 3.863715 3.382183 9 H 4.666228 3.400563 3.863844 3.392416 2.150868 10 H 5.363979 3.883237 3.391186 2.151150 1.083388 11 H 4.624252 3.401822 2.143437 1.083272 2.150537 12 H 2.660912 2.143948 1.081346 2.149040 3.392217 13 O 1.292403 2.369019 2.747600 4.135564 4.983895 14 C 1.404351 2.542620 3.788091 4.961963 5.210115 15 C 2.416783 3.805183 4.895472 6.173302 6.555249 16 O 2.714093 4.194383 4.991589 6.359622 6.991098 17 C 3.805183 5.083304 6.278489 7.497592 7.725349 18 C 4.409286 5.425262 6.755427 7.827091 7.805365 19 C 5.795455 6.799595 8.139391 9.190026 9.106603 20 C 6.555249 7.725349 8.997342 10.146068 10.198457 21 C 6.173302 7.497592 8.654698 9.903849 10.146068 22 C 4.895472 6.278489 7.368583 8.654698 8.997342 23 H 4.929698 6.388978 7.326406 8.671278 9.174918 24 H 7.038908 8.414725 9.511028 10.797314 11.111542 25 H 7.628958 8.773711 10.061116 11.190390 11.196361 26 H 6.441413 7.282695 8.663043 9.607930 9.371965 27 H 4.067006 4.836468 6.219799 7.168721 6.999005 28 H 2.159775 2.787513 4.170967 5.143298 5.099232 29 H 1.940990 3.338352 3.925157 5.310800 6.075887 6 7 8 9 10 6 C 0.000000 7 C 1.388217 0.000000 8 H 2.131852 1.081438 0.000000 9 H 1.083149 2.142601 2.446605 0.000000 10 H 2.150480 3.391656 4.272948 2.478705 0.000000 11 H 3.392444 3.865710 4.946981 4.289469 2.479590 12 H 3.862009 3.388066 4.291589 4.945147 4.288710 13 O 4.790718 3.661351 4.038015 5.755132 6.040593 14 C 4.395544 3.007975 2.700386 5.041867 6.273120 15 C 5.795455 4.409286 4.067006 6.441413 7.628958 16 O 6.455064 5.112939 4.998261 7.235378 8.073891 17 C 6.799595 5.425262 4.836468 7.282695 8.773711 18 C 6.696541 5.404099 4.589704 6.977240 8.792501 19 C 7.941474 6.696541 5.812257 8.121968 10.066105 20 C 9.106603 7.805365 6.999005 9.371965 11.196361 21 C 9.190026 7.827091 7.168721 9.607930 11.190390 22 C 8.139391 6.755427 6.219799 8.663043 10.061116 23 H 8.456024 7.070179 6.682231 9.088044 10.254872 24 H 10.200482 8.827067 8.208180 10.652397 12.167316 25 H 10.066105 8.792501 7.942832 10.270959 12.176820 26 H 8.121968 6.977240 6.001970 8.158831 10.270959 27 H 5.812257 4.589704 3.681626 6.001970 7.942832 28 H 4.052645 2.713328 2.049566 4.495275 6.104038 29 H 5.721782 4.466256 4.595052 6.607158 7.148275 11 12 13 14 15 11 H 0.000000 12 H 2.474822 0.000000 13 O 4.765798 2.385049 0.000000 14 C 5.904149 4.064113 2.327898 0.000000 15 C 7.038908 4.929698 2.714093 1.404351 0.000000 16 O 7.083571 4.741610 2.356851 2.327898 1.292403 17 C 8.414725 6.388978 4.194383 2.542620 1.481273 18 C 8.827067 7.070179 5.112939 3.007975 2.526118 19 C 10.200482 8.456024 6.455064 4.395544 3.794006 20 C 11.111542 9.174918 6.991098 5.210115 4.280634 21 C 10.797314 8.671278 6.359622 4.961963 3.764864 22 C 9.511028 7.326406 4.991589 3.788091 2.481406 23 H 9.442497 7.125783 4.741610 4.064113 2.660912 24 H 11.652896 9.442497 7.083571 5.904149 4.624252 25 H 12.167316 10.254872 8.073891 6.273120 5.363979 26 H 10.652397 9.088044 7.235378 5.041867 4.666228 27 H 8.208180 6.682231 4.998261 2.700386 2.764569 28 H 6.169707 4.676919 3.299743 1.074555 2.159775 29 H 5.965364 3.573832 1.200074 2.234492 1.940990 16 17 18 19 20 16 O 0.000000 17 C 2.369019 0.000000 18 C 3.661351 1.400997 0.000000 19 C 4.790718 2.421893 1.388217 0.000000 20 C 4.983895 2.799850 2.410446 1.392634 0.000000 21 C 4.135564 2.422726 2.782441 2.409444 1.392377 22 C 2.747600 1.400956 2.411480 2.780697 2.409148 23 H 2.385049 2.143948 3.388066 3.862009 3.392217 24 H 4.765798 3.401822 3.865710 3.392444 2.150537 25 H 6.040593 3.883237 3.391656 2.150480 1.083388 26 H 5.755132 3.400563 2.142601 1.083149 2.150868 27 H 4.038015 2.162545 1.081438 2.131852 3.382183 28 H 3.299743 2.787513 2.713328 4.052645 5.099232 29 H 1.200074 3.338352 4.466256 5.721782 6.075887 21 22 23 24 25 21 C 0.000000 22 C 1.387968 0.000000 23 H 2.149040 1.081346 0.000000 24 H 1.083272 2.143437 2.474822 0.000000 25 H 2.151150 3.391186 4.288710 2.479590 0.000000 26 H 3.392416 3.863844 4.945147 4.289469 2.478705 27 H 3.863715 3.399638 4.291589 4.946981 4.272948 28 H 5.143298 4.170967 4.676919 6.169707 6.104038 29 H 5.310800 3.925157 3.573832 5.965364 7.148275 26 27 28 29 26 H 0.000000 27 H 2.446605 0.000000 28 H 4.495275 2.049566 0.000000 29 H 6.607158 4.595052 3.309047 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.726812 0.002218 -1.208391 2 6 0 0.081379 0.000653 -2.541652 3 6 0 0.891960 -0.002616 -3.684291 4 6 0 0.326664 -0.004061 -4.951925 5 6 0 -1.057899 -0.002532 -5.099229 6 6 0 -1.873943 0.000368 -3.970737 7 6 0 -1.310405 0.002296 -2.702050 8 1 0 -1.964447 0.005215 -1.840813 9 1 0 -2.951625 0.001586 -4.079416 10 1 0 -1.499767 -0.003748 -6.088410 11 1 0 0.965946 -0.006439 -5.826448 12 1 0 1.966469 -0.003683 -3.562891 13 8 0 2.018868 0.002215 -1.178426 14 6 0 0.011276 0.002849 0.000000 15 6 0 0.726812 0.002218 1.208391 16 8 0 2.018868 0.002215 1.178426 17 6 0 0.081379 0.000653 2.541652 18 6 0 -1.310405 0.002296 2.702050 19 6 0 -1.873943 0.000368 3.970737 20 6 0 -1.057899 -0.002532 5.099229 21 6 0 0.326664 -0.004061 4.951925 22 6 0 0.891960 -0.002616 3.684291 23 1 0 1.966469 -0.003683 3.562891 24 1 0 0.965946 -0.006439 5.826448 25 1 0 -1.499767 -0.003748 6.088410 26 1 0 -2.951625 0.001586 4.079416 27 1 0 -1.964447 0.005215 1.840813 28 1 0 -1.063277 0.000860 -0.000000 29 1 0 2.245768 0.004852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3927807 0.1993144 0.1743624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.2873321188 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.83D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1183. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1820 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1183. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1134 111. Error on total polarization charges = 0.01713 SCF Done: E(RB3LYP) = -729.498826377 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000063184 0.000044936 -0.000075554 2 6 -0.000039742 0.000001092 0.000061041 3 6 -0.000009320 -0.000030545 -0.000053610 4 6 -0.000019421 0.000006138 0.000012907 5 6 -0.000044621 0.000031030 -0.000005783 6 6 0.000058027 -0.000046218 0.000043835 7 6 0.000078297 0.000023454 -0.000078291 8 1 -0.000041115 0.000004009 -0.000074910 9 1 0.000012250 0.000000525 -0.000000293 10 1 -0.000005911 -0.000000407 0.000014772 11 1 -0.000022470 -0.000003024 -0.000008293 12 1 -0.000018455 0.000010481 0.000007401 13 8 -0.000043811 -0.000192265 -0.000030266 14 6 0.000016123 0.000069262 -0.000010983 15 6 0.000096778 0.000048140 -0.000006029 16 8 0.000003349 -0.000187767 0.000067332 17 6 -0.000072503 -0.000002033 -0.000006760 18 6 0.000109095 0.000026391 -0.000014554 19 6 0.000003479 -0.000051421 -0.000069055 20 6 -0.000024353 0.000032963 0.000036162 21 6 -0.000022398 0.000005854 0.000006747 22 6 0.000037233 -0.000026105 0.000042733 23 1 -0.000017647 0.000010558 0.000009074 24 1 -0.000007383 -0.000001585 0.000022930 25 1 -0.000015217 -0.000001294 -0.000004485 26 1 0.000007830 0.000000104 -0.000009439 27 1 0.000032868 0.000011066 0.000078200 28 1 -0.000136221 -0.000059932 0.000068584 29 1 0.000022075 0.000276591 -0.000023414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276591 RMS 0.000058353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298472 RMS 0.000064117 Search for a saddle point. Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00103 0.00408 0.01012 0.01735 0.01738 Eigenvalues --- 0.01772 0.02003 0.02064 0.02070 0.02134 Eigenvalues --- 0.02136 0.02149 0.02151 0.02158 0.02160 Eigenvalues --- 0.02181 0.02185 0.02187 0.02195 0.02204 Eigenvalues --- 0.02210 0.02212 0.02232 0.02284 0.02445 Eigenvalues --- 0.03450 0.15984 0.15989 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16067 0.21044 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22096 0.23428 0.23473 Eigenvalues --- 0.23549 0.24657 0.24752 0.25000 0.25000 Eigenvalues --- 0.25013 0.25554 0.34408 0.34453 0.35336 Eigenvalues --- 0.35356 0.35480 0.35484 0.35501 0.35556 Eigenvalues --- 0.35564 0.35566 0.35695 0.35703 0.36377 Eigenvalues --- 0.41726 0.41730 0.42345 0.42352 0.42765 Eigenvalues --- 0.44044 0.45624 0.45709 0.45961 0.46246 Eigenvalues --- 0.46830 0.46832 0.47599 0.47605 0.64116 Eigenvalues --- 0.68938 Eigenvectors required to have negative eigenvalues: D4 D42 D3 D43 D44 1 -0.36076 0.36076 -0.35666 0.35666 0.33898 D2 D1 D45 D10 D38 1 -0.33898 -0.33488 0.33488 -0.08088 0.08088 RFO step: Lambda0=5.877608765D-08 Lambda=-3.34268456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423297 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 2.16D-10 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79920 -0.00008 0.00000 -0.00025 -0.00025 2.79895 R2 2.44229 -0.00001 0.00000 0.00002 0.00002 2.44231 R3 2.65384 -0.00013 0.00000 -0.00027 -0.00027 2.65357 R4 2.64742 -0.00006 0.00000 -0.00012 -0.00012 2.64730 R5 2.64750 -0.00011 0.00000 -0.00021 -0.00021 2.64729 R6 2.62288 0.00003 0.00000 0.00006 0.00006 2.62293 R7 2.04345 -0.00002 0.00000 -0.00004 -0.00004 2.04340 R8 2.63121 0.00001 0.00000 0.00002 0.00002 2.63124 R9 2.04709 -0.00002 0.00000 -0.00006 -0.00006 2.04703 R10 2.63170 -0.00006 0.00000 -0.00009 -0.00009 2.63160 R11 2.04731 0.00001 0.00000 0.00003 0.00003 2.04734 R12 2.62335 0.00002 0.00000 0.00004 0.00004 2.62339 R13 2.04686 -0.00001 0.00000 -0.00003 -0.00003 2.04683 R14 2.04362 0.00007 0.00000 0.00017 0.00017 2.04379 R15 2.26781 0.00001 0.00000 0.00004 0.00004 2.26785 R16 2.65384 -0.00013 0.00000 -0.00027 -0.00027 2.65357 R17 2.03061 0.00015 0.00000 0.00036 0.00036 2.03098 R18 2.44229 -0.00001 0.00000 0.00002 0.00002 2.44231 R19 2.79920 -0.00008 0.00000 -0.00025 -0.00025 2.79895 R20 2.26781 0.00001 0.00000 0.00004 0.00004 2.26785 R21 2.64750 -0.00011 0.00000 -0.00021 -0.00021 2.64729 R22 2.64742 -0.00006 0.00000 -0.00012 -0.00012 2.64730 R23 2.62335 0.00002 0.00000 0.00004 0.00004 2.62339 R24 2.04362 0.00007 0.00000 0.00017 0.00017 2.04379 R25 2.63170 -0.00006 0.00000 -0.00009 -0.00009 2.63160 R26 2.04686 -0.00001 0.00000 -0.00003 -0.00003 2.04683 R27 2.63121 0.00001 0.00000 0.00002 0.00002 2.63124 R28 2.04731 0.00001 0.00000 0.00003 0.00003 2.04734 R29 2.62288 0.00003 0.00000 0.00006 0.00006 2.62293 R30 2.04709 -0.00002 0.00000 -0.00006 -0.00006 2.04703 R31 2.04345 -0.00002 0.00000 -0.00004 -0.00004 2.04340 A1 2.04483 0.00023 0.00000 0.00077 0.00077 2.04561 A2 2.15613 -0.00030 0.00000 -0.00099 -0.00099 2.15514 A3 2.08223 0.00007 0.00000 0.00021 0.00021 2.08244 A4 2.07374 0.00017 0.00000 0.00057 0.00057 2.07432 A5 2.13638 -0.00022 0.00000 -0.00072 -0.00072 2.13567 A6 2.07306 0.00005 0.00000 0.00014 0.00014 2.07320 A7 2.10511 -0.00005 0.00000 -0.00017 -0.00017 2.10495 A8 2.07530 0.00002 0.00000 0.00008 0.00008 2.07537 A9 2.10278 0.00003 0.00000 0.00009 0.00009 2.10287 A10 2.09626 0.00002 0.00000 0.00010 0.00010 2.09637 A11 2.09088 -0.00001 0.00000 -0.00005 -0.00005 2.09084 A12 2.09604 -0.00001 0.00000 -0.00006 -0.00006 2.09598 A13 2.09089 -0.00002 0.00000 -0.00007 -0.00007 2.09081 A14 2.09689 0.00002 0.00000 0.00008 0.00008 2.09697 A15 2.09541 0.00000 0.00000 -0.00000 -0.00000 2.09540 A16 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09749 A17 2.09637 -0.00000 0.00000 -0.00003 -0.00003 2.09634 A18 2.08931 0.00001 0.00000 0.00004 0.00004 2.08935 A19 2.10354 0.00000 0.00000 0.00000 0.00000 2.10355 A20 2.10556 -0.00005 0.00000 -0.00025 -0.00025 2.10532 A21 2.07408 0.00005 0.00000 0.00024 0.00024 2.07432 A22 1.78420 -0.00002 0.00000 -0.00009 -0.00010 1.78410 A23 2.07235 -0.00003 0.00000 -0.00014 -0.00014 2.07221 A24 2.10541 0.00002 0.00000 0.00007 0.00007 2.10549 A25 2.10541 0.00002 0.00000 0.00007 0.00007 2.10549 A26 2.08223 0.00007 0.00000 0.00021 0.00021 2.08244 A27 2.15613 -0.00030 0.00000 -0.00099 -0.00099 2.15514 A28 2.04483 0.00023 0.00000 0.00077 0.00077 2.04561 A29 1.78420 -0.00002 0.00000 -0.00009 -0.00010 1.78410 A30 2.13638 -0.00022 0.00000 -0.00072 -0.00072 2.13567 A31 2.07374 0.00017 0.00000 0.00057 0.00057 2.07432 A32 2.07306 0.00005 0.00000 0.00014 0.00014 2.07320 A33 2.10354 0.00000 0.00000 0.00000 0.00000 2.10355 A34 2.10556 -0.00005 0.00000 -0.00025 -0.00025 2.10532 A35 2.07408 0.00005 0.00000 0.00024 0.00024 2.07432 A36 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09749 A37 2.08931 0.00001 0.00000 0.00004 0.00004 2.08935 A38 2.09637 -0.00000 0.00000 -0.00003 -0.00003 2.09634 A39 2.09089 -0.00002 0.00000 -0.00007 -0.00007 2.09081 A40 2.09541 0.00000 0.00000 -0.00000 -0.00000 2.09540 A41 2.09689 0.00002 0.00000 0.00008 0.00008 2.09697 A42 2.09626 0.00002 0.00000 0.00010 0.00010 2.09637 A43 2.09604 -0.00001 0.00000 -0.00006 -0.00006 2.09598 A44 2.09088 -0.00001 0.00000 -0.00005 -0.00005 2.09084 A45 2.10511 -0.00005 0.00000 -0.00017 -0.00017 2.10495 A46 2.07530 0.00002 0.00000 0.00008 0.00008 2.07537 A47 2.10278 0.00003 0.00000 0.00009 0.00009 2.10287 A48 2.76113 -0.00006 0.00000 -0.00006 -0.00007 2.76107 D1 0.00154 0.00001 0.00000 -0.00205 -0.00205 -0.00051 D2 -3.14008 0.00001 0.00000 -0.00204 -0.00204 3.14107 D3 -3.13935 -0.00000 0.00000 -0.00299 -0.00299 3.14085 D4 0.00222 -0.00000 0.00000 -0.00298 -0.00298 -0.00076 D5 3.14053 -0.00000 0.00000 0.00075 0.00075 3.14129 D6 -0.00174 0.00001 0.00000 0.00165 0.00165 -0.00008 D7 3.13986 0.00001 0.00000 0.00149 0.00149 3.14135 D8 0.00145 -0.00002 0.00000 -0.00110 -0.00110 0.00035 D9 -0.00101 -0.00000 0.00000 0.00053 0.00053 -0.00048 D10 -3.13942 -0.00003 0.00000 -0.00206 -0.00206 -3.14149 D11 -3.14150 -0.00001 0.00000 -0.00009 -0.00009 -3.14159 D12 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D13 0.00012 -0.00001 0.00000 -0.00010 -0.00010 0.00002 D14 3.14137 0.00000 0.00000 0.00024 0.00024 -3.14157 D15 -3.14128 -0.00001 0.00000 -0.00028 -0.00028 -3.14156 D16 0.00045 -0.00000 0.00000 -0.00044 -0.00044 0.00001 D17 0.00029 -0.00001 0.00000 -0.00027 -0.00027 0.00002 D18 -3.14117 -0.00000 0.00000 -0.00043 -0.00043 3.14158 D19 -0.00022 0.00001 0.00000 0.00018 0.00018 -0.00004 D20 3.14143 0.00001 0.00000 0.00012 0.00012 3.14155 D21 -3.14148 -0.00000 0.00000 -0.00016 -0.00016 3.14155 D22 0.00018 -0.00001 0.00000 -0.00022 -0.00022 -0.00004 D23 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D24 -3.14150 -0.00000 0.00000 -0.00010 -0.00010 -3.14159 D25 3.14146 0.00001 0.00000 0.00016 0.00016 -3.14157 D26 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 D27 0.00047 -0.00002 0.00000 -0.00046 -0.00046 0.00001 D28 3.14157 -0.00000 0.00000 0.00004 0.00004 -3.14157 D29 -3.14129 -0.00001 0.00000 -0.00027 -0.00027 -3.14156 D30 -0.00018 0.00000 0.00000 0.00024 0.00024 0.00005 D31 -0.00058 0.00002 0.00000 0.00055 0.00055 -0.00003 D32 3.14088 0.00001 0.00000 0.00071 0.00071 3.14159 D33 3.14150 0.00000 0.00000 0.00005 0.00005 3.14155 D34 -0.00023 -0.00000 0.00000 0.00021 0.00021 -0.00002 D35 0.01189 -0.00006 0.00000 -0.01017 -0.01017 0.00173 D36 0.00101 0.00000 0.00000 -0.00053 -0.00053 0.00048 D37 -3.13986 -0.00001 0.00000 -0.00149 -0.00149 -3.14135 D38 3.13942 0.00003 0.00000 0.00206 0.00206 3.14149 D39 -0.00145 0.00002 0.00000 0.00110 0.00110 -0.00035 D40 0.00174 -0.00001 0.00000 -0.00165 -0.00165 0.00008 D41 -3.14053 0.00000 0.00000 -0.00075 -0.00075 -3.14129 D42 -0.00222 0.00000 0.00000 0.00298 0.00298 0.00076 D43 3.13935 0.00000 0.00000 0.00299 0.00299 -3.14085 D44 3.14008 -0.00001 0.00000 0.00204 0.00204 -3.14107 D45 -0.00154 -0.00001 0.00000 0.00205 0.00205 0.00051 D46 -0.01189 0.00006 0.00000 0.01017 0.01017 -0.00173 D47 3.14128 0.00001 0.00000 0.00028 0.00028 3.14156 D48 -0.00045 0.00000 0.00000 0.00044 0.00044 -0.00001 D49 -0.00029 0.00001 0.00000 0.00027 0.00027 -0.00002 D50 3.14117 0.00000 0.00000 0.00043 0.00043 -3.14158 D51 3.14150 0.00001 0.00000 0.00009 0.00009 3.14159 D52 0.00024 -0.00001 0.00000 -0.00024 -0.00024 -0.00000 D53 -0.00012 0.00001 0.00000 0.00010 0.00010 -0.00002 D54 -3.14137 -0.00000 0.00000 -0.00024 -0.00024 3.14157 D55 0.00058 -0.00002 0.00000 -0.00055 -0.00055 0.00003 D56 -3.14150 -0.00000 0.00000 -0.00005 -0.00005 -3.14155 D57 -3.14088 -0.00001 0.00000 -0.00071 -0.00071 -3.14159 D58 0.00023 0.00000 0.00000 -0.00021 -0.00021 0.00002 D59 -0.00047 0.00002 0.00000 0.00046 0.00046 -0.00001 D60 3.14129 0.00001 0.00000 0.00027 0.00027 3.14156 D61 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D62 0.00018 -0.00000 0.00000 -0.00024 -0.00024 -0.00005 D63 0.00007 -0.00000 0.00000 -0.00010 -0.00010 -0.00003 D64 -3.14146 -0.00001 0.00000 -0.00016 -0.00016 3.14157 D65 3.14150 0.00000 0.00000 0.00010 0.00010 3.14159 D66 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D67 0.00022 -0.00001 0.00000 -0.00018 -0.00018 0.00004 D68 3.14148 0.00000 0.00000 0.00016 0.00016 -3.14155 D69 -3.14143 -0.00001 0.00000 -0.00012 -0.00012 -3.14155 D70 -0.00018 0.00001 0.00000 0.00022 0.00022 0.00004 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.013105 0.001800 NO RMS Displacement 0.004232 0.001200 NO Predicted change in Energy=-1.641951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003922 -0.061244 0.000916 2 6 0 0.001453 -0.022000 1.481534 3 6 0 1.226374 0.044874 2.157989 4 6 0 1.266536 0.083326 3.544873 5 6 0 0.083740 0.055659 4.279024 6 6 0 -1.139892 -0.010752 3.617506 7 6 0 -1.182124 -0.049331 2.230450 8 1 0 -2.144104 -0.100788 1.738871 9 1 0 -2.063123 -0.032513 4.183503 10 1 0 0.114437 0.085648 5.361578 11 1 0 2.221006 0.134934 4.054514 12 1 0 2.141209 0.066091 1.581894 13 8 0 1.153414 -0.030447 -0.589044 14 6 0 -1.165034 -0.129374 -0.774134 15 6 0 -1.046500 -0.161428 -2.172963 16 8 0 0.128883 -0.128162 -2.709340 17 6 0 -2.207483 -0.232678 -3.089923 18 6 0 -3.528519 -0.273119 -2.625483 19 6 0 -4.588494 -0.339664 -3.519476 20 6 0 -4.347089 -0.366933 -4.890705 21 6 0 -3.038099 -0.327230 -5.363694 22 6 0 -1.976976 -0.260647 -4.471438 23 1 0 -0.958065 -0.229504 -4.832144 24 1 0 -2.844813 -0.348220 -6.429344 25 1 0 -5.175770 -0.418908 -5.586659 26 1 0 -5.604710 -0.370293 -3.145914 27 1 0 -3.740610 -0.253055 -1.565145 28 1 0 -2.131956 -0.155925 -0.305692 29 1 0 0.845352 -0.074061 -1.748105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481140 0.000000 3 C 2.481656 1.400892 0.000000 4 C 3.764933 2.422580 1.387997 0.000000 5 C 4.280449 2.799777 2.409256 1.392390 0.000000 6 C 3.793493 2.421812 2.780737 2.409361 1.392584 7 C 2.525405 1.400884 2.411429 2.782309 2.410413 8 H 2.763343 2.162370 3.399559 3.863677 3.382327 9 H 4.665570 3.400474 3.863870 3.392329 2.150795 10 H 5.363813 3.883182 3.391320 2.151222 1.083405 11 H 4.624457 3.401657 2.143410 1.083241 2.150487 12 H 2.661522 2.143919 1.081323 2.149102 3.392315 13 O 1.292414 2.369467 2.749034 4.137028 4.984947 14 C 1.404208 2.541703 3.787683 4.961006 5.208462 15 C 2.416438 3.804338 4.895474 6.172818 6.553831 16 O 2.713960 4.194154 4.992526 6.360358 6.990926 17 C 3.804338 5.081535 6.277659 7.495944 7.722320 18 C 4.406926 5.421378 6.752165 7.822588 7.799277 19 C 5.793182 6.795485 8.135980 9.185059 9.099596 20 C 6.553831 7.722320 8.995397 10.142706 10.192878 21 C 6.172818 7.495944 8.654474 9.902575 10.142706 22 C 4.895474 6.277659 7.369131 8.654474 8.995397 23 H 4.930740 6.389543 7.328644 8.673011 9.174969 24 H 7.038884 8.413657 9.511645 10.796963 11.108946 25 H 7.627459 8.770435 10.058933 11.186618 11.190146 26 H 6.438541 7.277612 8.658376 9.601376 9.363205 27 H 4.063355 4.831011 6.214613 7.162188 6.991084 28 H 2.159848 2.786313 4.169943 5.141384 5.096439 29 H 1.940938 3.338479 3.926435 5.312041 6.076443 6 7 8 9 10 6 C 0.000000 7 C 1.388236 0.000000 8 H 2.132093 1.081527 0.000000 9 H 1.083135 2.142629 2.446926 0.000000 10 H 2.150447 3.391645 4.273146 2.478627 0.000000 11 H 3.392320 3.865548 4.946913 4.289340 2.479613 12 H 3.862026 3.387992 4.291433 4.945150 4.288847 13 O 4.791107 3.661235 4.037048 5.755286 6.041759 14 C 4.393314 3.005698 2.697145 5.039257 6.271383 15 C 5.793182 4.406926 4.063355 6.438541 7.627459 16 O 6.453879 5.111406 4.995378 7.233625 8.073763 17 C 6.795485 5.421378 4.831011 7.277612 8.770435 18 C 6.689491 5.397752 4.581909 6.969043 8.785954 19 C 7.933319 6.689491 5.803647 8.112196 10.058408 20 C 9.099596 7.799277 6.991084 9.363205 11.190146 21 C 9.185059 7.822588 7.162188 9.601376 11.186618 22 C 8.135980 6.752165 6.214613 8.658376 10.058933 23 H 8.454437 7.068444 6.678435 9.085255 10.254831 24 H 10.196070 8.823032 8.201948 10.646278 12.164344 25 H 10.058408 8.785954 7.934456 10.261284 12.169831 26 H 8.112196 6.969043 5.992458 8.147226 10.261284 27 H 5.803647 4.581909 3.672674 5.992458 7.934456 28 H 4.049290 2.710268 2.045342 4.491419 6.101032 29 H 5.721450 4.465441 4.593099 6.606431 7.148940 11 12 13 14 15 11 H 0.000000 12 H 2.474865 0.000000 13 O 4.767570 2.387054 0.000000 14 C 5.903470 4.064519 2.327927 0.000000 15 C 7.038884 4.930740 2.713960 1.404208 0.000000 16 O 7.084907 4.743614 2.356877 2.327927 1.292414 17 C 8.413657 6.389543 4.194154 2.541703 1.481140 18 C 8.823032 7.068444 5.111406 3.005698 2.525405 19 C 10.196070 8.454437 6.453879 4.393314 3.793493 20 C 11.108946 9.174969 6.990926 5.208462 4.280449 21 C 10.796963 8.673011 6.360358 4.961006 3.764933 22 C 9.511645 7.328644 4.992526 3.787683 2.481656 23 H 9.445210 7.129709 4.743614 4.064519 2.661522 24 H 11.653636 9.445210 7.084907 5.903470 4.624457 25 H 12.164344 10.254831 8.073763 6.271383 5.363813 26 H 10.646278 9.085255 7.233625 5.039257 4.665570 27 H 8.201948 6.678435 4.995378 2.697145 2.763343 28 H 6.168003 4.676773 3.299953 1.074747 2.159848 29 H 5.967117 3.576000 1.200095 2.234576 1.940938 16 17 18 19 20 16 O 0.000000 17 C 2.369467 0.000000 18 C 3.661235 1.400884 0.000000 19 C 4.791107 2.421812 1.388236 0.000000 20 C 4.984947 2.799777 2.410413 1.392584 0.000000 21 C 4.137028 2.422580 2.782309 2.409361 1.392390 22 C 2.749034 1.400892 2.411429 2.780737 2.409256 23 H 2.387054 2.143919 3.387992 3.862026 3.392315 24 H 4.767570 3.401657 3.865548 3.392320 2.150487 25 H 6.041759 3.883182 3.391645 2.150447 1.083405 26 H 5.755286 3.400474 2.142629 1.083135 2.150795 27 H 4.037048 2.162370 1.081527 2.132093 3.382327 28 H 3.299953 2.786313 2.710268 4.049290 5.096439 29 H 1.200095 3.338479 4.465441 5.721450 6.076443 21 22 23 24 25 21 C 0.000000 22 C 1.387997 0.000000 23 H 2.149102 1.081323 0.000000 24 H 1.083241 2.143410 2.474865 0.000000 25 H 2.151222 3.391320 4.288847 2.479613 0.000000 26 H 3.392329 3.863870 4.945150 4.289340 2.478627 27 H 3.863677 3.399559 4.291433 4.946913 4.273146 28 H 5.141384 4.169943 4.676773 6.168003 6.101032 29 H 5.312041 3.926435 3.576000 5.967117 7.148940 26 27 28 29 26 H 0.000000 27 H 2.446926 0.000000 28 H 4.491419 2.045342 0.000000 29 H 6.606431 4.593099 3.309323 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.729078 -0.000177 -1.208219 2 6 0 0.082480 -0.000034 -2.540768 3 6 0 0.891320 0.000354 -3.684566 4 6 0 0.323912 0.000502 -4.951288 5 6 0 -1.060891 0.000218 -5.096439 6 6 0 -1.875071 -0.000182 -3.966660 7 6 0 -1.309454 -0.000290 -2.698876 8 1 0 -1.961932 -0.000599 -1.836337 9 1 0 -2.952913 -0.000425 -4.073613 10 1 0 -1.504378 0.000334 -6.084915 11 1 0 0.961765 0.000839 -5.826818 12 1 0 1.965996 0.000535 -3.564855 13 8 0 2.021148 -0.000515 -1.178438 14 6 0 0.013531 0.000311 0.000000 15 6 0 0.729078 -0.000177 1.208219 16 8 0 2.021148 -0.000515 1.178438 17 6 0 0.082480 -0.000034 2.540768 18 6 0 -1.309454 -0.000290 2.698876 19 6 0 -1.875071 -0.000182 3.966660 20 6 0 -1.060891 0.000218 5.096439 21 6 0 0.323912 0.000502 4.951288 22 6 0 0.891320 0.000354 3.684566 23 1 0 1.965996 0.000535 3.564855 24 1 0 0.961765 0.000839 5.826818 25 1 0 -1.504378 0.000334 6.084915 26 1 0 -2.952913 -0.000425 4.073613 27 1 0 -1.961932 -0.000599 1.836337 28 1 0 -1.061216 0.000499 -0.000000 29 1 0 2.248107 -0.000192 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3908261 0.1994929 0.1744681 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.3925480107 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.85D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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. Inv3: Mode=1 IEnd= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1888 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1131 108. Error on total polarization charges = 0.01714 SCF Done: E(RB3LYP) = -729.498827908 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000053517 -0.000031527 -0.000038015 2 6 0.000018868 0.000009454 0.000029856 3 6 -0.000018057 0.000000726 -0.000017566 4 6 0.000004033 0.000000566 0.000004578 5 6 -0.000011369 -0.000003365 -0.000010162 6 6 0.000007951 0.000001174 0.000012581 7 6 -0.000015984 -0.000001143 0.000001999 8 1 0.000016882 0.000003252 0.000016999 9 1 0.000000418 -0.000000898 0.000001818 10 1 0.000001855 0.000001151 0.000000584 11 1 -0.000001988 0.000000571 0.000001596 12 1 0.000003178 -0.000001293 -0.000004954 13 8 -0.000054199 -0.000013338 0.000046544 14 6 -0.000040472 0.000043597 0.000017547 15 6 0.000064161 -0.000030512 -0.000015988 16 8 -0.000069638 -0.000014810 0.000014591 17 6 -0.000011955 0.000006514 -0.000033932 18 6 -0.000011465 -0.000000712 0.000011350 19 6 -0.000004936 -0.000000055 -0.000014090 20 6 0.000000997 -0.000002185 0.000015429 21 6 -0.000001092 0.000000077 -0.000006028 22 6 0.000002480 0.000002684 0.000024935 23 1 0.000005898 -0.000001034 0.000000676 24 1 -0.000002506 0.000000522 0.000000525 25 1 0.000000656 0.000001036 -0.000001898 26 1 -0.000001129 -0.000001045 -0.000001384 27 1 -0.000002911 0.000001364 -0.000023962 28 1 0.000035605 -0.000009581 -0.000016763 29 1 0.000031201 0.000038811 -0.000016865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069638 RMS 0.000020390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065158 RMS 0.000017538 Search for a saddle point. Step number 9 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00268 0.00286 0.01012 0.01735 0.01738 Eigenvalues --- 0.01772 0.01987 0.02055 0.02070 0.02134 Eigenvalues --- 0.02136 0.02149 0.02150 0.02158 0.02160 Eigenvalues --- 0.02181 0.02185 0.02187 0.02192 0.02204 Eigenvalues --- 0.02209 0.02212 0.02221 0.02290 0.02445 Eigenvalues --- 0.03479 0.15990 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16068 0.21051 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22110 0.23427 0.23473 Eigenvalues --- 0.23548 0.24657 0.24751 0.25000 0.25000 Eigenvalues --- 0.25015 0.26340 0.34408 0.34501 0.35336 Eigenvalues --- 0.35359 0.35480 0.35487 0.35501 0.35562 Eigenvalues --- 0.35564 0.35574 0.35695 0.35704 0.36423 Eigenvalues --- 0.41726 0.41740 0.42345 0.42361 0.42834 Eigenvalues --- 0.44044 0.45624 0.45715 0.45961 0.46267 Eigenvalues --- 0.46831 0.46832 0.47599 0.47606 0.64116 Eigenvalues --- 0.68963 Eigenvectors required to have negative eigenvalues: D42 D4 D3 D43 D44 1 0.33773 -0.33773 -0.33353 0.33353 0.32885 D2 D1 D45 D46 D35 1 -0.32885 -0.32465 0.32465 0.19894 -0.19894 RFO step: Lambda0=1.047767439D-07 Lambda=-2.85522997D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213280 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.48D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79895 0.00004 0.00000 0.00008 0.00008 2.79902 R2 2.44231 -0.00005 0.00000 -0.00005 -0.00005 2.44225 R3 2.65357 0.00004 0.00000 0.00007 0.00007 2.65364 R4 2.64730 -0.00002 0.00000 -0.00004 -0.00004 2.64727 R5 2.64729 0.00002 0.00000 0.00003 0.00003 2.64732 R6 2.62293 0.00000 0.00000 0.00000 0.00000 2.62294 R7 2.04340 0.00001 0.00000 0.00002 0.00002 2.04342 R8 2.63124 -0.00000 0.00000 -0.00001 -0.00001 2.63123 R9 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R10 2.63160 -0.00001 0.00000 -0.00003 -0.00003 2.63158 R11 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R12 2.62339 0.00001 0.00000 0.00001 0.00001 2.62340 R13 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R14 2.04379 -0.00002 0.00000 -0.00005 -0.00005 2.04374 R15 2.26785 0.00000 0.00000 0.00001 0.00001 2.26786 R16 2.65357 0.00004 0.00000 0.00007 0.00007 2.65364 R17 2.03098 -0.00004 0.00000 -0.00010 -0.00010 2.03088 R18 2.44231 -0.00005 0.00000 -0.00005 -0.00005 2.44225 R19 2.79895 0.00004 0.00000 0.00008 0.00008 2.79902 R20 2.26785 0.00000 0.00000 0.00001 0.00001 2.26786 R21 2.64729 0.00002 0.00000 0.00003 0.00003 2.64732 R22 2.64730 -0.00002 0.00000 -0.00004 -0.00004 2.64727 R23 2.62339 0.00001 0.00000 0.00001 0.00001 2.62340 R24 2.04379 -0.00002 0.00000 -0.00005 -0.00005 2.04374 R25 2.63160 -0.00001 0.00000 -0.00003 -0.00003 2.63158 R26 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R27 2.63124 -0.00000 0.00000 -0.00001 -0.00001 2.63123 R28 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R29 2.62293 0.00000 0.00000 0.00000 0.00000 2.62294 R30 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R31 2.04340 0.00001 0.00000 0.00002 0.00002 2.04342 A1 2.04561 -0.00006 0.00000 -0.00021 -0.00021 2.04539 A2 2.15514 0.00007 0.00000 0.00023 0.00023 2.15536 A3 2.08244 -0.00000 0.00000 -0.00001 -0.00001 2.08243 A4 2.07432 -0.00005 0.00000 -0.00017 -0.00017 2.07414 A5 2.13567 0.00006 0.00000 0.00020 0.00020 2.13587 A6 2.07320 -0.00001 0.00000 -0.00003 -0.00003 2.07317 A7 2.10495 0.00001 0.00000 0.00003 0.00003 2.10497 A8 2.07537 -0.00001 0.00000 -0.00002 -0.00002 2.07535 A9 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A10 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A11 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A12 2.09598 -0.00000 0.00000 -0.00001 -0.00001 2.09597 A13 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A14 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A15 2.09540 0.00000 0.00000 0.00001 0.00001 2.09541 A16 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09750 A17 2.09634 -0.00000 0.00000 -0.00001 -0.00001 2.09633 A18 2.08935 0.00000 0.00000 0.00001 0.00001 2.08936 A19 2.10355 -0.00000 0.00000 0.00001 0.00001 2.10355 A20 2.10532 0.00001 0.00000 0.00005 0.00005 2.10536 A21 2.07432 -0.00001 0.00000 -0.00005 -0.00005 2.07427 A22 1.78410 0.00002 0.00000 0.00006 0.00006 1.78416 A23 2.07221 -0.00001 0.00000 -0.00002 -0.00002 2.07219 A24 2.10549 0.00001 0.00000 0.00001 0.00001 2.10550 A25 2.10549 0.00001 0.00000 0.00001 0.00001 2.10550 A26 2.08244 -0.00000 0.00000 -0.00001 -0.00001 2.08243 A27 2.15514 0.00007 0.00000 0.00023 0.00023 2.15536 A28 2.04561 -0.00006 0.00000 -0.00021 -0.00021 2.04539 A29 1.78410 0.00002 0.00000 0.00006 0.00006 1.78416 A30 2.13567 0.00006 0.00000 0.00020 0.00020 2.13587 A31 2.07432 -0.00005 0.00000 -0.00017 -0.00017 2.07414 A32 2.07320 -0.00001 0.00000 -0.00003 -0.00003 2.07317 A33 2.10355 -0.00000 0.00000 0.00001 0.00001 2.10355 A34 2.10532 0.00001 0.00000 0.00005 0.00005 2.10536 A35 2.07432 -0.00001 0.00000 -0.00005 -0.00005 2.07427 A36 2.09749 -0.00000 0.00000 0.00000 0.00000 2.09750 A37 2.08935 0.00000 0.00000 0.00001 0.00001 2.08936 A38 2.09634 -0.00000 0.00000 -0.00001 -0.00001 2.09633 A39 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A40 2.09540 0.00000 0.00000 0.00001 0.00001 2.09541 A41 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A42 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A43 2.09598 -0.00000 0.00000 -0.00001 -0.00001 2.09597 A44 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A45 2.10495 0.00001 0.00000 0.00003 0.00003 2.10497 A46 2.07537 -0.00001 0.00000 -0.00002 -0.00002 2.07535 A47 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A48 2.76107 -0.00002 0.00000 -0.00007 -0.00007 2.76100 D1 -0.00051 -0.00000 0.00000 0.00253 0.00253 0.00202 D2 3.14107 -0.00000 0.00000 0.00257 0.00257 -3.13955 D3 3.14085 0.00000 0.00000 0.00297 0.00297 -3.13937 D4 -0.00076 0.00000 0.00000 0.00300 0.00300 0.00225 D5 3.14129 0.00000 0.00000 0.00068 0.00068 -3.14122 D6 -0.00008 -0.00000 0.00000 0.00026 0.00026 0.00018 D7 3.14135 0.00000 0.00000 0.00010 0.00010 3.14145 D8 0.00035 -0.00001 0.00000 0.00003 0.00003 0.00038 D9 -0.00048 0.00001 0.00000 0.00054 0.00054 0.00006 D10 -3.14149 -0.00000 0.00000 0.00048 0.00048 -3.14100 D11 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D12 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 D13 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D14 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 -3.14156 -0.00000 0.00000 -0.00005 -0.00005 3.14158 D16 0.00001 -0.00000 0.00000 0.00020 0.00020 0.00020 D17 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14158 -0.00000 0.00000 0.00023 0.00023 -3.14137 D19 -0.00004 0.00000 0.00000 0.00011 0.00011 0.00007 D20 3.14155 0.00000 0.00000 0.00011 0.00011 -3.14152 D21 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D22 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00000 D23 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D25 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D26 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D27 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D28 -3.14157 0.00000 0.00000 -0.00011 -0.00011 3.14150 D29 -3.14156 -0.00000 0.00000 -0.00008 -0.00008 3.14155 D30 0.00005 -0.00000 0.00000 -0.00011 -0.00011 -0.00006 D31 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00008 D32 3.14159 0.00000 0.00000 -0.00014 -0.00014 3.14145 D33 3.14155 0.00000 0.00000 0.00013 0.00013 -3.14151 D34 -0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00013 D35 0.00173 -0.00001 0.00000 -0.00285 -0.00285 -0.00112 D36 0.00048 -0.00001 0.00000 -0.00054 -0.00054 -0.00006 D37 -3.14135 -0.00000 0.00000 -0.00010 -0.00010 -3.14145 D38 3.14149 0.00000 0.00000 -0.00048 -0.00048 3.14100 D39 -0.00035 0.00001 0.00000 -0.00003 -0.00003 -0.00038 D40 0.00008 0.00000 0.00000 -0.00026 -0.00026 -0.00018 D41 -3.14129 -0.00000 0.00000 -0.00068 -0.00068 3.14122 D42 0.00076 -0.00000 0.00000 -0.00300 -0.00300 -0.00225 D43 -3.14085 -0.00000 0.00000 -0.00297 -0.00297 3.13937 D44 -3.14107 0.00000 0.00000 -0.00257 -0.00257 3.13955 D45 0.00051 0.00000 0.00000 -0.00253 -0.00253 -0.00202 D46 -0.00173 0.00001 0.00000 0.00285 0.00285 0.00112 D47 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D48 -0.00001 0.00000 0.00000 -0.00020 -0.00020 -0.00020 D49 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 D50 -3.14158 0.00000 0.00000 -0.00023 -0.00023 3.14137 D51 3.14159 -0.00000 0.00000 0.00006 0.00006 -3.14153 D52 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D53 -0.00002 -0.00000 0.00000 0.00009 0.00009 0.00008 D54 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D55 0.00003 -0.00000 0.00000 -0.00010 -0.00010 -0.00008 D56 -3.14155 -0.00000 0.00000 -0.00013 -0.00013 3.14151 D57 -3.14159 -0.00000 0.00000 0.00014 0.00014 -3.14145 D58 0.00002 -0.00000 0.00000 0.00011 0.00011 0.00013 D59 -0.00001 -0.00000 0.00000 0.00009 0.00009 0.00008 D60 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14155 D61 3.14157 -0.00000 0.00000 0.00011 0.00011 -3.14150 D62 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00006 D63 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00000 D64 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D65 3.14159 -0.00000 0.00000 0.00003 0.00003 -3.14156 D66 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00003 D67 0.00004 -0.00000 0.00000 -0.00011 -0.00011 -0.00007 D68 -3.14155 -0.00000 0.00000 -0.00004 -0.00004 -3.14159 D69 -3.14155 -0.00000 0.00000 -0.00011 -0.00011 3.14152 D70 0.00004 -0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007807 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-9.037099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003386 -0.063238 0.001293 2 6 0 0.001218 -0.022731 1.481918 3 6 0 1.226324 0.046080 2.157807 4 6 0 1.267040 0.085846 3.544638 5 6 0 0.084598 0.057442 4.279322 6 6 0 -1.139227 -0.011002 3.618397 7 6 0 -1.182015 -0.050767 2.231383 8 1 0 -2.144140 -0.103925 1.740333 9 1 0 -2.062179 -0.033449 4.184823 10 1 0 0.115733 0.088428 5.361836 11 1 0 2.221661 0.139053 4.053828 12 1 0 2.140893 0.067824 1.581294 13 8 0 1.152923 -0.034562 -0.588622 14 6 0 -1.165670 -0.129859 -0.773804 15 6 0 -1.047057 -0.163424 -2.172628 16 8 0 0.128397 -0.132277 -2.708910 17 6 0 -2.207903 -0.233427 -3.089923 18 6 0 -3.529130 -0.274624 -2.626039 19 6 0 -4.588768 -0.340003 -3.520528 20 6 0 -4.346853 -0.365210 -4.891694 21 6 0 -3.037693 -0.324719 -5.364131 22 6 0 -1.976908 -0.259429 -4.471375 23 1 0 -0.957855 -0.227720 -4.831656 24 1 0 -2.844017 -0.344088 -6.429740 25 1 0 -5.175266 -0.416203 -5.588040 26 1 0 -5.605121 -0.371358 -3.147399 27 1 0 -3.741662 -0.256289 -1.565787 28 1 0 -2.132634 -0.154195 -0.305444 29 1 0 0.844890 -0.077916 -1.747704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481180 0.000000 3 C 2.481547 1.400873 0.000000 4 C 3.764883 2.422583 1.387999 0.000000 5 C 4.280501 2.799795 2.409252 1.392385 0.000000 6 C 3.793643 2.421837 2.780721 2.409344 1.392571 7 C 2.525595 1.400901 2.411408 2.782296 2.410409 8 H 2.763653 2.162390 3.399531 3.863635 3.382274 9 H 4.665765 3.400503 3.863854 3.392310 2.150777 10 H 5.363865 3.883200 3.391314 2.151214 1.083405 11 H 4.624360 3.401656 2.143417 1.083239 2.150476 12 H 2.661300 2.143895 1.081331 2.149108 3.392317 13 O 1.292385 2.369325 2.748592 4.136588 4.984642 14 C 1.404246 2.541925 3.787734 4.961204 5.208870 15 C 2.416485 3.804521 4.895387 6.172869 6.554165 16 O 2.713963 4.194187 4.992212 6.360106 6.990943 17 C 3.804521 5.081961 6.277794 7.496303 7.723078 18 C 4.407519 5.422371 6.752952 7.823709 7.800852 19 C 5.793764 6.796550 8.136820 9.186316 9.101427 20 C 6.554165 7.723078 8.995827 10.143517 10.194308 21 C 6.172869 7.496303 8.654414 9.902801 10.143517 22 C 4.895387 6.277794 7.368859 8.654414 8.995827 23 H 4.930358 6.389292 7.327905 8.672415 9.174854 24 H 7.038804 8.413855 9.511354 10.796937 11.109546 25 H 7.627822 8.771266 10.059433 11.187545 11.191753 26 H 6.439297 7.278952 8.659567 9.603072 9.365519 27 H 4.064283 4.832412 6.215904 7.163839 6.993139 28 H 2.159848 2.786623 4.170169 5.141841 5.097154 29 H 1.940962 3.338455 3.926051 5.311677 6.076298 6 7 8 9 10 6 C 0.000000 7 C 1.388243 0.000000 8 H 2.132043 1.081499 0.000000 9 H 1.083136 2.142642 2.446879 0.000000 10 H 2.150440 3.391646 4.273092 2.478612 0.000000 11 H 3.392298 3.865533 4.946869 4.289313 2.479593 12 H 3.862019 3.387979 4.291422 4.945143 4.288846 13 O 4.790982 3.661233 4.037260 5.755229 6.041427 14 C 4.393888 3.006272 2.697954 5.039940 6.271820 15 C 5.793764 4.407519 4.064283 6.439297 7.627822 16 O 6.454176 5.111782 4.996097 7.234081 8.073773 17 C 6.796550 5.422371 4.832412 7.278952 8.771266 18 C 6.691345 5.399408 4.583943 6.971222 8.787660 19 C 7.935479 6.691345 5.805910 8.114805 10.060431 20 C 9.101427 7.800852 6.993139 9.365519 11.191753 21 C 9.186316 7.823709 7.163839 9.603072 11.187545 22 C 8.136820 6.752952 6.215904 8.659567 10.059433 23 H 8.454777 7.068810 6.679343 9.085932 10.254746 24 H 10.197171 8.824020 8.203511 10.647850 12.165050 25 H 10.060431 8.787660 7.936642 10.263852 12.171652 26 H 8.114805 6.971222 5.994984 8.150343 10.263852 27 H 5.805910 4.583943 3.675013 5.994984 7.936642 28 H 4.050171 2.711063 2.046426 4.492442 6.101810 29 H 5.721558 4.465670 4.593623 6.606655 7.148769 11 12 13 14 15 11 H 0.000000 12 H 2.474878 0.000000 13 O 4.767041 2.386441 0.000000 14 C 5.903588 4.064348 2.327928 0.000000 15 C 7.038804 4.930358 2.713963 1.404246 0.000000 16 O 7.084490 4.742998 2.356867 2.327928 1.292385 17 C 8.413855 6.389292 4.194187 2.541925 1.481180 18 C 8.824020 7.068810 5.111782 3.006272 2.525595 19 C 10.197171 8.454777 6.454176 4.393888 3.793643 20 C 11.109546 9.174854 6.990943 5.208870 4.280501 21 C 10.796937 8.672415 6.360106 4.961204 3.764883 22 C 9.511354 7.327905 4.992212 3.787734 2.481547 23 H 9.444346 7.128500 4.742998 4.064348 2.661300 24 H 11.653313 9.444346 7.084490 5.903588 4.624360 25 H 12.165050 10.254746 8.073773 6.271820 5.363865 26 H 10.647850 9.085932 7.234081 5.039940 4.665765 27 H 8.203511 6.679343 4.996097 2.697954 2.763653 28 H 6.168398 4.676763 3.299907 1.074696 2.159848 29 H 5.966602 3.575345 1.200098 2.234621 1.940962 16 17 18 19 20 16 O 0.000000 17 C 2.369325 0.000000 18 C 3.661233 1.400901 0.000000 19 C 4.790982 2.421837 1.388243 0.000000 20 C 4.984642 2.799795 2.410409 1.392571 0.000000 21 C 4.136588 2.422583 2.782296 2.409344 1.392385 22 C 2.748592 1.400873 2.411408 2.780721 2.409252 23 H 2.386441 2.143895 3.387979 3.862019 3.392317 24 H 4.767041 3.401656 3.865533 3.392298 2.150476 25 H 6.041427 3.883200 3.391646 2.150440 1.083405 26 H 5.755229 3.400503 2.142642 1.083136 2.150777 27 H 4.037260 2.162390 1.081499 2.132043 3.382274 28 H 3.299907 2.786623 2.711063 4.050171 5.097154 29 H 1.200098 3.338455 4.465670 5.721558 6.076298 21 22 23 24 25 21 C 0.000000 22 C 1.387999 0.000000 23 H 2.149108 1.081331 0.000000 24 H 1.083239 2.143417 2.474878 0.000000 25 H 2.151214 3.391314 4.288846 2.479593 0.000000 26 H 3.392310 3.863854 4.945143 4.289313 2.478612 27 H 3.863635 3.399531 4.291422 4.946869 4.273092 28 H 5.141841 4.170169 4.676763 6.168398 6.101810 29 H 5.311677 3.926051 3.575345 5.966602 7.148769 26 27 28 29 26 H 0.000000 27 H 2.446879 0.000000 28 H 4.492442 2.046426 0.000000 29 H 6.606655 4.593623 3.309317 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728488 0.001003 -1.208243 2 6 0 0.082189 0.000231 -2.540981 3 6 0 0.891489 -0.001743 -3.684429 4 6 0 0.324634 -0.002593 -4.951400 5 6 0 -1.060101 -0.001394 -5.097154 6 6 0 -1.874761 0.000666 -3.967739 7 6 0 -1.309691 0.001428 -2.699704 8 1 0 -1.962572 0.003164 -1.837506 9 1 0 -2.952556 0.001688 -4.075171 10 1 0 -1.503152 -0.002029 -6.085826 11 1 0 0.962859 -0.004189 -5.826657 12 1 0 1.966121 -0.002667 -3.564250 13 8 0 2.020529 0.002117 -1.178434 14 6 0 0.012908 0.000348 0.000000 15 6 0 0.728488 0.001003 1.208243 16 8 0 2.020529 0.002117 1.178434 17 6 0 0.082189 0.000231 2.540981 18 6 0 -1.309691 0.001428 2.699704 19 6 0 -1.874761 0.000666 3.967739 20 6 0 -1.060101 -0.001394 5.097154 21 6 0 0.324634 -0.002593 4.951400 22 6 0 0.891489 -0.001743 3.684429 23 1 0 1.966121 -0.002667 3.564250 24 1 0 0.962859 -0.004189 5.826657 25 1 0 -1.503152 -0.002029 6.085826 26 1 0 -2.952556 0.001688 4.075171 27 1 0 -1.962572 0.003164 1.837506 28 1 0 -1.061787 -0.001123 -0.000000 29 1 0 2.247528 0.002063 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3913579 0.1994487 0.1744427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.3719289954 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.84D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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. Inv3: Mode=1 IEnd= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2196 1823. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1869 381. Error on total polarization charges = 0.01714 SCF Done: E(RB3LYP) = -729.498827994 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000029683 0.000007458 -0.000027982 2 6 -0.000007169 -0.000000781 0.000023227 3 6 0.000003296 0.000001757 -0.000004023 4 6 0.000003852 0.000000125 0.000002768 5 6 -0.000004251 -0.000001330 -0.000003365 6 6 0.000003053 0.000003258 0.000004051 7 6 0.000001440 -0.000004157 -0.000007645 8 1 -0.000002077 -0.000001326 -0.000006273 9 1 -0.000000507 -0.000000214 -0.000000574 10 1 0.000001146 -0.000000220 0.000000813 11 1 -0.000000315 0.000000198 0.000000937 12 1 -0.000002485 -0.000000012 0.000002151 13 8 -0.000035068 0.000006013 0.000007993 14 6 -0.000007027 -0.000000811 0.000003433 15 6 0.000040082 0.000008450 -0.000006461 16 8 -0.000028283 0.000006660 0.000022034 17 6 -0.000022598 -0.000002253 -0.000008704 18 6 0.000007025 -0.000003625 0.000003913 19 6 -0.000001387 0.000002835 -0.000005137 20 6 0.000000035 -0.000000921 0.000005506 21 6 0.000000227 -0.000000221 -0.000004734 22 6 0.000005133 0.000001932 -0.000000221 23 1 -0.000003228 -0.000000083 0.000000614 24 1 -0.000000936 0.000000139 -0.000000348 25 1 0.000000085 -0.000000321 -0.000001383 26 1 0.000000141 -0.000000152 0.000000767 27 1 0.000003662 -0.000000779 0.000005604 28 1 -0.000008792 -0.000000570 0.000004275 29 1 0.000025259 -0.000021050 -0.000011235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040082 RMS 0.000010263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024225 RMS 0.000006176 Search for a saddle point. Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00308 0.00435 0.01012 0.01735 0.01739 Eigenvalues --- 0.01772 0.01980 0.02051 0.02070 0.02134 Eigenvalues --- 0.02134 0.02149 0.02149 0.02156 0.02160 Eigenvalues --- 0.02179 0.02181 0.02187 0.02187 0.02204 Eigenvalues --- 0.02206 0.02212 0.02214 0.02289 0.02445 Eigenvalues --- 0.03474 0.15990 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16070 0.21048 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22120 0.23423 0.23473 Eigenvalues --- 0.23544 0.24657 0.24743 0.25000 0.25000 Eigenvalues --- 0.25016 0.26864 0.34408 0.34536 0.35336 Eigenvalues --- 0.35363 0.35480 0.35489 0.35501 0.35562 Eigenvalues --- 0.35564 0.35579 0.35695 0.35706 0.36456 Eigenvalues --- 0.41726 0.41746 0.42345 0.42366 0.42892 Eigenvalues --- 0.44044 0.45624 0.45716 0.45961 0.46279 Eigenvalues --- 0.46830 0.46832 0.47599 0.47605 0.64116 Eigenvalues --- 0.68962 Eigenvectors required to have negative eigenvalues: D4 D42 D43 D3 D2 1 -0.35365 0.35365 0.34888 -0.34888 -0.34476 D44 D45 D1 D38 D10 1 0.34476 0.33999 -0.33999 0.07096 -0.07096 RFO step: Lambda0=3.852210525D-08 Lambda=-2.90372465D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097121 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79902 0.00001 0.00000 0.00003 0.00003 2.79906 R2 2.44225 -0.00002 0.00000 -0.00003 -0.00003 2.44223 R3 2.65364 -0.00001 0.00000 0.00000 0.00000 2.65364 R4 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64726 R5 2.64732 -0.00001 0.00000 -0.00001 -0.00001 2.64731 R6 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R7 2.04342 -0.00000 0.00000 -0.00001 -0.00001 2.04341 R8 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R9 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R10 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R11 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R12 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R13 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R14 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R15 2.26786 0.00000 0.00000 0.00001 0.00001 2.26786 R16 2.65364 -0.00001 0.00000 0.00000 0.00000 2.65364 R17 2.03088 0.00001 0.00000 0.00001 0.00001 2.03089 R18 2.44225 -0.00002 0.00000 -0.00003 -0.00003 2.44223 R19 2.79902 0.00001 0.00000 0.00003 0.00003 2.79906 R20 2.26786 0.00000 0.00000 0.00001 0.00001 2.26786 R21 2.64732 -0.00001 0.00000 -0.00001 -0.00001 2.64731 R22 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64726 R23 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R24 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R25 2.63158 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R26 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R27 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R28 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R29 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R30 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R31 2.04342 -0.00000 0.00000 -0.00001 -0.00001 2.04341 A1 2.04539 0.00002 0.00000 0.00003 0.00003 2.04542 A2 2.15536 -0.00002 0.00000 -0.00004 -0.00004 2.15533 A3 2.08243 0.00000 0.00000 0.00001 0.00001 2.08244 A4 2.07414 0.00001 0.00000 0.00001 0.00001 2.07416 A5 2.13587 -0.00002 0.00000 -0.00003 -0.00003 2.13584 A6 2.07317 0.00001 0.00000 0.00001 0.00001 2.07319 A7 2.10497 -0.00000 0.00000 -0.00001 -0.00001 2.10497 A8 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A9 2.10286 0.00000 0.00000 0.00001 0.00001 2.10287 A10 2.09636 -0.00000 0.00000 -0.00001 -0.00001 2.09636 A11 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 A12 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A13 2.09081 0.00000 0.00000 0.00001 0.00001 2.09082 A14 2.09696 -0.00000 0.00000 -0.00001 -0.00001 2.09695 A15 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A16 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A17 2.09633 0.00000 0.00000 0.00000 0.00000 2.09634 A18 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08936 A19 2.10355 -0.00000 0.00000 -0.00001 -0.00001 2.10354 A20 2.10536 -0.00000 0.00000 -0.00001 -0.00001 2.10535 A21 2.07427 0.00001 0.00000 0.00002 0.00002 2.07429 A22 1.78416 0.00001 0.00000 0.00004 0.00004 1.78420 A23 2.07219 -0.00000 0.00000 -0.00002 -0.00002 2.07217 A24 2.10550 0.00000 0.00000 0.00001 0.00001 2.10551 A25 2.10550 0.00000 0.00000 0.00001 0.00001 2.10551 A26 2.08243 0.00000 0.00000 0.00001 0.00001 2.08244 A27 2.15536 -0.00002 0.00000 -0.00004 -0.00004 2.15533 A28 2.04539 0.00002 0.00000 0.00003 0.00003 2.04542 A29 1.78416 0.00001 0.00000 0.00004 0.00004 1.78420 A30 2.13587 -0.00002 0.00000 -0.00003 -0.00003 2.13584 A31 2.07414 0.00001 0.00000 0.00001 0.00001 2.07416 A32 2.07317 0.00001 0.00000 0.00001 0.00001 2.07319 A33 2.10355 -0.00000 0.00000 -0.00001 -0.00001 2.10354 A34 2.10536 -0.00000 0.00000 -0.00001 -0.00001 2.10535 A35 2.07427 0.00001 0.00000 0.00002 0.00002 2.07429 A36 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A37 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08936 A38 2.09633 0.00000 0.00000 0.00000 0.00000 2.09634 A39 2.09081 0.00000 0.00000 0.00001 0.00001 2.09082 A40 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A41 2.09696 -0.00000 0.00000 -0.00001 -0.00001 2.09695 A42 2.09636 -0.00000 0.00000 -0.00001 -0.00001 2.09636 A43 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A44 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 A45 2.10497 -0.00000 0.00000 -0.00001 -0.00001 2.10497 A46 2.07535 0.00000 0.00000 0.00000 0.00000 2.07535 A47 2.10286 0.00000 0.00000 0.00001 0.00001 2.10287 A48 2.76100 -0.00002 0.00000 -0.00007 -0.00007 2.76092 D1 0.00202 0.00000 0.00000 -0.00120 -0.00120 0.00082 D2 -3.13955 0.00000 0.00000 -0.00121 -0.00121 -3.14076 D3 -3.13937 0.00000 0.00000 -0.00132 -0.00132 -3.14069 D4 0.00225 0.00000 0.00000 -0.00133 -0.00133 0.00091 D5 -3.14122 -0.00000 0.00000 -0.00023 -0.00023 -3.14145 D6 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D7 3.14145 0.00000 0.00000 0.00007 0.00007 3.14152 D8 0.00038 0.00000 0.00000 -0.00018 -0.00018 0.00020 D9 0.00006 -0.00000 0.00000 -0.00005 -0.00005 0.00001 D10 -3.14100 -0.00000 0.00000 -0.00031 -0.00031 -3.14131 D11 3.14153 -0.00000 0.00000 0.00003 0.00003 3.14156 D12 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D13 -0.00008 -0.00000 0.00000 0.00004 0.00004 -0.00004 D14 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 0.00020 0.00000 0.00000 -0.00011 -0.00011 0.00009 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 -3.14137 0.00000 0.00000 -0.00012 -0.00012 -3.14149 D19 0.00007 -0.00000 0.00000 -0.00004 -0.00004 0.00003 D20 -3.14152 -0.00000 0.00000 -0.00004 -0.00004 -3.14156 D21 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D22 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 D24 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D25 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D26 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00001 D27 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D28 3.14150 -0.00000 0.00000 0.00006 0.00006 3.14156 D29 3.14155 0.00000 0.00000 0.00003 0.00003 3.14157 D30 -0.00006 -0.00000 0.00000 0.00004 0.00004 -0.00001 D31 0.00008 -0.00000 0.00000 -0.00004 -0.00004 0.00004 D32 3.14145 -0.00000 0.00000 0.00008 0.00008 3.14153 D33 -3.14151 -0.00000 0.00000 -0.00006 -0.00006 -3.14156 D34 -0.00013 -0.00000 0.00000 0.00006 0.00006 -0.00007 D35 -0.00112 0.00000 0.00000 0.00076 0.00076 -0.00036 D36 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D37 -3.14145 -0.00000 0.00000 -0.00007 -0.00007 -3.14152 D38 3.14100 0.00000 0.00000 0.00031 0.00031 3.14131 D39 -0.00038 -0.00000 0.00000 0.00018 0.00018 -0.00020 D40 -0.00018 -0.00000 0.00000 0.00012 0.00012 -0.00006 D41 3.14122 0.00000 0.00000 0.00023 0.00023 3.14145 D42 -0.00225 -0.00000 0.00000 0.00133 0.00133 -0.00091 D43 3.13937 -0.00000 0.00000 0.00132 0.00132 3.14069 D44 3.13955 -0.00000 0.00000 0.00121 0.00121 3.14076 D45 -0.00202 -0.00000 0.00000 0.00120 0.00120 -0.00082 D46 0.00112 -0.00000 0.00000 -0.00076 -0.00076 0.00036 D47 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D48 -0.00020 -0.00000 0.00000 0.00011 0.00011 -0.00009 D49 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D50 3.14137 -0.00000 0.00000 0.00012 0.00012 3.14149 D51 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D52 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D53 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D54 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D55 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D56 3.14151 0.00000 0.00000 0.00006 0.00006 3.14156 D57 -3.14145 0.00000 0.00000 -0.00008 -0.00008 -3.14153 D58 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D59 0.00008 -0.00000 0.00000 -0.00004 -0.00004 0.00004 D60 -3.14155 -0.00000 0.00000 -0.00003 -0.00003 -3.14157 D61 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D62 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D63 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D64 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D65 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D66 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D68 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D69 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D70 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003803 0.001800 NO RMS Displacement 0.000971 0.001200 YES Predicted change in Energy= 4.742678D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003421 -0.062276 0.001225 2 6 0 0.001237 -0.022378 1.481885 3 6 0 1.226353 0.045479 2.157849 4 6 0 1.267029 0.084612 3.544703 5 6 0 0.084531 0.056568 4.279313 6 6 0 -1.139303 -0.010880 3.618307 7 6 0 -1.182048 -0.050059 2.231274 8 1 0 -2.144174 -0.102369 1.740133 9 1 0 -2.062296 -0.032990 4.184680 10 1 0 0.115639 0.087074 5.361843 11 1 0 2.221653 0.137044 4.053968 12 1 0 2.140955 0.066959 1.581384 13 8 0 1.152908 -0.032615 -0.588709 14 6 0 -1.165620 -0.129476 -0.773846 15 6 0 -1.047017 -0.162461 -2.172686 16 8 0 0.128385 -0.130329 -2.708989 17 6 0 -2.207879 -0.233074 -3.089943 18 6 0 -3.529090 -0.273909 -2.625998 19 6 0 -4.588749 -0.339872 -3.520422 20 6 0 -4.346856 -0.366077 -4.891571 21 6 0 -3.037706 -0.325954 -5.364071 22 6 0 -1.976902 -0.260033 -4.471379 23 1 0 -0.957856 -0.228591 -4.831695 24 1 0 -2.844059 -0.346100 -6.429670 25 1 0 -5.175281 -0.417549 -5.587870 26 1 0 -5.605099 -0.370886 -3.147253 27 1 0 -3.741584 -0.254723 -1.565752 28 1 0 -2.132544 -0.154915 -0.305454 29 1 0 0.844915 -0.075962 -1.747806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481198 0.000000 3 C 2.481572 1.400872 0.000000 4 C 3.764905 2.422580 1.388001 0.000000 5 C 4.280507 2.799782 2.409251 1.392386 0.000000 6 C 3.793645 2.421830 2.780726 2.409350 1.392569 7 C 2.525589 1.400897 2.411413 2.782303 2.410407 8 H 2.763616 2.162378 3.399529 3.863643 3.382281 9 H 4.665762 3.400497 3.863859 3.392315 2.150777 10 H 5.363872 3.883187 3.391311 2.151210 1.083406 11 H 4.624392 3.401657 2.143425 1.083239 2.150476 12 H 2.661326 2.143893 1.081328 2.149111 3.392316 13 O 1.292371 2.369348 2.748650 4.136648 4.984679 14 C 1.404246 2.541917 3.787740 4.961197 5.208830 15 C 2.416474 3.804516 4.895404 6.172875 6.554134 16 O 2.713947 4.194192 4.992250 6.360139 6.990939 17 C 3.804516 5.081948 6.277807 7.496295 7.723016 18 C 4.407462 5.422285 6.752883 7.823608 7.800692 19 C 5.793711 6.796459 8.136748 9.186202 9.101241 20 C 6.554134 7.723016 8.995797 10.143448 10.194163 21 C 6.172875 7.496295 8.654446 9.902805 10.143448 22 C 4.895404 6.277807 7.368911 8.654446 8.995797 23 H 4.930399 6.389341 7.328002 8.672500 9.174877 24 H 7.038829 8.413870 9.511418 10.796975 11.109505 25 H 7.627789 8.771199 10.059397 11.187466 11.191591 26 H 6.439228 7.278830 8.659457 9.602910 9.365281 27 H 4.064175 4.832265 6.215764 7.163665 6.992915 28 H 2.159857 2.786605 4.170157 5.141807 5.097082 29 H 1.940982 3.338498 3.926116 5.311743 6.076341 6 7 8 9 10 6 C 0.000000 7 C 1.388245 0.000000 8 H 2.132059 1.081500 0.000000 9 H 1.083136 2.142644 2.446901 0.000000 10 H 2.150440 3.391646 4.273105 2.478615 0.000000 11 H 3.392301 3.865540 4.946877 4.289314 2.479583 12 H 3.862021 3.387979 4.291411 4.945145 4.288844 13 O 4.791001 3.661233 4.037217 5.755239 6.041467 14 C 4.393833 3.006214 2.697850 5.039873 6.271778 15 C 5.793711 4.407462 4.064175 6.439228 7.627789 16 O 6.454144 5.111739 4.995998 7.234033 8.073770 17 C 6.796459 5.422285 4.832265 7.278830 8.771199 18 C 6.691159 5.399240 4.583723 6.971001 8.787489 19 C 7.935262 6.691159 5.805670 8.114539 10.060228 20 C 9.101241 7.800692 6.992915 9.365281 11.191591 21 C 9.186202 7.823608 7.163665 9.602910 11.187466 22 C 8.136748 6.752883 6.215764 8.659457 10.059397 23 H 8.454754 7.068781 6.679238 9.085872 10.254768 24 H 10.197078 8.823937 8.203349 10.647705 12.165000 25 H 10.060228 8.787489 7.936408 10.263590 12.171470 26 H 8.114539 6.971001 5.994718 8.150022 10.263590 27 H 5.805670 4.583723 3.674753 5.994718 7.936408 28 H 4.050083 2.710982 2.046295 4.492338 6.101733 29 H 5.721584 4.465683 4.593591 6.606672 7.148814 11 12 13 14 15 11 H 0.000000 12 H 2.474892 0.000000 13 O 4.767121 2.386516 0.000000 14 C 5.903595 4.064373 2.327923 0.000000 15 C 7.038829 4.930399 2.713947 1.404246 0.000000 16 O 7.084549 4.743065 2.356859 2.327923 1.292371 17 C 8.413870 6.389341 4.194192 2.541917 1.481198 18 C 8.823937 7.068781 5.111739 3.006214 2.525589 19 C 10.197078 8.454754 6.454144 4.393833 3.793645 20 C 11.109505 9.174877 6.990939 5.208830 4.280507 21 C 10.796975 8.672500 6.360139 4.961197 3.764905 22 C 9.511418 7.328002 4.992250 3.787740 2.481572 23 H 9.444468 7.128644 4.743065 4.064373 2.661326 24 H 11.653391 9.444468 7.084549 5.903595 4.624392 25 H 12.165000 10.254768 8.073770 6.271778 5.363872 26 H 10.647705 9.085872 7.234033 5.039873 4.665762 27 H 8.203349 6.679238 4.995998 2.697850 2.763616 28 H 6.168373 4.676770 3.299907 1.074701 2.159857 29 H 5.966687 3.575424 1.200102 2.234662 1.940982 16 17 18 19 20 16 O 0.000000 17 C 2.369348 0.000000 18 C 3.661233 1.400897 0.000000 19 C 4.791001 2.421830 1.388245 0.000000 20 C 4.984679 2.799782 2.410407 1.392569 0.000000 21 C 4.136648 2.422580 2.782303 2.409350 1.392386 22 C 2.748650 1.400872 2.411413 2.780726 2.409251 23 H 2.386516 2.143893 3.387979 3.862021 3.392316 24 H 4.767121 3.401657 3.865540 3.392301 2.150476 25 H 6.041467 3.883187 3.391646 2.150440 1.083406 26 H 5.755239 3.400497 2.142644 1.083136 2.150777 27 H 4.037217 2.162378 1.081500 2.132059 3.382281 28 H 3.299907 2.786605 2.710982 4.050083 5.097082 29 H 1.200102 3.338498 4.465683 5.721584 6.076341 21 22 23 24 25 21 C 0.000000 22 C 1.388001 0.000000 23 H 2.149111 1.081328 0.000000 24 H 1.083239 2.143425 2.474892 0.000000 25 H 2.151210 3.391311 4.288844 2.479583 0.000000 26 H 3.392315 3.863859 4.945145 4.289314 2.478615 27 H 3.863643 3.399529 4.291411 4.946877 4.273105 28 H 5.141807 4.170157 4.676770 6.168373 6.101733 29 H 5.311743 3.926116 3.575424 5.966687 7.148814 26 27 28 29 26 H 0.000000 27 H 2.446901 0.000000 28 H 4.492338 2.046295 0.000000 29 H 6.606672 4.593591 3.309362 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728563 0.000422 -1.208237 2 6 0 0.082219 0.000099 -2.540974 3 6 0 0.891472 -0.000719 -3.684455 4 6 0 0.324557 -0.001078 -4.951402 5 6 0 -1.060188 -0.000586 -5.097081 6 6 0 -1.874798 0.000275 -3.967631 7 6 0 -1.309666 0.000592 -2.699620 8 1 0 -1.962489 0.001319 -1.837376 9 1 0 -2.952598 0.000691 -4.075011 10 1 0 -1.503282 -0.000853 -6.085735 11 1 0 0.962733 -0.001740 -5.826695 12 1 0 1.966106 -0.001111 -3.564322 13 8 0 2.020589 0.000869 -1.178429 14 6 0 0.012971 0.000170 -0.000000 15 6 0 0.728563 0.000422 1.208237 16 8 0 2.020589 0.000869 1.178429 17 6 0 0.082219 0.000099 2.540974 18 6 0 -1.309666 0.000592 2.699620 19 6 0 -1.874798 0.000275 3.967631 20 6 0 -1.060188 -0.000586 5.097081 21 6 0 0.324557 -0.001078 4.951402 22 6 0 0.891472 -0.000719 3.684455 23 1 0 1.966106 -0.001111 3.564322 24 1 0 0.962733 -0.001740 5.826695 25 1 0 -1.503282 -0.000853 6.085735 26 1 0 -2.952598 0.000691 4.075011 27 1 0 -1.962489 0.001319 1.837376 28 1 0 -1.061729 -0.000463 0.000000 29 1 0 2.247633 0.000867 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3913016 0.1994526 0.1744448 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.3732204886 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.84D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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. Inv3: Mode=1 IEnd= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1808 754. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1132 109. Error on total polarization charges = 0.01714 SCF Done: E(RB3LYP) = -729.498827988 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000016089 0.000002927 -0.000015118 2 6 -0.000003890 -0.000000264 0.000011108 3 6 0.000001024 0.000001919 -0.000001928 4 6 0.000001681 -0.000000045 0.000000775 5 6 -0.000001840 -0.000001465 -0.000001086 6 6 0.000001366 0.000002547 0.000001966 7 6 0.000001868 -0.000002587 -0.000004778 8 1 -0.000001993 -0.000000376 -0.000003045 9 1 -0.000000251 -0.000000426 -0.000000353 10 1 0.000000480 0.000000076 0.000000324 11 1 -0.000000213 0.000000206 0.000000308 12 1 -0.000000371 -0.000000610 0.000000756 13 8 -0.000020278 0.000000748 0.000007352 14 6 -0.000004373 0.000002099 0.000002016 15 6 0.000021727 0.000003465 -0.000003449 16 8 -0.000018392 0.000000928 0.000011256 17 6 -0.000011098 -0.000000952 -0.000003810 18 6 0.000004992 -0.000002288 0.000001688 19 6 -0.000000780 0.000002342 -0.000002474 20 6 -0.000000243 -0.000001312 0.000002221 21 6 0.000000441 -0.000000164 -0.000001791 22 6 0.000002075 0.000002019 0.000000248 23 1 -0.000000800 -0.000000651 -0.000000132 24 1 -0.000000381 0.000000190 -0.000000039 25 1 0.000000042 0.000000034 -0.000000581 26 1 0.000000135 -0.000000389 0.000000447 27 1 0.000001155 -0.000000075 0.000003471 28 1 -0.000004459 -0.000001642 0.000002230 29 1 0.000016286 -0.000006254 -0.000007581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021727 RMS 0.000005649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014260 RMS 0.000003297 Search for a saddle point. Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00121 0.00436 0.01012 0.01735 0.01739 Eigenvalues --- 0.01772 0.01949 0.02043 0.02070 0.02131 Eigenvalues --- 0.02134 0.02144 0.02149 0.02155 0.02160 Eigenvalues --- 0.02170 0.02181 0.02187 0.02187 0.02204 Eigenvalues --- 0.02204 0.02212 0.02213 0.02279 0.02445 Eigenvalues --- 0.03510 0.15987 0.15990 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16071 0.20995 0.21192 0.22000 Eigenvalues --- 0.22000 0.22000 0.22124 0.23410 0.23473 Eigenvalues --- 0.23528 0.24657 0.24709 0.25000 0.25000 Eigenvalues --- 0.25016 0.27300 0.34408 0.34537 0.35336 Eigenvalues --- 0.35365 0.35480 0.35491 0.35501 0.35562 Eigenvalues --- 0.35564 0.35582 0.35695 0.35709 0.36485 Eigenvalues --- 0.41726 0.41749 0.42345 0.42370 0.42946 Eigenvalues --- 0.44044 0.45624 0.45717 0.45961 0.46293 Eigenvalues --- 0.46830 0.46832 0.47599 0.47602 0.64116 Eigenvalues --- 0.68908 Eigenvectors required to have negative eigenvalues: D4 D42 D43 D3 D2 1 -0.35964 0.35964 0.35509 -0.35509 -0.33900 D44 D45 D1 D38 D10 1 0.33900 0.33445 -0.33445 0.08306 -0.08306 RFO step: Lambda0=6.880322448D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066163 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79906 0.00000 0.00000 0.00002 0.00002 2.79908 R2 2.44223 -0.00001 0.00000 -0.00003 -0.00003 2.44220 R3 2.65364 -0.00000 0.00000 -0.00001 -0.00001 2.65364 R4 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R5 2.64731 -0.00000 0.00000 -0.00001 -0.00001 2.64730 R6 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R7 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R8 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R9 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04702 R10 2.63157 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R11 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R12 2.62340 0.00000 0.00000 0.00000 0.00000 2.62341 R13 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R14 2.04374 0.00000 0.00000 0.00001 0.00001 2.04375 R15 2.26786 0.00000 0.00000 0.00002 0.00002 2.26788 R16 2.65364 -0.00000 0.00000 -0.00001 -0.00001 2.65364 R17 2.03089 0.00001 0.00000 0.00001 0.00001 2.03090 R18 2.44223 -0.00001 0.00000 -0.00003 -0.00003 2.44220 R19 2.79906 0.00000 0.00000 0.00002 0.00002 2.79908 R20 2.26786 0.00000 0.00000 0.00002 0.00002 2.26788 R21 2.64731 -0.00000 0.00000 -0.00001 -0.00001 2.64730 R22 2.64726 0.00000 0.00000 -0.00000 -0.00000 2.64726 R23 2.62340 0.00000 0.00000 0.00000 0.00000 2.62341 R24 2.04374 0.00000 0.00000 0.00001 0.00001 2.04375 R25 2.63157 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R26 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R27 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R28 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R29 2.62294 0.00000 0.00000 0.00000 0.00000 2.62294 R30 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04702 R31 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 A1 2.04542 0.00001 0.00000 0.00002 0.00002 2.04544 A2 2.15533 -0.00001 0.00000 -0.00004 -0.00004 2.15529 A3 2.08244 0.00000 0.00000 0.00002 0.00002 2.08246 A4 2.07416 0.00001 0.00000 0.00001 0.00001 2.07417 A5 2.13584 -0.00001 0.00000 -0.00003 -0.00003 2.13581 A6 2.07319 0.00000 0.00000 0.00002 0.00002 2.07320 A7 2.10497 -0.00000 0.00000 -0.00001 -0.00001 2.10496 A8 2.07535 0.00000 0.00000 0.00001 0.00001 2.07536 A9 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A10 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A11 2.09086 0.00000 0.00000 0.00001 0.00001 2.09086 A12 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A13 2.09082 0.00000 0.00000 0.00001 0.00001 2.09083 A14 2.09695 -0.00000 0.00000 -0.00001 -0.00001 2.09694 A15 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A16 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A17 2.09634 0.00000 0.00000 0.00000 0.00000 2.09634 A18 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A19 2.10354 -0.00000 0.00000 -0.00001 -0.00001 2.10354 A20 2.10535 -0.00000 0.00000 -0.00001 -0.00001 2.10534 A21 2.07429 0.00000 0.00000 0.00001 0.00001 2.07431 A22 1.78420 0.00000 0.00000 0.00004 0.00004 1.78423 A23 2.07217 -0.00000 0.00000 -0.00002 -0.00002 2.07215 A24 2.10551 0.00000 0.00000 0.00001 0.00001 2.10552 A25 2.10551 0.00000 0.00000 0.00001 0.00001 2.10552 A26 2.08244 0.00000 0.00000 0.00002 0.00002 2.08246 A27 2.15533 -0.00001 0.00000 -0.00004 -0.00004 2.15529 A28 2.04542 0.00001 0.00000 0.00002 0.00002 2.04544 A29 1.78420 0.00000 0.00000 0.00004 0.00004 1.78423 A30 2.13584 -0.00001 0.00000 -0.00003 -0.00003 2.13581 A31 2.07416 0.00001 0.00000 0.00001 0.00001 2.07417 A32 2.07319 0.00000 0.00000 0.00002 0.00002 2.07320 A33 2.10354 -0.00000 0.00000 -0.00001 -0.00001 2.10354 A34 2.10535 -0.00000 0.00000 -0.00001 -0.00001 2.10534 A35 2.07429 0.00000 0.00000 0.00001 0.00001 2.07431 A36 2.09749 -0.00000 0.00000 -0.00000 -0.00000 2.09749 A37 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A38 2.09634 0.00000 0.00000 0.00000 0.00000 2.09634 A39 2.09082 0.00000 0.00000 0.00001 0.00001 2.09083 A40 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A41 2.09695 -0.00000 0.00000 -0.00001 -0.00001 2.09694 A42 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A43 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A44 2.09086 0.00000 0.00000 0.00001 0.00001 2.09086 A45 2.10497 -0.00000 0.00000 -0.00001 -0.00001 2.10496 A46 2.07535 0.00000 0.00000 0.00001 0.00001 2.07536 A47 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A48 2.76092 -0.00001 0.00000 -0.00009 -0.00009 2.76083 D1 0.00082 0.00000 0.00000 -0.00077 -0.00077 0.00005 D2 -3.14076 0.00000 0.00000 -0.00078 -0.00078 -3.14154 D3 -3.14069 0.00000 0.00000 -0.00086 -0.00086 -3.14154 D4 0.00091 0.00000 0.00000 -0.00087 -0.00087 0.00005 D5 -3.14145 -0.00000 0.00000 -0.00014 -0.00014 -3.14159 D6 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00001 D7 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D8 0.00020 -0.00000 0.00000 -0.00017 -0.00017 0.00003 D9 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D10 -3.14131 -0.00000 0.00000 -0.00026 -0.00026 -3.14157 D11 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D12 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D13 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D14 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14149 0.00000 0.00000 -0.00009 -0.00009 -3.14158 D19 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D20 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D21 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D23 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D24 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D25 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D28 3.14156 -0.00000 0.00000 0.00003 0.00003 -3.14159 D29 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D30 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 D31 0.00004 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D32 3.14153 -0.00000 0.00000 0.00005 0.00005 3.14158 D33 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D34 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D35 -0.00036 0.00000 0.00000 0.00035 0.00035 -0.00002 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -3.14152 -0.00000 0.00000 -0.00007 -0.00007 -3.14159 D38 3.14131 0.00000 0.00000 0.00026 0.00026 3.14157 D39 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D40 -0.00006 -0.00000 0.00000 0.00006 0.00006 -0.00001 D41 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D42 -0.00091 -0.00000 0.00000 0.00087 0.00087 -0.00005 D43 3.14069 -0.00000 0.00000 0.00086 0.00086 3.14154 D44 3.14076 -0.00000 0.00000 0.00078 0.00078 3.14154 D45 -0.00082 -0.00000 0.00000 0.00077 0.00077 -0.00005 D46 0.00036 -0.00000 0.00000 -0.00035 -0.00035 0.00002 D47 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D48 -0.00009 -0.00000 0.00000 0.00008 0.00008 -0.00001 D49 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D50 3.14149 -0.00000 0.00000 0.00009 0.00009 3.14158 D51 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D52 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D53 0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D54 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D55 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D56 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D57 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D58 0.00007 -0.00000 0.00000 -0.00006 -0.00006 0.00001 D59 0.00004 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D60 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D61 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D64 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D65 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D66 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D67 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D68 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D69 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D70 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002579 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-7.535921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003472 -0.061615 0.001159 2 6 0 0.001258 -0.022134 1.481840 3 6 0 1.226368 0.045083 2.157876 4 6 0 1.266988 0.083774 3.544744 5 6 0 0.084438 0.055963 4.279282 6 6 0 -1.139390 -0.010797 3.618195 7 6 0 -1.182078 -0.049582 2.231147 8 1 0 -2.144197 -0.101316 1.739925 9 1 0 -2.062422 -0.032692 4.184512 10 1 0 0.115505 0.086139 5.361823 11 1 0 2.221603 0.135681 4.054080 12 1 0 2.141006 0.066372 1.581462 13 8 0 1.152925 -0.031324 -0.588778 14 6 0 -1.165560 -0.129172 -0.773889 15 6 0 -1.046956 -0.161800 -2.172734 16 8 0 0.128403 -0.129038 -2.709056 17 6 0 -2.207839 -0.232827 -3.089950 18 6 0 -3.529027 -0.273423 -2.625932 19 6 0 -4.588719 -0.339778 -3.520291 20 6 0 -4.346868 -0.366674 -4.891434 21 6 0 -3.037734 -0.326790 -5.364002 22 6 0 -1.976899 -0.260430 -4.471378 23 1 0 -0.957864 -0.229183 -4.831740 24 1 0 -2.844129 -0.347465 -6.429598 25 1 0 -5.175315 -0.418475 -5.587682 26 1 0 -5.605057 -0.370572 -3.147073 27 1 0 -3.741473 -0.253657 -1.565684 28 1 0 -2.132459 -0.155374 -0.305474 29 1 0 0.844981 -0.074636 -1.747899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481209 0.000000 3 C 2.481589 1.400870 0.000000 4 C 3.764918 2.422574 1.388003 0.000000 5 C 4.280505 2.799768 2.409250 1.392388 0.000000 6 C 3.793635 2.421822 2.780731 2.409355 1.392568 7 C 2.525574 1.400892 2.411419 2.782309 2.410406 8 H 2.763578 2.162372 3.399533 3.863653 3.382290 9 H 4.665748 3.400489 3.863864 3.392321 2.150779 10 H 5.363870 3.883174 3.391309 2.151208 1.083407 11 H 4.624413 3.401655 2.143430 1.083239 2.150476 12 H 2.661351 2.143894 1.081328 2.149113 3.392317 13 O 1.292356 2.369363 2.748698 4.136697 4.984706 14 C 1.404243 2.541895 3.787734 4.961172 5.208772 15 C 2.416453 3.804493 4.895404 6.172860 6.554081 16 O 2.713930 4.194187 4.992281 6.360164 6.990925 17 C 3.804493 5.081906 6.277793 7.496255 7.722922 18 C 4.407382 5.422162 6.752780 7.823464 7.800487 19 C 5.793635 6.796330 8.136641 9.186045 9.101008 20 C 6.554081 7.722922 8.995736 10.143342 10.193975 21 C 6.172860 7.496255 8.654449 9.902775 10.143342 22 C 4.895404 6.277793 7.368939 8.654449 8.995736 23 H 4.930431 6.389372 7.328084 8.672566 9.174880 24 H 7.038834 8.413853 9.511454 10.796979 11.109427 25 H 7.627734 8.771097 10.059329 11.187347 11.191384 26 H 6.439131 7.278668 8.659308 9.602700 9.364989 27 H 4.064048 4.832084 6.215592 7.163450 6.992645 28 H 2.159865 2.786573 4.170131 5.141752 5.096987 29 H 1.941007 3.338538 3.926177 5.311803 6.076380 6 7 8 9 10 6 C 0.000000 7 C 1.388247 0.000000 8 H 2.132072 1.081503 0.000000 9 H 1.083136 2.142645 2.446917 0.000000 10 H 2.150440 3.391647 4.273118 2.478618 0.000000 11 H 3.392303 3.865546 4.946887 4.289316 2.479576 12 H 3.862025 3.387982 4.291410 4.945149 4.288843 13 O 4.791007 3.661222 4.037173 5.755238 6.041497 14 C 4.393757 3.006135 2.697733 5.039782 6.271718 15 C 5.793635 4.407382 4.064048 6.439131 7.627734 16 O 6.454098 5.111681 4.995889 7.233967 8.073757 17 C 6.796330 5.422162 4.832084 7.278668 8.771097 18 C 6.690924 5.399027 4.583457 6.970726 8.787270 19 C 7.934992 6.690924 5.805379 8.114214 10.059974 20 C 9.101008 7.800487 6.992645 9.364989 11.191384 21 C 9.186045 7.823464 7.163450 9.602700 11.187347 22 C 8.136641 6.752780 6.215592 8.659308 10.059329 23 H 8.454706 7.068727 6.679110 9.085783 10.254768 24 H 10.196943 8.823812 8.203146 10.647511 12.164911 25 H 10.059974 8.787270 7.936126 10.263270 12.171240 26 H 8.114214 6.970726 5.994397 8.149635 10.263270 27 H 5.805379 4.583457 3.674445 5.994397 7.936126 28 H 4.049971 2.710879 2.046146 4.492208 6.101633 29 H 5.721605 4.465692 4.593562 6.606682 7.148855 11 12 13 14 15 11 H 0.000000 12 H 2.474902 0.000000 13 O 4.767189 2.386586 0.000000 14 C 5.903584 4.064394 2.327921 0.000000 15 C 7.038834 4.930431 2.713930 1.404243 0.000000 16 O 7.084601 4.743132 2.356856 2.327921 1.292356 17 C 8.413853 6.389372 4.194187 2.541895 1.481209 18 C 8.823812 7.068727 5.111681 3.006135 2.525574 19 C 10.196943 8.454706 6.454098 4.393757 3.793635 20 C 11.109427 9.174880 6.990925 5.208772 4.280505 21 C 10.796979 8.672566 6.360164 4.961172 3.764918 22 C 9.511454 7.328084 4.992281 3.787734 2.481589 23 H 9.444571 7.128780 4.743132 4.064394 2.661351 24 H 11.653436 9.444571 7.084601 5.903584 4.624413 25 H 12.164911 10.254768 8.073757 6.271718 5.363870 26 H 10.647511 9.085783 7.233967 5.039782 4.665748 27 H 8.203146 6.679110 4.995889 2.697733 2.763578 28 H 6.168328 4.676773 3.299909 1.074706 2.159865 29 H 5.966764 3.575501 1.200111 2.234714 1.941007 16 17 18 19 20 16 O 0.000000 17 C 2.369363 0.000000 18 C 3.661222 1.400892 0.000000 19 C 4.791007 2.421822 1.388247 0.000000 20 C 4.984706 2.799768 2.410406 1.392568 0.000000 21 C 4.136697 2.422574 2.782309 2.409355 1.392388 22 C 2.748698 1.400870 2.411419 2.780731 2.409250 23 H 2.386586 2.143894 3.387982 3.862025 3.392317 24 H 4.767189 3.401655 3.865546 3.392303 2.150476 25 H 6.041497 3.883174 3.391647 2.150440 1.083407 26 H 5.755238 3.400489 2.142645 1.083136 2.150779 27 H 4.037173 2.162372 1.081503 2.132072 3.382290 28 H 3.299909 2.786573 2.710879 4.049971 5.096987 29 H 1.200111 3.338538 4.465692 5.721605 6.076380 21 22 23 24 25 21 C 0.000000 22 C 1.388003 0.000000 23 H 2.149113 1.081328 0.000000 24 H 1.083239 2.143430 2.474902 0.000000 25 H 2.151208 3.391309 4.288843 2.479576 0.000000 26 H 3.392321 3.863864 4.945149 4.289316 2.478618 27 H 3.863653 3.399533 4.291410 4.946887 4.273118 28 H 5.141752 4.170131 4.676773 6.168328 6.101633 29 H 5.311803 3.926177 3.575501 5.966764 7.148855 26 27 28 29 26 H 0.000000 27 H 2.446917 0.000000 28 H 4.492208 2.046146 0.000000 29 H 6.606682 4.593562 3.309420 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728643 0.000018 -1.208227 2 6 0 0.082252 0.000004 -2.540953 3 6 0 0.891454 -0.000040 -3.684469 4 6 0 0.324470 -0.000053 -4.951387 5 6 0 -1.060284 -0.000026 -5.096987 6 6 0 -1.874836 0.000012 -3.967496 7 6 0 -1.309637 0.000031 -2.699513 8 1 0 -1.962403 0.000072 -1.837223 9 1 0 -2.952642 0.000033 -4.074818 10 1 0 -1.503427 -0.000037 -6.085620 11 1 0 0.962595 -0.000084 -5.826718 12 1 0 1.966094 -0.000061 -3.564390 13 8 0 2.020656 0.000047 -1.178428 14 6 0 0.013040 0.000005 -0.000000 15 6 0 0.728643 0.000018 1.208227 16 8 0 2.020656 0.000047 1.178428 17 6 0 0.082252 0.000004 2.540953 18 6 0 -1.309637 0.000031 2.699513 19 6 0 -1.874836 0.000012 3.967496 20 6 0 -1.060284 -0.000026 5.096987 21 6 0 0.324470 -0.000053 4.951387 22 6 0 0.891454 -0.000040 3.684469 23 1 0 1.966094 -0.000061 3.564390 24 1 0 0.962595 -0.000084 5.826718 25 1 0 -1.503427 -0.000037 6.085620 26 1 0 -2.952642 0.000033 4.074818 27 1 0 -1.962403 0.000072 1.837223 28 1 0 -1.061666 -0.000041 0.000000 29 1 0 2.247754 0.000048 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3912393 0.1994583 0.1744481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.3764715102 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.84D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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. Inv3: Mode=1 IEnd= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1658 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1659 187. Error on total polarization charges = 0.01714 SCF Done: E(RB3LYP) = -729.498827989 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003136 -0.000000604 -0.000002590 2 6 -0.000000251 0.000000294 0.000001418 3 6 -0.000000078 -0.000000245 -0.000000141 4 6 0.000000139 -0.000000062 -0.000000068 5 6 -0.000000401 0.000000465 0.000000008 6 6 0.000000136 -0.000000618 0.000000431 7 6 0.000000016 0.000000237 -0.000000494 8 1 0.000000304 0.000000142 0.000000537 9 1 -0.000000010 -0.000000039 0.000000030 10 1 0.000000041 -0.000000003 0.000000006 11 1 0.000000094 0.000000060 0.000000127 12 1 0.000000057 0.000000056 0.000000016 13 8 -0.000005355 0.000000025 0.000002989 14 6 -0.000001503 0.000001068 0.000000677 15 6 0.000003998 -0.000000522 -0.000000805 16 8 -0.000005670 -0.000000005 0.000002337 17 6 -0.000001276 0.000000197 -0.000000703 18 6 0.000000388 0.000000272 0.000000275 19 6 -0.000000230 -0.000000653 -0.000000327 20 6 -0.000000272 0.000000477 0.000000274 21 6 0.000000142 -0.000000062 -0.000000062 22 6 0.000000071 -0.000000231 0.000000166 23 1 0.000000021 0.000000053 -0.000000059 24 1 -0.000000043 0.000000047 -0.000000156 25 1 0.000000021 -0.000000005 -0.000000036 26 1 -0.000000028 -0.000000041 -0.000000007 27 1 -0.000000236 0.000000090 -0.000000581 28 1 0.000000939 -0.000000355 -0.000000438 29 1 0.000005851 -0.000000036 -0.000002825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004648 RMS 0.000000688 Search for a saddle point. Step number 12 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00106 0.00516 0.01012 0.01735 0.01738 Eigenvalues --- 0.01772 0.01855 0.02029 0.02070 0.02117 Eigenvalues --- 0.02134 0.02139 0.02149 0.02156 0.02160 Eigenvalues --- 0.02165 0.02181 0.02187 0.02187 0.02201 Eigenvalues --- 0.02204 0.02211 0.02212 0.02269 0.02445 Eigenvalues --- 0.03568 0.15978 0.15990 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16073 0.20813 0.21192 0.21999 Eigenvalues --- 0.22000 0.22000 0.22127 0.23375 0.23473 Eigenvalues --- 0.23511 0.24616 0.24657 0.25000 0.25000 Eigenvalues --- 0.25015 0.27826 0.34408 0.34499 0.35336 Eigenvalues --- 0.35367 0.35480 0.35492 0.35501 0.35563 Eigenvalues --- 0.35564 0.35593 0.35695 0.35712 0.36532 Eigenvalues --- 0.41726 0.41750 0.42345 0.42373 0.43008 Eigenvalues --- 0.44044 0.45624 0.45725 0.45961 0.46300 Eigenvalues --- 0.46827 0.46832 0.47597 0.47599 0.64116 Eigenvalues --- 0.68754 Eigenvectors required to have negative eigenvalues: D42 D4 D3 D43 D44 1 0.35687 -0.35687 -0.35256 0.35256 0.33690 D2 D1 D45 D35 D46 1 -0.33690 -0.33259 0.33259 0.08971 -0.08971 RFO step: Lambda0=1.268536513D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.19D-10 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79908 0.00000 0.00000 0.00001 0.00001 2.79908 R2 2.44220 -0.00000 0.00000 -0.00000 -0.00000 2.44219 R3 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R4 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R5 2.64730 0.00000 0.00000 0.00000 0.00000 2.64730 R6 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R7 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R8 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R10 2.63157 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R11 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R12 2.62341 0.00000 0.00000 0.00000 0.00000 2.62341 R13 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R14 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R15 2.26788 0.00000 0.00000 0.00000 0.00000 2.26789 R16 2.65364 0.00000 0.00000 0.00000 0.00000 2.65364 R17 2.03090 -0.00000 0.00000 -0.00000 -0.00000 2.03090 R18 2.44220 -0.00000 0.00000 -0.00000 -0.00000 2.44219 R19 2.79908 0.00000 0.00000 0.00001 0.00001 2.79908 R20 2.26788 0.00000 0.00000 0.00000 0.00000 2.26789 R21 2.64730 0.00000 0.00000 0.00000 0.00000 2.64730 R22 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R23 2.62341 0.00000 0.00000 0.00000 0.00000 2.62341 R24 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R25 2.63157 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R26 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R27 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R28 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R29 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R30 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R31 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 A1 2.04544 -0.00000 0.00000 -0.00000 -0.00000 2.04544 A2 2.15529 0.00000 0.00000 0.00000 0.00000 2.15529 A3 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A4 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A5 2.13581 0.00000 0.00000 0.00000 0.00000 2.13581 A6 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07320 A7 2.10496 0.00000 0.00000 0.00000 0.00000 2.10496 A8 2.07536 -0.00000 0.00000 0.00000 0.00000 2.07536 A9 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A10 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A11 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 A12 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A13 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A14 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A15 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A16 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A17 2.09634 -0.00000 0.00000 -0.00000 -0.00000 2.09634 A18 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A19 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A20 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A21 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A22 1.78423 0.00000 0.00000 0.00001 0.00001 1.78425 A23 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07215 A24 2.10552 0.00000 0.00000 0.00000 0.00000 2.10552 A25 2.10552 0.00000 0.00000 0.00000 0.00000 2.10552 A26 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A27 2.15529 0.00000 0.00000 0.00000 0.00000 2.15529 A28 2.04544 -0.00000 0.00000 -0.00000 -0.00000 2.04544 A29 1.78423 0.00000 0.00000 0.00001 0.00001 1.78425 A30 2.13581 0.00000 0.00000 0.00000 0.00000 2.13581 A31 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A32 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07320 A33 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A34 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A36 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A37 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A38 2.09634 -0.00000 0.00000 -0.00000 -0.00000 2.09634 A39 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A40 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A41 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A42 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A43 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A44 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 A45 2.10496 0.00000 0.00000 0.00000 0.00000 2.10496 A46 2.07536 -0.00000 0.00000 0.00000 0.00000 2.07536 A47 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A48 2.76083 -0.00000 0.00000 -0.00002 -0.00002 2.76081 D1 0.00005 -0.00000 0.00000 0.00003 0.00003 0.00008 D2 -3.14154 0.00000 0.00000 0.00004 0.00004 -3.14151 D3 -3.14154 0.00000 0.00000 0.00004 0.00004 -3.14150 D4 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D9 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D27 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D29 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D31 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D32 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D35 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D36 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D37 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D38 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D39 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D40 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D41 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D42 -0.00005 -0.00000 0.00000 -0.00004 -0.00004 -0.00009 D43 3.14154 -0.00000 0.00000 -0.00004 -0.00004 3.14150 D44 3.14154 -0.00000 0.00000 -0.00004 -0.00004 3.14151 D45 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D46 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00005 D47 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D50 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D51 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D53 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D55 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D56 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D57 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D58 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D59 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D60 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D62 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D63 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D64 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D65 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D68 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D69 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.408201D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 -DE/DX = 0.0 ! ! R2 R(1,13) 1.2924 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4042 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4009 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3924 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3882 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0815 -DE/DX = 0.0 ! ! R15 R(13,29) 1.2001 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4042 -DE/DX = 0.0 ! ! R17 R(14,28) 1.0747 -DE/DX = 0.0 ! ! R18 R(15,16) 1.2924 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4812 -DE/DX = 0.0 ! ! R20 R(16,29) 1.2001 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4009 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4009 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3882 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0815 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3926 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0831 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3924 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.388 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0832 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,13) 117.1952 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.4887 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8411 -DE/DX = 0.0 ! ! A5 A(1,2,7) 122.373 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.7859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6052 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.9091 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.4857 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1122 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7977 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7956 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.1461 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.0583 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.1773 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.1115 -DE/DX = 0.0 ! ! A18 A(7,6,9) 119.7112 -DE/DX = 0.0 ! ! A19 A(2,7,6) 120.5237 -DE/DX = 0.0 ! ! A20 A(2,7,8) 120.6273 -DE/DX = 0.0 ! ! A21 A(6,7,8) 118.849 -DE/DX = 0.0 ! ! A22 A(1,13,29) 102.2291 -DE/DX = 0.0 ! ! A23 A(1,14,15) 118.7255 -DE/DX = 0.0 ! ! A24 A(1,14,28) 120.6372 -DE/DX = 0.0 ! ! A25 A(15,14,28) 120.6372 -DE/DX = 0.0 ! ! A26 A(14,15,16) 119.316 -DE/DX = 0.0 ! ! A27 A(14,15,17) 123.4887 -DE/DX = 0.0 ! ! A28 A(16,15,17) 117.1952 -DE/DX = 0.0 ! ! A29 A(15,16,29) 102.2291 -DE/DX = 0.0 ! ! A30 A(15,17,18) 122.373 -DE/DX = 0.0 ! ! A31 A(15,17,22) 118.8411 -DE/DX = 0.0 ! ! A32 A(18,17,22) 118.7859 -DE/DX = 0.0 ! ! A33 A(17,18,19) 120.5237 -DE/DX = 0.0 ! ! A34 A(17,18,27) 120.6273 -DE/DX = 0.0 ! ! A35 A(19,18,27) 118.849 -DE/DX = 0.0 ! ! A36 A(18,19,20) 120.1773 -DE/DX = 0.0 ! ! A37 A(18,19,26) 119.7112 -DE/DX = 0.0 ! ! A38 A(20,19,26) 120.1115 -DE/DX = 0.0 ! ! A39 A(19,20,21) 119.7956 -DE/DX = 0.0 ! ! A40 A(19,20,25) 120.0583 -DE/DX = 0.0 ! ! A41 A(21,20,25) 120.1461 -DE/DX = 0.0 ! ! A42 A(20,21,22) 120.1122 -DE/DX = 0.0 ! ! A43 A(20,21,24) 120.0901 -DE/DX = 0.0 ! ! A44 A(22,21,24) 119.7977 -DE/DX = 0.0 ! ! A45 A(17,22,21) 120.6052 -DE/DX = 0.0 ! ! A46 A(17,22,23) 118.9091 -DE/DX = 0.0 ! ! A47 A(21,22,23) 120.4857 -DE/DX = 0.0 ! ! A48 A(13,29,16) 158.1842 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -179.9972 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.9973 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,13,29) -179.9998 -DE/DX = 0.0 ! ! D6 D(14,1,13,29) 0.0003 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -180.0001 -DE/DX = 0.0 ! ! D8 D(2,1,14,28) 0.0015 -DE/DX = 0.0 ! ! D9 D(13,1,14,15) -0.0002 -DE/DX = 0.0 ! ! D10 D(13,1,14,28) -179.9986 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D14 D(7,2,3,12) -180.0 -DE/DX = 0.0 ! ! D15 D(1,2,7,6) 180.0002 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 0.0005 -DE/DX = 0.0 ! ! D17 D(3,2,7,6) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) -179.9996 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D20 D(2,3,4,11) -180.0002 -DE/DX = 0.0 ! ! D21 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D22 D(12,3,4,11) -0.0001 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0004 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0003 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0001 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0004 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.9993 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -180.0001 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0003 -DE/DX = 0.0 ! ! D35 D(1,13,29,16) -0.0009 -DE/DX = 0.0 ! ! D36 D(1,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D37 D(1,14,15,17) 180.0001 -DE/DX = 0.0 ! ! D38 D(28,14,15,16) 179.9986 -DE/DX = 0.0 ! ! D39 D(28,14,15,17) -0.0015 -DE/DX = 0.0 ! ! D40 D(14,15,16,29) -0.0003 -DE/DX = 0.0 ! ! D41 D(17,15,16,29) 179.9998 -DE/DX = 0.0 ! ! D42 D(14,15,17,18) -0.0027 -DE/DX = 0.0 ! ! D43 D(14,15,17,22) 179.9973 -DE/DX = 0.0 ! ! D44 D(16,15,17,18) 179.9972 -DE/DX = 0.0 ! ! D45 D(16,15,17,22) -0.0028 -DE/DX = 0.0 ! ! D46 D(15,16,29,13) 0.0009 -DE/DX = 0.0 ! ! D47 D(15,17,18,19) -180.0002 -DE/DX = 0.0 ! ! D48 D(15,17,18,27) -0.0005 -DE/DX = 0.0 ! ! D49 D(22,17,18,19) -0.0002 -DE/DX = 0.0 ! ! D50 D(22,17,18,27) 179.9996 -DE/DX = 0.0 ! ! D51 D(15,17,22,21) -180.0001 -DE/DX = 0.0 ! ! D52 D(15,17,22,23) 0.0 -DE/DX = 0.0 ! ! D53 D(18,17,22,21) -0.0001 -DE/DX = 0.0 ! ! D54 D(18,17,22,23) 180.0 -DE/DX = 0.0 ! ! D55 D(17,18,19,20) 0.0004 -DE/DX = 0.0 ! ! D56 D(17,18,19,26) 180.0001 -DE/DX = 0.0 ! ! D57 D(27,18,19,20) -179.9993 -DE/DX = 0.0 ! ! D58 D(27,18,19,26) 0.0003 -DE/DX = 0.0 ! ! D59 D(18,19,20,21) -0.0004 -DE/DX = 0.0 ! ! D60 D(18,19,20,25) -180.0003 -DE/DX = 0.0 ! ! D61 D(26,19,20,21) -180.0 -DE/DX = 0.0 ! ! D62 D(26,19,20,25) 0.0001 -DE/DX = 0.0 ! ! D63 D(19,20,21,22) 0.0001 -DE/DX = 0.0 ! ! D64 D(19,20,21,24) 180.0001 -DE/DX = 0.0 ! ! D65 D(25,20,21,22) -180.0 -DE/DX = 0.0 ! ! D66 D(25,20,21,24) -0.0001 -DE/DX = 0.0 ! ! D67 D(20,21,22,17) 0.0002 -DE/DX = 0.0 ! ! D68 D(20,21,22,23) -180.0 -DE/DX = 0.0 ! ! D69 D(24,21,22,17) 180.0002 -DE/DX = 0.0 ! ! D70 D(24,21,22,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003472 -0.061615 0.001159 2 6 0 0.001258 -0.022134 1.481840 3 6 0 1.226368 0.045083 2.157876 4 6 0 1.266988 0.083774 3.544744 5 6 0 0.084438 0.055963 4.279282 6 6 0 -1.139390 -0.010797 3.618195 7 6 0 -1.182078 -0.049582 2.231147 8 1 0 -2.144197 -0.101316 1.739925 9 1 0 -2.062422 -0.032692 4.184512 10 1 0 0.115505 0.086139 5.361823 11 1 0 2.221603 0.135681 4.054080 12 1 0 2.141006 0.066372 1.581462 13 8 0 1.152925 -0.031324 -0.588778 14 6 0 -1.165560 -0.129172 -0.773889 15 6 0 -1.046956 -0.161800 -2.172734 16 8 0 0.128403 -0.129038 -2.709056 17 6 0 -2.207839 -0.232827 -3.089950 18 6 0 -3.529027 -0.273423 -2.625932 19 6 0 -4.588719 -0.339778 -3.520291 20 6 0 -4.346868 -0.366674 -4.891434 21 6 0 -3.037734 -0.326790 -5.364002 22 6 0 -1.976899 -0.260430 -4.471378 23 1 0 -0.957864 -0.229183 -4.831740 24 1 0 -2.844129 -0.347465 -6.429598 25 1 0 -5.175315 -0.418475 -5.587682 26 1 0 -5.605057 -0.370572 -3.147073 27 1 0 -3.741473 -0.253657 -1.565684 28 1 0 -2.132459 -0.155374 -0.305474 29 1 0 0.844981 -0.074636 -1.747899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481209 0.000000 3 C 2.481589 1.400870 0.000000 4 C 3.764918 2.422574 1.388003 0.000000 5 C 4.280505 2.799768 2.409250 1.392388 0.000000 6 C 3.793635 2.421822 2.780731 2.409355 1.392568 7 C 2.525574 1.400892 2.411419 2.782309 2.410406 8 H 2.763578 2.162372 3.399533 3.863653 3.382290 9 H 4.665748 3.400489 3.863864 3.392321 2.150779 10 H 5.363870 3.883174 3.391309 2.151208 1.083407 11 H 4.624413 3.401655 2.143430 1.083239 2.150476 12 H 2.661351 2.143894 1.081328 2.149113 3.392317 13 O 1.292356 2.369363 2.748698 4.136697 4.984706 14 C 1.404243 2.541895 3.787734 4.961172 5.208772 15 C 2.416453 3.804493 4.895404 6.172860 6.554081 16 O 2.713930 4.194187 4.992281 6.360164 6.990925 17 C 3.804493 5.081906 6.277793 7.496255 7.722922 18 C 4.407382 5.422162 6.752780 7.823464 7.800487 19 C 5.793635 6.796330 8.136641 9.186045 9.101008 20 C 6.554081 7.722922 8.995736 10.143342 10.193975 21 C 6.172860 7.496255 8.654449 9.902775 10.143342 22 C 4.895404 6.277793 7.368939 8.654449 8.995736 23 H 4.930431 6.389372 7.328084 8.672566 9.174880 24 H 7.038834 8.413853 9.511454 10.796979 11.109427 25 H 7.627734 8.771097 10.059329 11.187347 11.191384 26 H 6.439131 7.278668 8.659308 9.602700 9.364989 27 H 4.064048 4.832084 6.215592 7.163450 6.992645 28 H 2.159865 2.786573 4.170131 5.141752 5.096987 29 H 1.941007 3.338538 3.926177 5.311803 6.076380 6 7 8 9 10 6 C 0.000000 7 C 1.388247 0.000000 8 H 2.132072 1.081503 0.000000 9 H 1.083136 2.142645 2.446917 0.000000 10 H 2.150440 3.391647 4.273118 2.478618 0.000000 11 H 3.392303 3.865546 4.946887 4.289316 2.479576 12 H 3.862025 3.387982 4.291410 4.945149 4.288843 13 O 4.791007 3.661222 4.037173 5.755238 6.041497 14 C 4.393757 3.006135 2.697733 5.039782 6.271718 15 C 5.793635 4.407382 4.064048 6.439131 7.627734 16 O 6.454098 5.111681 4.995889 7.233967 8.073757 17 C 6.796330 5.422162 4.832084 7.278668 8.771097 18 C 6.690924 5.399027 4.583457 6.970726 8.787270 19 C 7.934992 6.690924 5.805379 8.114214 10.059974 20 C 9.101008 7.800487 6.992645 9.364989 11.191384 21 C 9.186045 7.823464 7.163450 9.602700 11.187347 22 C 8.136641 6.752780 6.215592 8.659308 10.059329 23 H 8.454706 7.068727 6.679110 9.085783 10.254768 24 H 10.196943 8.823812 8.203146 10.647511 12.164911 25 H 10.059974 8.787270 7.936126 10.263270 12.171240 26 H 8.114214 6.970726 5.994397 8.149635 10.263270 27 H 5.805379 4.583457 3.674445 5.994397 7.936126 28 H 4.049971 2.710879 2.046146 4.492208 6.101633 29 H 5.721605 4.465692 4.593562 6.606682 7.148855 11 12 13 14 15 11 H 0.000000 12 H 2.474902 0.000000 13 O 4.767189 2.386586 0.000000 14 C 5.903584 4.064394 2.327921 0.000000 15 C 7.038834 4.930431 2.713930 1.404243 0.000000 16 O 7.084601 4.743132 2.356856 2.327921 1.292356 17 C 8.413853 6.389372 4.194187 2.541895 1.481209 18 C 8.823812 7.068727 5.111681 3.006135 2.525574 19 C 10.196943 8.454706 6.454098 4.393757 3.793635 20 C 11.109427 9.174880 6.990925 5.208772 4.280505 21 C 10.796979 8.672566 6.360164 4.961172 3.764918 22 C 9.511454 7.328084 4.992281 3.787734 2.481589 23 H 9.444571 7.128780 4.743132 4.064394 2.661351 24 H 11.653436 9.444571 7.084601 5.903584 4.624413 25 H 12.164911 10.254768 8.073757 6.271718 5.363870 26 H 10.647511 9.085783 7.233967 5.039782 4.665748 27 H 8.203146 6.679110 4.995889 2.697733 2.763578 28 H 6.168328 4.676773 3.299909 1.074706 2.159865 29 H 5.966764 3.575501 1.200111 2.234714 1.941007 16 17 18 19 20 16 O 0.000000 17 C 2.369363 0.000000 18 C 3.661222 1.400892 0.000000 19 C 4.791007 2.421822 1.388247 0.000000 20 C 4.984706 2.799768 2.410406 1.392568 0.000000 21 C 4.136697 2.422574 2.782309 2.409355 1.392388 22 C 2.748698 1.400870 2.411419 2.780731 2.409250 23 H 2.386586 2.143894 3.387982 3.862025 3.392317 24 H 4.767189 3.401655 3.865546 3.392303 2.150476 25 H 6.041497 3.883174 3.391647 2.150440 1.083407 26 H 5.755238 3.400489 2.142645 1.083136 2.150779 27 H 4.037173 2.162372 1.081503 2.132072 3.382290 28 H 3.299909 2.786573 2.710879 4.049971 5.096987 29 H 1.200111 3.338538 4.465692 5.721605 6.076380 21 22 23 24 25 21 C 0.000000 22 C 1.388003 0.000000 23 H 2.149113 1.081328 0.000000 24 H 1.083239 2.143430 2.474902 0.000000 25 H 2.151208 3.391309 4.288843 2.479576 0.000000 26 H 3.392321 3.863864 4.945149 4.289316 2.478618 27 H 3.863653 3.399533 4.291410 4.946887 4.273118 28 H 5.141752 4.170131 4.676773 6.168328 6.101633 29 H 5.311803 3.926177 3.575501 5.966764 7.148855 26 27 28 29 26 H 0.000000 27 H 2.446917 0.000000 28 H 4.492208 2.046146 0.000000 29 H 6.606682 4.593562 3.309420 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728643 0.000018 -1.208227 2 6 0 0.082252 0.000004 -2.540953 3 6 0 0.891454 -0.000040 -3.684469 4 6 0 0.324470 -0.000053 -4.951387 5 6 0 -1.060284 -0.000026 -5.096987 6 6 0 -1.874836 0.000012 -3.967496 7 6 0 -1.309637 0.000031 -2.699513 8 1 0 -1.962403 0.000072 -1.837223 9 1 0 -2.952642 0.000033 -4.074818 10 1 0 -1.503427 -0.000037 -6.085620 11 1 0 0.962595 -0.000084 -5.826718 12 1 0 1.966094 -0.000061 -3.564390 13 8 0 2.020656 0.000047 -1.178428 14 6 0 0.013040 0.000005 0.000000 15 6 0 0.728643 0.000018 1.208227 16 8 0 2.020656 0.000047 1.178428 17 6 0 0.082252 0.000004 2.540953 18 6 0 -1.309637 0.000031 2.699513 19 6 0 -1.874836 0.000012 3.967496 20 6 0 -1.060284 -0.000026 5.096987 21 6 0 0.324470 -0.000053 4.951387 22 6 0 0.891454 -0.000040 3.684469 23 1 0 1.966094 -0.000061 3.564390 24 1 0 0.962595 -0.000084 5.826718 25 1 0 -1.503427 -0.000037 6.085620 26 1 0 -2.952642 0.000033 4.074818 27 1 0 -1.962403 0.000072 1.837223 28 1 0 -1.061666 -0.000041 -0.000000 29 1 0 2.247754 0.000048 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3912393 0.1994583 0.1744481 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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 -- -19.13595 -19.13595 -10.27138 -10.27137 -10.19882 Alpha occ. eigenvalues -- -10.19882 -10.19253 -10.19253 -10.18952 -10.18952 Alpha occ. eigenvalues -- -10.18723 -10.18723 -10.18674 -10.18674 -10.18561 Alpha occ. eigenvalues -- -10.18561 -10.17347 -1.08452 -1.03732 -0.87746 Alpha occ. eigenvalues -- -0.87572 -0.80501 -0.78045 -0.76579 -0.76398 Alpha occ. eigenvalues -- -0.75233 -0.66964 -0.65113 -0.62362 -0.61814 Alpha occ. eigenvalues -- -0.58629 -0.58297 -0.54414 -0.52857 -0.49905 Alpha occ. eigenvalues -- -0.49233 -0.48369 -0.46780 -0.46377 -0.44802 Alpha occ. eigenvalues -- -0.44553 -0.44014 -0.43905 -0.43495 -0.43491 Alpha occ. eigenvalues -- -0.41002 -0.38403 -0.38098 -0.36965 -0.36932 Alpha occ. eigenvalues -- -0.36924 -0.35849 -0.35258 -0.28612 -0.28230 Alpha occ. eigenvalues -- -0.27592 -0.27188 -0.27126 -0.24163 Alpha virt. eigenvalues -- -0.09374 -0.04540 -0.02631 -0.02552 -0.00179 Alpha virt. eigenvalues -- 0.00790 0.01471 0.01901 0.02176 0.02901 Alpha virt. eigenvalues -- 0.04002 0.04098 0.04109 0.04806 0.05434 Alpha virt. eigenvalues -- 0.05530 0.05933 0.06351 0.06508 0.07678 Alpha virt. eigenvalues -- 0.08491 0.08515 0.08806 0.08943 0.09151 Alpha virt. eigenvalues -- 0.10265 0.11689 0.11734 0.11850 0.12601 Alpha virt. eigenvalues -- 0.13004 0.13322 0.13567 0.13966 0.14308 Alpha virt. eigenvalues -- 0.14920 0.15015 0.15796 0.15828 0.15890 Alpha virt. eigenvalues -- 0.15990 0.16464 0.16712 0.17031 0.17802 Alpha virt. eigenvalues -- 0.17836 0.18938 0.19039 0.19418 0.19745 Alpha virt. eigenvalues -- 0.19812 0.19845 0.20378 0.20422 0.20548 Alpha virt. eigenvalues -- 0.21289 0.21619 0.21652 0.21865 0.22855 Alpha virt. eigenvalues -- 0.23027 0.23517 0.23661 0.23887 0.24801 Alpha virt. eigenvalues -- 0.24803 0.25157 0.26362 0.26482 0.26716 Alpha virt. eigenvalues -- 0.27592 0.28291 0.28634 0.28651 0.29300 Alpha virt. eigenvalues -- 0.29835 0.30336 0.30458 0.31511 0.31765 Alpha virt. eigenvalues -- 0.32246 0.32764 0.33119 0.34254 0.34575 Alpha virt. eigenvalues -- 0.35043 0.35357 0.37145 0.37902 0.38488 Alpha virt. eigenvalues -- 0.38531 0.40700 0.41247 0.41898 0.43202 Alpha virt. eigenvalues -- 0.44549 0.44938 0.46988 0.47128 0.47369 Alpha virt. eigenvalues -- 0.48527 0.49591 0.49845 0.50130 0.50313 Alpha virt. eigenvalues -- 0.50720 0.51192 0.51782 0.52326 0.52459 Alpha virt. eigenvalues -- 0.52692 0.53708 0.54244 0.54579 0.55214 Alpha virt. eigenvalues -- 0.55253 0.55769 0.55920 0.56513 0.58379 Alpha virt. eigenvalues -- 0.58606 0.58781 0.59252 0.59474 0.59739 Alpha virt. eigenvalues -- 0.59841 0.60674 0.60781 0.62685 0.62885 Alpha virt. eigenvalues -- 0.63489 0.64029 0.64219 0.64296 0.64980 Alpha virt. eigenvalues -- 0.66503 0.66664 0.67011 0.68406 0.69423 Alpha virt. eigenvalues -- 0.69947 0.70626 0.70718 0.70873 0.72388 Alpha virt. eigenvalues -- 0.73202 0.73277 0.73357 0.74033 0.75555 Alpha virt. eigenvalues -- 0.75681 0.76863 0.77481 0.78310 0.78601 Alpha virt. eigenvalues -- 0.78740 0.78972 0.79498 0.79989 0.80262 Alpha virt. eigenvalues -- 0.80825 0.81792 0.81830 0.82005 0.83031 Alpha virt. eigenvalues -- 0.83127 0.84247 0.84480 0.85128 0.86840 Alpha virt. eigenvalues -- 0.87418 0.87884 0.88024 0.88032 0.88782 Alpha virt. eigenvalues -- 0.91344 0.91743 0.92326 0.97648 0.99550 Alpha virt. eigenvalues -- 0.99648 0.99775 1.00968 1.01701 1.02555 Alpha virt. eigenvalues -- 1.02757 1.02784 1.04979 1.06750 1.07417 Alpha virt. eigenvalues -- 1.08687 1.09572 1.10724 1.11741 1.13600 Alpha virt. eigenvalues -- 1.14354 1.14663 1.16533 1.16918 1.17967 Alpha virt. eigenvalues -- 1.18028 1.18568 1.20298 1.20913 1.21259 Alpha virt. eigenvalues -- 1.22371 1.22469 1.24415 1.24541 1.26732 Alpha virt. eigenvalues -- 1.27477 1.27932 1.31010 1.31090 1.32001 Alpha virt. eigenvalues -- 1.32503 1.32940 1.33295 1.33692 1.33938 Alpha virt. eigenvalues -- 1.34965 1.35212 1.35747 1.37699 1.38062 Alpha virt. eigenvalues -- 1.38393 1.39275 1.40784 1.43804 1.45970 Alpha virt. eigenvalues -- 1.47742 1.48144 1.48988 1.50040 1.51835 Alpha virt. eigenvalues -- 1.52578 1.53183 1.56031 1.57687 1.58102 Alpha virt. eigenvalues -- 1.59218 1.59854 1.60278 1.61875 1.63144 Alpha virt. eigenvalues -- 1.64402 1.64993 1.66556 1.67250 1.68488 Alpha virt. eigenvalues -- 1.69831 1.71961 1.73554 1.75374 1.76017 Alpha virt. eigenvalues -- 1.77532 1.77568 1.80692 1.81595 1.83132 Alpha virt. eigenvalues -- 1.85920 1.89362 1.90247 1.91880 1.96809 Alpha virt. eigenvalues -- 1.97862 1.98123 1.99918 1.99957 2.05436 Alpha virt. eigenvalues -- 2.08621 2.12178 2.14990 2.17292 2.18712 Alpha virt. eigenvalues -- 2.20796 2.23365 2.24040 2.30300 2.32643 Alpha virt. eigenvalues -- 2.33880 2.33960 2.34234 2.40675 2.42018 Alpha virt. eigenvalues -- 2.43715 2.49442 2.57288 2.57500 2.61515 Alpha virt. eigenvalues -- 2.62338 2.63204 2.63324 2.63881 2.64645 Alpha virt. eigenvalues -- 2.66586 2.66601 2.69140 2.71004 2.71318 Alpha virt. eigenvalues -- 2.72623 2.73425 2.73520 2.74352 2.75366 Alpha virt. eigenvalues -- 2.76000 2.76532 2.76904 2.78845 2.81838 Alpha virt. eigenvalues -- 2.82805 2.82962 2.83005 2.83082 2.84845 Alpha virt. eigenvalues -- 2.87054 2.88132 2.89070 2.90582 2.96497 Alpha virt. eigenvalues -- 2.96829 2.96882 2.97327 2.98733 3.01376 Alpha virt. eigenvalues -- 3.01966 3.04827 3.05390 3.08228 3.08597 Alpha virt. eigenvalues -- 3.09635 3.10020 3.10726 3.11870 3.12105 Alpha virt. eigenvalues -- 3.13779 3.14949 3.18097 3.20373 3.20467 Alpha virt. eigenvalues -- 3.22131 3.23772 3.23902 3.24200 3.28064 Alpha virt. eigenvalues -- 3.28415 3.28851 3.28857 3.28936 3.30285 Alpha virt. eigenvalues -- 3.30814 3.31028 3.32768 3.34236 3.37024 Alpha virt. eigenvalues -- 3.38043 3.38217 3.40415 3.40466 3.42375 Alpha virt. eigenvalues -- 3.42947 3.44757 3.46069 3.47155 3.47476 Alpha virt. eigenvalues -- 3.47998 3.50510 3.50981 3.51755 3.52380 Alpha virt. eigenvalues -- 3.54313 3.56358 3.57745 3.58021 3.58145 Alpha virt. eigenvalues -- 3.58325 3.59098 3.59231 3.60343 3.60673 Alpha virt. eigenvalues -- 3.62516 3.62837 3.64876 3.64978 3.65953 Alpha virt. eigenvalues -- 3.66636 3.67701 3.70767 3.72408 3.72958 Alpha virt. eigenvalues -- 3.74056 3.76256 3.76451 3.76543 3.76606 Alpha virt. eigenvalues -- 3.79791 3.79797 3.81513 3.82839 3.84071 Alpha virt. eigenvalues -- 3.87078 3.87251 3.87410 3.91144 3.91645 Alpha virt. eigenvalues -- 3.92368 3.92452 3.94746 3.95021 3.95488 Alpha virt. eigenvalues -- 3.97446 3.98685 4.00412 4.05554 4.08326 Alpha virt. eigenvalues -- 4.12900 4.13887 4.15891 4.16878 4.24342 Alpha virt. eigenvalues -- 4.25520 4.44691 4.49166 4.53502 4.53566 Alpha virt. eigenvalues -- 4.60318 4.62437 4.67623 4.74921 4.82035 Alpha virt. eigenvalues -- 4.82053 4.92880 5.02305 5.06628 5.18112 Alpha virt. eigenvalues -- 5.29450 5.29530 5.39643 5.72400 5.91328 Alpha virt. eigenvalues -- 6.18996 6.79843 6.93155 6.98478 7.01034 Alpha virt. eigenvalues -- 7.06514 7.12280 7.30226 7.34391 7.38965 Alpha virt. eigenvalues -- 7.57681 23.66585 23.70307 23.92415 23.94241 Alpha virt. eigenvalues -- 23.99257 24.00136 24.03381 24.05734 24.05931 Alpha virt. eigenvalues -- 24.13329 24.14452 24.14614 24.14670 24.21503 Alpha virt. eigenvalues -- 24.23830 50.04778 50.08626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.606099 0.171420 -0.853358 0.176270 -0.114369 -0.021992 2 C 0.171420 6.203589 0.686324 -0.193088 -0.404608 0.029257 3 C -0.853358 0.686324 8.762602 -0.960447 0.505297 -0.915813 4 C 0.176270 -0.193088 -0.960447 6.215823 0.140493 0.562145 5 C -0.114369 -0.404608 0.505297 0.140493 5.384346 0.095931 6 C -0.021992 0.029257 -0.915813 0.562145 0.095931 7.579509 7 C 0.657123 -0.673046 -1.052172 -0.287964 0.261487 -1.370479 8 H -0.004921 -0.050858 0.030101 -0.010784 0.024491 -0.130237 9 H 0.002556 0.027827 -0.001455 0.018842 -0.071960 0.421821 10 H -0.000507 -0.000227 0.013749 -0.068785 0.442277 -0.058387 11 H 0.007577 0.015604 -0.048669 0.432911 -0.078938 0.020292 12 H -0.035573 -0.046563 0.451935 -0.065418 0.027952 -0.009046 13 O 0.321462 -0.072553 0.006944 0.068169 -0.003111 -0.040520 14 C 0.553030 -0.178077 -0.494520 0.128689 -0.081476 -0.099316 15 C -0.281288 -0.058502 -0.261225 0.064003 -0.037401 0.197290 16 O -0.135684 -0.055574 -0.021117 0.005148 -0.000321 0.007081 17 C -0.058502 -0.395989 -0.159484 0.027466 -0.010923 0.049673 18 C -0.161889 0.184963 0.069094 -0.002748 0.002274 0.003021 19 C 0.197290 0.049673 0.015478 -0.000311 0.001502 0.012398 20 C -0.037401 -0.010923 -0.001844 0.000242 -0.000137 0.001502 21 C 0.064003 0.027466 0.003071 -0.001067 0.000242 -0.000311 22 C -0.261225 -0.159484 -0.048359 0.003071 -0.001844 0.015478 23 H -0.002583 0.000519 0.000050 -0.000007 0.000002 -0.000032 24 H 0.000037 -0.000004 0.000001 0.000000 -0.000000 -0.000000 25 H 0.000030 0.000013 0.000000 -0.000000 0.000000 -0.000000 26 H 0.000251 0.000063 0.000001 -0.000001 0.000001 -0.000008 27 H -0.015548 -0.004084 -0.001345 -0.000059 -0.000088 0.000632 28 H -0.045468 0.013548 0.011110 0.001537 -0.000849 0.010209 29 H 0.007087 0.005238 -0.002140 -0.002204 -0.000101 -0.000094 7 8 9 10 11 12 1 C 0.657123 -0.004921 0.002556 -0.000507 0.007577 -0.035573 2 C -0.673046 -0.050858 0.027827 -0.000227 0.015604 -0.046563 3 C -1.052172 0.030101 -0.001455 0.013749 -0.048669 0.451935 4 C -0.287964 -0.010784 0.018842 -0.068785 0.432911 -0.065418 5 C 0.261487 0.024491 -0.071960 0.442277 -0.078938 0.027952 6 C -1.370479 -0.130237 0.421821 -0.058387 0.020292 -0.009046 7 C 8.771759 0.487541 -0.056891 0.013207 -0.006612 0.017804 8 H 0.487541 0.572153 -0.005319 -0.000384 0.000103 -0.000417 9 H -0.056891 -0.005319 0.563103 -0.005131 -0.000357 0.000085 10 H 0.013207 -0.000384 -0.005131 0.561979 -0.005262 -0.000321 11 H -0.006612 0.000103 -0.000357 -0.005262 0.562552 -0.005175 12 H 0.017804 -0.000417 0.000085 -0.000321 -0.005175 0.529294 13 O -0.122054 -0.000150 0.000026 0.000007 0.000028 0.008592 14 C 0.179025 -0.001678 0.002319 0.000131 0.000279 0.000775 15 C -0.161889 -0.015548 0.000251 0.000030 0.000037 -0.002583 16 O 0.039485 -0.000033 0.000001 -0.000000 0.000002 0.000458 17 C 0.184963 -0.004084 0.000063 0.000013 -0.000004 0.000519 18 C -0.137295 0.000876 -0.000076 -0.000006 -0.000005 -0.000224 19 C 0.003021 0.000632 -0.000008 -0.000000 -0.000000 -0.000032 20 C 0.002274 -0.000088 0.000001 0.000000 -0.000000 0.000002 21 C -0.002748 -0.000059 -0.000001 -0.000000 0.000000 -0.000007 22 C 0.069094 -0.001345 0.000001 0.000000 0.000001 0.000050 23 H -0.000224 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 H -0.000076 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000876 -0.000158 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.020483 0.003186 -0.000025 -0.000001 -0.000000 0.000048 29 H 0.003492 0.000133 -0.000001 0.000000 -0.000001 -0.000387 13 14 15 16 17 18 1 C 0.321462 0.553030 -0.281288 -0.135684 -0.058502 -0.161889 2 C -0.072553 -0.178077 -0.058502 -0.055574 -0.395989 0.184963 3 C 0.006944 -0.494520 -0.261225 -0.021117 -0.159484 0.069094 4 C 0.068169 0.128689 0.064003 0.005148 0.027466 -0.002748 5 C -0.003111 -0.081476 -0.037401 -0.000321 -0.010923 0.002274 6 C -0.040520 -0.099316 0.197290 0.007081 0.049673 0.003021 7 C -0.122054 0.179025 -0.161889 0.039485 0.184963 -0.137295 8 H -0.000150 -0.001678 -0.015548 -0.000033 -0.004084 0.000876 9 H 0.000026 0.002319 0.000251 0.000001 0.000063 -0.000076 10 H 0.000007 0.000131 0.000030 -0.000000 0.000013 -0.000006 11 H 0.000028 0.000279 0.000037 0.000002 -0.000004 -0.000005 12 H 0.008592 0.000775 -0.002583 0.000458 0.000519 -0.000224 13 O 8.540533 0.032250 -0.135684 0.007404 -0.055574 0.039485 14 C 0.032250 5.837545 0.553030 0.032250 -0.178077 0.179025 15 C -0.135684 0.553030 5.606099 0.321462 0.171420 0.657123 16 O 0.007404 0.032250 0.321462 8.540533 -0.072553 -0.122054 17 C -0.055574 -0.178077 0.171420 -0.072553 6.203589 -0.673046 18 C 0.039485 0.179025 0.657123 -0.122054 -0.673046 8.771759 19 C 0.007081 -0.099316 -0.021992 -0.040520 0.029257 -1.370479 20 C -0.000321 -0.081476 -0.114369 -0.003111 -0.404608 0.261487 21 C 0.005148 0.128689 0.176270 0.068169 -0.193088 -0.287964 22 C -0.021117 -0.494520 -0.853358 0.006944 0.686324 -1.052172 23 H 0.000458 0.000775 -0.035573 0.008592 -0.046563 0.017804 24 H 0.000002 0.000279 0.007577 0.000028 0.015604 -0.006612 25 H -0.000000 0.000131 -0.000507 0.000007 -0.000227 0.013207 26 H 0.000001 0.002319 0.002556 0.000026 0.027827 -0.056891 27 H -0.000033 -0.001678 -0.004921 -0.000150 -0.050858 0.487541 28 H 0.010750 0.355683 -0.045468 0.010750 0.013548 -0.020483 29 H 0.102400 -0.014164 0.007087 0.102400 0.005238 0.003492 19 20 21 22 23 24 1 C 0.197290 -0.037401 0.064003 -0.261225 -0.002583 0.000037 2 C 0.049673 -0.010923 0.027466 -0.159484 0.000519 -0.000004 3 C 0.015478 -0.001844 0.003071 -0.048359 0.000050 0.000001 4 C -0.000311 0.000242 -0.001067 0.003071 -0.000007 0.000000 5 C 0.001502 -0.000137 0.000242 -0.001844 0.000002 -0.000000 6 C 0.012398 0.001502 -0.000311 0.015478 -0.000032 -0.000000 7 C 0.003021 0.002274 -0.002748 0.069094 -0.000224 -0.000005 8 H 0.000632 -0.000088 -0.000059 -0.001345 -0.000000 -0.000000 9 H -0.000008 0.000001 -0.000001 0.000001 0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000000 12 H -0.000032 0.000002 -0.000007 0.000050 -0.000000 -0.000000 13 O 0.007081 -0.000321 0.005148 -0.021117 0.000458 0.000002 14 C -0.099316 -0.081476 0.128689 -0.494520 0.000775 0.000279 15 C -0.021992 -0.114369 0.176270 -0.853358 -0.035573 0.007577 16 O -0.040520 -0.003111 0.068169 0.006944 0.008592 0.000028 17 C 0.029257 -0.404608 -0.193088 0.686324 -0.046563 0.015604 18 C -1.370479 0.261487 -0.287964 -1.052172 0.017804 -0.006612 19 C 7.579509 0.095931 0.562145 -0.915813 -0.009046 0.020292 20 C 0.095931 5.384346 0.140493 0.505297 0.027952 -0.078938 21 C 0.562145 0.140493 6.215823 -0.960447 -0.065418 0.432911 22 C -0.915813 0.505297 -0.960447 8.762602 0.451935 -0.048669 23 H -0.009046 0.027952 -0.065418 0.451935 0.529294 -0.005175 24 H 0.020292 -0.078938 0.432911 -0.048669 -0.005175 0.562552 25 H -0.058387 0.442277 -0.068785 0.013749 -0.000321 -0.005262 26 H 0.421821 -0.071960 0.018842 -0.001455 0.000085 -0.000357 27 H -0.130237 0.024491 -0.010784 0.030101 -0.000417 0.000103 28 H 0.010209 -0.000849 0.001537 0.011110 0.000048 -0.000000 29 H -0.000094 -0.000101 -0.002204 -0.002140 -0.000387 -0.000001 25 26 27 28 29 1 C 0.000030 0.000251 -0.015548 -0.045468 0.007087 2 C 0.000013 0.000063 -0.004084 0.013548 0.005238 3 C 0.000000 0.000001 -0.001345 0.011110 -0.002140 4 C -0.000000 -0.000001 -0.000059 0.001537 -0.002204 5 C 0.000000 0.000001 -0.000088 -0.000849 -0.000101 6 C -0.000000 -0.000008 0.000632 0.010209 -0.000094 7 C -0.000006 -0.000076 0.000876 -0.020483 0.003492 8 H 0.000000 -0.000000 -0.000158 0.003186 0.000133 9 H 0.000000 -0.000000 -0.000000 -0.000025 -0.000001 10 H -0.000000 0.000000 0.000000 -0.000001 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 0.000048 -0.000387 13 O -0.000000 0.000001 -0.000033 0.010750 0.102400 14 C 0.000131 0.002319 -0.001678 0.355683 -0.014164 15 C -0.000507 0.002556 -0.004921 -0.045468 0.007087 16 O 0.000007 0.000026 -0.000150 0.010750 0.102400 17 C -0.000227 0.027827 -0.050858 0.013548 0.005238 18 C 0.013207 -0.056891 0.487541 -0.020483 0.003492 19 C -0.058387 0.421821 -0.130237 0.010209 -0.000094 20 C 0.442277 -0.071960 0.024491 -0.000849 -0.000101 21 C -0.068785 0.018842 -0.010784 0.001537 -0.002204 22 C 0.013749 -0.001455 0.030101 0.011110 -0.002140 23 H -0.000321 0.000085 -0.000417 0.000048 -0.000387 24 H -0.005262 -0.000357 0.000103 -0.000000 -0.000001 25 H 0.561979 -0.005131 -0.000384 -0.000001 0.000000 26 H -0.005131 0.563103 -0.005319 -0.000025 -0.000001 27 H -0.000384 -0.005319 0.572153 0.003186 0.000133 28 H -0.000001 -0.000025 0.003186 0.584652 -0.002499 29 H 0.000000 -0.000001 0.000133 -0.002499 0.187048 Mulliken charges: 1 1 C 0.266072 2 C 0.888075 3 C 0.266191 4 C -0.251928 5 C -0.080169 6 C -0.360002 7 C -0.799211 8 H 0.106845 9 H 0.104326 10 H 0.107618 11 H 0.105635 12 H 0.128230 13 O -0.699624 14 C -0.261926 15 C 0.266072 16 O -0.699624 17 C 0.888075 18 C -0.799211 19 C -0.360002 20 C -0.080169 21 C -0.251928 22 C 0.266191 23 H 0.128230 24 H 0.105635 25 H 0.107618 26 H 0.104326 27 H 0.106845 28 H 0.095040 29 H 0.602770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266072 2 C 0.888075 3 C 0.394421 4 C -0.146293 5 C 0.027449 6 C -0.255676 7 C -0.692365 13 O -0.699624 14 C -0.166886 15 C 0.266072 16 O -0.096854 17 C 0.888075 18 C -0.692365 19 C -0.255676 20 C 0.027449 21 C -0.146293 22 C 0.394421 Electronic spatial extent (au): = 5824.3049 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4875 Y= -0.0001 Z= 0.0000 Tot= 4.4875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.6160 YY= -105.9660 ZZ= -72.0585 XY= -0.0006 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4025 YY= -14.7525 ZZ= 19.1550 XY= -0.0006 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.4520 YYY= 0.0006 ZZZ= -0.0000 XYY= 9.2015 XXY= -0.0002 XXZ= -0.0000 XZZ= -17.0534 YZZ= -0.0032 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.1926 YYYY= -122.9672 ZZZZ= -5771.5452 XXXY= -0.0031 XXXZ= 0.0000 YYYX= 0.0008 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -211.7456 XXZZ= -1190.6681 YYZZ= -1317.7287 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0054 N-N= 1.048376471510D+03 E-N=-3.795642859814D+03 KE= 7.265087494383D+02 Symmetry A' KE= 3.803284792877D+02 Symmetry A" KE= 3.461802701505D+02 B after Tr= -0.004704 0.052768 -0.000159 Rot= 0.999958 -0.003975 -0.000379 -0.008226 Ang= -1.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 O,1,B12,2,A11,3,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 O,15,B15,14,A14,1,D13,0 C,15,B16,14,A15,1,D14,0 C,17,B17,15,A16,14,D15,0 C,18,B18,17,A17,15,D16,0 C,19,B19,18,A18,17,D17,0 C,20,B20,19,A19,18,D18,0 C,17,B21,15,A20,14,D19,0 H,22,B22,17,A21,15,D20,0 H,21,B23,22,A22,17,D21,0 H,20,B24,21,A23,22,D22,0 H,19,B25,20,A24,21,D23,0 H,18,B26,17,A25,15,D24,0 H,14,B27,1,A26,2,D25,0 H,16,B28,15,A27,14,D26,0 Variables: B1=1.48120902 B2=1.4008703 B3=1.38800263 B4=1.39238798 B5=1.3925681 B6=1.40089162 B7=1.08150328 B8=1.08313596 B9=1.08340682 B10=1.08323888 B11=1.08132774 B12=1.29235612 B13=1.40424341 B14=1.40424341 B15=1.29235612 B16=1.48120902 B17=1.40089162 B18=1.38824683 B19=1.3925681 B20=1.39238798 B21=1.4008703 B22=1.08132774 B23=1.08323888 B24=1.08340682 B25=1.08313596 B26=1.08150328 B27=1.0747057 B28=1.20011099 A1=118.84110391 A2=120.60519261 A3=120.11224275 A4=119.79559402 A5=118.78589295 A6=120.62725326 A7=119.71121252 A8=120.1460818 A9=120.09008827 A10=120.48567232 A11=117.19523853 A12=123.48874305 A13=118.72553764 A14=119.31601842 A15=123.48874305 A16=122.37300314 A17=120.52374321 A18=120.17733445 A19=119.79559402 A20=118.84110391 A21=118.90913507 A22=119.79766898 A23=120.1460818 A24=120.11145303 A25=120.62725326 A26=120.63723117 A27=102.22912125 D1=-179.9998941 D2=-0.00016231 D3=-0.0000917 D4=0.00011509 D5=-179.99955297 D6=179.99993826 D7=180. D8=179.99994115 D9=180. D10=0.00284538 D11=-179.99725464 D12=179.99986616 D13=0.00023587 D14=-179.99986616 D15=-0.00273583 D16=179.99980384 D17=0.00044158 D18=-0.00039257 D19=179.99725464 D20=0. D21=-179.99980494 D22=180. D23=180. D24=-0.00045655 D25=0.0015086 D26=-0.00029716 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\26-Ma r-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=( PCM,Solvent=chloroform) Geom=Connectivity freq\\C15H12O2 C1 enol-enol TS (chloroform) Cs\\0,1\C,0.0034724357,-0.061615435,0.0011586984\C,0.0 012577568,-0.0221335055,1.4818397707\C,1.2263679153,0.0450831828,2.157 8757359\C,1.2669879791,0.0837742621,3.5447442595\C,0.0844377391,0.0559 633726,4.2792820519\C,-1.1393895437,-0.0107970058,3.6181952547\C,-1.18 20775684,-0.0495821529,2.2311470534\H,-2.1441967606,-0.101316165,1.739 9245001\H,-2.0624222779,-0.0326921037,4.1845120189\H,0.1155046589,0.08 61393717,5.3618228553\H,2.2216027789,0.1356808345,4.0540798669\H,2.141 0064492,0.0663724854,1.5814620034\O,1.1529250418,-0.0313239426,-0.5887 781353\C,-1.165560255,-0.1291722357,-0.7738885265\C,-1.0469561735,-0.1 618004491,-2.1727337737\O,0.1284031268,-0.1290380962,-2.7090559521\C,- 2.2078391297,-0.2328269317,-3.0899503057\C,-3.529026564,-0.2734232747, -2.6259319611\C,-4.5887186916,-0.3397780392,-3.5202914569\C,-4.3468679 481,-0.3666740336,-4.8914335878\C,-3.0377335841,-0.3267901368,-5.36400 18643\C,-1.9768989526,-0.2604295703,-4.4713779509\H,-0.957863787,-0.22 91834007,-4.8317398262\H,-2.8441287728,-0.3474651714,-6.4295984997\H,- 5.1753151867,-0.4184745128,-5.5876822636\H,-5.6050567168,-0.3705721634 ,-3.1470726985\H,-3.7414726125,-0.2536569356,-1.5656842008\H,-2.132459 1381,-0.1553739438,-0.3054737909\H,0.8449810558,-0.0746358868,-1.74789 89088\\Version=ES64L-G16RevC.01\State=1-A'\HF=-729.498828\RMSD=6.529e- 09\RMSF=1.374e-06\Dipole=-1.5884163,-0.0430718,0.7695105\Quadrupole=0. 0240428,-10.9201662,10.8961234,0.623823,6.8410419,0.8581463\PG=CS [SG( C1H2),X(C14H10O2)]\\@ The archive entry for this job was punched. NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 2 hours 33 minutes 57.5 seconds. Elapsed time: 0 days 2 hours 34 minutes 28.9 seconds. File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 26 22:38:55 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" ---------------------------------------- C15H12O2 C1 enol-enol TS (chloroform) Cs ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0034724357,-0.061615435,0.0011586984 C,0,0.0012577568,-0.0221335055,1.4818397707 C,0,1.2263679153,0.0450831828,2.1578757359 C,0,1.2669879791,0.0837742621,3.5447442595 C,0,0.0844377391,0.0559633726,4.2792820519 C,0,-1.1393895437,-0.0107970058,3.6181952547 C,0,-1.1820775684,-0.0495821529,2.2311470534 H,0,-2.1441967606,-0.101316165,1.7399245001 H,0,-2.0624222779,-0.0326921037,4.1845120189 H,0,0.1155046589,0.0861393717,5.3618228553 H,0,2.2216027789,0.1356808345,4.0540798669 H,0,2.1410064492,0.0663724854,1.5814620034 O,0,1.1529250418,-0.0313239426,-0.5887781353 C,0,-1.165560255,-0.1291722357,-0.7738885265 C,0,-1.0469561735,-0.1618004491,-2.1727337737 O,0,0.1284031268,-0.1290380962,-2.7090559521 C,0,-2.2078391297,-0.2328269317,-3.0899503057 C,0,-3.529026564,-0.2734232747,-2.6259319611 C,0,-4.5887186916,-0.3397780392,-3.5202914569 C,0,-4.3468679481,-0.3666740336,-4.8914335878 C,0,-3.0377335841,-0.3267901368,-5.3640018643 C,0,-1.9768989526,-0.2604295703,-4.4713779509 H,0,-0.957863787,-0.2291834007,-4.8317398262 H,0,-2.8441287728,-0.3474651714,-6.4295984997 H,0,-5.1753151867,-0.4184745128,-5.5876822636 H,0,-5.6050567168,-0.3705721634,-3.1470726985 H,0,-3.7414726125,-0.2536569356,-1.5656842008 H,0,-2.1324591381,-0.1553739438,-0.3054737909 H,0,0.8449810558,-0.0746358868,-1.7478989088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.2924 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4042 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.388 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0813 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3924 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0832 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3926 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3882 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0831 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0815 calculate D2E/DX2 analytically ! ! R15 R(13,29) 1.2001 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4042 calculate D2E/DX2 analytically ! ! R17 R(14,28) 1.0747 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.2924 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4812 calculate D2E/DX2 analytically ! ! R20 R(16,29) 1.2001 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4009 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.4009 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3882 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0815 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3926 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0831 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3924 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0834 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.388 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0832 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 117.1952 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.4887 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 119.316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8411 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 122.373 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.7859 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6052 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 118.9091 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.4857 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1122 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.7977 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0901 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7956 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.1461 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.0583 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.1773 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 120.1115 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 119.7112 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 120.5237 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 120.6273 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 118.849 calculate D2E/DX2 analytically ! ! A22 A(1,13,29) 102.2291 calculate D2E/DX2 analytically ! ! A23 A(1,14,15) 118.7255 calculate D2E/DX2 analytically ! ! A24 A(1,14,28) 120.6372 calculate D2E/DX2 analytically ! ! A25 A(15,14,28) 120.6372 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 119.316 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 123.4887 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 117.1952 calculate D2E/DX2 analytically ! ! A29 A(15,16,29) 102.2291 calculate D2E/DX2 analytically ! ! A30 A(15,17,18) 122.373 calculate D2E/DX2 analytically ! ! A31 A(15,17,22) 118.8411 calculate D2E/DX2 analytically ! ! A32 A(18,17,22) 118.7859 calculate D2E/DX2 analytically ! ! A33 A(17,18,19) 120.5237 calculate D2E/DX2 analytically ! ! A34 A(17,18,27) 120.6273 calculate D2E/DX2 analytically ! ! A35 A(19,18,27) 118.849 calculate D2E/DX2 analytically ! ! A36 A(18,19,20) 120.1773 calculate D2E/DX2 analytically ! ! A37 A(18,19,26) 119.7112 calculate D2E/DX2 analytically ! ! A38 A(20,19,26) 120.1115 calculate D2E/DX2 analytically ! ! A39 A(19,20,21) 119.7956 calculate D2E/DX2 analytically ! ! A40 A(19,20,25) 120.0583 calculate D2E/DX2 analytically ! ! A41 A(21,20,25) 120.1461 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 120.1122 calculate D2E/DX2 analytically ! ! A43 A(20,21,24) 120.0901 calculate D2E/DX2 analytically ! ! A44 A(22,21,24) 119.7977 calculate D2E/DX2 analytically ! ! A45 A(17,22,21) 120.6052 calculate D2E/DX2 analytically ! ! A46 A(17,22,23) 118.9091 calculate D2E/DX2 analytically ! ! A47 A(21,22,23) 120.4857 calculate D2E/DX2 analytically ! ! A48 A(13,29,16) 158.1842 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 0.0028 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -179.9972 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -179.9973 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 0.0027 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,29) -179.9998 calculate D2E/DX2 analytically ! ! D6 D(14,1,13,29) 0.0003 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,28) 0.0015 calculate D2E/DX2 analytically ! ! D9 D(13,1,14,15) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(13,1,14,28) -179.9986 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,6) -179.9998 calculate D2E/DX2 analytically ! ! D16 D(1,2,7,8) 0.0005 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,6) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,8) -179.9996 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,11) 179.9998 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,11) -0.0001 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) -180.0 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,10) 0.0001 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) -180.0 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,7) -179.9997 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,9) -0.0001 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.0004 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 179.9993 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.9999 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.0003 calculate D2E/DX2 analytically ! ! D35 D(1,13,29,16) -0.0009 calculate D2E/DX2 analytically ! ! D36 D(1,14,15,16) 0.0002 calculate D2E/DX2 analytically ! ! D37 D(1,14,15,17) -179.9999 calculate D2E/DX2 analytically ! ! D38 D(28,14,15,16) 179.9986 calculate D2E/DX2 analytically ! ! D39 D(28,14,15,17) -0.0015 calculate D2E/DX2 analytically ! ! D40 D(14,15,16,29) -0.0003 calculate D2E/DX2 analytically ! ! D41 D(17,15,16,29) 179.9998 calculate D2E/DX2 analytically ! ! D42 D(14,15,17,18) -0.0027 calculate D2E/DX2 analytically ! ! D43 D(14,15,17,22) 179.9973 calculate D2E/DX2 analytically ! ! D44 D(16,15,17,18) 179.9972 calculate D2E/DX2 analytically ! ! D45 D(16,15,17,22) -0.0028 calculate D2E/DX2 analytically ! ! D46 D(15,16,29,13) 0.0009 calculate D2E/DX2 analytically ! ! D47 D(15,17,18,19) 179.9998 calculate D2E/DX2 analytically ! ! D48 D(15,17,18,27) -0.0005 calculate D2E/DX2 analytically ! ! D49 D(22,17,18,19) -0.0002 calculate D2E/DX2 analytically ! ! D50 D(22,17,18,27) 179.9996 calculate D2E/DX2 analytically ! ! D51 D(15,17,22,21) 179.9999 calculate D2E/DX2 analytically ! ! D52 D(15,17,22,23) 0.0 calculate D2E/DX2 analytically ! ! D53 D(18,17,22,21) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(18,17,22,23) -180.0 calculate D2E/DX2 analytically ! ! D55 D(17,18,19,20) 0.0004 calculate D2E/DX2 analytically ! ! D56 D(17,18,19,26) -179.9999 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,20) -179.9993 calculate D2E/DX2 analytically ! ! D58 D(27,18,19,26) 0.0003 calculate D2E/DX2 analytically ! ! D59 D(18,19,20,21) -0.0004 calculate D2E/DX2 analytically ! ! D60 D(18,19,20,25) 179.9997 calculate D2E/DX2 analytically ! ! D61 D(26,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D62 D(26,19,20,25) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(19,20,21,22) 0.0001 calculate D2E/DX2 analytically ! ! D64 D(19,20,21,24) -179.9999 calculate D2E/DX2 analytically ! ! D65 D(25,20,21,22) 180.0 calculate D2E/DX2 analytically ! ! D66 D(25,20,21,24) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(20,21,22,17) 0.0002 calculate D2E/DX2 analytically ! ! D68 D(20,21,22,23) -180.0 calculate D2E/DX2 analytically ! ! D69 D(24,21,22,17) -179.9998 calculate D2E/DX2 analytically ! ! D70 D(24,21,22,23) 0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003472 -0.061615 0.001159 2 6 0 0.001258 -0.022134 1.481840 3 6 0 1.226368 0.045083 2.157876 4 6 0 1.266988 0.083774 3.544744 5 6 0 0.084438 0.055963 4.279282 6 6 0 -1.139390 -0.010797 3.618195 7 6 0 -1.182078 -0.049582 2.231147 8 1 0 -2.144197 -0.101316 1.739925 9 1 0 -2.062422 -0.032692 4.184512 10 1 0 0.115505 0.086139 5.361823 11 1 0 2.221603 0.135681 4.054080 12 1 0 2.141006 0.066372 1.581462 13 8 0 1.152925 -0.031324 -0.588778 14 6 0 -1.165560 -0.129172 -0.773889 15 6 0 -1.046956 -0.161800 -2.172734 16 8 0 0.128403 -0.129038 -2.709056 17 6 0 -2.207839 -0.232827 -3.089950 18 6 0 -3.529027 -0.273423 -2.625932 19 6 0 -4.588719 -0.339778 -3.520291 20 6 0 -4.346868 -0.366674 -4.891434 21 6 0 -3.037734 -0.326790 -5.364002 22 6 0 -1.976899 -0.260430 -4.471378 23 1 0 -0.957864 -0.229183 -4.831740 24 1 0 -2.844129 -0.347465 -6.429598 25 1 0 -5.175315 -0.418475 -5.587682 26 1 0 -5.605057 -0.370572 -3.147073 27 1 0 -3.741473 -0.253657 -1.565684 28 1 0 -2.132459 -0.155374 -0.305474 29 1 0 0.844981 -0.074636 -1.747899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481209 0.000000 3 C 2.481589 1.400870 0.000000 4 C 3.764918 2.422574 1.388003 0.000000 5 C 4.280505 2.799768 2.409250 1.392388 0.000000 6 C 3.793635 2.421822 2.780731 2.409355 1.392568 7 C 2.525574 1.400892 2.411419 2.782309 2.410406 8 H 2.763578 2.162372 3.399533 3.863653 3.382290 9 H 4.665748 3.400489 3.863864 3.392321 2.150779 10 H 5.363870 3.883174 3.391309 2.151208 1.083407 11 H 4.624413 3.401655 2.143430 1.083239 2.150476 12 H 2.661351 2.143894 1.081328 2.149113 3.392317 13 O 1.292356 2.369363 2.748698 4.136697 4.984706 14 C 1.404243 2.541895 3.787734 4.961172 5.208772 15 C 2.416453 3.804493 4.895404 6.172860 6.554081 16 O 2.713930 4.194187 4.992281 6.360164 6.990925 17 C 3.804493 5.081906 6.277793 7.496255 7.722922 18 C 4.407382 5.422162 6.752780 7.823464 7.800487 19 C 5.793635 6.796330 8.136641 9.186045 9.101008 20 C 6.554081 7.722922 8.995736 10.143342 10.193975 21 C 6.172860 7.496255 8.654449 9.902775 10.143342 22 C 4.895404 6.277793 7.368939 8.654449 8.995736 23 H 4.930431 6.389372 7.328084 8.672566 9.174880 24 H 7.038834 8.413853 9.511454 10.796979 11.109427 25 H 7.627734 8.771097 10.059329 11.187347 11.191384 26 H 6.439131 7.278668 8.659308 9.602700 9.364989 27 H 4.064048 4.832084 6.215592 7.163450 6.992645 28 H 2.159865 2.786573 4.170131 5.141752 5.096987 29 H 1.941007 3.338538 3.926177 5.311803 6.076380 6 7 8 9 10 6 C 0.000000 7 C 1.388247 0.000000 8 H 2.132072 1.081503 0.000000 9 H 1.083136 2.142645 2.446917 0.000000 10 H 2.150440 3.391647 4.273118 2.478618 0.000000 11 H 3.392303 3.865546 4.946887 4.289316 2.479576 12 H 3.862025 3.387982 4.291410 4.945149 4.288843 13 O 4.791007 3.661222 4.037173 5.755238 6.041497 14 C 4.393757 3.006135 2.697733 5.039782 6.271718 15 C 5.793635 4.407382 4.064048 6.439131 7.627734 16 O 6.454098 5.111681 4.995889 7.233967 8.073757 17 C 6.796330 5.422162 4.832084 7.278668 8.771097 18 C 6.690924 5.399027 4.583457 6.970726 8.787270 19 C 7.934992 6.690924 5.805379 8.114214 10.059974 20 C 9.101008 7.800487 6.992645 9.364989 11.191384 21 C 9.186045 7.823464 7.163450 9.602700 11.187347 22 C 8.136641 6.752780 6.215592 8.659308 10.059329 23 H 8.454706 7.068727 6.679110 9.085783 10.254768 24 H 10.196943 8.823812 8.203146 10.647511 12.164911 25 H 10.059974 8.787270 7.936126 10.263270 12.171240 26 H 8.114214 6.970726 5.994397 8.149635 10.263270 27 H 5.805379 4.583457 3.674445 5.994397 7.936126 28 H 4.049971 2.710879 2.046146 4.492208 6.101633 29 H 5.721605 4.465692 4.593562 6.606682 7.148855 11 12 13 14 15 11 H 0.000000 12 H 2.474902 0.000000 13 O 4.767189 2.386586 0.000000 14 C 5.903584 4.064394 2.327921 0.000000 15 C 7.038834 4.930431 2.713930 1.404243 0.000000 16 O 7.084601 4.743132 2.356856 2.327921 1.292356 17 C 8.413853 6.389372 4.194187 2.541895 1.481209 18 C 8.823812 7.068727 5.111681 3.006135 2.525574 19 C 10.196943 8.454706 6.454098 4.393757 3.793635 20 C 11.109427 9.174880 6.990925 5.208772 4.280505 21 C 10.796979 8.672566 6.360164 4.961172 3.764918 22 C 9.511454 7.328084 4.992281 3.787734 2.481589 23 H 9.444571 7.128780 4.743132 4.064394 2.661351 24 H 11.653436 9.444571 7.084601 5.903584 4.624413 25 H 12.164911 10.254768 8.073757 6.271718 5.363870 26 H 10.647511 9.085783 7.233967 5.039782 4.665748 27 H 8.203146 6.679110 4.995889 2.697733 2.763578 28 H 6.168328 4.676773 3.299909 1.074706 2.159865 29 H 5.966764 3.575501 1.200111 2.234714 1.941007 16 17 18 19 20 16 O 0.000000 17 C 2.369363 0.000000 18 C 3.661222 1.400892 0.000000 19 C 4.791007 2.421822 1.388247 0.000000 20 C 4.984706 2.799768 2.410406 1.392568 0.000000 21 C 4.136697 2.422574 2.782309 2.409355 1.392388 22 C 2.748698 1.400870 2.411419 2.780731 2.409250 23 H 2.386586 2.143894 3.387982 3.862025 3.392317 24 H 4.767189 3.401655 3.865546 3.392303 2.150476 25 H 6.041497 3.883174 3.391647 2.150440 1.083407 26 H 5.755238 3.400489 2.142645 1.083136 2.150779 27 H 4.037173 2.162372 1.081503 2.132072 3.382290 28 H 3.299909 2.786573 2.710879 4.049971 5.096987 29 H 1.200111 3.338538 4.465692 5.721605 6.076380 21 22 23 24 25 21 C 0.000000 22 C 1.388003 0.000000 23 H 2.149113 1.081328 0.000000 24 H 1.083239 2.143430 2.474902 0.000000 25 H 2.151208 3.391309 4.288843 2.479576 0.000000 26 H 3.392321 3.863864 4.945149 4.289316 2.478618 27 H 3.863653 3.399533 4.291410 4.946887 4.273118 28 H 5.141752 4.170131 4.676773 6.168328 6.101633 29 H 5.311803 3.926177 3.575501 5.966764 7.148855 26 27 28 29 26 H 0.000000 27 H 2.446917 0.000000 28 H 4.492208 2.046146 0.000000 29 H 6.606682 4.593562 3.309420 0.000000 Stoichiometry C15H12O2 Framework group CS[SG(CH2),X(C14H10O2)] Deg. of freedom 42 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 0.728643 0.000018 -1.208227 2 6 0 0.082252 0.000004 -2.540953 3 6 0 0.891454 -0.000040 -3.684469 4 6 0 0.324470 -0.000053 -4.951387 5 6 0 -1.060284 -0.000026 -5.096987 6 6 0 -1.874836 0.000012 -3.967496 7 6 0 -1.309637 0.000031 -2.699513 8 1 0 -1.962403 0.000072 -1.837223 9 1 0 -2.952642 0.000033 -4.074818 10 1 0 -1.503427 -0.000037 -6.085620 11 1 0 0.962595 -0.000084 -5.826718 12 1 0 1.966094 -0.000061 -3.564390 13 8 0 2.020656 0.000047 -1.178428 14 6 0 0.013040 0.000005 0.000000 15 6 0 0.728643 0.000018 1.208227 16 8 0 2.020656 0.000047 1.178428 17 6 0 0.082252 0.000004 2.540953 18 6 0 -1.309637 0.000031 2.699513 19 6 0 -1.874836 0.000012 3.967496 20 6 0 -1.060284 -0.000026 5.096987 21 6 0 0.324470 -0.000053 4.951387 22 6 0 0.891454 -0.000040 3.684469 23 1 0 1.966094 -0.000061 3.564390 24 1 0 0.962595 -0.000084 5.826718 25 1 0 -1.503427 -0.000037 6.085620 26 1 0 -2.952642 0.000033 4.074818 27 1 0 -1.962403 0.000072 1.837223 28 1 0 -1.061666 -0.000041 -0.000000 29 1 0 2.247754 0.000048 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3912393 0.1994583 0.1744481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 293 symmetry adapted cartesian basis functions of A' symmetry. There are 272 symmetry adapted cartesian basis functions of A" symmetry. There are 275 symmetry adapted basis functions of A' symmetry. There are 256 symmetry adapted basis functions of A" symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1048.3764715102 Hartrees. NAtoms= 29 NActive= 29 NUniq= 16 SFac= 3.29D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 531 RedAO= T EigKep= 1.23D-06 NBF= 275 256 NBsUse= 527 1.00D-06 EigRej= 8.84D-07 NBFU= 273 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123842/Gau-1475640.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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. Inv3: Mode=1 IEnd= 16258752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1658 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1131 108. Error on total polarization charges = 0.01714 SCF Done: E(RB3LYP) = -729.498827989 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 527 NBasis= 531 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 527 NOA= 59 NOB= 59 NVA= 468 NVB= 468 **** Warning!!: The largest alpha MO coefficient is 0.16534820D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 5.41D-14 1.96D-09 XBig12= 5.10D+02 1.74D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.41D-14 1.96D-09 XBig12= 8.49D+01 2.04D+00. 51 vectors produced by pass 2 Test12= 5.41D-14 1.96D-09 XBig12= 6.07D+00 3.22D-01. 51 vectors produced by pass 3 Test12= 5.41D-14 1.96D-09 XBig12= 1.75D-01 4.87D-02. 51 vectors produced by pass 4 Test12= 5.41D-14 1.96D-09 XBig12= 2.42D-03 6.49D-03. 51 vectors produced by pass 5 Test12= 5.41D-14 1.96D-09 XBig12= 2.06D-05 6.44D-04. 36 vectors produced by pass 6 Test12= 5.41D-14 1.96D-09 XBig12= 7.67D-08 2.72D-05. 5 vectors produced by pass 7 Test12= 5.41D-14 1.96D-09 XBig12= 2.44D-10 1.60D-06. 3 vectors produced by pass 8 Test12= 5.41D-14 1.96D-09 XBig12= 7.02D-13 7.70D-08. 2 vectors produced by pass 9 Test12= 5.41D-14 1.96D-09 XBig12= 2.08D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 51 vectors. Isotropic polarizability for W= 0.000000 261.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (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") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (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 -- -19.13595 -19.13595 -10.27138 -10.27137 -10.19882 Alpha occ. eigenvalues -- -10.19882 -10.19253 -10.19253 -10.18952 -10.18952 Alpha occ. eigenvalues -- -10.18723 -10.18723 -10.18674 -10.18674 -10.18561 Alpha occ. eigenvalues -- -10.18561 -10.17347 -1.08452 -1.03732 -0.87746 Alpha occ. eigenvalues -- -0.87572 -0.80501 -0.78045 -0.76579 -0.76398 Alpha occ. eigenvalues -- -0.75233 -0.66964 -0.65113 -0.62362 -0.61814 Alpha occ. eigenvalues -- -0.58629 -0.58297 -0.54414 -0.52857 -0.49905 Alpha occ. eigenvalues -- -0.49233 -0.48369 -0.46780 -0.46377 -0.44802 Alpha occ. eigenvalues -- -0.44553 -0.44014 -0.43905 -0.43495 -0.43491 Alpha occ. eigenvalues -- -0.41002 -0.38403 -0.38098 -0.36965 -0.36932 Alpha occ. eigenvalues -- -0.36924 -0.35849 -0.35258 -0.28612 -0.28230 Alpha occ. eigenvalues -- -0.27592 -0.27188 -0.27126 -0.24163 Alpha virt. eigenvalues -- -0.09374 -0.04540 -0.02631 -0.02552 -0.00179 Alpha virt. eigenvalues -- 0.00790 0.01471 0.01901 0.02176 0.02901 Alpha virt. eigenvalues -- 0.04002 0.04098 0.04109 0.04806 0.05434 Alpha virt. eigenvalues -- 0.05530 0.05933 0.06351 0.06508 0.07678 Alpha virt. eigenvalues -- 0.08491 0.08515 0.08806 0.08943 0.09151 Alpha virt. eigenvalues -- 0.10265 0.11689 0.11734 0.11850 0.12601 Alpha virt. eigenvalues -- 0.13004 0.13322 0.13567 0.13966 0.14308 Alpha virt. eigenvalues -- 0.14920 0.15015 0.15796 0.15828 0.15890 Alpha virt. eigenvalues -- 0.15990 0.16464 0.16712 0.17031 0.17802 Alpha virt. eigenvalues -- 0.17836 0.18938 0.19039 0.19418 0.19745 Alpha virt. eigenvalues -- 0.19812 0.19845 0.20378 0.20422 0.20548 Alpha virt. eigenvalues -- 0.21289 0.21619 0.21652 0.21865 0.22855 Alpha virt. eigenvalues -- 0.23027 0.23517 0.23661 0.23887 0.24801 Alpha virt. eigenvalues -- 0.24803 0.25157 0.26362 0.26482 0.26716 Alpha virt. eigenvalues -- 0.27592 0.28291 0.28634 0.28651 0.29300 Alpha virt. eigenvalues -- 0.29835 0.30336 0.30458 0.31511 0.31765 Alpha virt. eigenvalues -- 0.32246 0.32764 0.33119 0.34254 0.34575 Alpha virt. eigenvalues -- 0.35043 0.35357 0.37145 0.37902 0.38488 Alpha virt. eigenvalues -- 0.38531 0.40700 0.41247 0.41898 0.43202 Alpha virt. eigenvalues -- 0.44549 0.44938 0.46988 0.47128 0.47369 Alpha virt. eigenvalues -- 0.48527 0.49591 0.49845 0.50130 0.50313 Alpha virt. eigenvalues -- 0.50720 0.51192 0.51782 0.52326 0.52459 Alpha virt. eigenvalues -- 0.52692 0.53708 0.54244 0.54579 0.55214 Alpha virt. eigenvalues -- 0.55253 0.55769 0.55920 0.56513 0.58379 Alpha virt. eigenvalues -- 0.58606 0.58781 0.59252 0.59474 0.59739 Alpha virt. eigenvalues -- 0.59841 0.60674 0.60781 0.62685 0.62885 Alpha virt. eigenvalues -- 0.63489 0.64029 0.64219 0.64296 0.64980 Alpha virt. eigenvalues -- 0.66503 0.66664 0.67011 0.68406 0.69423 Alpha virt. eigenvalues -- 0.69947 0.70626 0.70718 0.70873 0.72388 Alpha virt. eigenvalues -- 0.73202 0.73277 0.73357 0.74033 0.75555 Alpha virt. eigenvalues -- 0.75681 0.76863 0.77481 0.78310 0.78601 Alpha virt. eigenvalues -- 0.78740 0.78972 0.79498 0.79989 0.80262 Alpha virt. eigenvalues -- 0.80825 0.81792 0.81830 0.82005 0.83031 Alpha virt. eigenvalues -- 0.83127 0.84247 0.84480 0.85128 0.86840 Alpha virt. eigenvalues -- 0.87418 0.87884 0.88024 0.88032 0.88782 Alpha virt. eigenvalues -- 0.91344 0.91743 0.92326 0.97648 0.99550 Alpha virt. eigenvalues -- 0.99648 0.99775 1.00968 1.01701 1.02555 Alpha virt. eigenvalues -- 1.02757 1.02784 1.04979 1.06750 1.07417 Alpha virt. eigenvalues -- 1.08687 1.09572 1.10724 1.11741 1.13600 Alpha virt. eigenvalues -- 1.14354 1.14663 1.16533 1.16918 1.17967 Alpha virt. eigenvalues -- 1.18028 1.18568 1.20298 1.20913 1.21259 Alpha virt. eigenvalues -- 1.22371 1.22469 1.24415 1.24541 1.26732 Alpha virt. eigenvalues -- 1.27477 1.27932 1.31010 1.31090 1.32001 Alpha virt. eigenvalues -- 1.32503 1.32940 1.33295 1.33692 1.33938 Alpha virt. eigenvalues -- 1.34965 1.35212 1.35747 1.37699 1.38062 Alpha virt. eigenvalues -- 1.38393 1.39275 1.40784 1.43804 1.45970 Alpha virt. eigenvalues -- 1.47742 1.48144 1.48988 1.50040 1.51835 Alpha virt. eigenvalues -- 1.52578 1.53183 1.56031 1.57687 1.58102 Alpha virt. eigenvalues -- 1.59218 1.59854 1.60278 1.61875 1.63144 Alpha virt. eigenvalues -- 1.64402 1.64993 1.66556 1.67250 1.68488 Alpha virt. eigenvalues -- 1.69831 1.71961 1.73554 1.75374 1.76017 Alpha virt. eigenvalues -- 1.77532 1.77568 1.80692 1.81595 1.83132 Alpha virt. eigenvalues -- 1.85920 1.89362 1.90247 1.91880 1.96809 Alpha virt. eigenvalues -- 1.97862 1.98123 1.99918 1.99957 2.05436 Alpha virt. eigenvalues -- 2.08621 2.12178 2.14990 2.17292 2.18712 Alpha virt. eigenvalues -- 2.20796 2.23365 2.24040 2.30300 2.32643 Alpha virt. eigenvalues -- 2.33880 2.33960 2.34234 2.40675 2.42018 Alpha virt. eigenvalues -- 2.43715 2.49442 2.57288 2.57500 2.61515 Alpha virt. eigenvalues -- 2.62338 2.63204 2.63324 2.63881 2.64645 Alpha virt. eigenvalues -- 2.66586 2.66601 2.69140 2.71004 2.71318 Alpha virt. eigenvalues -- 2.72623 2.73425 2.73520 2.74352 2.75366 Alpha virt. eigenvalues -- 2.76000 2.76532 2.76904 2.78845 2.81838 Alpha virt. eigenvalues -- 2.82805 2.82962 2.83005 2.83082 2.84845 Alpha virt. eigenvalues -- 2.87054 2.88132 2.89070 2.90582 2.96498 Alpha virt. eigenvalues -- 2.96829 2.96882 2.97327 2.98733 3.01376 Alpha virt. eigenvalues -- 3.01966 3.04827 3.05390 3.08228 3.08597 Alpha virt. eigenvalues -- 3.09635 3.10020 3.10726 3.11870 3.12105 Alpha virt. eigenvalues -- 3.13779 3.14949 3.18097 3.20373 3.20467 Alpha virt. eigenvalues -- 3.22131 3.23772 3.23902 3.24200 3.28064 Alpha virt. eigenvalues -- 3.28415 3.28851 3.28857 3.28936 3.30285 Alpha virt. eigenvalues -- 3.30814 3.31028 3.32768 3.34236 3.37024 Alpha virt. eigenvalues -- 3.38043 3.38217 3.40415 3.40466 3.42375 Alpha virt. eigenvalues -- 3.42947 3.44757 3.46069 3.47155 3.47476 Alpha virt. eigenvalues -- 3.47998 3.50510 3.50981 3.51755 3.52380 Alpha virt. eigenvalues -- 3.54313 3.56358 3.57745 3.58021 3.58145 Alpha virt. eigenvalues -- 3.58325 3.59098 3.59231 3.60343 3.60673 Alpha virt. eigenvalues -- 3.62516 3.62837 3.64876 3.64978 3.65953 Alpha virt. eigenvalues -- 3.66636 3.67701 3.70767 3.72408 3.72958 Alpha virt. eigenvalues -- 3.74056 3.76256 3.76451 3.76543 3.76606 Alpha virt. eigenvalues -- 3.79791 3.79797 3.81513 3.82839 3.84071 Alpha virt. eigenvalues -- 3.87078 3.87251 3.87410 3.91144 3.91645 Alpha virt. eigenvalues -- 3.92368 3.92452 3.94746 3.95021 3.95488 Alpha virt. eigenvalues -- 3.97446 3.98685 4.00412 4.05554 4.08326 Alpha virt. eigenvalues -- 4.12900 4.13888 4.15891 4.16878 4.24342 Alpha virt. eigenvalues -- 4.25520 4.44691 4.49166 4.53502 4.53566 Alpha virt. eigenvalues -- 4.60318 4.62437 4.67623 4.74921 4.82035 Alpha virt. eigenvalues -- 4.82053 4.92880 5.02305 5.06628 5.18112 Alpha virt. eigenvalues -- 5.29450 5.29530 5.39643 5.72400 5.91328 Alpha virt. eigenvalues -- 6.18996 6.79843 6.93155 6.98479 7.01034 Alpha virt. eigenvalues -- 7.06514 7.12280 7.30226 7.34391 7.38965 Alpha virt. eigenvalues -- 7.57681 23.66585 23.70307 23.92415 23.94241 Alpha virt. eigenvalues -- 23.99257 24.00136 24.03381 24.05734 24.05931 Alpha virt. eigenvalues -- 24.13329 24.14452 24.14614 24.14670 24.21503 Alpha virt. eigenvalues -- 24.23830 50.04778 50.08626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.606098 0.171419 -0.853358 0.176270 -0.114369 -0.021992 2 C 0.171419 6.203589 0.686324 -0.193088 -0.404608 0.029257 3 C -0.853358 0.686324 8.762603 -0.960446 0.505297 -0.915813 4 C 0.176270 -0.193088 -0.960446 6.215823 0.140493 0.562145 5 C -0.114369 -0.404608 0.505297 0.140493 5.384347 0.095931 6 C -0.021992 0.029257 -0.915813 0.562145 0.095931 7.579509 7 C 0.657123 -0.673046 -1.052172 -0.287964 0.261487 -1.370479 8 H -0.004921 -0.050858 0.030101 -0.010784 0.024491 -0.130237 9 H 0.002556 0.027827 -0.001455 0.018842 -0.071960 0.421821 10 H -0.000507 -0.000227 0.013749 -0.068785 0.442277 -0.058387 11 H 0.007577 0.015604 -0.048669 0.432911 -0.078937 0.020292 12 H -0.035573 -0.046563 0.451935 -0.065418 0.027952 -0.009046 13 O 0.321462 -0.072553 0.006944 0.068169 -0.003111 -0.040520 14 C 0.553030 -0.178077 -0.494520 0.128689 -0.081476 -0.099316 15 C -0.281288 -0.058501 -0.261225 0.064002 -0.037401 0.197290 16 O -0.135684 -0.055574 -0.021117 0.005148 -0.000321 0.007081 17 C -0.058501 -0.395989 -0.159484 0.027466 -0.010923 0.049673 18 C -0.161889 0.184963 0.069094 -0.002748 0.002274 0.003021 19 C 0.197290 0.049673 0.015478 -0.000311 0.001502 0.012398 20 C -0.037401 -0.010923 -0.001844 0.000242 -0.000137 0.001502 21 C 0.064002 0.027466 0.003071 -0.001067 0.000242 -0.000311 22 C -0.261225 -0.159484 -0.048359 0.003071 -0.001844 0.015478 23 H -0.002583 0.000519 0.000050 -0.000007 0.000002 -0.000032 24 H 0.000037 -0.000004 0.000001 0.000000 -0.000000 -0.000000 25 H 0.000030 0.000013 0.000000 -0.000000 0.000000 -0.000000 26 H 0.000251 0.000063 0.000001 -0.000001 0.000001 -0.000008 27 H -0.015548 -0.004084 -0.001345 -0.000059 -0.000088 0.000632 28 H -0.045468 0.013548 0.011110 0.001537 -0.000849 0.010209 29 H 0.007087 0.005238 -0.002140 -0.002204 -0.000101 -0.000094 7 8 9 10 11 12 1 C 0.657123 -0.004921 0.002556 -0.000507 0.007577 -0.035573 2 C -0.673046 -0.050858 0.027827 -0.000227 0.015604 -0.046563 3 C -1.052172 0.030101 -0.001455 0.013749 -0.048669 0.451935 4 C -0.287964 -0.010784 0.018842 -0.068785 0.432911 -0.065418 5 C 0.261487 0.024491 -0.071960 0.442277 -0.078937 0.027952 6 C -1.370479 -0.130237 0.421821 -0.058387 0.020292 -0.009046 7 C 8.771759 0.487541 -0.056891 0.013207 -0.006612 0.017804 8 H 0.487541 0.572153 -0.005319 -0.000384 0.000103 -0.000417 9 H -0.056891 -0.005319 0.563103 -0.005131 -0.000357 0.000085 10 H 0.013207 -0.000384 -0.005131 0.561979 -0.005262 -0.000321 11 H -0.006612 0.000103 -0.000357 -0.005262 0.562552 -0.005175 12 H 0.017804 -0.000417 0.000085 -0.000321 -0.005175 0.529294 13 O -0.122054 -0.000150 0.000026 0.000007 0.000028 0.008592 14 C 0.179025 -0.001678 0.002319 0.000131 0.000279 0.000775 15 C -0.161889 -0.015548 0.000251 0.000030 0.000037 -0.002583 16 O 0.039485 -0.000033 0.000001 -0.000000 0.000002 0.000458 17 C 0.184963 -0.004084 0.000063 0.000013 -0.000004 0.000519 18 C -0.137295 0.000876 -0.000076 -0.000006 -0.000005 -0.000224 19 C 0.003021 0.000632 -0.000008 -0.000000 -0.000000 -0.000032 20 C 0.002274 -0.000088 0.000001 0.000000 -0.000000 0.000002 21 C -0.002748 -0.000059 -0.000001 -0.000000 0.000000 -0.000007 22 C 0.069094 -0.001345 0.000001 0.000000 0.000001 0.000050 23 H -0.000224 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 H -0.000076 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000876 -0.000158 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.020483 0.003186 -0.000025 -0.000001 -0.000000 0.000048 29 H 0.003492 0.000133 -0.000001 0.000000 -0.000001 -0.000387 13 14 15 16 17 18 1 C 0.321462 0.553030 -0.281288 -0.135684 -0.058501 -0.161889 2 C -0.072553 -0.178077 -0.058501 -0.055574 -0.395989 0.184963 3 C 0.006944 -0.494520 -0.261225 -0.021117 -0.159484 0.069094 4 C 0.068169 0.128689 0.064002 0.005148 0.027466 -0.002748 5 C -0.003111 -0.081476 -0.037401 -0.000321 -0.010923 0.002274 6 C -0.040520 -0.099316 0.197290 0.007081 0.049673 0.003021 7 C -0.122054 0.179025 -0.161889 0.039485 0.184963 -0.137295 8 H -0.000150 -0.001678 -0.015548 -0.000033 -0.004084 0.000876 9 H 0.000026 0.002319 0.000251 0.000001 0.000063 -0.000076 10 H 0.000007 0.000131 0.000030 -0.000000 0.000013 -0.000006 11 H 0.000028 0.000279 0.000037 0.000002 -0.000004 -0.000005 12 H 0.008592 0.000775 -0.002583 0.000458 0.000519 -0.000224 13 O 8.540533 0.032250 -0.135684 0.007404 -0.055574 0.039485 14 C 0.032250 5.837544 0.553030 0.032250 -0.178077 0.179025 15 C -0.135684 0.553030 5.606098 0.321462 0.171419 0.657123 16 O 0.007404 0.032250 0.321462 8.540533 -0.072553 -0.122054 17 C -0.055574 -0.178077 0.171419 -0.072553 6.203589 -0.673046 18 C 0.039485 0.179025 0.657123 -0.122054 -0.673046 8.771759 19 C 0.007081 -0.099316 -0.021992 -0.040520 0.029257 -1.370479 20 C -0.000321 -0.081476 -0.114369 -0.003111 -0.404608 0.261487 21 C 0.005148 0.128689 0.176270 0.068169 -0.193088 -0.287964 22 C -0.021117 -0.494520 -0.853358 0.006944 0.686324 -1.052172 23 H 0.000458 0.000775 -0.035573 0.008592 -0.046563 0.017804 24 H 0.000002 0.000279 0.007577 0.000028 0.015604 -0.006612 25 H -0.000000 0.000131 -0.000507 0.000007 -0.000227 0.013207 26 H 0.000001 0.002319 0.002556 0.000026 0.027827 -0.056891 27 H -0.000033 -0.001678 -0.004921 -0.000150 -0.050858 0.487541 28 H 0.010750 0.355683 -0.045468 0.010750 0.013548 -0.020483 29 H 0.102400 -0.014164 0.007087 0.102400 0.005238 0.003492 19 20 21 22 23 24 1 C 0.197290 -0.037401 0.064002 -0.261225 -0.002583 0.000037 2 C 0.049673 -0.010923 0.027466 -0.159484 0.000519 -0.000004 3 C 0.015478 -0.001844 0.003071 -0.048359 0.000050 0.000001 4 C -0.000311 0.000242 -0.001067 0.003071 -0.000007 0.000000 5 C 0.001502 -0.000137 0.000242 -0.001844 0.000002 -0.000000 6 C 0.012398 0.001502 -0.000311 0.015478 -0.000032 -0.000000 7 C 0.003021 0.002274 -0.002748 0.069094 -0.000224 -0.000005 8 H 0.000632 -0.000088 -0.000059 -0.001345 -0.000000 -0.000000 9 H -0.000008 0.000001 -0.000001 0.000001 0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000000 12 H -0.000032 0.000002 -0.000007 0.000050 -0.000000 -0.000000 13 O 0.007081 -0.000321 0.005148 -0.021117 0.000458 0.000002 14 C -0.099316 -0.081476 0.128689 -0.494520 0.000775 0.000279 15 C -0.021992 -0.114369 0.176270 -0.853358 -0.035573 0.007577 16 O -0.040520 -0.003111 0.068169 0.006944 0.008592 0.000028 17 C 0.029257 -0.404608 -0.193088 0.686324 -0.046563 0.015604 18 C -1.370479 0.261487 -0.287964 -1.052172 0.017804 -0.006612 19 C 7.579509 0.095931 0.562145 -0.915813 -0.009046 0.020292 20 C 0.095931 5.384347 0.140493 0.505297 0.027952 -0.078937 21 C 0.562145 0.140493 6.215823 -0.960446 -0.065418 0.432911 22 C -0.915813 0.505297 -0.960446 8.762603 0.451935 -0.048669 23 H -0.009046 0.027952 -0.065418 0.451935 0.529294 -0.005175 24 H 0.020292 -0.078937 0.432911 -0.048669 -0.005175 0.562552 25 H -0.058387 0.442277 -0.068785 0.013749 -0.000321 -0.005262 26 H 0.421821 -0.071960 0.018842 -0.001455 0.000085 -0.000357 27 H -0.130237 0.024491 -0.010784 0.030101 -0.000417 0.000103 28 H 0.010209 -0.000849 0.001537 0.011110 0.000048 -0.000000 29 H -0.000094 -0.000101 -0.002204 -0.002140 -0.000387 -0.000001 25 26 27 28 29 1 C 0.000030 0.000251 -0.015548 -0.045468 0.007087 2 C 0.000013 0.000063 -0.004084 0.013548 0.005238 3 C 0.000000 0.000001 -0.001345 0.011110 -0.002140 4 C -0.000000 -0.000001 -0.000059 0.001537 -0.002204 5 C 0.000000 0.000001 -0.000088 -0.000849 -0.000101 6 C -0.000000 -0.000008 0.000632 0.010209 -0.000094 7 C -0.000006 -0.000076 0.000876 -0.020483 0.003492 8 H 0.000000 -0.000000 -0.000158 0.003186 0.000133 9 H 0.000000 -0.000000 -0.000000 -0.000025 -0.000001 10 H -0.000000 0.000000 0.000000 -0.000001 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 0.000048 -0.000387 13 O -0.000000 0.000001 -0.000033 0.010750 0.102400 14 C 0.000131 0.002319 -0.001678 0.355683 -0.014164 15 C -0.000507 0.002556 -0.004921 -0.045468 0.007087 16 O 0.000007 0.000026 -0.000150 0.010750 0.102400 17 C -0.000227 0.027827 -0.050858 0.013548 0.005238 18 C 0.013207 -0.056891 0.487541 -0.020483 0.003492 19 C -0.058387 0.421821 -0.130237 0.010209 -0.000094 20 C 0.442277 -0.071960 0.024491 -0.000849 -0.000101 21 C -0.068785 0.018842 -0.010784 0.001537 -0.002204 22 C 0.013749 -0.001455 0.030101 0.011110 -0.002140 23 H -0.000321 0.000085 -0.000417 0.000048 -0.000387 24 H -0.005262 -0.000357 0.000103 -0.000000 -0.000001 25 H 0.561979 -0.005131 -0.000384 -0.000001 0.000000 26 H -0.005131 0.563103 -0.005319 -0.000025 -0.000001 27 H -0.000384 -0.005319 0.572153 0.003186 0.000133 28 H -0.000001 -0.000025 0.003186 0.584653 -0.002499 29 H 0.000000 -0.000001 0.000133 -0.002499 0.187048 Mulliken charges: 1 1 C 0.266072 2 C 0.888075 3 C 0.266190 4 C -0.251929 5 C -0.080169 6 C -0.360002 7 C -0.799211 8 H 0.106846 9 H 0.104326 10 H 0.107618 11 H 0.105635 12 H 0.128230 13 O -0.699625 14 C -0.261925 15 C 0.266072 16 O -0.699625 17 C 0.888075 18 C -0.799211 19 C -0.360002 20 C -0.080169 21 C -0.251929 22 C 0.266190 23 H 0.128230 24 H 0.105635 25 H 0.107618 26 H 0.104326 27 H 0.106846 28 H 0.095040 29 H 0.602770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266072 2 C 0.888075 3 C 0.394420 4 C -0.146293 5 C 0.027449 6 C -0.255676 7 C -0.692365 13 O -0.096854 14 C -0.166885 15 C 0.266072 16 O -0.699625 17 C 0.888075 18 C -0.692365 19 C -0.255676 20 C 0.027449 21 C -0.146293 22 C 0.394420 APT charges: 1 1 C 1.644078 2 C -0.314870 3 C 0.040511 4 C -0.108333 5 C -0.015460 6 C -0.087759 7 C -0.022073 8 H 0.061763 9 H 0.039397 10 H 0.040861 11 H 0.033564 12 H 0.102999 13 O -1.088283 14 C -1.370013 15 C 1.644078 16 O -1.088283 17 C -0.314870 18 C -0.022073 19 C -0.087759 20 C -0.015460 21 C -0.108333 22 C 0.040511 23 H 0.102999 24 H 0.033564 25 H 0.040861 26 H 0.039397 27 H 0.061763 28 H 0.103995 29 H 0.613224 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.644078 2 C -0.314870 3 C 0.143510 4 C -0.074768 5 C 0.025401 6 C -0.048362 7 C 0.039690 13 O -0.475059 14 C -1.266018 15 C 1.644078 16 O -1.088283 17 C -0.314870 18 C 0.039690 19 C -0.048362 20 C 0.025401 21 C -0.074769 22 C 0.143510 Electronic spatial extent (au): = 5824.3050 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4875 Y= -0.0001 Z= 0.0000 Tot= 4.4875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.6160 YY= -105.9660 ZZ= -72.0586 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4025 YY= -14.7525 ZZ= 19.1549 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.4521 YYY= 0.0006 ZZZ= -0.0000 XYY= 9.2015 XXY= -0.0002 XXZ= 0.0000 XZZ= -17.0535 YZZ= -0.0032 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.1926 YYYY= -122.9672 ZZZZ= -5771.5456 XXXY= -0.0031 XXXZ= -0.0000 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -211.7456 XXZZ= -1190.6679 YYZZ= -1317.7286 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0054 N-N= 1.048376471510D+03 E-N=-3.795642855204D+03 KE= 7.265087491077D+02 Symmetry A' KE= 3.803284783305D+02 Symmetry A" KE= 3.461802707772D+02 Exact polarizability: 243.821 -0.001 119.091 -0.000 0.000 422.646 Approx polarizability: 339.252 -0.002 159.050 -0.000 -0.000 464.394 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 ----1012.0040 -25.1800 -20.3532 -3.6520 -2.8052 -0.0012 Low frequencies --- -0.0007 0.0009 1.0561 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.6859912 102.2427153 78.1976689 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 -- -1012.0040 -25.0815 -20.1735 Red. masses -- 1.1833 4.4505 3.6031 Frc consts -- 0.7140 0.0016 0.0009 IR Inten -- 554.3788 1.9114 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.02 -0.00 -0.06 -0.00 -0.00 -0.01 0.00 2 6 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.16 -0.00 0.00 0.15 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.22 -0.00 0.00 0.16 -0.00 5 6 -0.00 0.00 0.00 0.00 0.10 -0.00 0.00 -0.01 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.08 -0.00 -0.00 -0.19 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.13 -0.00 -0.00 -0.19 0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.28 -0.00 -0.00 -0.34 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.18 -0.00 -0.00 -0.32 0.00 10 1 -0.00 -0.00 0.00 0.00 0.14 -0.00 0.00 -0.01 -0.00 11 1 -0.00 -0.00 -0.00 0.00 0.36 -0.00 0.00 0.29 -0.00 12 1 -0.01 0.00 0.02 0.00 0.26 0.00 0.00 0.28 0.00 13 8 -0.03 -0.00 -0.02 -0.00 -0.18 0.00 -0.00 -0.01 -0.00 14 6 -0.00 0.00 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 15 6 -0.07 -0.00 -0.02 -0.00 -0.06 0.00 0.00 0.01 0.00 16 8 0.03 0.00 -0.02 -0.00 -0.18 -0.00 0.00 0.01 -0.00 17 6 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 -0.00 -0.13 0.00 0.00 0.19 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.08 0.00 0.00 0.19 0.00 20 6 0.00 -0.00 0.00 0.00 0.10 0.00 -0.00 0.01 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.22 0.00 -0.00 -0.16 -0.00 22 6 0.00 0.00 -0.00 0.00 0.16 0.00 -0.00 -0.15 -0.00 23 1 0.01 -0.00 0.02 0.00 0.26 -0.00 -0.00 -0.28 0.00 24 1 0.00 0.00 -0.00 0.00 0.36 0.00 -0.00 -0.29 -0.00 25 1 0.00 0.00 0.00 0.00 0.14 0.00 -0.00 0.01 -0.00 26 1 0.00 0.00 -0.00 -0.00 -0.18 0.00 0.00 0.32 0.00 27 1 0.00 0.00 0.00 -0.00 -0.28 0.00 0.00 0.34 0.00 28 1 -0.00 -0.00 0.03 -0.00 0.16 -0.00 0.00 -0.00 0.00 29 1 -0.00 -0.00 0.99 -0.00 -0.20 0.00 0.00 0.00 -0.00 4 5 6 A' A' A" Frequencies -- 70.7555 82.0169 98.2428 Red. masses -- 4.6465 5.1651 6.5172 Frc consts -- 0.0137 0.0205 0.0371 IR Inten -- 0.6727 1.0325 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.00 0.12 0.00 0.00 0.00 0.18 -0.00 2 6 -0.00 0.10 -0.00 0.05 0.00 0.04 0.00 0.20 -0.00 3 6 0.00 0.04 0.00 -0.04 0.00 -0.03 0.00 0.14 0.00 4 6 0.00 -0.09 0.00 -0.15 -0.00 0.02 0.00 -0.07 0.00 5 6 0.00 -0.15 -0.00 -0.16 -0.00 0.14 -0.00 -0.20 0.00 6 6 0.00 -0.08 -0.00 -0.07 -0.00 0.20 -0.00 -0.09 0.00 7 6 -0.00 0.05 -0.00 0.04 0.00 0.15 -0.00 0.12 -0.00 8 1 -0.00 0.08 -0.00 0.11 0.00 0.20 -0.00 0.18 -0.00 9 1 0.00 -0.14 -0.00 -0.08 -0.00 0.29 -0.00 -0.17 -0.00 10 1 0.00 -0.27 -0.00 -0.24 -0.00 0.17 -0.00 -0.39 0.00 11 1 0.00 -0.14 0.00 -0.22 -0.00 -0.03 0.00 -0.14 0.00 12 1 0.00 0.08 0.00 -0.03 0.00 -0.12 0.00 0.21 0.00 13 8 -0.00 -0.14 0.00 0.12 -0.00 -0.01 -0.00 0.26 0.00 14 6 -0.00 0.37 -0.00 0.13 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.13 0.00 0.12 0.00 -0.00 -0.00 -0.18 -0.00 16 8 -0.00 -0.14 -0.00 0.12 -0.00 0.01 0.00 -0.26 0.00 17 6 -0.00 0.10 0.00 0.05 0.00 -0.04 -0.00 -0.20 -0.00 18 6 -0.00 0.05 0.00 0.04 0.00 -0.15 0.00 -0.12 -0.00 19 6 0.00 -0.08 0.00 -0.07 -0.00 -0.20 0.00 0.09 0.00 20 6 0.00 -0.15 0.00 -0.16 -0.00 -0.14 0.00 0.20 0.00 21 6 0.00 -0.09 -0.00 -0.15 -0.00 -0.02 -0.00 0.07 0.00 22 6 0.00 0.04 -0.00 -0.04 0.00 0.03 -0.00 -0.14 0.00 23 1 0.00 0.08 -0.00 -0.03 0.00 0.12 -0.00 -0.21 0.00 24 1 0.00 -0.14 -0.00 -0.22 -0.00 0.03 -0.00 0.14 0.00 25 1 0.00 -0.27 0.00 -0.24 -0.00 -0.17 0.00 0.39 0.00 26 1 0.00 -0.14 0.00 -0.08 -0.00 -0.29 0.00 0.17 -0.00 27 1 -0.00 0.08 0.00 0.11 0.00 -0.20 0.00 -0.18 -0.00 28 1 -0.00 0.65 -0.00 0.14 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 -0.15 0.00 0.12 -0.00 -0.00 0.00 -0.00 0.00 7 8 9 A" A' A" Frequencies -- 199.1122 204.3701 209.8851 Red. masses -- 4.9597 4.4994 6.9622 Frc consts -- 0.1159 0.1107 0.1807 IR Inten -- 5.5673 0.6453 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 -0.05 0.00 0.08 0.00 0.00 0.05 -0.00 2 6 0.17 0.00 -0.06 0.00 -0.14 0.00 0.00 -0.15 -0.00 3 6 0.07 0.00 -0.13 -0.00 -0.17 -0.00 0.00 -0.18 -0.00 4 6 -0.08 0.00 -0.07 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 5 6 -0.09 -0.00 0.07 -0.00 0.16 -0.00 -0.00 0.16 0.00 6 6 0.02 -0.00 0.14 -0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.16 0.00 0.07 0.00 -0.17 0.00 0.00 -0.18 0.00 8 1 0.24 0.00 0.13 0.00 -0.25 0.00 0.00 -0.25 0.00 9 1 0.01 -0.00 0.26 -0.00 0.06 0.00 0.00 0.06 0.00 10 1 -0.19 -0.00 0.11 -0.00 0.37 -0.00 -0.00 0.38 0.00 11 1 -0.17 0.00 -0.14 -0.00 0.04 -0.00 -0.00 0.03 -0.00 12 1 0.09 0.00 -0.24 -0.00 -0.23 -0.00 0.00 -0.24 -0.00 13 8 0.13 -0.00 0.05 0.00 0.05 -0.00 0.00 0.34 0.00 14 6 0.00 0.00 -0.11 -0.00 0.30 0.00 0.00 -0.00 -0.00 15 6 -0.13 0.00 -0.05 0.00 0.08 -0.00 -0.00 -0.05 -0.00 16 8 -0.13 0.00 0.05 0.00 0.05 0.00 -0.00 -0.34 0.00 17 6 -0.17 -0.00 -0.06 0.00 -0.14 -0.00 -0.00 0.15 -0.00 18 6 -0.16 -0.00 0.07 0.00 -0.17 -0.00 -0.00 0.18 0.00 19 6 -0.02 0.00 0.14 -0.00 0.01 -0.00 -0.00 -0.00 0.00 20 6 0.09 0.00 0.07 -0.00 0.16 0.00 0.00 -0.16 0.00 21 6 0.08 -0.00 -0.07 -0.00 -0.01 0.00 0.00 0.01 -0.00 22 6 -0.07 -0.00 -0.13 -0.00 -0.17 0.00 -0.00 0.18 -0.00 23 1 -0.09 -0.00 -0.24 -0.00 -0.23 0.00 -0.00 0.24 -0.00 24 1 0.17 -0.00 -0.14 -0.00 0.04 0.00 0.00 -0.03 -0.00 25 1 0.19 0.00 0.11 -0.00 0.37 0.00 0.00 -0.38 0.00 26 1 -0.01 0.00 0.26 -0.00 0.06 -0.00 -0.00 -0.06 0.00 27 1 -0.24 -0.00 0.13 0.00 -0.25 -0.00 -0.00 0.25 0.00 28 1 0.00 0.00 -0.19 -0.00 0.40 0.00 0.00 -0.00 -0.00 29 1 0.00 0.00 0.02 0.00 0.10 -0.00 -0.00 -0.00 0.00 10 11 12 A' A" A' Frequencies -- 251.2299 378.5549 400.2933 Red. masses -- 6.1943 8.7974 5.8301 Frc consts -- 0.2303 0.7428 0.5504 IR Inten -- 0.0353 1.5224 1.5599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.06 -0.03 -0.00 0.14 0.15 0.00 -0.02 2 6 -0.06 -0.00 0.14 0.01 0.00 -0.01 -0.14 0.00 0.08 3 6 0.03 -0.00 0.23 -0.08 -0.00 -0.10 -0.14 0.00 0.11 4 6 0.11 0.00 0.22 -0.11 0.00 -0.12 -0.00 -0.00 0.06 5 6 0.11 0.00 0.17 -0.10 -0.00 -0.18 0.02 0.00 -0.08 6 6 0.03 0.00 0.12 -0.04 -0.00 -0.14 -0.05 0.00 -0.12 7 6 -0.05 -0.00 0.14 -0.00 0.00 -0.13 -0.18 -0.00 -0.04 8 1 -0.08 0.00 0.12 -0.04 -0.00 -0.15 -0.28 -0.00 -0.12 9 1 0.04 0.00 0.03 -0.05 -0.00 -0.07 -0.05 0.00 -0.22 10 1 0.17 0.00 0.15 -0.11 -0.00 -0.18 0.10 0.00 -0.12 11 1 0.14 0.00 0.24 -0.08 -0.00 -0.10 0.10 -0.00 0.14 12 1 0.01 0.00 0.33 -0.06 -0.00 -0.19 -0.15 0.00 0.18 13 8 -0.06 -0.00 0.03 -0.02 -0.00 0.38 0.18 0.00 -0.07 14 6 -0.08 -0.00 0.00 0.00 0.00 0.14 0.24 -0.00 -0.00 15 6 -0.06 -0.00 -0.06 0.03 0.00 0.14 0.15 0.00 0.02 16 8 -0.06 -0.00 -0.03 0.02 0.00 0.38 0.18 0.00 0.07 17 6 -0.06 -0.00 -0.14 -0.01 -0.00 -0.01 -0.14 0.00 -0.08 18 6 -0.05 -0.00 -0.14 0.00 -0.00 -0.13 -0.18 -0.00 0.04 19 6 0.03 0.00 -0.12 0.04 0.00 -0.14 -0.05 0.00 0.12 20 6 0.11 0.00 -0.17 0.10 0.00 -0.18 0.02 0.00 0.08 21 6 0.11 0.00 -0.22 0.11 -0.00 -0.12 -0.00 -0.00 -0.06 22 6 0.03 -0.00 -0.23 0.08 0.00 -0.10 -0.14 0.00 -0.11 23 1 0.01 0.00 -0.33 0.06 0.00 -0.19 -0.15 0.00 -0.18 24 1 0.14 0.00 -0.24 0.08 0.00 -0.10 0.10 -0.00 -0.14 25 1 0.17 0.00 -0.15 0.11 0.00 -0.18 0.10 0.00 0.12 26 1 0.04 0.00 -0.03 0.05 0.00 -0.07 -0.05 0.00 0.22 27 1 -0.08 0.00 -0.12 0.04 0.00 -0.15 -0.28 -0.00 0.12 28 1 -0.08 -0.00 0.00 0.00 -0.00 0.19 0.24 -0.00 0.00 29 1 -0.04 -0.00 -0.00 0.00 -0.00 0.31 0.16 -0.00 -0.00 13 14 15 A' A" A" Frequencies -- 407.6603 408.0499 449.0015 Red. masses -- 2.7914 2.8089 3.7359 Frc consts -- 0.2733 0.2756 0.4438 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.13 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.22 -0.00 3 6 0.00 0.15 -0.00 -0.00 -0.14 0.00 -0.00 -0.05 0.00 4 6 -0.00 -0.14 -0.00 0.00 0.15 -0.00 -0.00 -0.10 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.00 6 6 0.00 0.15 0.00 -0.00 -0.14 0.00 -0.00 -0.10 -0.00 7 6 0.00 -0.14 0.00 0.00 0.14 -0.00 -0.00 -0.05 -0.00 8 1 0.00 -0.35 0.00 0.00 0.35 -0.00 -0.00 -0.24 -0.00 9 1 0.00 0.30 0.00 -0.00 -0.30 0.00 -0.00 -0.29 -0.00 10 1 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.32 -0.00 11 1 -0.00 -0.31 -0.00 0.00 0.32 -0.00 -0.00 -0.28 0.00 12 1 0.00 0.33 -0.00 -0.00 -0.32 0.00 -0.00 -0.24 0.00 13 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.08 0.00 14 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.00 16 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.00 18 6 0.00 -0.14 -0.00 -0.00 -0.14 -0.00 0.00 0.05 -0.00 19 6 0.00 0.15 -0.00 0.00 0.14 0.00 0.00 0.10 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 -0.00 21 6 -0.00 -0.14 0.00 -0.00 -0.15 -0.00 0.00 0.10 0.00 22 6 0.00 0.15 0.00 0.00 0.14 0.00 0.00 0.05 0.00 23 1 0.00 0.33 0.00 0.00 0.32 0.00 0.00 0.24 0.00 24 1 -0.00 -0.31 0.00 -0.00 -0.32 -0.00 0.00 0.28 0.00 25 1 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.32 -0.00 26 1 0.00 0.30 -0.00 0.00 0.30 0.00 0.00 0.29 -0.00 27 1 0.00 -0.35 -0.00 -0.00 -0.35 -0.00 0.00 0.24 -0.00 28 1 -0.00 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 17 18 A' A" A" Frequencies -- 468.2453 502.3443 628.8130 Red. masses -- 3.4577 6.4422 7.1065 Frc consts -- 0.4467 0.9578 1.6556 IR Inten -- 9.5860 17.5316 24.8697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 0.00 0.22 -0.00 -0.01 0.02 -0.00 0.13 2 6 0.00 0.23 -0.00 -0.07 -0.00 0.09 -0.01 0.00 0.14 3 6 0.00 -0.03 -0.00 -0.13 0.00 0.10 -0.21 0.00 -0.05 4 6 -0.00 -0.10 0.00 -0.03 0.00 0.06 -0.01 -0.00 -0.18 5 6 0.00 0.15 -0.00 0.00 -0.00 -0.07 0.02 0.00 -0.15 6 6 -0.00 -0.10 0.00 -0.03 0.00 -0.08 0.27 -0.00 0.05 7 6 0.00 -0.03 0.00 -0.11 -0.00 -0.02 0.06 0.00 0.15 8 1 0.00 -0.23 0.00 -0.24 0.00 -0.11 -0.09 -0.00 0.04 9 1 -0.00 -0.30 0.00 -0.03 0.00 -0.12 0.27 -0.00 0.09 10 1 0.00 0.30 -0.00 0.06 -0.00 -0.09 -0.22 0.00 -0.04 11 1 -0.00 -0.31 0.00 0.07 0.00 0.14 0.15 -0.00 -0.07 12 1 0.00 -0.23 -0.00 -0.13 0.00 0.13 -0.21 -0.00 -0.09 13 8 -0.00 -0.03 0.00 0.29 0.00 0.02 0.02 0.00 -0.12 14 6 -0.00 -0.12 0.00 0.00 -0.00 -0.17 0.00 0.00 0.17 15 6 -0.00 0.06 -0.00 -0.22 0.00 -0.01 -0.02 0.00 0.13 16 8 -0.00 -0.03 -0.00 -0.29 -0.00 0.02 -0.02 -0.00 -0.12 17 6 0.00 0.23 0.00 0.07 0.00 0.09 0.01 -0.00 0.14 18 6 0.00 -0.03 -0.00 0.11 0.00 -0.02 -0.06 -0.00 0.15 19 6 -0.00 -0.10 -0.00 0.03 -0.00 -0.08 -0.27 0.00 0.05 20 6 0.00 0.15 0.00 -0.00 0.00 -0.07 -0.02 -0.00 -0.15 21 6 -0.00 -0.10 -0.00 0.03 -0.00 0.06 0.01 0.00 -0.18 22 6 0.00 -0.03 0.00 0.13 -0.00 0.10 0.21 -0.00 -0.05 23 1 0.00 -0.23 0.00 0.13 -0.00 0.13 0.21 0.00 -0.09 24 1 -0.00 -0.31 -0.00 -0.07 -0.00 0.14 -0.15 0.00 -0.07 25 1 0.00 0.30 0.00 -0.06 0.00 -0.09 0.22 -0.00 -0.04 26 1 -0.00 -0.30 -0.00 0.03 -0.00 -0.12 -0.27 0.00 0.09 27 1 0.00 -0.23 -0.00 0.24 -0.00 -0.11 0.09 0.00 0.04 28 1 -0.00 -0.09 0.00 0.00 -0.00 -0.51 0.00 0.00 0.12 29 1 -0.00 -0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.11 19 20 21 A' A" A' Frequencies -- 632.2987 639.6749 651.8713 Red. masses -- 6.5677 7.3279 8.1570 Frc consts -- 1.5471 1.7666 2.0422 IR Inten -- 0.1088 62.5506 0.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.04 -0.02 -0.00 -0.15 0.04 -0.00 0.17 2 6 0.10 -0.00 -0.00 -0.14 -0.00 -0.10 0.06 0.00 0.21 3 6 0.18 -0.00 0.11 -0.09 -0.00 -0.09 -0.18 0.00 0.08 4 6 -0.10 0.00 0.24 0.14 -0.00 -0.18 -0.12 0.00 0.01 5 6 -0.11 0.00 0.00 0.13 -0.00 0.11 -0.07 -0.00 -0.21 6 6 -0.21 0.00 -0.11 0.05 0.00 0.10 0.19 0.00 -0.03 7 6 0.09 -0.00 -0.22 -0.19 0.00 0.17 0.12 -0.00 0.02 8 1 0.16 -0.00 -0.16 -0.18 0.00 0.18 -0.06 -0.00 -0.11 9 1 -0.22 0.00 0.04 0.07 0.00 -0.15 0.17 -0.00 0.14 10 1 0.16 -0.00 -0.12 -0.04 0.00 0.18 -0.14 -0.00 -0.18 11 1 -0.17 0.00 0.20 0.11 0.00 -0.20 0.08 -0.00 0.15 12 1 0.19 -0.00 -0.04 -0.11 0.00 0.15 -0.17 -0.00 -0.08 13 8 0.03 0.00 0.06 -0.02 0.00 0.17 0.03 0.00 0.24 14 6 -0.02 -0.00 0.00 0.00 -0.00 -0.19 -0.14 -0.00 -0.00 15 6 0.02 -0.00 -0.04 0.02 0.00 -0.15 0.04 -0.00 -0.17 16 8 0.03 0.00 -0.06 0.02 -0.00 0.17 0.03 0.00 -0.24 17 6 0.10 -0.00 0.00 0.14 0.00 -0.10 0.06 0.00 -0.21 18 6 0.09 -0.00 0.22 0.19 -0.00 0.17 0.12 -0.00 -0.02 19 6 -0.21 0.00 0.11 -0.05 -0.00 0.10 0.19 0.00 0.03 20 6 -0.11 0.00 -0.00 -0.13 0.00 0.11 -0.07 -0.00 0.21 21 6 -0.10 0.00 -0.24 -0.14 0.00 -0.18 -0.12 0.00 -0.01 22 6 0.18 -0.00 -0.11 0.09 0.00 -0.09 -0.18 0.00 -0.08 23 1 0.19 -0.00 0.04 0.11 -0.00 0.15 -0.17 -0.00 0.08 24 1 -0.17 0.00 -0.20 -0.11 -0.00 -0.20 0.08 -0.00 -0.15 25 1 0.16 -0.00 0.12 0.04 -0.00 0.18 -0.14 -0.00 0.18 26 1 -0.22 0.00 -0.04 -0.07 -0.00 -0.15 0.17 -0.00 -0.14 27 1 0.16 -0.00 0.16 0.18 -0.00 0.18 -0.06 -0.00 0.11 28 1 -0.02 0.00 0.00 0.00 -0.00 -0.08 -0.14 0.00 -0.00 29 1 0.04 0.00 0.00 -0.00 -0.00 0.10 0.08 0.00 -0.00 22 23 24 A" A' A" Frequencies -- 686.1743 691.5595 699.5010 Red. masses -- 4.8967 1.5856 1.4379 Frc consts -- 1.3584 0.4468 0.4145 IR Inten -- 0.0000 77.3874 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.29 0.00 0.00 0.02 0.00 -0.00 0.07 0.00 2 6 0.00 0.03 0.00 0.00 -0.06 0.00 -0.00 -0.06 0.00 3 6 -0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.02 -0.00 4 6 0.00 0.12 -0.00 -0.00 -0.09 0.00 -0.00 -0.07 0.00 5 6 -0.00 -0.14 0.00 -0.00 0.04 -0.00 -0.00 0.01 -0.00 6 6 0.00 0.12 -0.00 -0.00 -0.09 0.00 -0.00 -0.07 0.00 7 6 0.00 -0.13 0.00 0.00 0.03 -0.00 0.00 0.01 -0.00 8 1 0.00 -0.10 0.00 0.00 0.36 -0.00 0.00 0.36 -0.00 9 1 0.00 0.37 -0.00 0.00 0.13 -0.00 0.00 0.23 -0.00 10 1 -0.00 -0.16 0.00 0.00 0.38 -0.00 0.00 0.39 -0.00 11 1 0.00 0.38 -0.00 0.00 0.10 0.00 0.00 0.20 -0.00 12 1 -0.00 -0.07 -0.00 0.00 0.32 -0.00 0.00 0.33 -0.00 13 8 -0.00 -0.08 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 14 6 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.29 0.00 0.00 0.02 -0.00 0.00 -0.07 0.00 16 8 0.00 0.08 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 17 6 -0.00 -0.03 0.00 0.00 -0.06 -0.00 0.00 0.06 0.00 18 6 -0.00 0.13 0.00 0.00 0.03 0.00 -0.00 -0.01 -0.00 19 6 -0.00 -0.12 -0.00 -0.00 -0.09 -0.00 0.00 0.07 0.00 20 6 0.00 0.14 0.00 -0.00 0.04 0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.12 -0.00 -0.00 -0.09 -0.00 0.00 0.07 0.00 22 6 0.00 0.13 0.00 0.00 0.05 -0.00 -0.00 -0.02 -0.00 23 1 0.00 0.07 -0.00 0.00 0.32 0.00 -0.00 -0.33 -0.00 24 1 -0.00 -0.38 -0.00 0.00 0.10 -0.00 -0.00 -0.20 -0.00 25 1 0.00 0.16 0.00 0.00 0.38 0.00 -0.00 -0.39 -0.00 26 1 -0.00 -0.37 -0.00 0.00 0.13 0.00 -0.00 -0.23 -0.00 27 1 -0.00 0.10 0.00 0.00 0.36 0.00 -0.00 -0.36 -0.00 28 1 -0.00 -0.00 0.00 0.00 -0.37 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 25 26 27 A' A' A' Frequencies -- 719.4584 757.8066 761.4734 Red. masses -- 2.3276 1.2591 9.1251 Frc consts -- 0.7099 0.4260 3.1174 IR Inten -- 6.7311 188.6985 1.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 -0.00 0.00 0.01 0.00 0.08 -0.00 0.06 2 6 -0.00 -0.06 0.00 -0.00 0.04 -0.00 -0.04 -0.00 -0.08 3 6 -0.00 0.07 -0.00 -0.00 -0.03 -0.00 0.06 0.00 -0.09 4 6 -0.00 -0.05 0.00 0.00 -0.01 -0.00 0.11 -0.00 -0.13 5 6 0.00 0.08 -0.00 0.00 -0.04 0.00 0.07 0.00 0.12 6 6 0.00 -0.05 0.00 -0.00 -0.01 0.00 -0.17 0.00 -0.00 7 6 0.00 0.10 -0.00 -0.00 -0.02 0.00 -0.19 0.00 0.02 8 1 -0.00 -0.03 -0.00 -0.00 0.08 -0.00 -0.14 0.00 0.07 9 1 -0.00 -0.30 0.00 0.00 0.24 -0.00 -0.15 -0.00 -0.25 10 1 -0.00 -0.03 0.00 0.00 0.24 -0.00 0.07 -0.00 0.12 11 1 -0.00 -0.24 0.00 0.00 0.27 -0.00 -0.04 -0.00 -0.24 12 1 -0.00 0.02 0.00 0.00 0.11 0.00 0.05 -0.00 0.06 13 8 -0.00 0.05 -0.00 0.00 0.01 0.00 0.09 0.00 0.40 14 6 0.00 0.04 0.00 0.00 -0.11 -0.00 -0.04 0.00 0.00 15 6 0.00 -0.16 0.00 0.00 0.01 -0.00 0.08 -0.00 -0.06 16 8 -0.00 0.05 0.00 0.00 0.01 -0.00 0.09 0.00 -0.40 17 6 -0.00 -0.06 -0.00 -0.00 0.04 0.00 -0.04 -0.00 0.08 18 6 0.00 0.10 0.00 -0.00 -0.02 -0.00 -0.19 0.00 -0.02 19 6 0.00 -0.05 -0.00 -0.00 -0.01 -0.00 -0.17 0.00 0.00 20 6 0.00 0.08 0.00 0.00 -0.04 -0.00 0.07 0.00 -0.12 21 6 -0.00 -0.05 -0.00 0.00 -0.01 0.00 0.11 -0.00 0.13 22 6 -0.00 0.07 0.00 -0.00 -0.03 0.00 0.06 0.00 0.09 23 1 -0.00 0.02 -0.00 0.00 0.11 -0.00 0.05 -0.00 -0.06 24 1 -0.00 -0.24 -0.00 0.00 0.27 0.00 -0.04 -0.00 0.24 25 1 -0.00 -0.03 -0.00 0.00 0.24 0.00 0.07 -0.00 -0.12 26 1 -0.00 -0.30 -0.00 0.00 0.24 0.00 -0.15 -0.00 0.25 27 1 -0.00 -0.03 0.00 -0.00 0.08 0.00 -0.14 0.00 -0.07 28 1 -0.00 0.75 -0.00 -0.00 0.75 0.00 -0.04 -0.00 -0.00 29 1 -0.00 0.16 -0.00 -0.00 0.03 0.00 0.05 0.00 -0.00 28 29 30 A" A" A' Frequencies -- 806.1322 812.1497 833.4248 Red. masses -- 2.5403 6.7210 3.4585 Frc consts -- 0.9726 2.6119 1.4154 IR Inten -- 0.0000 18.4848 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.16 -0.00 0.06 -0.00 0.21 -0.00 0.23 0.00 2 6 0.00 0.18 -0.00 -0.01 0.00 -0.02 -0.00 -0.16 0.00 3 6 -0.00 -0.04 0.00 0.12 -0.00 -0.12 0.00 0.01 -0.00 4 6 -0.00 0.00 0.00 0.11 -0.00 -0.16 0.00 -0.01 -0.00 5 6 -0.00 -0.09 -0.00 0.04 -0.00 0.11 0.00 0.07 -0.00 6 6 0.00 -0.01 0.00 -0.18 0.00 -0.02 0.00 0.02 0.00 7 6 0.00 -0.06 0.00 -0.13 -0.00 -0.00 0.00 0.05 -0.00 8 1 0.00 0.02 -0.00 -0.06 -0.00 0.06 0.00 -0.03 0.00 9 1 0.00 0.42 0.00 -0.17 0.00 -0.23 -0.00 -0.37 0.00 10 1 0.00 0.37 -0.00 0.03 0.00 0.11 -0.00 -0.32 0.00 11 1 0.00 0.33 0.00 -0.08 0.00 -0.31 -0.00 -0.17 -0.00 12 1 -0.00 -0.08 0.00 0.12 -0.00 -0.07 0.00 0.20 -0.00 13 8 -0.00 0.03 0.00 0.13 0.00 -0.09 0.00 -0.04 0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.30 0.00 -0.21 0.00 15 6 0.00 0.16 -0.00 -0.06 0.00 0.21 -0.00 0.23 -0.00 16 8 0.00 -0.03 0.00 -0.13 -0.00 -0.09 0.00 -0.04 -0.00 17 6 -0.00 -0.18 -0.00 0.01 -0.00 -0.02 -0.00 -0.16 -0.00 18 6 -0.00 0.06 0.00 0.13 0.00 -0.00 0.00 0.05 0.00 19 6 -0.00 0.01 0.00 0.18 -0.00 -0.02 0.00 0.02 -0.00 20 6 0.00 0.09 -0.00 -0.04 0.00 0.11 0.00 0.07 0.00 21 6 0.00 -0.00 0.00 -0.11 0.00 -0.16 0.00 -0.01 0.00 22 6 0.00 0.04 0.00 -0.12 0.00 -0.12 0.00 0.01 0.00 23 1 0.00 0.08 0.00 -0.12 0.00 -0.07 0.00 0.20 0.00 24 1 -0.00 -0.33 0.00 0.08 -0.00 -0.31 -0.00 -0.17 0.00 25 1 -0.00 -0.37 -0.00 -0.03 -0.00 0.11 -0.00 -0.32 -0.00 26 1 -0.00 -0.42 0.00 0.17 -0.00 -0.23 -0.00 -0.37 -0.00 27 1 -0.00 -0.02 -0.00 0.06 0.00 0.06 0.00 -0.03 -0.00 28 1 0.00 -0.00 -0.00 -0.00 -0.00 0.24 -0.00 0.39 -0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.00 -0.10 0.00 31 32 33 A" A' A" Frequencies -- 852.2933 854.5756 949.3261 Red. masses -- 1.2595 1.2619 1.4612 Frc consts -- 0.5391 0.5430 0.7759 IR Inten -- 0.0000 0.0054 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 2 6 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.06 -0.00 3 6 0.00 0.05 -0.00 -0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.05 -0.00 -0.00 -0.05 0.00 0.00 -0.01 -0.00 5 6 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.00 6 6 -0.00 -0.04 0.00 0.00 0.04 -0.00 -0.00 0.03 -0.00 7 6 -0.00 -0.06 0.00 0.00 0.06 -0.00 -0.00 -0.08 0.00 8 1 0.00 0.38 -0.00 -0.00 -0.38 0.00 0.00 0.42 -0.00 9 1 0.00 0.30 -0.00 -0.00 -0.29 0.00 -0.00 -0.15 0.00 10 1 -0.00 -0.07 0.00 0.00 0.07 -0.00 -0.00 -0.39 0.00 11 1 -0.00 -0.38 0.00 0.00 0.38 -0.00 0.00 0.08 -0.00 12 1 -0.00 -0.33 -0.00 0.00 0.31 0.00 0.00 0.35 0.00 13 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 16 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.06 -0.00 18 6 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.08 0.00 19 6 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.03 -0.00 20 6 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.00 21 6 -0.00 -0.05 -0.00 -0.00 -0.05 -0.00 -0.00 0.01 -0.00 22 6 -0.00 -0.05 -0.00 -0.00 -0.05 -0.00 -0.00 0.06 0.00 23 1 0.00 0.33 -0.00 0.00 0.31 -0.00 -0.00 -0.35 0.00 24 1 0.00 0.38 0.00 0.00 0.38 0.00 -0.00 -0.08 -0.00 25 1 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.39 0.00 26 1 -0.00 -0.30 -0.00 -0.00 -0.29 -0.00 0.00 0.15 0.00 27 1 -0.00 -0.38 -0.00 -0.00 -0.38 -0.00 -0.00 -0.42 -0.00 28 1 -0.00 -0.00 -0.00 0.00 -0.16 -0.00 0.00 0.00 -0.00 29 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 35 36 A' A' A" Frequencies -- 949.9231 968.3444 990.8312 Red. masses -- 1.4680 7.0994 1.3839 Frc consts -- 0.7805 3.9222 0.8005 IR Inten -- 3.8061 2.4718 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.00 -0.03 -0.00 -0.18 0.00 -0.01 -0.00 2 6 0.00 0.06 -0.00 -0.05 0.00 -0.10 -0.00 0.01 -0.00 3 6 -0.00 -0.06 0.00 -0.03 0.00 0.03 -0.00 -0.07 0.00 4 6 -0.00 -0.01 0.00 -0.05 0.00 0.09 0.00 0.05 -0.00 5 6 0.00 0.07 -0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 6 6 0.00 0.02 -0.00 0.09 -0.00 0.02 -0.00 -0.08 0.00 7 6 -0.00 -0.08 0.00 0.04 -0.00 -0.00 0.00 0.05 -0.00 8 1 0.00 0.42 -0.00 0.13 0.00 0.06 -0.00 -0.27 0.00 9 1 -0.00 -0.14 0.00 0.09 -0.00 0.09 0.00 0.42 -0.00 10 1 -0.00 -0.39 0.00 0.01 -0.00 -0.03 -0.00 -0.17 0.00 11 1 0.00 0.07 -0.00 0.02 0.00 0.14 -0.00 -0.26 0.00 12 1 0.00 0.36 0.00 -0.04 0.00 0.09 0.00 0.37 0.00 13 8 0.00 0.01 -0.00 -0.18 -0.00 0.17 0.00 0.00 0.00 14 6 -0.00 0.02 0.00 0.50 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.04 0.00 -0.03 -0.00 0.18 -0.00 0.01 -0.00 16 8 0.00 0.01 0.00 -0.18 -0.00 -0.17 -0.00 -0.00 0.00 17 6 0.00 0.06 0.00 -0.05 0.00 0.10 0.00 -0.01 -0.00 18 6 -0.00 -0.08 -0.00 0.04 -0.00 0.00 -0.00 -0.05 -0.00 19 6 0.00 0.02 0.00 0.09 -0.00 -0.02 0.00 0.08 0.00 20 6 0.00 0.07 0.00 -0.01 0.00 0.03 -0.00 -0.03 0.00 21 6 -0.00 -0.01 -0.00 -0.05 0.00 -0.09 -0.00 -0.05 -0.00 22 6 -0.00 -0.06 -0.00 -0.03 0.00 -0.03 0.00 0.07 0.00 23 1 0.00 0.36 -0.00 -0.04 0.00 -0.09 -0.00 -0.37 0.00 24 1 0.00 0.07 0.00 0.02 0.00 -0.14 0.00 0.26 0.00 25 1 -0.00 -0.39 -0.00 0.01 -0.00 0.03 0.00 0.17 0.00 26 1 -0.00 -0.14 -0.00 0.09 -0.00 -0.09 -0.00 -0.42 -0.00 27 1 0.00 0.42 0.00 0.13 0.00 -0.06 0.00 0.27 0.00 28 1 -0.00 0.04 0.00 0.51 0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 0.02 0.00 -0.31 -0.00 0.00 0.00 0.00 -0.00 37 38 39 A' A' A" Frequencies -- 991.3538 1011.8775 1012.0128 Red. masses -- 1.3828 1.3198 1.3218 Frc consts -- 0.8007 0.7962 0.7976 IR Inten -- 0.3538 0.0901 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 2 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 3 6 -0.00 -0.07 0.00 -0.00 0.04 -0.00 -0.00 0.04 -0.00 4 6 0.00 0.05 -0.00 -0.00 -0.07 0.00 -0.00 -0.07 0.00 5 6 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.07 0.00 6 6 -0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 7 6 0.00 0.05 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 8 1 -0.00 -0.28 0.00 -0.00 -0.11 -0.00 -0.00 -0.11 -0.00 9 1 0.00 0.42 -0.00 0.00 0.27 -0.00 0.00 0.27 -0.00 10 1 -0.00 -0.16 0.00 -0.00 -0.39 0.00 -0.00 -0.39 0.00 11 1 -0.00 -0.26 0.00 0.00 0.42 -0.00 0.00 0.42 -0.00 12 1 0.00 0.37 0.00 -0.00 -0.27 -0.00 -0.00 -0.27 -0.00 13 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 18 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 19 6 -0.00 -0.08 -0.00 0.00 -0.05 -0.00 -0.00 0.05 0.00 20 6 0.00 0.03 -0.00 0.00 0.07 -0.00 -0.00 -0.07 0.00 21 6 0.00 0.05 0.00 -0.00 -0.07 -0.00 0.00 0.07 0.00 22 6 -0.00 -0.07 -0.00 -0.00 0.04 0.00 0.00 -0.04 -0.00 23 1 0.00 0.37 -0.00 -0.00 -0.27 0.00 0.00 0.27 -0.00 24 1 -0.00 -0.26 -0.00 0.00 0.42 0.00 -0.00 -0.42 -0.00 25 1 -0.00 -0.16 -0.00 -0.00 -0.39 -0.00 0.00 0.39 0.00 26 1 0.00 0.42 0.00 0.00 0.27 0.00 -0.00 -0.27 -0.00 27 1 -0.00 -0.28 -0.00 -0.00 -0.11 0.00 0.00 0.11 -0.00 28 1 0.00 -0.04 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 40 41 42 A' A" A' Frequencies -- 1018.1279 1018.5504 1044.9163 Red. masses -- 6.1762 6.1790 2.6064 Frc consts -- 3.7720 3.7769 1.6767 IR Inten -- 0.0006 9.6809 7.3937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.03 2 6 0.01 0.00 0.03 0.00 -0.00 0.01 -0.01 -0.00 -0.04 3 6 0.29 -0.00 0.02 0.28 -0.00 0.02 0.04 -0.00 -0.05 4 6 -0.00 0.00 0.00 -0.02 0.00 0.03 -0.13 0.00 0.10 5 6 -0.12 0.00 -0.25 -0.11 0.00 -0.25 0.04 -0.00 0.08 6 6 0.02 -0.00 0.00 0.04 -0.00 0.00 0.15 -0.00 -0.04 7 6 -0.16 0.00 0.22 -0.17 0.00 0.22 -0.07 0.00 0.00 8 1 -0.24 -0.00 0.17 -0.24 -0.00 0.18 -0.25 0.00 -0.13 9 1 0.00 0.00 0.02 0.02 0.00 0.01 0.19 -0.00 -0.31 10 1 -0.14 -0.00 -0.25 -0.12 -0.00 -0.26 0.06 0.00 0.08 11 1 -0.01 0.00 -0.02 -0.02 0.00 0.02 -0.34 -0.00 -0.04 12 1 0.30 -0.00 -0.01 0.30 -0.00 -0.02 0.06 0.00 -0.30 13 8 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.00 0.01 14 6 0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.00 0.00 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 0.03 16 8 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.03 0.00 -0.01 17 6 0.01 0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00 0.04 18 6 -0.16 0.00 -0.22 0.17 -0.00 0.22 -0.07 0.00 -0.00 19 6 0.02 -0.00 -0.00 -0.04 0.00 0.00 0.15 -0.00 0.04 20 6 -0.12 0.00 0.25 0.11 -0.00 -0.25 0.04 -0.00 -0.08 21 6 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.13 0.00 -0.10 22 6 0.29 -0.00 -0.02 -0.28 0.00 0.02 0.04 -0.00 0.05 23 1 0.30 -0.00 0.01 -0.30 0.00 -0.02 0.06 0.00 0.30 24 1 -0.01 0.00 0.02 0.02 -0.00 0.02 -0.34 -0.00 0.04 25 1 -0.14 -0.00 0.25 0.12 0.00 -0.26 0.06 0.00 -0.08 26 1 0.00 0.00 -0.02 -0.02 -0.00 0.01 0.19 -0.00 0.31 27 1 -0.24 -0.00 -0.17 0.24 0.00 0.18 -0.25 0.00 0.13 28 1 0.04 0.00 0.00 -0.00 0.00 0.07 -0.06 -0.00 -0.00 29 1 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 43 44 45 A" A' A" Frequencies -- 1047.5405 1095.5205 1098.5773 Red. masses -- 2.2372 3.4461 1.5821 Frc consts -- 1.4464 2.4368 1.1250 IR Inten -- 25.0659 1.6727 47.2053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 0.13 -0.00 0.00 -0.03 2 6 -0.01 0.00 -0.01 0.03 0.00 0.19 0.02 -0.00 -0.05 3 6 0.03 -0.00 -0.05 0.05 -0.00 -0.01 -0.06 -0.00 -0.05 4 6 -0.12 0.00 0.07 0.01 -0.00 -0.09 -0.02 0.00 0.06 5 6 0.04 0.00 0.09 -0.01 0.00 0.09 0.05 -0.00 -0.03 6 6 0.13 -0.00 -0.04 -0.01 -0.00 -0.04 -0.04 0.00 -0.01 7 6 -0.06 0.00 -0.01 -0.00 -0.00 -0.05 0.00 0.00 0.07 8 1 -0.25 0.00 -0.15 -0.25 0.00 -0.23 0.24 0.00 0.25 9 1 0.17 -0.00 -0.31 0.00 -0.00 -0.17 -0.03 -0.00 -0.14 10 1 0.05 0.00 0.10 -0.18 0.00 0.17 0.33 -0.00 -0.16 11 1 -0.34 -0.00 -0.08 -0.24 -0.00 -0.28 0.12 -0.00 0.17 12 1 0.06 0.00 -0.31 0.08 0.00 -0.16 -0.04 0.00 -0.27 13 8 0.00 -0.00 -0.00 -0.10 -0.00 -0.03 0.03 0.00 0.00 14 6 0.00 -0.00 0.02 0.19 0.00 0.00 -0.00 -0.00 0.05 15 6 -0.00 0.00 0.01 0.00 -0.00 -0.13 0.00 -0.00 -0.03 16 8 -0.00 0.00 -0.00 -0.10 -0.00 0.03 -0.03 -0.00 0.00 17 6 0.01 -0.00 -0.01 0.03 0.00 -0.19 -0.02 0.00 -0.05 18 6 0.06 -0.00 -0.01 -0.00 -0.00 0.05 -0.00 -0.00 0.07 19 6 -0.13 0.00 -0.04 -0.01 -0.00 0.04 0.04 -0.00 -0.01 20 6 -0.04 -0.00 0.09 -0.01 0.00 -0.09 -0.05 0.00 -0.03 21 6 0.12 -0.00 0.07 0.01 -0.00 0.09 0.02 -0.00 0.06 22 6 -0.03 0.00 -0.05 0.05 -0.00 0.01 0.06 0.00 -0.05 23 1 -0.06 -0.00 -0.31 0.08 0.00 0.16 0.04 -0.00 -0.27 24 1 0.34 0.00 -0.08 -0.24 -0.00 0.28 -0.12 0.00 0.17 25 1 -0.05 -0.00 0.10 -0.18 0.00 -0.17 -0.33 0.00 -0.16 26 1 -0.17 0.00 -0.31 0.00 -0.00 0.17 0.03 0.00 -0.14 27 1 0.25 -0.00 -0.15 -0.25 0.00 0.23 -0.24 -0.00 0.25 28 1 0.00 0.00 -0.02 0.21 -0.00 0.00 -0.00 0.00 0.39 29 1 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.01 46 47 48 A' A" A" Frequencies -- 1109.6128 1131.6120 1183.6193 Red. masses -- 1.6699 2.1551 1.1285 Frc consts -- 1.2114 1.6259 0.9314 IR Inten -- 24.0963 10.4298 5.9882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.03 -0.03 -0.00 -0.04 -0.00 0.00 0.01 2 6 -0.05 -0.00 -0.04 -0.07 -0.00 -0.12 -0.00 -0.00 -0.01 3 6 0.05 0.00 0.06 0.01 0.00 0.03 -0.00 0.00 0.01 4 6 0.01 -0.00 -0.03 -0.02 0.00 0.03 -0.04 0.00 -0.02 5 6 -0.06 0.00 0.02 -0.03 0.00 -0.00 0.04 -0.00 -0.02 6 6 0.07 -0.00 0.03 0.08 -0.00 0.02 -0.00 0.00 0.03 7 6 0.00 -0.00 -0.08 0.01 -0.00 -0.04 -0.00 -0.00 -0.00 8 1 -0.15 0.00 -0.20 0.12 0.00 0.03 -0.06 0.00 -0.04 9 1 0.06 0.00 0.21 0.08 -0.00 0.09 -0.03 0.00 0.30 10 1 -0.37 0.00 0.15 -0.21 0.00 0.08 0.43 -0.00 -0.19 11 1 -0.08 0.00 -0.11 -0.04 0.00 0.01 -0.31 0.00 -0.22 12 1 0.01 -0.00 0.43 -0.03 -0.00 0.38 -0.02 -0.00 0.18 13 8 0.04 0.00 0.01 0.09 0.00 0.00 0.00 0.00 -0.00 14 6 -0.03 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.01 15 6 -0.01 -0.00 0.03 0.03 0.00 -0.04 0.00 -0.00 0.01 16 8 0.04 0.00 -0.01 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.05 -0.00 0.04 0.07 0.00 -0.12 0.00 0.00 -0.01 18 6 0.00 -0.00 0.08 -0.01 0.00 -0.04 0.00 0.00 -0.00 19 6 0.07 -0.00 -0.03 -0.08 0.00 0.02 0.00 -0.00 0.03 20 6 -0.06 0.00 -0.02 0.03 -0.00 -0.00 -0.04 0.00 -0.02 21 6 0.01 -0.00 0.03 0.02 -0.00 0.03 0.04 -0.00 -0.02 22 6 0.05 0.00 -0.06 -0.01 -0.00 0.03 0.00 -0.00 0.01 23 1 0.01 -0.00 -0.43 0.03 0.00 0.38 0.02 0.00 0.18 24 1 -0.08 0.00 0.11 0.04 -0.00 0.01 0.31 -0.00 -0.22 25 1 -0.37 0.00 -0.15 0.21 -0.00 0.08 -0.43 0.00 -0.19 26 1 0.06 0.00 -0.21 -0.08 0.00 0.09 0.03 -0.00 0.30 27 1 -0.15 0.00 0.20 -0.12 -0.00 0.03 0.06 -0.00 -0.04 28 1 -0.04 -0.00 0.00 0.00 0.00 0.68 0.00 -0.00 -0.02 29 1 0.01 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.00 0.00 49 50 51 A' A' A" Frequencies -- 1184.0032 1205.6208 1207.1374 Red. masses -- 1.1263 1.1486 1.1985 Frc consts -- 0.9302 0.9836 1.0290 IR Inten -- 2.2152 7.0076 45.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 2 6 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 3 6 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 -0.00 -0.04 4 6 -0.03 0.00 -0.03 0.03 0.00 0.01 0.02 0.00 0.03 5 6 0.04 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.03 -0.00 0.00 0.04 0.01 0.00 0.05 7 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.03 -0.00 -0.04 8 1 -0.08 0.00 -0.06 -0.29 0.00 -0.23 -0.27 0.00 -0.21 9 1 -0.03 0.00 0.30 -0.04 0.00 0.39 -0.03 0.00 0.43 10 1 0.42 -0.00 -0.19 0.02 -0.00 -0.00 0.03 -0.00 -0.01 11 1 -0.31 0.00 -0.23 0.23 -0.00 0.17 0.24 -0.00 0.18 12 1 -0.02 -0.00 0.16 0.03 0.00 -0.33 0.03 0.00 -0.30 13 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 17 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 18 6 -0.00 -0.00 0.00 -0.03 -0.00 0.03 0.03 0.00 -0.04 19 6 -0.00 0.00 -0.03 -0.00 0.00 -0.04 -0.01 -0.00 0.05 20 6 0.04 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.03 0.00 0.03 0.03 0.00 -0.01 -0.02 -0.00 0.03 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.04 23 1 -0.02 -0.00 -0.16 0.03 0.00 0.33 -0.03 -0.00 -0.30 24 1 -0.31 0.00 0.23 0.23 -0.00 -0.17 -0.24 0.00 0.18 25 1 0.42 -0.00 0.19 0.02 -0.00 0.00 -0.03 0.00 -0.01 26 1 -0.03 0.00 -0.30 -0.04 0.00 -0.39 0.03 -0.00 0.43 27 1 -0.08 0.00 0.06 -0.29 0.00 0.23 0.27 -0.00 -0.21 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 29 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.01 52 53 54 A" A' A' Frequencies -- 1252.0616 1264.4115 1314.9118 Red. masses -- 1.9706 1.0567 4.0576 Frc consts -- 1.8201 0.9954 4.1335 IR Inten -- 237.4613 94.5739 0.6131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.11 -0.00 0.01 0.00 0.02 0.00 -0.15 2 6 0.07 0.00 0.14 0.00 0.00 -0.00 0.25 -0.00 0.01 3 6 0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.04 0.00 0.12 4 6 0.01 -0.00 -0.05 0.00 0.00 0.00 -0.08 0.00 -0.08 5 6 0.01 0.00 0.01 -0.00 0.00 0.00 0.08 -0.00 -0.03 6 6 -0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.06 0.00 0.09 7 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.07 0.00 -0.02 8 1 -0.16 0.00 -0.13 -0.00 0.00 -0.00 -0.31 0.00 -0.19 9 1 -0.03 -0.00 -0.04 -0.00 0.00 0.00 -0.02 -0.00 -0.39 10 1 -0.04 0.00 0.03 0.00 -0.00 -0.00 -0.12 0.00 0.05 11 1 -0.11 -0.00 -0.14 -0.00 0.00 -0.00 0.13 -0.00 0.07 12 1 0.02 0.00 -0.12 -0.00 -0.01 0.00 -0.04 0.00 0.15 13 8 0.02 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.00 0.00 14 6 -0.00 0.00 -0.03 0.00 -0.01 -0.00 -0.04 -0.00 -0.00 15 6 0.02 0.00 -0.11 -0.00 0.01 -0.00 0.02 0.00 0.15 16 8 -0.02 -0.00 0.00 0.00 -0.04 -0.00 -0.03 -0.00 -0.00 17 6 -0.07 -0.00 0.14 0.00 0.00 0.00 0.25 -0.00 -0.01 18 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.07 0.00 0.02 19 6 0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.06 0.00 -0.09 20 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.08 -0.00 0.03 21 6 -0.01 0.00 -0.05 0.00 0.00 -0.00 -0.08 0.00 0.08 22 6 -0.00 -0.00 0.04 -0.00 -0.00 0.00 -0.04 0.00 -0.12 23 1 -0.02 -0.00 -0.12 -0.00 -0.01 -0.00 -0.04 0.00 -0.15 24 1 0.11 0.00 -0.14 -0.00 0.00 0.00 0.13 -0.00 -0.07 25 1 0.04 -0.00 0.03 0.00 -0.00 0.00 -0.12 0.00 -0.05 26 1 0.03 0.00 -0.04 -0.00 0.00 -0.00 -0.02 -0.00 0.39 27 1 0.16 -0.00 -0.13 -0.00 0.00 0.00 -0.31 0.00 0.19 28 1 -0.00 0.00 0.85 0.00 -0.05 0.00 -0.05 0.00 -0.00 29 1 -0.00 -0.00 0.03 -0.00 1.00 0.00 -0.15 -0.00 0.00 55 56 57 A" A' A" Frequencies -- 1324.8264 1347.9351 1358.1616 Red. masses -- 4.3145 5.9534 1.5645 Frc consts -- 4.4617 6.3731 1.7003 IR Inten -- 18.0751 165.8005 35.9815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.08 0.00 0.30 0.00 0.00 -0.01 2 6 0.23 -0.00 -0.11 0.03 -0.00 -0.21 0.04 -0.00 -0.01 3 6 -0.03 0.00 0.11 0.00 0.00 0.06 -0.01 -0.00 -0.09 4 6 -0.12 0.00 -0.07 -0.11 0.00 -0.02 0.02 0.00 0.02 5 6 0.10 -0.00 -0.05 0.11 -0.00 -0.04 -0.07 0.00 0.04 6 6 -0.03 0.00 0.14 0.04 0.00 0.12 -0.01 -0.00 -0.03 7 6 -0.11 0.00 -0.05 -0.13 0.00 -0.10 0.05 0.00 0.06 8 1 -0.21 0.00 -0.13 0.25 0.00 0.18 -0.36 0.00 -0.25 9 1 0.01 -0.00 -0.31 0.04 0.00 0.10 0.00 -0.00 -0.17 10 1 -0.12 0.00 0.05 -0.13 0.00 0.07 0.20 -0.00 -0.09 11 1 0.26 -0.00 0.21 0.22 -0.00 0.23 0.14 0.00 0.12 12 1 -0.05 0.00 0.24 0.01 -0.00 0.02 -0.07 0.00 0.40 13 8 -0.04 -0.00 -0.01 -0.07 -0.00 -0.04 -0.00 0.00 0.00 14 6 -0.00 0.00 0.06 0.07 0.00 0.00 0.00 0.00 0.03 15 6 -0.04 -0.00 0.01 0.08 0.00 -0.30 -0.00 -0.00 -0.01 16 8 0.04 0.00 -0.01 -0.07 -0.00 0.04 0.00 -0.00 0.00 17 6 -0.23 0.00 -0.11 0.03 -0.00 0.21 -0.04 0.00 -0.01 18 6 0.11 -0.00 -0.05 -0.13 0.00 0.10 -0.05 -0.00 0.06 19 6 0.03 -0.00 0.14 0.04 0.00 -0.12 0.01 0.00 -0.03 20 6 -0.10 0.00 -0.05 0.11 -0.00 0.04 0.07 -0.00 0.04 21 6 0.12 -0.00 -0.07 -0.11 0.00 0.02 -0.02 -0.00 0.02 22 6 0.03 -0.00 0.11 0.00 0.00 -0.06 0.01 0.00 -0.09 23 1 0.05 -0.00 0.24 0.01 -0.00 -0.02 0.07 -0.00 0.40 24 1 -0.26 0.00 0.21 0.22 -0.00 -0.23 -0.14 -0.00 0.12 25 1 0.12 -0.00 0.05 -0.13 0.00 -0.07 -0.20 0.00 -0.09 26 1 -0.01 0.00 -0.31 0.04 0.00 -0.10 -0.00 0.00 -0.17 27 1 0.21 -0.00 -0.13 0.25 0.00 -0.18 0.36 -0.00 -0.25 28 1 -0.00 -0.00 0.01 0.09 0.00 -0.00 0.00 -0.00 0.06 29 1 -0.00 -0.00 -0.10 0.31 0.00 -0.00 0.00 0.00 -0.04 58 59 60 A' A" A' Frequencies -- 1358.9326 1464.7255 1467.3549 Red. masses -- 1.5823 2.3240 2.3725 Frc consts -- 1.7216 2.9376 3.0097 IR Inten -- 16.3568 455.7868 44.8921 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.11 0.00 -0.03 -0.11 -0.00 0.00 2 6 0.04 -0.00 -0.04 0.07 -0.00 -0.04 -0.07 0.00 0.05 3 6 -0.01 -0.00 -0.09 -0.06 0.00 -0.02 0.06 -0.00 0.02 4 6 0.00 0.00 0.03 0.05 0.00 0.09 -0.06 -0.00 -0.09 5 6 -0.06 0.00 0.03 0.05 -0.00 -0.02 -0.06 0.00 0.03 6 6 -0.00 -0.00 -0.02 -0.02 -0.00 -0.10 0.03 0.00 0.10 7 6 0.04 0.00 0.05 -0.03 0.00 0.05 0.02 -0.00 -0.07 8 1 -0.33 0.00 -0.22 -0.07 0.00 0.03 0.10 -0.00 -0.01 9 1 0.01 -0.00 -0.14 -0.07 0.00 0.33 0.08 -0.00 -0.33 10 1 0.20 -0.00 -0.08 -0.36 0.00 0.16 0.39 -0.00 -0.17 11 1 0.19 0.00 0.16 -0.29 0.00 -0.15 0.31 -0.00 0.17 12 1 -0.07 0.00 0.42 -0.08 0.00 0.07 0.07 -0.00 -0.03 13 8 -0.03 -0.00 -0.01 -0.06 -0.00 0.01 0.06 0.00 0.01 14 6 0.01 0.00 0.00 0.00 0.00 0.07 0.04 0.00 -0.00 15 6 0.03 0.00 -0.05 -0.11 -0.00 -0.03 -0.11 -0.00 -0.00 16 8 -0.03 -0.00 0.01 0.06 0.00 0.01 0.06 0.00 -0.01 17 6 0.04 -0.00 0.04 -0.07 0.00 -0.04 -0.07 0.00 -0.05 18 6 0.04 0.00 -0.05 0.03 -0.00 0.05 0.02 -0.00 0.07 19 6 -0.00 -0.00 0.02 0.02 0.00 -0.10 0.03 0.00 -0.10 20 6 -0.06 0.00 -0.03 -0.05 0.00 -0.02 -0.06 0.00 -0.03 21 6 0.00 0.00 -0.03 -0.05 -0.00 0.09 -0.06 -0.00 0.09 22 6 -0.01 -0.00 0.09 0.06 -0.00 -0.02 0.06 -0.00 -0.02 23 1 -0.07 0.00 -0.42 0.08 -0.00 0.07 0.07 -0.00 0.03 24 1 0.19 0.00 -0.16 0.29 -0.00 -0.15 0.31 -0.00 -0.17 25 1 0.20 -0.00 0.08 0.36 -0.00 0.16 0.39 -0.00 0.17 26 1 0.01 -0.00 0.14 0.07 -0.00 0.33 0.08 -0.00 0.33 27 1 -0.33 0.00 0.22 0.07 -0.00 0.03 0.10 -0.00 0.01 28 1 0.01 -0.00 -0.00 0.00 -0.00 0.06 0.04 -0.00 0.00 29 1 0.06 -0.00 0.00 0.00 -0.00 -0.29 0.00 0.00 0.00 61 62 63 A" A" A' Frequencies -- 1512.1537 1525.8105 1528.1934 Red. masses -- 2.3696 3.6964 2.4286 Frc consts -- 3.1923 5.0702 3.3417 IR Inten -- 154.8096 2064.6748 77.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.07 0.20 0.00 -0.12 -0.10 -0.00 -0.01 2 6 -0.01 0.00 0.04 -0.08 0.00 -0.00 0.06 0.00 0.08 3 6 0.04 -0.00 -0.05 0.01 0.00 0.08 0.03 -0.00 -0.09 4 6 -0.07 0.00 -0.04 0.05 -0.00 -0.04 -0.10 0.00 -0.01 5 6 -0.01 0.00 0.06 -0.11 0.00 0.01 0.07 -0.00 0.04 6 6 0.05 -0.00 -0.05 0.03 0.00 0.07 0.01 -0.00 -0.10 7 6 -0.07 0.00 -0.04 0.02 -0.00 -0.05 -0.07 0.00 0.00 8 1 0.21 0.00 0.18 0.06 -0.00 -0.04 0.18 -0.00 0.20 9 1 0.03 0.00 0.22 0.08 -0.00 -0.27 -0.03 0.00 0.36 10 1 0.13 -0.00 0.01 0.28 -0.00 -0.16 -0.09 0.00 0.13 11 1 0.25 -0.00 0.20 0.03 -0.00 -0.07 0.19 0.00 0.21 12 1 0.02 0.00 0.23 0.05 -0.00 -0.21 -0.02 0.00 0.36 13 8 -0.06 -0.00 -0.01 -0.08 -0.00 0.03 0.04 0.00 0.00 14 6 0.00 0.00 -0.14 0.00 0.00 0.20 0.04 0.00 -0.00 15 6 -0.11 -0.00 0.07 -0.20 -0.00 -0.12 -0.10 -0.00 0.01 16 8 0.06 0.00 -0.01 0.08 0.00 0.03 0.04 0.00 -0.00 17 6 0.01 -0.00 0.04 0.08 -0.00 -0.00 0.06 0.00 -0.08 18 6 0.07 -0.00 -0.04 -0.02 0.00 -0.05 -0.07 0.00 -0.00 19 6 -0.05 0.00 -0.05 -0.03 -0.00 0.07 0.01 -0.00 0.10 20 6 0.01 -0.00 0.06 0.11 -0.00 0.01 0.07 -0.00 -0.04 21 6 0.07 -0.00 -0.04 -0.05 0.00 -0.04 -0.10 0.00 0.01 22 6 -0.04 0.00 -0.05 -0.01 -0.00 0.08 0.03 -0.00 0.09 23 1 -0.02 -0.00 0.23 -0.05 0.00 -0.21 -0.02 0.00 -0.36 24 1 -0.25 0.00 0.20 -0.03 0.00 -0.07 0.19 0.00 -0.21 25 1 -0.13 0.00 0.01 -0.28 0.00 -0.16 -0.09 0.00 -0.13 26 1 -0.03 -0.00 0.22 -0.08 0.00 -0.27 -0.03 0.00 -0.36 27 1 -0.21 -0.00 0.18 -0.06 0.00 -0.04 0.18 -0.00 -0.20 28 1 0.00 -0.00 0.51 0.00 -0.00 -0.05 0.04 0.00 0.00 29 1 0.00 -0.00 -0.18 -0.00 -0.00 -0.53 -0.02 -0.00 0.00 64 65 66 A' A" A" Frequencies -- 1544.0313 1546.1890 1620.5749 Red. masses -- 4.4468 2.8059 5.1796 Frc consts -- 6.2461 3.9523 8.0146 IR Inten -- 323.7588 938.2333 79.5073 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 -0.09 -0.05 -0.00 -0.15 0.08 0.00 -0.02 2 6 -0.04 0.00 0.07 0.03 0.00 0.10 -0.18 0.00 0.09 3 6 0.05 -0.00 0.02 0.04 -0.00 -0.04 0.08 -0.00 -0.14 4 6 -0.04 -0.00 -0.08 -0.08 0.00 -0.04 -0.11 0.00 0.05 5 6 -0.08 0.00 0.09 0.03 -0.00 0.04 0.21 -0.00 -0.11 6 6 0.07 -0.00 -0.06 0.02 -0.00 -0.07 -0.10 0.00 0.13 7 6 -0.07 0.00 -0.05 -0.05 0.00 -0.01 0.13 -0.00 -0.01 8 1 0.28 -0.00 0.21 0.22 -0.00 0.19 -0.10 -0.00 -0.19 9 1 0.06 0.00 0.14 -0.01 0.00 0.22 -0.08 -0.00 -0.20 10 1 0.29 -0.00 -0.07 0.01 0.00 0.06 -0.32 0.00 0.12 11 1 0.27 -0.00 0.14 0.18 -0.00 0.16 -0.01 0.00 0.14 12 1 0.06 -0.00 0.04 0.01 0.00 0.22 0.04 0.00 0.23 13 8 -0.12 -0.00 -0.00 0.03 0.00 0.02 -0.03 -0.00 0.01 14 6 -0.13 -0.00 0.00 0.00 -0.00 0.21 -0.00 0.00 0.01 15 6 0.27 0.00 0.09 0.05 0.00 -0.15 -0.08 -0.00 -0.02 16 8 -0.12 -0.00 0.00 -0.03 -0.00 0.02 0.03 0.00 0.01 17 6 -0.04 0.00 -0.07 -0.03 -0.00 0.10 0.18 -0.00 0.09 18 6 -0.07 0.00 0.05 0.05 -0.00 -0.01 -0.13 0.00 -0.01 19 6 0.07 -0.00 0.06 -0.02 0.00 -0.07 0.10 -0.00 0.13 20 6 -0.08 0.00 -0.09 -0.03 0.00 0.04 -0.21 0.00 -0.11 21 6 -0.04 -0.00 0.08 0.08 -0.00 -0.04 0.11 -0.00 0.05 22 6 0.05 -0.00 -0.02 -0.04 0.00 -0.04 -0.08 0.00 -0.14 23 1 0.06 -0.00 -0.04 -0.01 -0.00 0.22 -0.04 -0.00 0.23 24 1 0.27 -0.00 -0.14 -0.18 0.00 0.16 0.01 -0.00 0.14 25 1 0.29 -0.00 0.07 -0.01 -0.00 0.06 0.32 -0.00 0.12 26 1 0.06 0.00 -0.14 0.01 -0.00 0.22 0.08 0.00 -0.20 27 1 0.28 -0.00 -0.21 -0.22 0.00 0.19 0.10 0.00 -0.19 28 1 -0.14 0.00 -0.00 0.00 0.00 -0.60 -0.00 -0.00 0.14 29 1 -0.14 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.19 67 68 69 A' A' A" Frequencies -- 1622.3758 1636.6134 1636.7735 Red. masses -- 5.6900 5.2855 5.2687 Frc consts -- 8.8240 8.3412 8.3164 IR Inten -- 23.4191 4.7842 19.1526 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.04 -0.02 -0.00 0.02 0.02 0.00 0.00 2 6 -0.20 0.00 0.09 -0.06 -0.00 -0.12 -0.09 -0.00 -0.11 3 6 0.09 -0.00 -0.12 0.04 0.00 0.20 0.05 0.00 0.19 4 6 -0.14 0.00 0.02 -0.13 -0.00 -0.16 -0.14 0.00 -0.15 5 6 0.22 -0.00 -0.10 0.05 0.00 0.09 0.07 -0.00 0.07 6 6 -0.11 0.00 0.10 -0.04 -0.00 -0.19 -0.05 -0.00 -0.18 7 6 0.15 -0.00 0.01 0.14 0.00 0.16 0.15 0.00 0.16 8 1 -0.11 -0.00 -0.20 -0.27 0.00 -0.14 -0.28 0.00 -0.16 9 1 -0.10 -0.00 -0.16 -0.09 0.00 0.23 -0.10 0.00 0.20 10 1 -0.32 0.00 0.14 0.03 0.00 0.11 0.00 0.00 0.12 11 1 0.04 0.00 0.17 0.23 -0.00 0.10 0.23 -0.00 0.11 12 1 0.07 0.00 0.20 0.09 -0.00 -0.26 0.10 -0.00 -0.24 13 8 -0.04 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.06 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 15 6 0.12 0.00 0.04 -0.02 -0.00 -0.02 -0.02 -0.00 0.00 16 8 -0.04 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 17 6 -0.20 0.00 -0.09 -0.06 -0.00 0.12 0.09 0.00 -0.11 18 6 0.15 -0.00 -0.01 0.14 0.00 -0.16 -0.15 -0.00 0.16 19 6 -0.11 0.00 -0.10 -0.04 -0.00 0.19 0.05 0.00 -0.18 20 6 0.22 -0.00 0.10 0.05 0.00 -0.09 -0.07 0.00 0.07 21 6 -0.14 0.00 -0.02 -0.13 -0.00 0.16 0.14 -0.00 -0.15 22 6 0.09 -0.00 0.12 0.04 0.00 -0.20 -0.05 -0.00 0.19 23 1 0.07 0.00 -0.20 0.09 -0.00 0.26 -0.10 0.00 -0.24 24 1 0.04 0.00 -0.17 0.23 -0.00 -0.10 -0.23 0.00 0.11 25 1 -0.32 0.00 -0.14 0.03 0.00 -0.11 -0.00 -0.00 0.12 26 1 -0.10 -0.00 0.16 -0.09 0.00 -0.23 0.10 -0.00 0.20 27 1 -0.11 -0.00 0.20 -0.27 0.00 0.14 0.28 -0.00 -0.16 28 1 -0.06 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.05 29 1 -0.09 0.00 0.00 0.05 0.00 -0.00 -0.00 0.00 -0.06 70 71 72 A' A" A' Frequencies -- 1891.5799 3168.0715 3168.0812 Red. masses -- 1.0661 1.0863 1.0863 Frc consts -- 2.2476 6.4241 6.4241 IR Inten -- 131.5193 0.4918 0.2551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.02 0.00 0.03 -0.02 0.00 0.03 5 6 0.00 -0.00 0.00 -0.02 -0.00 -0.04 -0.02 -0.00 -0.04 6 6 -0.00 0.00 0.00 0.03 -0.00 0.00 0.03 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 8 1 0.00 -0.00 -0.00 0.05 -0.00 -0.07 0.06 -0.00 -0.07 9 1 -0.00 -0.00 -0.00 -0.35 0.00 -0.04 -0.35 0.00 -0.04 10 1 0.00 -0.00 0.00 0.20 0.00 0.44 0.20 0.00 0.44 11 1 0.00 -0.00 0.00 0.21 -0.00 -0.29 0.21 -0.00 -0.29 12 1 0.00 0.00 -0.00 -0.07 0.00 -0.01 -0.07 0.00 -0.01 13 8 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 19 6 -0.00 0.00 -0.00 -0.03 0.00 0.00 0.03 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.02 0.00 -0.04 -0.02 -0.00 0.04 21 6 -0.00 0.00 0.00 0.02 -0.00 0.03 -0.02 0.00 -0.03 22 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 23 1 0.00 0.00 0.00 0.07 -0.00 -0.01 -0.07 0.00 0.01 24 1 0.00 -0.00 -0.00 -0.21 0.00 -0.29 0.21 -0.00 0.29 25 1 0.00 -0.00 -0.00 -0.20 -0.00 0.44 0.20 0.00 -0.44 26 1 -0.00 -0.00 0.00 0.35 -0.00 -0.04 -0.35 0.00 0.04 27 1 0.00 -0.00 0.00 -0.05 0.00 -0.07 0.06 -0.00 0.07 28 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 29 1 1.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 74 75 A' A" A' Frequencies -- 3177.7233 3177.7706 3187.6424 Red. masses -- 1.0896 1.0896 1.0940 Frc consts -- 6.4824 6.4828 6.5492 IR Inten -- 21.5900 2.1718 2.3823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 0.00 0.03 0.02 -0.00 -0.03 0.02 -0.00 -0.02 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.04 6 6 -0.04 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.00 -0.00 7 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 8 1 -0.10 0.00 0.13 0.09 -0.00 -0.12 -0.14 0.00 0.18 9 1 0.48 -0.00 0.05 -0.48 0.00 -0.05 0.26 -0.00 0.02 10 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.20 0.00 0.46 11 1 0.28 -0.00 -0.38 -0.28 0.00 0.39 -0.19 0.00 0.26 12 1 -0.11 0.00 -0.01 0.11 -0.00 0.01 0.14 -0.00 0.01 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 19 6 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.04 21 6 -0.02 0.00 -0.03 -0.02 0.00 -0.03 0.02 -0.00 0.02 22 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 23 1 -0.11 0.00 0.01 -0.11 0.00 0.01 0.14 -0.00 -0.01 24 1 0.28 -0.00 0.38 0.28 -0.00 0.39 -0.19 0.00 -0.26 25 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.20 0.00 -0.46 26 1 0.48 -0.00 -0.05 0.48 -0.00 -0.05 0.26 -0.00 -0.02 27 1 -0.10 0.00 -0.13 -0.09 0.00 -0.12 -0.14 0.00 -0.18 28 1 0.03 0.00 -0.00 0.00 0.00 0.00 0.04 0.00 -0.00 29 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 76 77 78 A" A' A" Frequencies -- 3187.6865 3200.6467 3201.5453 Red. masses -- 1.0941 1.0930 1.0923 Frc consts -- 6.5502 6.5969 6.5967 IR Inten -- 53.2663 18.3832 1.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 4 6 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 -0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 6 6 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.02 -0.00 0.00 7 6 0.01 -0.00 -0.01 0.03 -0.00 -0.04 0.03 -0.00 -0.05 8 1 -0.13 0.00 0.17 -0.38 0.00 0.51 -0.38 0.00 0.52 9 1 0.27 -0.00 0.02 -0.26 0.00 -0.03 -0.25 0.00 -0.03 10 1 0.21 0.00 0.46 -0.04 -0.00 -0.09 -0.04 -0.00 -0.08 11 1 -0.19 0.00 0.26 0.02 -0.00 -0.02 0.01 -0.00 -0.01 12 1 0.14 -0.00 0.01 -0.10 0.00 -0.01 -0.12 0.00 -0.01 13 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.01 0.00 -0.01 0.03 -0.00 0.04 -0.03 0.00 -0.05 19 6 0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 20 6 0.02 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.00 0.01 21 6 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 23 1 -0.14 0.00 0.01 -0.10 0.00 0.01 0.12 -0.00 -0.01 24 1 0.19 -0.00 0.26 0.02 -0.00 0.02 -0.01 0.00 -0.01 25 1 -0.21 -0.00 0.46 -0.04 -0.00 0.09 0.04 0.00 -0.08 26 1 -0.27 0.00 0.02 -0.26 0.00 0.03 0.25 -0.00 -0.03 27 1 0.13 -0.00 0.17 -0.38 0.00 -0.51 0.38 -0.00 0.52 28 1 -0.00 -0.00 -0.00 0.12 0.00 -0.00 0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 79 80 81 A" A' A' Frequencies -- 3205.8647 3205.9154 3268.9931 Red. masses -- 1.0929 1.0929 1.0898 Frc consts -- 6.6177 6.6179 6.8614 IR Inten -- 12.4007 0.4390 0.4223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.06 0.00 -0.01 -0.06 0.00 -0.01 0.00 -0.00 0.00 4 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.00 -0.00 -0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 6 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 8 1 -0.05 0.00 0.07 -0.04 0.00 0.05 0.05 -0.00 -0.08 9 1 -0.06 0.00 -0.01 -0.05 0.00 -0.01 0.01 -0.00 0.00 10 1 -0.03 -0.00 -0.06 -0.03 -0.00 -0.06 0.00 -0.00 0.00 11 1 0.11 -0.00 -0.15 0.11 -0.00 -0.15 -0.00 0.00 0.00 12 1 0.66 -0.00 0.07 0.67 -0.00 0.07 -0.00 0.00 -0.00 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 19 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 0.00 -0.00 0.00 22 6 0.06 -0.00 -0.01 -0.06 0.00 0.01 0.00 -0.00 -0.00 23 1 -0.66 0.00 0.07 0.67 -0.00 -0.07 -0.00 0.00 0.00 24 1 -0.11 0.00 -0.15 0.11 -0.00 0.15 -0.00 0.00 -0.00 25 1 0.03 0.00 -0.06 -0.03 -0.00 0.06 0.00 -0.00 -0.00 26 1 0.06 -0.00 -0.01 -0.05 0.00 0.01 0.01 -0.00 -0.00 27 1 0.05 -0.00 0.07 -0.04 0.00 -0.05 0.05 -0.00 0.08 28 1 0.00 -0.00 -0.00 0.02 0.00 0.00 0.99 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 224.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1297.218349 9048.212816 10345.431163 X 0.000000 1.000000 -0.000002 Y -0.000000 0.000002 1.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06677 0.00957 0.00837 Rotational constants (GHZ): 1.39124 0.19946 0.17445 3 imaginary frequencies ignored. Zero-point vibrational energy 590614.5 (Joules/Mol) 141.16025 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.80 118.00 141.35 286.48 294.04 (Kelvin) 301.98 361.46 544.66 575.93 586.53 587.09 646.01 673.70 722.76 904.72 909.74 920.35 937.90 987.25 995.00 1006.43 1035.14 1090.31 1095.59 1159.84 1168.50 1199.11 1226.26 1229.54 1365.87 1366.73 1393.23 1425.59 1426.34 1455.87 1456.06 1464.86 1465.47 1503.40 1507.18 1576.21 1580.61 1596.49 1628.14 1702.96 1703.52 1734.62 1736.80 1801.44 1819.21 1891.86 1906.13 1939.38 1954.09 1955.20 2107.41 2111.20 2175.65 2195.30 2198.73 2221.52 2224.62 2331.65 2334.24 2354.72 2354.95 2721.56 4558.15 4558.16 4572.04 4572.10 4586.31 4586.37 4605.02 4606.31 4612.52 4612.60 4703.35 Zero-point correction= 0.224953 (Hartree/Particle) Thermal correction to Energy= 0.236447 Thermal correction to Enthalpy= 0.237392 Thermal correction to Gibbs Free Energy= 0.186676 Sum of electronic and zero-point Energies= -729.273875 Sum of electronic and thermal Energies= -729.262381 Sum of electronic and thermal Enthalpies= -729.261436 Sum of electronic and thermal Free Energies= -729.312152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.373 48.281 106.741 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.123 Rotational 0.889 2.981 33.162 Vibrational 146.596 42.319 31.456 Vibration 1 0.598 1.968 4.132 Vibration 2 0.600 1.961 3.842 Vibration 3 0.604 1.950 3.489 Vibration 4 0.637 1.841 2.141 Vibration 5 0.640 1.834 2.093 Vibration 6 0.642 1.826 2.045 Vibration 7 0.663 1.761 1.722 Vibration 8 0.749 1.516 1.045 Vibration 9 0.766 1.469 0.962 Vibration 10 0.772 1.454 0.935 Vibration 11 0.773 1.453 0.934 Vibration 12 0.808 1.363 0.799 Vibration 13 0.825 1.320 0.742 Vibration 14 0.858 1.245 0.652 Q Log10(Q) Ln(Q) Total Bot 0.136540D-85 -85.864740 -197.710869 Total V=0 0.404063D+18 17.606450 40.540348 Vib (Bot) 0.262533-100 -100.580817 -231.595889 Vib (Bot) 1 0.291456D+01 0.464573 1.069720 Vib (Bot) 2 0.251019D+01 0.399707 0.920359 Vib (Bot) 3 0.208969D+01 0.320081 0.737013 Vib (Bot) 4 0.100176D+01 0.000764 0.001758 Vib (Bot) 5 0.974011D+00 -0.011436 -0.026332 Vib (Bot) 6 0.946352D+00 -0.023947 -0.055141 Vib (Bot) 7 0.776410D+00 -0.109909 -0.253074 Vib (Bot) 8 0.478102D+00 -0.320480 -0.737931 Vib (Bot) 9 0.445168D+00 -0.351476 -0.809303 Vib (Bot) 10 0.434752D+00 -0.361758 -0.832980 Vib (Bot) 11 0.434211D+00 -0.362299 -0.834225 Vib (Bot) 12 0.382239D+00 -0.417665 -0.961709 Vib (Bot) 13 0.360758D+00 -0.442784 -1.019549 Vib (Bot) 14 0.326490D+00 -0.486130 -1.119355 Vib (V=0) 0.776913D+03 2.890372 6.655328 Vib (V=0) 1 0.345714D+01 0.538717 1.240442 Vib (V=0) 2 0.305950D+01 0.485651 1.118253 Vib (V=0) 3 0.264867D+01 0.423028 0.974058 Vib (V=0) 4 0.161961D+01 0.209410 0.482184 Vib (V=0) 5 0.159485D+01 0.202720 0.466780 Vib (V=0) 6 0.157032D+01 0.195988 0.451279 Vib (V=0) 7 0.142348D+01 0.153351 0.353104 Vib (V=0) 8 0.119180D+01 0.076202 0.175461 Vib (V=0) 9 0.116946D+01 0.067985 0.156541 Vib (V=0) 10 0.116258D+01 0.065422 0.150640 Vib (V=0) 11 0.116222D+01 0.065289 0.150334 Vib (V=0) 12 0.112937D+01 0.052836 0.121660 Vib (V=0) 13 0.111656D+01 0.047882 0.110252 Vib (V=0) 14 0.109716D+01 0.040269 0.092722 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131847D+09 8.120069 18.697151 Rotational 0.394464D+07 6.596008 15.187869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002882 -0.000000621 -0.000002763 2 6 -0.000000453 0.000000286 0.000001324 3 6 -0.000000005 -0.000000234 -0.000000097 4 6 0.000000206 -0.000000056 0.000000033 5 6 -0.000000457 0.000000465 0.000000072 6 6 0.000000110 -0.000000621 0.000000426 7 6 0.000000023 0.000000223 -0.000000719 8 1 0.000000311 0.000000144 0.000000539 9 1 -0.000000003 -0.000000037 0.000000027 10 1 0.000000047 -0.000000002 0.000000020 11 1 0.000000130 0.000000062 0.000000142 12 1 0.000000110 0.000000056 -0.000000015 13 8 -0.000005396 0.000000017 0.000003016 14 6 -0.000001333 0.000001082 0.000000594 15 6 0.000003976 -0.000000516 -0.000000498 16 8 -0.000005716 -0.000000013 0.000002354 17 6 -0.000001328 0.000000202 -0.000000487 18 6 0.000000569 0.000000275 0.000000410 19 6 -0.000000243 -0.000000654 -0.000000304 20 6 -0.000000357 0.000000474 0.000000278 21 6 0.000000105 -0.000000065 -0.000000177 22 6 0.000000081 -0.000000226 0.000000081 23 1 0.000000079 0.000000053 -0.000000081 24 1 -0.000000033 0.000000047 -0.000000194 25 1 0.000000014 -0.000000005 -0.000000049 26 1 -0.000000022 -0.000000039 -0.000000012 27 1 -0.000000234 0.000000092 -0.000000587 28 1 0.000001077 -0.000000354 -0.000000504 29 1 0.000005862 -0.000000034 -0.000002831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004732 RMS 0.000000669 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02396 -0.00118 -0.00110 0.00454 0.01248 Eigenvalues --- 0.01406 0.01489 0.01522 0.01680 0.01698 Eigenvalues --- 0.01739 0.01772 0.01828 0.02178 0.02197 Eigenvalues --- 0.02301 0.02307 0.02477 0.02480 0.02683 Eigenvalues --- 0.02688 0.02806 0.02812 0.02839 0.02841 Eigenvalues --- 0.03649 0.03756 0.10590 0.10822 0.10884 Eigenvalues --- 0.11017 0.11466 0.11552 0.11835 0.12140 Eigenvalues --- 0.12407 0.12408 0.12758 0.12849 0.18062 Eigenvalues --- 0.18609 0.18941 0.19554 0.19561 0.19655 Eigenvalues --- 0.19805 0.20434 0.20621 0.21820 0.22650 Eigenvalues --- 0.26742 0.27114 0.30477 0.30956 0.31181 Eigenvalues --- 0.33669 0.35511 0.35547 0.35573 0.35617 Eigenvalues --- 0.35821 0.35822 0.36093 0.36384 0.36566 Eigenvalues --- 0.36908 0.38539 0.39480 0.40348 0.41230 Eigenvalues --- 0.41490 0.41563 0.44077 0.45467 0.45571 Eigenvalues --- 0.45739 0.45779 0.49353 0.50290 0.50570 Eigenvalues --- 0.58406 Eigenvectors required to have negative eigenvalues: R20 R15 R2 R18 R16 1 0.69031 -0.69031 0.09768 -0.09768 0.08115 R3 A2 A27 A1 A28 1 -0.08115 0.05030 -0.05030 -0.04346 0.04346 Eigenvalue 2 is -1.18D-03 should be greater than 0.000000 Eigenvector: D4 D42 D3 D43 D2 1 -0.36273 -0.36271 -0.35551 -0.35548 -0.34762 D44 D1 D45 D18 D50 1 -0.34760 -0.34040 -0.34038 -0.03742 -0.03742 Eigenvalue 3 is -1.10D-03 should be greater than 0.000000 Eigenvector: D42 D4 D43 D3 D44 1 0.36112 -0.36110 0.35715 -0.35713 0.33666 D2 D45 D1 D38 D10 1 -0.33664 0.33270 -0.33267 0.08428 -0.08428 Angle between quadratic step and forces= 69.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-09 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79908 0.00000 0.00000 0.00001 0.00001 2.79909 R2 2.44220 -0.00000 0.00000 -0.00001 -0.00001 2.44219 R3 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65363 R4 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R5 2.64730 -0.00000 0.00000 -0.00000 -0.00000 2.64730 R6 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R7 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R8 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R9 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R10 2.63157 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R11 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R12 2.62341 0.00000 0.00000 0.00000 0.00000 2.62341 R13 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R14 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R15 2.26788 0.00000 0.00000 0.00001 0.00001 2.26789 R16 2.65364 0.00000 0.00000 -0.00000 -0.00000 2.65363 R17 2.03090 -0.00000 0.00000 -0.00000 -0.00000 2.03090 R18 2.44220 -0.00000 0.00000 -0.00001 -0.00001 2.44219 R19 2.79908 0.00000 0.00000 0.00001 0.00001 2.79909 R20 2.26788 0.00000 0.00000 0.00001 0.00001 2.26789 R21 2.64730 -0.00000 0.00000 -0.00000 -0.00000 2.64730 R22 2.64726 0.00000 0.00000 0.00000 0.00000 2.64726 R23 2.62341 0.00000 0.00000 0.00000 0.00000 2.62341 R24 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R25 2.63157 -0.00000 0.00000 -0.00000 -0.00000 2.63157 R26 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R27 2.63123 0.00000 0.00000 0.00000 0.00000 2.63123 R28 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R29 2.62294 0.00000 0.00000 0.00000 0.00000 2.62295 R30 2.04702 0.00000 0.00000 0.00000 0.00000 2.04703 R31 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 A1 2.04544 -0.00000 0.00000 -0.00000 -0.00000 2.04544 A2 2.15529 0.00000 0.00000 -0.00000 -0.00000 2.15528 A3 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A4 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A5 2.13581 0.00000 0.00000 0.00000 0.00000 2.13581 A6 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07320 A7 2.10496 0.00000 0.00000 0.00000 0.00000 2.10496 A8 2.07536 -0.00000 0.00000 0.00000 0.00000 2.07536 A9 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A10 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A11 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 A12 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A13 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A14 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A15 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A16 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A17 2.09634 -0.00000 0.00000 0.00000 0.00000 2.09634 A18 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A19 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A20 2.10534 0.00000 0.00000 0.00000 0.00000 2.10535 A21 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A22 1.78423 0.00000 0.00000 0.00002 0.00002 1.78426 A23 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07215 A24 2.10552 0.00000 0.00000 0.00000 0.00000 2.10552 A25 2.10552 0.00000 0.00000 0.00000 0.00000 2.10552 A26 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A27 2.15529 0.00000 0.00000 -0.00000 -0.00000 2.15528 A28 2.04544 -0.00000 0.00000 -0.00000 -0.00000 2.04544 A29 1.78423 0.00000 0.00000 0.00002 0.00002 1.78426 A30 2.13581 0.00000 0.00000 0.00000 0.00000 2.13581 A31 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A32 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07320 A33 2.10354 0.00000 0.00000 0.00000 0.00000 2.10354 A34 2.10534 0.00000 0.00000 0.00000 0.00000 2.10535 A35 2.07431 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A36 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A37 2.08935 -0.00000 0.00000 -0.00000 -0.00000 2.08935 A38 2.09634 -0.00000 0.00000 0.00000 0.00000 2.09634 A39 2.09083 -0.00000 0.00000 -0.00000 -0.00000 2.09083 A40 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A41 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A42 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A43 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A44 2.09086 0.00000 0.00000 0.00000 0.00000 2.09086 A45 2.10496 0.00000 0.00000 0.00000 0.00000 2.10496 A46 2.07536 -0.00000 0.00000 0.00000 0.00000 2.07536 A47 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A48 2.76083 -0.00000 0.00000 -0.00005 -0.00005 2.76079 D1 0.00005 -0.00000 0.00000 0.00005 0.00005 0.00010 D2 -3.14154 0.00000 0.00000 0.00005 0.00005 -3.14149 D3 -3.14154 0.00000 0.00000 0.00006 0.00006 -3.14148 D4 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D10 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D14 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D16 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D27 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D28 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D29 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D31 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D32 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D35 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D38 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D39 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D41 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D42 -0.00005 -0.00000 0.00000 -0.00006 -0.00006 -0.00011 D43 3.14154 -0.00000 0.00000 -0.00006 -0.00006 3.14148 D44 3.14154 -0.00000 0.00000 -0.00005 -0.00005 3.14149 D45 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D46 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D50 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D51 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D53 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D55 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D56 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D57 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D58 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D59 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D60 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D61 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D62 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D64 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D65 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D68 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D69 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D70 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.829887D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4812 -DE/DX = 0.0 ! ! R2 R(1,13) 1.2924 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4042 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4009 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3924 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0832 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3882 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0831 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0815 -DE/DX = 0.0 ! ! R15 R(13,29) 1.2001 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4042 -DE/DX = 0.0 ! ! R17 R(14,28) 1.0747 -DE/DX = 0.0 ! ! R18 R(15,16) 1.2924 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4812 -DE/DX = 0.0 ! ! R20 R(16,29) 1.2001 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4009 -DE/DX = 0.0 ! ! R22 R(17,22) 1.4009 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3882 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0815 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3926 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0831 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3924 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.388 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0832 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0813 -DE/DX = 0.0 ! ! A1 A(2,1,13) 117.1952 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.4887 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8411 -DE/DX = 0.0 ! ! A5 A(1,2,7) 122.373 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.7859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6052 -DE/DX = 0.0 ! ! A8 A(2,3,12) 118.9091 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.4857 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1122 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7977 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0901 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7956 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.1461 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.0583 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.1773 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.1115 -DE/DX = 0.0 ! ! A18 A(7,6,9) 119.7112 -DE/DX = 0.0 ! ! A19 A(2,7,6) 120.5237 -DE/DX = 0.0 ! ! A20 A(2,7,8) 120.6273 -DE/DX = 0.0 ! ! A21 A(6,7,8) 118.849 -DE/DX = 0.0 ! ! A22 A(1,13,29) 102.2291 -DE/DX = 0.0 ! ! A23 A(1,14,15) 118.7255 -DE/DX = 0.0 ! ! A24 A(1,14,28) 120.6372 -DE/DX = 0.0 ! ! A25 A(15,14,28) 120.6372 -DE/DX = 0.0 ! ! A26 A(14,15,16) 119.316 -DE/DX = 0.0 ! ! A27 A(14,15,17) 123.4887 -DE/DX = 0.0 ! ! A28 A(16,15,17) 117.1952 -DE/DX = 0.0 ! ! A29 A(15,16,29) 102.2291 -DE/DX = 0.0 ! ! A30 A(15,17,18) 122.373 -DE/DX = 0.0 ! ! A31 A(15,17,22) 118.8411 -DE/DX = 0.0 ! ! A32 A(18,17,22) 118.7859 -DE/DX = 0.0 ! ! A33 A(17,18,19) 120.5237 -DE/DX = 0.0 ! ! A34 A(17,18,27) 120.6273 -DE/DX = 0.0 ! ! A35 A(19,18,27) 118.849 -DE/DX = 0.0 ! ! A36 A(18,19,20) 120.1773 -DE/DX = 0.0 ! ! A37 A(18,19,26) 119.7112 -DE/DX = 0.0 ! ! A38 A(20,19,26) 120.1115 -DE/DX = 0.0 ! ! A39 A(19,20,21) 119.7956 -DE/DX = 0.0 ! ! A40 A(19,20,25) 120.0583 -DE/DX = 0.0 ! ! A41 A(21,20,25) 120.1461 -DE/DX = 0.0 ! ! A42 A(20,21,22) 120.1122 -DE/DX = 0.0 ! ! A43 A(20,21,24) 120.0901 -DE/DX = 0.0 ! ! A44 A(22,21,24) 119.7977 -DE/DX = 0.0 ! ! A45 A(17,22,21) 120.6052 -DE/DX = 0.0 ! ! A46 A(17,22,23) 118.9091 -DE/DX = 0.0 ! ! A47 A(21,22,23) 120.4857 -DE/DX = 0.0 ! ! A48 A(13,29,16) 158.1842 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -179.9972 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -179.9973 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,13,29) -179.9998 -DE/DX = 0.0 ! ! D6 D(14,1,13,29) 0.0003 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 179.9999 -DE/DX = 0.0 ! ! D8 D(2,1,14,28) 0.0015 -DE/DX = 0.0 ! ! D9 D(13,1,14,15) -0.0002 -DE/DX = 0.0 ! ! D10 D(13,1,14,28) -179.9986 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D14 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D15 D(1,2,7,6) -179.9998 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 0.0005 -DE/DX = 0.0 ! ! D17 D(3,2,7,6) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) -179.9996 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0002 -DE/DX = 0.0 ! ! D20 D(2,3,4,11) -180.0002 -DE/DX = 0.0 ! ! D21 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D22 D(12,3,4,11) -0.0001 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D26 D(11,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0004 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D29 D(10,5,6,7) 180.0003 -DE/DX = 0.0 ! ! D30 D(10,5,6,9) -0.0001 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0004 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 179.9993 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) -180.0001 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.0003 -DE/DX = 0.0 ! ! D35 D(1,13,29,16) -0.0009 -DE/DX = 0.0 ! ! D36 D(1,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D37 D(1,14,15,17) -179.9999 -DE/DX = 0.0 ! ! D38 D(28,14,15,16) 179.9986 -DE/DX = 0.0 ! ! D39 D(28,14,15,17) -0.0015 -DE/DX = 0.0 ! ! D40 D(14,15,16,29) -0.0003 -DE/DX = 0.0 ! ! D41 D(17,15,16,29) 179.9998 -DE/DX = 0.0 ! ! D42 D(14,15,17,18) -0.0027 -DE/DX = 0.0 ! ! D43 D(14,15,17,22) 179.9973 -DE/DX = 0.0 ! ! D44 D(16,15,17,18) 179.9972 -DE/DX = 0.0 ! ! D45 D(16,15,17,22) -0.0028 -DE/DX = 0.0 ! ! D46 D(15,16,29,13) 0.0009 -DE/DX = 0.0 ! ! D47 D(15,17,18,19) 179.9998 -DE/DX = 0.0 ! ! D48 D(15,17,18,27) -0.0005 -DE/DX = 0.0 ! ! D49 D(22,17,18,19) -0.0002 -DE/DX = 0.0 ! ! D50 D(22,17,18,27) 179.9996 -DE/DX = 0.0 ! ! D51 D(15,17,22,21) -180.0001 -DE/DX = 0.0 ! ! D52 D(15,17,22,23) 0.0 -DE/DX = 0.0 ! ! D53 D(18,17,22,21) -0.0001 -DE/DX = 0.0 ! ! D54 D(18,17,22,23) -180.0 -DE/DX = 0.0 ! ! D55 D(17,18,19,20) 0.0004 -DE/DX = 0.0 ! ! D56 D(17,18,19,26) 180.0001 -DE/DX = 0.0 ! ! D57 D(27,18,19,20) -179.9993 -DE/DX = 0.0 ! ! D58 D(27,18,19,26) 0.0003 -DE/DX = 0.0 ! ! D59 D(18,19,20,21) -0.0004 -DE/DX = 0.0 ! ! D60 D(18,19,20,25) -180.0003 -DE/DX = 0.0 ! ! D61 D(26,19,20,21) -180.0 -DE/DX = 0.0 ! ! D62 D(26,19,20,25) 0.0001 -DE/DX = 0.0 ! ! D63 D(19,20,21,22) 0.0001 -DE/DX = 0.0 ! ! D64 D(19,20,21,24) 180.0001 -DE/DX = 0.0 ! ! D65 D(25,20,21,22) -180.0 -DE/DX = 0.0 ! ! D66 D(25,20,21,24) -0.0001 -DE/DX = 0.0 ! ! D67 D(20,21,22,17) 0.0002 -DE/DX = 0.0 ! ! D68 D(20,21,22,23) -180.0 -DE/DX = 0.0 ! ! D69 D(24,21,22,17) 180.0002 -DE/DX = 0.0 ! ! D70 D(24,21,22,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.176552D+01 0.448751D+01 0.149687D+02 x -0.158842D+01 -0.403736D+01 -0.134672D+02 y -0.430717D-01 -0.109477D+00 -0.365177D+00 z 0.769511D+00 0.195590D+01 0.652419D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.261853D+03 0.388026D+02 0.431737D+02 aniso 0.264274D+03 0.391614D+02 0.435730D+02 xx 0.277413D+03 0.411083D+02 0.457392D+02 yx 0.821259D+01 0.121698D+01 0.135407D+01 yy 0.119687D+03 0.177358D+02 0.197338D+02 zx 0.697988D+02 0.103431D+02 0.115083D+02 zy 0.999370D+01 0.148091D+01 0.164774D+01 zz 0.388459D+03 0.575637D+02 0.640482D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00661262 -0.11643492 -0.00210876 6 2.52104260 0.02647018 1.21939252 6 4.67848694 0.14921568 -0.30977698 6 7.06875752 0.28506463 0.76166653 6 7.34346509 0.30055495 3.37847323 6 5.21248120 0.17932352 4.91775341 6 2.82020298 0.04334833 3.84968212 1 1.19334126 -0.04922801 5.08323156 1 5.41496872 0.19073653 6.95451135 1 9.20869961 0.40656532 4.21589305 1 8.72022252 0.37901875 -0.44421345 1 4.45193003 0.13643535 -2.34055181 8 -0.04960833 -0.11961709 -2.44365860 6 -2.27292512 -0.24600737 1.35018552 6 -4.55246423 -0.37555553 -0.00210876 8 -4.49624478 -0.37234701 -2.44365860 6 -7.06689359 -0.51847168 1.21939252 6 -7.36603980 -0.53559900 3.84968212 6 -9.75831884 -0.67155987 4.91775341 6 -11.88931570 -0.79256322 3.37847323 6 -11.61462206 -0.77682767 0.76166653 6 -9.22435204 -0.64096886 -0.30977698 1 -8.99780604 -0.62799654 -2.34055181 1 -13.26609739 -0.87060013 -0.44421345 1 -13.75454993 -0.89857853 4.21589305 1 -9.96079553 -0.68316348 6.95451135 1 -5.73916543 -0.44324535 5.08323156 1 -2.27292692 -0.24597561 3.38108496 1 -2.27292708 -0.24597290 -2.87281196 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.176552D+01 0.448751D+01 0.149687D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.176552D+01 0.448751D+01 0.149687D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.261853D+03 0.388026D+02 0.431737D+02 aniso 0.264274D+03 0.391614D+02 0.435730D+02 xx 0.421669D+03 0.624849D+02 0.695238D+02 yx 0.171974D+02 0.254839D+01 0.283547D+01 yy 0.120068D+03 0.177923D+02 0.197966D+02 zx 0.259965D-03 0.385228D-04 0.428624D-04 zy -0.457818D-02 -0.678416D-03 -0.754840D-03 zz 0.243821D+03 0.361306D+02 0.402007D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\27-M ar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H12O2 C1 enol-enol TS (chloroform) Cs\\0,1\C,0.0034 724357,-0.061615435,0.0011586984\C,0.0012577568,-0.0221335055,1.481839 7707\C,1.2263679153,0.0450831828,2.1578757359\C,1.2669879791,0.0837742 621,3.5447442595\C,0.0844377391,0.0559633726,4.2792820519\C,-1.1393895 437,-0.0107970058,3.6181952547\C,-1.1820775684,-0.0495821529,2.2311470 534\H,-2.1441967606,-0.101316165,1.7399245001\H,-2.0624222779,-0.03269 21037,4.1845120189\H,0.1155046589,0.0861393717,5.3618228553\H,2.221602 7789,0.1356808345,4.0540798669\H,2.1410064492,0.0663724854,1.581462003 4\O,1.1529250418,-0.0313239426,-0.5887781353\C,-1.165560255,-0.1291722 357,-0.7738885265\C,-1.0469561735,-0.1618004491,-2.1727337737\O,0.1284 031268,-0.1290380962,-2.7090559521\C,-2.2078391297,-0.2328269317,-3.08 99503057\C,-3.529026564,-0.2734232747,-2.6259319611\C,-4.5887186916,-0 .3397780392,-3.5202914569\C,-4.3468679481,-0.3666740336,-4.8914335878\ C,-3.0377335841,-0.3267901368,-5.3640018643\C,-1.9768989526,-0.2604295 703,-4.4713779509\H,-0.957863787,-0.2291834007,-4.8317398262\H,-2.8441 287728,-0.3474651714,-6.4295984997\H,-5.1753151867,-0.4184745128,-5.58 76822636\H,-5.6050567168,-0.3705721634,-3.1470726985\H,-3.7414726125,- 0.2536569356,-1.5656842008\H,-2.1324591381,-0.1553739438,-0.3054737909 \H,0.8449810558,-0.0746358868,-1.7478989088\\Version=ES64L-G16RevC.01\ State=1-A'\HF=-729.498828\RMSD=5.139e-09\RMSF=1.376e-06\ZeroPoint=0.22 49532\Thermal=0.2364474\ETot=-729.2623806\HTot=-729.2614364\GTot=-729. 3121524\Dipole=-1.5884183,-0.0430717,0.7695114\DipoleDeriv=2.0764701,0 .117942,1.6150245,0.081786,0.2168153,0.1296235,0.2618131,0.0754007,2.6 389491,-0.020129,0.0002509,-0.0397527,0.0003893,-0.0534319,-0.0234657, -0.0343737,-0.0232456,-0.871049,0.0394996,0.012038,0.2317651,0.0029976 ,-0.1056492,0.0171428,-0.1064751,0.0035821,0.1876836,0.0976203,0.01679 17,0.2546327,0.0137058,-0.1506492,0.0069907,0.13911,0.002361,-0.271969 1,0.0465364,0.0048594,-0.0784664,0.0059096,-0.1265484,0.0011394,-0.039 1229,0.0027193,0.0336328,0.0158864,0.001175,-0.2143306,0.0022175,-0.15 63012,-0.0077127,-0.1752726,-0.0061418,-0.1228622,-0.0480171,-0.003324 7,-0.2039155,0.0040893,-0.1007877,-0.0032567,0.0733842,0.0078513,0.082 5852,-0.0424338,-0.0097451,-0.0874899,-0.0095017,0.1416997,-0.0050125, -0.078323,-0.0046444,0.0860244,-0.046585,-0.0052748,0.1091661,-0.00636 6,0.1573717,0.0003645,0.0683922,-0.0012703,0.0074048,0.0919471,-0.0026 47,-0.0072957,-0.0027753,0.1527523,-0.0076464,-0.0121339,-0.0078404,-0 .1221166,-0.0694744,-0.0118598,-0.1044603,-0.011367,0.1559093,-0.00799 17,-0.0860112,-0.0072532,0.0142576,0.0224865,-0.0035339,0.0608155,-0.0 030138,0.1509752,0.0020309,0.0803442,0.0028096,0.1355352,-1.7066246,-0 .0707906,-0.6357407,-0.0462099,-0.3669944,-0.0475785,0.2837551,-0.0107 411,-1.1912289,-0.9082757,-0.0575748,-1.2499302,-0.0575817,-0.3106906, -0.1191821,-1.2499299,-0.1191854,-2.8910727,1.5062776,0.0468556,-0.190 0862,0.0830228,0.2153401,0.0725657,1.1631248,0.126794,3.2106169,-1.217 3689,-0.0162518,0.6715095,-0.0408242,-0.3657296,-0.0083234,-0.2479868, -0.0451568,-1.6817494,-0.5059665,-0.0293622,-0.419419,-0.0295057,-0.05 46882,-0.0256495,-0.4247976,-0.025872,-0.3839555,0.0954284,0.0128626,0 .1870709,0.0054516,-0.1004188,0.0085396,-0.0902292,-0.002567,-0.061229 2,0.1198782,0.0085923,-0.0928553,0.0075524,-0.1560308,-0.0056124,-0.13 19133,-0.0071821,-0.2271245,0.0954976,0.0089065,-0.0003192,0.007857,-0 .1264221,0.0029589,-0.0396628,0.0013793,-0.0154547,-0.3207816,-0.01193 31,-0.192489,-0.0088458,-0.1517337,0.0002602,-0.0769665,0.0048906,0.14 75173,0.0692472,0.0048237,-0.0828993,0.013856,-0.1055722,0.0037317,0.2 553414,0.0172885,0.1578591,0.0234113,-0.0029559,0.0810771,-0.0034819,0 .1509773,0.002812,0.0615486,0.0020304,0.1346084,0.0748027,-0.0025233,0 .0283337,-0.0030171,0.1562837,-0.0065237,0.0098846,-0.0072627,-0.13039 39,-0.0297835,-0.0102309,-0.1086102,-0.0101011,0.1524376,-0.0084428,-0 .103772,-0.0082482,-0.0000712,-0.0994472,-0.0096012,0.0264969,-0.00851 34,0.1572351,-0.0015301,0.0672708,0.0001032,0.0604036,0.1172206,0.0002 852,0.0482089,0.0000398,0.1421141,-0.0038367,0.0390421,-0.0042057,-0.0 740444,0.0021824,-0.0052172,0.0780756,-0.0052099,0.1843369,0.0015463,0 .0780752,0.0015498,0.125467,0.5204948,0.0174435,0.3158839,0.0174398,0. 2973995,0.0320588,0.315884,0.032057,1.0217763\Polar=277.4125791,8.2125 915,119.6871806,69.7987638,9.9937027,388.4589746\Quadrupole=0.0240514, -10.920141,10.8960896,0.6238203,6.8410153,0.8581443\PG=CS [SG(C1H2),X( C14H10O2)]\NImag=3\\0.68202802,0.01917693,0.19759187,-0.01042219,0.011 20030,0.63122280,-0.10998573,-0.00191377,-0.01742707,0.67544992,-0.001 78230,-0.07405787,-0.00386768,0.02074517,0.15113291,-0.01251757,-0.003 67100,-0.19247382,-0.01249818,0.01205629,0.61985543,0.00834057,-0.0002 7186,-0.01907571,-0.26436926,-0.01037905,-0.09260383,0.69604281,-0.000 59606,0.00234085,-0.00165855,-0.00902729,-0.06787316,-0.00613850,0.021 04123,0.14146787,-0.03121171,-0.00214585,-0.03103199,-0.04202289,-0.00 410924,-0.15800686,-0.04697232,0.01293974,0.69499576,-0.00685124,-0.00 070434,-0.00455575,0.02856583,0.00008657,-0.02862370,-0.13186251,-0.00 377903,-0.03948141,0.71730185,-0.00067958,0.00764018,-0.00022582,-0.00 108255,0.00723663,-0.00208504,-0.00204716,-0.06428116,-0.00878777,0.02 433196,0.13639484,-0.00362307,-0.00018843,0.00606419,-0.07238266,-0.00 384028,-0.02771512,0.02532690,-0.00618802,-0.33354394,0.03636182,0.015 85014,0.67353643,-0.00330125,-0.00011163,-0.00129243,-0.06318871,-0.00 218340,0.00285947,0.03686988,0.00319254,0.07495144,-0.27200178,-0.0069 1209,0.05341398,0.64822490,-0.00005319,-0.00138343,0.00000327,-0.00221 224,-0.00693503,0.00032928,0.00198210,0.00735122,0.00198024,-0.0051672 5,-0.06436036,-0.00109174,0.02050962,0.13940381,0.00089254,0.00009088, 0.00068083,0.00178582,0.00028616,0.00117329,0.02965691,0.00016312,-0.0 3119888,0.11869973,0.00152750,-0.18515625,0.00178130,0.01608275,0.7372 9726,-0.00415558,-0.00033938,0.00511954,0.03409492,0.00168038,0.024120 26,-0.01769743,-0.00122063,-0.02855870,-0.05800388,-0.00195833,0.02590 781,-0.28087638,-0.01170199,-0.11249962,0.71296513,-0.00035109,0.00770 546,0.00023278,0.00287026,0.00838326,-0.00019905,-0.00124698,-0.006407 10,-0.00226467,-0.00313877,0.00801641,0.00258303,-0.00995383,-0.064706 25,-0.00747058,0.02216914,0.13515343,0.00468073,0.00021533,0.00874417, 0.06863172,0.00158624,-0.03538800,-0.02954402,-0.00230418,-0.04816555, -0.01825750,0.00081111,0.06583402,-0.04707818,-0.00484580,-0.17478220, -0.03967788,0.01292636,0.67714300,0.00920185,0.00086601,0.01759291,-0. 25932230,-0.00510370,0.09973610,-0.05734659,-0.00308362,-0.01648655,-0 .01438827,0.00039375,0.02725264,0.02982951,0.00003097,-0.03256741,-0.1 3032782,-0.00367576,-0.03761941,0.70649599,0.00112699,-0.00061795,0.00 004809,-0.00639207,-0.06588748,0.00128468,-0.00202913,0.00847089,0.000 72884,0.00038231,-0.00603774,-0.00012423,-0.00121041,0.00725660,-0.002 16767,-0.00191681,-0.06407676,-0.00867929,0.02388530,0.13990369,0.0273 6251,0.00044031,-0.02526091,0.05154415,-0.00064874,-0.16733108,0.02296 900,0.00231168,0.06054718,0.02681883,-0.00014144,-0.05160277,-0.079013 83,-0.00403116,-0.02486008,0.02819624,-0.00603898,-0.33203003,0.041041 03,0.01605565,0.67762672,-0.00054781,0.00005853,-0.00224129,-0.0189150 5,-0.00124247,-0.01375877,-0.00263579,-0.00024224,0.00423369,0.0002264 5,0.00006261,0.00062600,0.00173932,-0.00022683,0.00029921,0.00292497,- 0.00003573,0.00117840,-0.28087643,-0.01276214,-0.11154046,0.29613710,0 .00010446,-0.00349462,-0.00000137,-0.00050636,0.00285922,-0.00028499,- 0.00026679,0.00620993,-0.00003947,0.00006153,-0.00091380,0.00003044,-0 .00020533,0.00757383,-0.00033867,-0.00086938,0.00455602,-0.00035873,-0 .01274771,-0.03779699,-0.00658180,0.01420528,0.02470500,-0.00052325,0. 00006737,-0.00019349,0.01378057,0.00082018,0.01288734,0.00331259,-0.00 007652,-0.00161347,0.00058464,0.00002883,-0.00071604,0.00110269,-0.000 30648,-0.00553051,-0.03001492,-0.00161035,-0.01059479,-0.11099161,-0.0 0655978,-0.11591229,0.12285531,0.00762736,0.12488111,0.00004153,-0.000 03700,-0.00061128,0.00160883,-0.00025419,-0.00068035,0.00004220,0.0000 1220,-0.00090202,-0.00315341,-0.00050944,-0.00380041,-0.01878815,-0.00 044388,0.01650080,-0.26063777,-0.00569046,0.12313548,0.00489517,0.0000 0503,-0.00252311,0.00084978,0.00021296,0.00031376,0.27488528,0.0000216 3,0.00055741,-0.00001698,-0.00028320,0.00747089,-0.00037004,0.00001538 ,-0.00086307,-0.00003065,-0.00048835,0.00698518,-0.00036111,-0.0012700 1,0.00324057,0.00089789,-0.00570089,-0.03693169,0.00230997,0.00082969, 0.00310826,-0.00052110,0.00019885,-0.00423738,0.00016018,0.00646282,0. 02573853,0.00158221,0.00007099,0.00083850,-0.00176495,-0.00041347,-0.0 0533022,-0.00078164,-0.00002579,-0.00065461,-0.00301022,-0.00032948,-0 .00079611,-0.01441862,-0.00034252,0.01209556,0.12275144,0.00229458,-0. 13516922,0.02833375,0.00071682,-0.01262324,-0.00021566,0.00013892,0.00 127177,-0.13247347,-0.00224734,0.14030698,-0.00008093,0.00004533,0.000 03450,-0.00129712,-0.00001306,0.00005087,-0.00435510,-0.00040111,0.002 55246,0.00567200,0.00080542,0.02785022,-0.06078072,-0.00110702,-0.0078 7553,0.00399336,-0.00077472,-0.02883320,-0.00454105,-0.00053124,-0.002 19397,-0.00001581,-0.00003274,-0.00138068,0.00113018,0.00021591,0.0006 0764,0.05873271,0.00004851,-0.00118493,0.00004123,-0.00001293,-0.00093 677,0.00004126,-0.00038354,0.00732621,-0.00008300,-0.00001257,0.004165 72,0.00068718,-0.00110788,-0.03869597,-0.00825088,0.00004378,0.0040582 5,-0.00154237,-0.00054743,0.00721077,-0.00026159,0.00000850,-0.0001211 4,-0.00006815,0.00019545,-0.00383523,0.00014903,0.00156232,0.02577617, 0.00015311,0.00004594,0.00030156,0.00005551,0.00004148,0.00053150,0.00 320974,-0.00005658,0.00040806,-0.00275583,-0.00054069,-0.01194757,-0.0 0791082,-0.00825221,-0.33535230,0.00179799,-0.00031358,-0.01033480,-0. 00280075,-0.00028597,0.00074279,0.00016245,-0.00000626,-0.00059760,-0. 00015817,0.00011830,0.00081715,0.00852858,0.00916350,0.35556236,0.0001 2258,0.00001173,0.00065390,0.00177301,-0.00022721,0.00029288,0.0033751 4,0.00003545,0.00132718,-0.27442721,-0.01255880,-0.11409754,-0.0188837 9,-0.00128252,-0.01459303,-0.00271021,-0.00028937,0.00396455,0.0001623 1,0.00006198,0.00079914,-0.00003054,0.00004225,-0.00010466,-0.00098031 ,-0.00006517,-0.00074645,0.00109484,0.00020207,0.00013038,0.28983410,- 0.00005021,0.00026455,0.00002958,-0.00020330,0.00761493,-0.00033564,-0 .00078361,0.00333533,-0.00032772,-0.01255667,-0.03805881,-0.00680448,- 0.00045719,0.00333747,-0.00035294,-0.00031041,0.00712986,-0.00006282,0 .00006100,-0.00084686,0.00003334,0.00004184,-0.00115113,0.00002879,-0. 00002301,0.00014549,-0.00002342,0.00018143,-0.00384459,0.00013122,0.01 388321,0.02647310,-0.00166390,-0.00006339,0.00039151,0.00118891,-0.000 29972,-0.00536782,-0.02932211,-0.00155723,-0.01087871,-0.11401826,-0.0 0680137,-0.12072574,0.01628869,0.00088596,0.01206619,0.00317846,-0.000 09428,-0.00115540,0.00076354,0.00003187,-0.00080377,-0.00012045,0.0000 2815,0.00008056,0.00083133,0.00003988,0.00039123,-0.00064173,0.0001002 4,0.00085904,0.12302668,0.00757875,0.12463159,-0.00231061,0.00011999,0 .00249161,-0.01971763,-0.00055370,0.01506110,-0.26287300,-0.00563286,0 .12513593,0.00619931,-0.00000770,-0.00275772,0.00138788,-0.00027905,-0 .00106731,0.00020216,0.00002908,-0.00064769,-0.00312568,-0.00046433,-0 .00388084,-0.00094664,-0.00004067,0.00083670,-0.00000216,0.00004457,0. 00010879,0.00016078,0.00000479,-0.00027623,0.00074375,0.00021081,0.000 35467,0.27687065,0.00003850,-0.00363223,0.00019163,-0.00126677,0.00408 955,0.00085284,-0.00559528,-0.03926863,0.00241473,0.00078532,0.0045718 6,-0.00053750,-0.00028610,0.00761112,-0.00038140,0.00002686,-0.0009537 3,-0.00001764,-0.00044332,0.00583576,-0.00034989,-0.00008662,0.0006218 6,0.00002977,0.00004410,-0.00103801,0.00003376,0.00004492,-0.00014149, -0.00002286,0.00019398,-0.00426279,0.00016430,0.00641975,0.02633486,-0 .00055887,0.00006943,-0.00020265,-0.01161895,-0.00021778,0.01341070,0. 12653729,0.00247111,-0.13660485,0.02691970,0.00065308,-0.01141813,-0.0 0133068,-0.00039201,-0.00503812,-0.00073187,-0.00002106,-0.00064383,-0 .00309507,-0.00031828,-0.00140042,-0.00088223,-0.00003921,0.00048241,0 .00009142,0.00003306,0.00005935,0.00122592,0.00003740,-0.00058365,-0.0 0027513,0.00013905,0.00134083,-0.13615703,-0.00233217,0.14328628,-0.33 918888,-0.00778466,0.11527084,-0.00422634,0.00022825,0.02853698,-0.005 60962,-0.00037493,-0.00512649,0.00118131,0.00010265,0.00127701,-0.0001 0180,-0.00002705,-0.00078068,0.00072206,0.00009155,0.00133404,0.002642 29,-0.00005939,-0.00222917,0.00047544,0.00000229,-0.00056621,0.0000066 9,0.00001743,0.00016764,0.00019428,0.00000211,-0.00005114,0.00002580,0 .00000277,0.00022363,0.00273519,0.00007876,-0.00081453,0.47629045,-0.0 0851640,-0.06831842,0.00192141,0.00083667,0.00913871,-0.00014559,-0.00 018720,0.00030318,-0.00026514,0.00010996,-0.00052010,0.00009839,0.0000 6416,0.00005385,-0.00004627,0.00008200,-0.00067208,-0.00005435,-0.0002 0350,0.00262494,-0.00024904,0.00002817,0.00004409,-0.00001131,0.000015 32,-0.00031596,-0.00001259,0.00000630,0.00010796,-0.00001270,-0.000010 13,0.00010547,0.00000191,0.00013421,0.00023859,-0.00010687,0.01427910, 0.05554021,0.08790138,0.00082470,-0.16895305,0.05130432,0.00076675,-0. 03912959,0.00189198,0.00001604,-0.00191335,0.00154955,0.00010944,0.001 23751,0.00263112,0.00009062,-0.00050757,0.00097090,-0.00006864,-0.0047 0834,-0.00761266,-0.00046523,-0.00333529,0.00040539,0.00002753,0.00046 934,0.00008872,-0.00001573,-0.00103847,0.00010641,-0.00000642,-0.00029 031,-0.00025869,-0.00001746,-0.00015837,0.00125903,-0.00002373,-0.0025 5232,-0.09747905,0.00215257,0.28162191,-0.22621930,-0.00883156,-0.0945 5322,0.00855439,-0.00044733,-0.00982178,0.00156078,0.00009995,0.004471 35,0.00168183,0.00006128,-0.00116831,0.00000986,-0.00001482,-0.0004514 9,-0.00137791,-0.00006893,-0.00131470,-0.00191927,-0.00009059,0.000148 90,-0.00033377,0.00001184,0.00097123,0.00012113,-0.00000082,-0.0001781 5,-0.00004060,-0.00000704,-0.00012860,-0.00010109,0.00000811,0.0000823 4,0.00031839,0.00002524,0.00049051,-0.08173935,-0.00366945,0.01350972, 0.73540716,-0.00751331,-0.06936141,-0.00663839,-0.00092348,0.01309173, -0.00140259,0.00016242,0.00205803,0.00010302,0.00011713,-0.00062292,-0 .00014122,-0.00006507,0.00007351,-0.00006552,-0.00006041,-0.00053784,- 0.00001744,-0.00021296,0.00043326,-0.00006671,-0.00002229,0.00001344,0 .00000475,0.00001380,0.00002291,-0.00002047,-0.00000459,0.00004831,-0. 00001511,-0.00000249,-0.00024901,-0.00001405,0.00001310,0.00001770,0.0 0003666,-0.00443195,0.01871171,0.00141243,0.02394051,0.09857200,-0.045 26145,-0.00466389,-0.17551122,-0.02764365,-0.00211682,-0.02458746,0.00 681434,0.00019711,-0.00080273,0.00092211,-0.00005748,-0.00415617,-0.00 233362,-0.00014110,-0.00169767,-0.00099942,-0.00000494,0.00078628,-0.0 0441667,-0.00024966,-0.00227800,-0.00031733,-0.00004681,-0.00126626,0. 00036912,0.00000149,-0.00047571,-0.00003782,-0.00001144,-0.00032369,-0 .00031441,-0.00002995,-0.00089799,0.00003678,0.00001852,0.00065226,-0. 01501524,0.00026965,0.05143998,-0.06067011,0.01209959,0.64089024,0.042 59447,0.00079542,-0.02807572,-0.00773535,-0.00064662,-0.00394668,0.001 96850,0.00005820,-0.00017274,0.00000284,-0.00000457,-0.00134257,-0.000 87817,-0.00004437,-0.00001805,0.00020653,0.00001371,0.00034650,-0.0015 5446,-0.00004231,0.00107593,0.00053556,0.00003835,0.00001204,0.0000601 5,-0.00000003,-0.00006907,0.00000865,0.00000174,-0.00003713,-0.0000652 2,-0.00000773,-0.00027903,-0.00026631,-0.00002244,0.00000434,-0.009347 02,0.00081655,0.04001890,-0.12692259,-0.00274884,-0.01585677,0.6602330 3,-0.00065152,0.00392364,-0.00242726,-0.00053565,0.00574427,-0.0001699 2,-0.00002294,0.00039959,-0.00009676,-0.00002534,-0.00077901,0.0000490 9,0.00001059,0.00021723,0.00003789,0.00002595,0.00009560,-0.00001263,- 0.00000926,0.00021838,0.00008396,0.00004653,-0.00040932,-0.00000319,-0 .00000628,0.00001471,0.00000658,0.00000466,-0.00005885,0.00000733,0.00 000740,-0.00005799,0.00000065,-0.00002440,0.00029549,-0.00001884,0.000 77605,-0.00299222,0.00039568,-0.00143172,-0.06910449,-0.00614462,0.017 84058,0.19753522,-0.08221358,-0.00459619,-0.04471429,0.00020761,-0.000 00333,0.00533406,-0.00320610,-0.00021855,-0.00296452,-0.00212489,0.000 01774,0.00307340,0.00203969,0.00012048,0.00166127,0.00080208,0.0000057 1,-0.00090042,0.00231066,0.00013337,0.00174625,0.00031937,0.00000907,- 0.00054814,-0.00030294,-0.00000280,0.00036464,0.00007245,0.00001170,0. 00027070,0.00028737,0.00002333,0.00038425,-0.00006777,-0.00002173,-0.0 0041405,0.03849802,0.00033465,-0.04822733,0.03343503,-0.00417066,-0.27 506484,-0.02769550,0.01108918,0.65307445,-0.07133968,-0.00298030,-0.00 911268,0.00490620,0.00021656,0.00044715,-0.00167092,-0.00011484,-0.001 78052,-0.00072917,0.00002270,0.00197068,0.00158427,0.00007645,0.000478 20,0.00055337,0.00000093,-0.00119320,0.00022363,0.00001720,0.00006297, 0.00038787,-0.00000443,-0.00033813,-0.00010541,-0.00000473,-0.00001751 ,0.00008697,0.00000209,0.00005809,0.00007726,0.00000802,0.00014318,0.0 0056898,0.00003170,0.00034132,0.01952633,-0.00255647,-0.10672429,0.000 82175,0.00138701,0.07894260,-0.33310843,-0.00814341,0.09272035,0.45099 662,-0.00302095,-0.00315258,0.00008817,0.00027994,-0.00019052,-0.00010 777,-0.00003315,0.00000227,-0.00006429,-0.00000515,0.00001966,0.000060 34,0.00006251,0.00000020,-0.00000135,0.00001847,-0.00026358,-0.0000598 2,-0.00002517,-0.00016755,-0.00000405,-0.00000147,0.00027191,-0.000011 93,-0.00000034,0.00000067,-0.00000832,0.00000081,0.00007294,-0.0000046 2,-0.00000025,-0.00002759,0.00000073,0.00003980,0.00000822,0.00003100, -0.00055238,0.01193660,-0.00701106,0.00062468,0.01892523,0.00182164,-0 .00741222,-0.06830264,0.00085562,0.01273009,0.05547482,-0.01063355,0.0 0002706,0.01392568,0.00281910,-0.00001282,-0.00490493,0.00127411,0.000 05813,0.00027046,0.00092833,0.00001857,-0.00068026,-0.00004129,-0.0000 2217,-0.00076978,-0.00053212,-0.00003331,-0.00071034,-0.00152840,-0.00 006780,-0.00041176,-0.00022665,-0.00000748,0.00033297,0.00014666,-0.00 000173,-0.00028417,0.00000971,-0.00000655,-0.00018691,-0.00016663,-0.0 0001169,-0.00021506,0.00064503,0.00004318,0.00065346,-0.03172879,-0.00 400586,-0.09018401,0.05041764,0.00067895,-0.03133465,0.12008983,0.0019 5206,-0.17504929,-0.11752540,0.00202747,0.30698113,0.00211787,-0.00004 306,0.00386238,0.00122068,0.00015834,-0.00018399,0.00008642,0.00001478 ,0.00032069,0.00021238,0.00000285,-0.00009427,-0.00006160,-0.00000613, -0.00014729,0.00001443,-0.00000456,0.00001197,-0.00024597,-0.00002281, -0.00026578,0.00004110,0.00000520,0.00003024,0.00002061,0.00000013,-0. 00003485,0.00000279,0.00000016,-0.00001958,-0.00001811,-0.00000331,-0. 00000334,0.00006773,0.00000636,0.00008732,-0.00270583,-0.00024976,-0.0 0558568,0.00644663,-0.00057624,-0.01149227,-0.14595934,-0.00398521,-0. 04102807,-0.06441264,-0.00345817,-0.01916298,0.65267144,0.00006789,0.0 0576977,-0.00012091,0.00012468,-0.00284621,0.00006728,0.00001468,-0.00 006824,0.00000381,0.00000415,0.00007890,-0.00000925,-0.00000442,-0.000 00741,-0.00001080,-0.00000462,0.00013585,-0.00000181,-0.00001945,0.000 14454,-0.00001885,0.00000482,-0.00006828,0.00000424,0.00000188,-0.0000 0582,-0.00000267,0.00000068,-0.00001429,-0.00000125,-0.00000402,0.0000 6202,-0.00000413,0.00000443,-0.00003233,0.00000625,-0.00018629,-0.0002 1021,-0.00014566,-0.00105249,0.01308630,-0.00141275,-0.00411627,-0.074 15080,-0.00384832,-0.00284977,0.00898301,-0.00044447,0.01934088,0.1510 7224,0.00801667,0.00004567,-0.00454467,-0.00144274,0.00001690,-0.00005 803,0.00031632,0.00000367,-0.00040646,-0.00004411,-0.00000727,-0.00012 678,-0.00008402,-0.00000826,-0.00018989,0.00001008,-0.00000188,0.00005 074,-0.00013994,-0.00001386,-0.00016253,0.00001577,0.00000366,0.000044 50,0.00003076,-0.00000005,-0.00005369,-0.00000034,-0.00000048,-0.00003 186,-0.00002960,-0.00000519,-0.00008734,0.00001541,0.00000337,0.000070 34,-0.00321372,-0.00005067,0.00272680,-0.02931413,-0.00212703,-0.02247 426,-0.04593759,-0.00404480,-0.15640727,0.00360435,0.00046786,0.021212 41,-0.03055058,0.01192437,0.64269457,-0.00117347,-0.00001888,0.0013778 8,0.00000301,-0.00000759,-0.00006846,-0.00000912,0.00001187,0.00002651 ,-0.00002619,-0.00000652,0.00000372,0.00002666,0.00000455,0.00004965,- 0.00003983,-0.00000447,-0.00004209,0.00006096,0.00000689,0.00009419,-0 .00003307,0.00000059,0.00005021,-0.00000471,0.00000020,0.00000645,-0.0 0000316,-0.00000003,0.00000263,0.00000454,0.00000068,0.00000720,-0.000 01444,-0.00000190,-0.00001644,0.00054558,0.00003707,0.00031813,-0.0000 6135,0.00002290,0.00162139,-0.03379622,-0.00150766,-0.00671508,0.00375 986,0.00000891,-0.00134345,-0.27612619,-0.00741948,0.03822633,0.647997 60,0.00001414,0.00021938,0.00008602,-0.00000418,0.00014518,-0.00001764 ,0.00001663,-0.00028631,0.00001180,-0.00000276,0.00013844,-0.00000791, 0.00000062,-0.00005378,0.00000105,-0.00000325,0.00004354,-0.00000287,- 0.00000420,-0.00004825,0.00000190,-0.00000016,-0.00001439,0.00000199,0 .00000046,-0.00000530,-0.00000072,0.,-0.00000070,-0.00000021,0.0000001 1,-0.00000760,-0.00000015,-0.00000042,0.00002187,0.00000026,-0.0000055 6,-0.00016671,-0.00000235,-0.00009888,0.00043806,-0.00005765,-0.001768 21,-0.00072934,0.00022505,-0.00013443,0.00262787,-0.00024319,-0.006133 78,-0.06593085,-0.00073051,0.02028786,0.13974960,0.00261261,0.00013542 ,0.00136426,0.00005738,-0.00001263,-0.00041215,0.00020473,0.00001895,0 .00011453,0.00014438,-0.00000226,-0.00016235,-0.00009748,-0.00000485,- 0.00008901,0.00000408,-0.00000103,-0.00000077,-0.00032088,-0.00001474, -0.00011842,0.00002201,0.00000085,-0.00001582,0.00001621,-0.00000033,- 0.00004206,0.00000389,-0.00000016,-0.00001255,-0.00001405,-0.00000100, -0.00002416,0.00003871,0.00000247,0.00005628,-0.00127323,-0.00006622,- 0.00073455,-0.00294418,-0.00024032,-0.00414074,-0.01648469,-0.00016696 ,0.01784856,-0.00672697,-0.00045901,-0.00445580,0.08641840,0.00120162, -0.15048380,-0.00532053,0.01573542,0.73627919,-0.00103068,-0.00006208, -0.00063404,0.00002617,-0.00000384,0.00002127,-0.00003730,-0.00001056, -0.00003969,-0.00002485,0.00000381,0.00003703,0.00002091,-0.00000022,0 .00001618,0.00002973,0.00000201,-0.00000466,0.00000273,-0.00000188,-0. 00000836,0.00001382,0.00000066,-0.00002667,-0.00000392,0.00000009,0.00 000489,0.00000245,0.00000034,0.00000442,0.00000335,0.00000031,0.000004 38,0.00000329,0.00000061,-0.00000131,0.00061565,0.00000465,-0.00114385 ,0.00107527,0.00008144,0.00062954,-0.00098921,-0.00015711,0.00719020,- 0.00373047,-0.00018106,-0.00219477,-0.05363352,-0.00250618,-0.00089631 ,-0.24933264,-0.01096110,-0.13193550,0.72864571,-0.00005002,0.00009238 ,-0.00001894,-0.00000389,0.00013588,-0.00000174,-0.00000920,0.00019900 ,-0.00000779,0.00000290,-0.00009497,0.00000370,-0.00000088,0.00003711, -0.00000128,0.00000158,-0.00002321,0.00000070,-0.00000063,0.00004365,- 0.00000267,0.00000079,-0.00002037,0.00000067,0.00000014,-0.00000295,0. 00000015,0.00000014,-0.00000299,0.,0.,-0.00000158,-0.00000003,0.000000 89,-0.00001262,0.00000068,0.00002239,-0.00026341,-0.00005954,0.0000899 2,-0.00053147,-0.00000506,-0.00014527,0.00771367,0.00023123,-0.0001910 6,-0.00068362,-0.00007660,-0.00369412,0.00815590,0.00114584,-0.0092047 5,-0.06438417,-0.00926458,0.02311984,0.13519214,-0.00017844,-0.0000006 8,0.00034001,0.00001938,-0.00000180,0.00003896,0.00001149,-0.00000574, -0.00003248,0.00000276,0.00000232,-0.00001251,-0.00000870,-0.00000228, -0.00003520,-0.00002066,0.00000005,0.00000980,0.00003781,-0.00000081,- 0.00004344,-0.00002189,0.00000086,0.00004469,0.00000668,0.00000022,-0. 00000487,-0.00000295,-0.00000029,-0.00000939,-0.00000727,-0.00000050,- 0.00000943,0.00000929,0.00000110,0.00001476,-0.00048277,-0.00003294,-0 .00077278,0.00094481,0.00000742,-0.00167325,0.00762901,0.00024874,0.00 556959,-0.00255788,-0.00009111,-0.00024427,-0.04540787,-0.00063851,0.0 5256779,-0.06611973,-0.00662552,-0.21271780,-0.02724997,0.01298412,0.6 6142371,-0.00030170,-0.00000906,0.00043882,-0.00002777,-0.00000404,-0. 00012048,0.00003890,0.00000475,0.00000075,0.00000735,-0.00000163,-0.00 002397,-0.00000692,0.00000035,-0.00000324,-0.00001711,-0.00000255,-0.0 0001395,-0.00002116,0.00000163,0.00001175,-0.00001400,0.00000028,0.000 02434,0.00000316,-0.00000002,-0.00000573,-0.00000111,-0.00000015,-0.00 000493,-0.00000308,-0.00000023,-0.00000582,0.00000689,0.00000045,0.000 01189,-0.00007417,-0.00002520,-0.00083618,0.00031645,0.00000398,-0.000 20851,-0.00066191,0.00010848,0.00298432,-0.00124971,-0.00009732,-0.001 69045,-0.02588804,0.00007347,0.03134799,0.05048586,0.00129689,-0.01619 649,-0.13791551,-0.00293816,0.00080204,0.70030524,0.00004585,0.0002187 2,0.00004074,-0.00000236,-0.00000732,-0.00001061,0.00000872,-0.0000787 8,0.00000441,0.00000152,0.00003206,-0.00000541,-0.00000160,-0.00001789 ,-0.00000152,-0.00000321,0.00003701,-0.00000147,-0.00000230,-0.0000539 0,0.00000081,-0.00000066,-0.00000470,0.00000186,0.00000052,-0.00000010 ,-0.00000086,-0.00000007,-0.00000057,-0.00000054,-0.00000042,-0.000001 14,-0.00000075,0.00000053,0.00000363,0.00000117,-0.00003905,-0.0000041 0,-0.00000965,-0.00004621,0.00007432,-0.00006391,0.00005016,-0.0013765 9,0.00010409,-0.00000630,0.00005087,-0.00005204,0.00010200,-0.00683837 ,0.00047327,0.00005763,0.00731038,-0.00206195,-0.00119239,-0.06433521, -0.00674719,0.02369066,0.13953685,0.00249657,0.00012330,0.00108331,-0. 00005721,-0.00000810,-0.00022382,0.00014919,0.00001037,0.00008496,0.00 009437,-0.00000066,-0.00013432,-0.00007634,-0.00000446,-0.00006996,-0. 00003884,-0.00000247,0.00000292,-0.00013538,-0.00000508,-0.00004108,-0 .00001080,0.00000045,0.00002827,0.00001456,-0.00000005,-0.00002383,-0. 00000175,-0.00000041,-0.00001326,-0.00001294,-0.00000103,-0.00002034,0 .00001472,0.00000128,0.00002951,-0.00135567,-0.00003043,0.00089295,-0. 00209065,-0.00013946,-0.00200506,0.00079934,0.00001655,-0.00196535,0.0 0172136,0.00008475,0.00064332,0.03242165,0.00051624,-0.03622404,-0.062 64301,-0.00392441,-0.04557021,0.06622359,-0.00412357,-0.31811410,0.043 05738,0.01632300,0.68508389,0.00356978,0.00021406,0.00148436,0.0000714 4,-0.00000583,-0.00020597,0.00017850,0.00000678,0.00013241,0.00014701, 0.00000298,-0.00017553,-0.00011370,-0.00000905,-0.00011991,-0.00003673 ,0.00000307,0.00002761,-0.00018141,-0.00001601,-0.00011929,-0.00000438 ,0.00000038,0.00002968,0.00002125,0.00000011,-0.00003277,-0.00000140,- 0.00000070,-0.00001886,-0.00001924,-0.00000128,-0.00002589,0.00002734, 0.00000210,0.00004345,-0.00210694,-0.00006171,0.00087875,-0.00178222,- 0.00015093,-0.00391370,0.00506696,0.00005099,0.00582253,-0.00016067,0. 00002039,0.00021344,0.04310880,-0.00018987,-0.06085688,-0.06347535,-0. 00261342,-0.01165074,0.01432432,0.00247172,0.08323070,-0.30206387,-0.0 0875142,0.02958852,0.65419418,0.00019306,-0.00076977,0.00006694,-0.000 00445,0.00007853,-0.00000999,0.00000374,0.00009792,0.00000144,0.000007 23,-0.00004411,-0.00000598,-0.00000589,0.00003175,-0.00000601,0.000002 17,-0.00009500,0.00000363,-0.00001227,0.00013804,-0.00000867,-0.000000 59,0.00000595,0.00000121,0.00000104,-0.00000335,-0.00000128,-0.0000002 2,0.00000349,-0.00000090,-0.00000065,-0.00000459,-0.00000112,0.0000008 0,0.00000398,0.00000161,-0.00008957,0.00001609,0.00005344,-0.00009504, -0.00063189,-0.00015847,0.00002597,0.00767110,-0.00012826,0.00002757,- 0.00052360,0.00009150,0.00097828,0.00727453,-0.00376486,-0.00262524,-0 .00616488,-0.00036946,0.00129331,0.00820370,0.00294364,-0.00700938,-0. 06443802,-0.00123913,0.02045529,0.13622942,0.00070206,0.00003548,-0.00 050277,-0.00015581,-0.00000797,0.00001453,0.00001893,-0.00000310,-0.00 004731,-0.00001671,0.00000037,-0.00000486,-0.00000156,-0.00000126,-0.0 0001296,-0.00000666,0.00000225,-0.00000060,0.00002137,-0.00000302,-0.0 0000674,-0.00000668,-0.00000024,0.00000687,0.00000195,0.00000011,-0.00 000206,-0.00000093,-0.00000018,-0.00000197,-0.00000226,-0.00000018,-0. 00000770,-0.00000528,-0.00000034,-0.00000108,-0.00016360,0.00001168,0. 00070107,-0.00182328,-0.00007472,-0.00068314,0.00488987,-0.00016578,-0 .00588493,0.00048598,0.00010248,0.00258299,-0.01709788,-0.00201009,-0. 04229599,-0.01208453,-0.00038687,-0.00238855,0.03906530,0.00117270,-0. 00668148,0.09487440,0.00137875,-0.15501650,-0.01365293,0.01551341,0.73 680953,0.00058308,-0.00002686,-0.00127073,-0.00052567,-0.00002268,-0.0 0016441,0.00011341,0.00000338,-0.00017743,-0.00003366,-0.00000623,-0.0 0003573,-0.00000592,0.00000202,-0.00003477,-0.00002026,-0.00000952,-0. 00002619,-0.00004612,0.00000960,-0.00000282,-0.00002718,-0.00000014,0. 00002871,0.00000896,-0.00000031,-0.00001975,-0.00000069,-0.00000010,-0 .00001239,-0.00001042,-0.00000119,-0.00003182,0.00001358,0.00000190,0. 00002862,-0.00023162,-0.00002659,-0.00063982,-0.00537278,-0.00032487,- 0.00102377,0.00862676,-0.00057755,-0.03098493,-0.00176153,-0.00013890, -0.00207675,-0.13340174,-0.00099994,0.06177366,0.01190377,0.00115966,0 .03839696,-0.00812492,-0.00063298,-0.02097218,-0.05575972,-0.00248434, 0.00153905,-0.24855292,-0.01092381,-0.13196317,0.74017577,-0.00010768, 0.00039600,-0.00010381,-0.00002284,-0.00006982,0.00000080,0.00000365,- 0.00008885,-0.00000901,-0.00000926,0.00009737,0.00000037,0.00000598,-0 .00007889,0.00000420,-0.00000815,0.00019904,-0.00000770,0.00001436,-0. 00028641,0.00001161,-0.00000094,-0.00000462,0.00000060,-0.00000032,0.0 0000344,-0.00000005,0.00000028,-0.00000642,0.00000015,0.00000018,-0.00 000209,-0.00000057,0.00000048,-0.00001467,0.00000039,0.00005499,0.0000 0600,-0.00005703,-0.00026233,0.00204007,0.00006837,-0.00025394,0.00234 172,-0.00214287,0.00004860,0.00031318,-0.00024552,-0.00234967,-0.06753 308,-0.00344581,0.00221255,0.00865021,0.00107491,-0.00065928,-0.006382 08,-0.00221435,-0.00369308,0.00711111,0.00151480,-0.00919412,-0.064582 77,-0.00936371,0.02373582,0.14158041,-0.00430411,-0.00022544,-0.001575 51,-0.00016878,0.00000063,0.00020721,-0.00016724,-0.00000859,-0.000159 23,-0.00014921,-0.00000418,0.00016539,0.00011367,0.00001015,0.00012989 ,0.00002499,-0.00000565,-0.00004956,0.00017540,0.00001875,0.00015163,- 0.00000120,-0.00000060,-0.00002538,-0.00002042,-0.00000008,0.00003126, 0.00000180,0.00000071,0.00001760,0.00001934,0.00000148,0.00002431,-0.0 0002439,-0.00000174,-0.00004301,0.00241481,0.00006533,-0.00117256,0.00 131923,0.00016250,0.00614876,-0.01884890,-0.00165585,-0.03131906,0.004 94173,0.00003554,-0.00577144,0.01119263,-0.00547409,-0.28931445,0.0778 5258,0.00265698,-0.00888250,-0.02195750,-0.00225384,-0.05776308,-0.043 75555,-0.00030149,0.06167083,-0.06715476,-0.00676501,-0.21655192,-0.01 199485,0.01314119,0.65075026,-0.00032518,-0.00002606,-0.00004232,0.000 01925,0.00000338,0.00004890,-0.00002322,-0.00000036,-0.00000055,-0.000 00868,-0.00000011,0.00001490,0.00000782,0.00000051,0.00001263,0.000006 42,0.00000080,0.00000117,0.00001817,0.00000010,0.00000940,0.00000302,- 0.00000015,-0.00000733,-0.00000272,-0.00000009,0.00000375,0.00000023,0 .00000013,0.00000288,0.00000276,0.00000010,0.00000433,-0.00000199,-0.0 0000028,-0.00000811,0.00014052,0.00000544,0.00000175,0.00026638,0.0000 2204,0.00044930,-0.00195939,0.00005991,-0.00028051,-0.00072727,-0.0001 3366,-0.00355866,-0.00103732,-0.00012167,0.00318587,0.00133693,-0.0001 6970,0.00044171,0.00035201,0.00003602,-0.00061311,-0.00137738,-0.00045 529,-0.00352227,-0.01634981,-0.00059676,0.00904869,-0.30740124,-0.0083 2354,0.09124698,0.32690114,-0.00002797,0.00029534,-0.00001912,0.000001 46,-0.00003245,0.00000601,-0.00000177,-0.00001477,0.00000021,-0.000001 41,0.00000389,0.00000143,0.00000058,0.00000363,0.00000117,0.00000108,- 0.00001261,0.00000070,0.00000157,0.00002196,0.00000042,0.00000014,0.00 000188,-0.00000064,-0.00000035,0.00000195,0.00000040,0.00000004,-0.000 00098,0.00000032,0.00000014,0.00000321,0.00000031,-0.00000048,-0.00000 040,-0.00000087,0.00001354,0.00000711,0.00002883,0.00000988,0.00001756 ,0.00003634,0.00014148,-0.00363133,0.00007104,-0.00007831,0.00022956,- 0.00012485,0.00059005,0.00413792,-0.00012417,-0.00019060,0.00584737,-0 .00029545,0.00003825,-0.00095335,-0.00002035,-0.00044830,0.00760400,-0 .00040540,-0.00138879,0.00451344,0.00053995,-0.00836074,-0.03938396,0. 00224844,0.00948514,0.02646448,-0.00011444,-0.00002199,-0.00035502,-0. 00002302,0.00000313,0.00011895,-0.00005356,-0.00000192,-0.00000611,-0. 00003382,-0.00000053,0.00003503,0.00001546,0.00000129,0.00002857,0.000 01177,0.00000112,0.00001162,0.00006455,0.00000263,0.00002360,0.0000035 0,-0.00000020,-0.00001089,-0.00000617,0.,0.00001148,-0.00000045,0.0000 0019,0.00000674,0.00000600,0.00000038,0.00000835,-0.00001556,-0.000001 17,-0.00002076,0.00030546,0.00004102,0.00108303,-0.00000444,0.00001820 ,0.00070440,0.00276996,0.00019327,-0.00055477,-0.00148509,-0.00004176, 0.00091918,0.02986598,0.00094580,-0.00531798,-0.00034407,-0.00032701,- 0.00587464,-0.00052893,-0.00001693,-0.00079407,-0.00325889,-0.00039484 ,-0.00226573,-0.02062877,-0.00065015,0.01118941,0.08984561,0.00219225, -0.09196128,-0.09650598,-0.00208164,0.09312617,0.00020637,0.00000890,- 0.00006378,-0.00004443,-0.00000492,-0.00002420,0.00001695,0.00000049,- 0.00001013,0.00000154,0.,-0.00000942,-0.00000455,-0.00000032,-0.000006 98,-0.00000308,-0.00000008,-0.00000072,-0.00000975,-0.00000020,-0.0000 0412,-0.00000264,-0.00000017,0.00000355,0.00000126,-0.00000008,-0.0000 0288,-0.00000018,-0.00000009,-0.00000140,-0.00000135,-0.00000017,-0.00 000367,0.00000116,0.,0.00000307,-0.00009077,-0.00000226,0.00001001,-0. 00047722,-0.00001493,-0.00021575,0.00077859,-0.00000997,-0.00114399,-0 .00006997,-0.00000310,0.00014772,-0.00331684,-0.00051494,-0.00284499,- 0.00119120,-0.00002193,-0.00030917,-0.00521266,-0.00046359,0.00119517, -0.00069304,0.00065673,0.03070557,-0.06892974,0.00003814,0.04884604,0. 00824000,-0.00048457,-0.02546656,0.00106327,0.00023028,0.00060791,0.06 852303,0.00002405,-0.00005729,0.00000200,-0.00000562,0.00006195,-0.000 00426,0.00000186,-0.00000202,-0.00000043,0.00000062,-0.00000454,-0.000 00102,-0.00000052,-0.00000115,-0.00000075,-0.00000039,-0.00000160,-0.0 0000007,-0.00000076,-0.00000764,-0.00000023,-0.00000045,0.00000385,0.0 0000033,0.00000012,0.00000124,-0.00000030,-0.00000006,0.00000101,-0.00 000022,-0.00000020,0.00000042,-0.00000037,0.00000005,0.00000321,0.0000 0030,-0.00001054,-0.00002802,-0.00000010,-0.00002553,-0.00024998,-0.00 001593,0.00005190,0.00026625,-0.00006007,-0.00001595,0.00010523,0.0000 0145,-0.00053890,0.00760177,-0.00032482,-0.00002102,-0.00085038,0.0000 2505,-0.00044258,0.00712340,-0.00010654,-0.00016736,0.00338460,0.00097 671,0.00003597,-0.03752564,-0.00576436,0.00033340,0.00334802,-0.001531 74,0.00021347,-0.00426198,0.00016569,0.00031900,0.02589887,0.00050262, 0.00002468,0.00011196,-0.00005046,-0.00000531,-0.00006096,0.00004104,0 .00000162,-0.00000314,0.00001421,-0.00000007,-0.00002854,-0.00001410,- 0.00000104,-0.00001888,-0.00001237,-0.00000053,-0.00000297,-0.00002538 ,-0.00000108,-0.00000983,-0.00000692,-0.00000009,0.00001100,0.00000439 ,0.,-0.00000560,-0.00000061,-0.00000019,-0.00000510,-0.00000477,-0.000 00042,-0.00000804,0.00000474,0.00000037,0.00000994,-0.00029980,-0.0000 1252,-0.00004660,-0.00061251,-0.00003183,-0.00052089,0.00117382,0.0000 3287,-0.00026620,-0.00033460,-0.00001790,-0.00006235,-0.00374102,-0.00 036076,-0.00026483,-0.00027356,0.00002648,0.00055326,0.00198125,-0.000 07509,0.00135351,-0.00017620,-0.00026158,-0.00617169,0.04876677,-0.005 76748,-0.32675637,0.00518277,-0.00030275,-0.01575626,-0.00002190,0.000 14045,0.00102050,-0.05237047,0.00646149,0.34651689,0.00015207,0.000010 51,0.00007654,-0.00000880,-0.00000055,-0.00002877,0.00001566,0.0000009 0,0.00000057,0.00000788,-0.00000013,-0.00001150,-0.00000531,-0.0000004 1,-0.00000826,-0.00000553,-0.00000015,-0.00000191,-0.00001208,-0.00000 057,-0.00000445,-0.00000261,-0.00000019,0.00000401,0.00000207,-0.00000 003,-0.00000238,-0.00000017,-0.00000009,-0.00000245,-0.00000222,-0.000 00021,-0.00000302,0.00000304,0.00000030,0.00000511,-0.00011395,-0.0000 1020,-0.00010115,-0.00013317,-0.00001269,-0.00020197,0.00006069,0.0000 5716,0.00026535,-0.00012989,-0.00001776,-0.00030805,-0.00022688,0.0000 5261,0.00090371,0.00114536,-0.00019886,0.00170594,0.00834639,0.0003104 3,0.00524794,-0.22144898,-0.01094812,-0.13524665,-0.01733139,-0.001421 36,-0.02098691,-0.00421608,-0.00037495,0.00331992,-0.00075777,-0.00005 148,-0.00100421,0.00119089,0.00020786,0.00020652,0.23241537,0.00001347 ,-0.00005848,0.00000805,-0.00000004,-0.00001432,-0.00000131,0.00000128 ,-0.00000637,0.00000023,0.00000035,0.00000352,-0.00000086,-0.00000033, -0.00000058,-0.00000056,-0.00000035,-0.00000301,-0.00000003,-0.0000005 4,-0.00000072,-0.00000026,-0.00000043,0.00000479,0.00000028,0.00000010 ,0.00000111,-0.00000019,-0.00000005,0.00000046,-0.00000018,-0.00000019 ,0.00000100,-0.00000023,0.00000021,-0.00000097,0.00000034,-0.00001150, 0.00007243,-0.00000561,-0.00001030,0.00004807,-0.00001558,0.00005396,- 0.00118457,0.00004657,-0.00001351,0.00010712,-0.00001429,0.00005252,-0 .00093399,0.00004681,-0.00018268,0.00722553,-0.00025717,-0.00050710,0. 00406961,-0.00029114,-0.01094706,-0.03911147,-0.00904838,-0.00060467,0 .00410611,-0.00065559,-0.00039244,0.00732660,-0.00005566,-0.00001138,- 0.00014388,-0.00002746,0.00018726,-0.00384435,0.00013153,0.01219937,0. 02622530,0.00018611,0.00001243,0.00012691,-0.00000953,-0.00000054,-0.0 0002024,0.00001476,0.00000080,0.00000120,0.00000642,-0.00000014,-0.000 01127,-0.00000508,-0.00000043,-0.00000904,-0.00000927,-0.00000033,-0.0 0000139,-0.00000318,-0.00000020,-0.00000360,-0.00000501,-0.00000008,0. 00000931,0.00000227,0.,-0.00000232,-0.00000074,-0.00000011,-0.00000270 ,-0.00000223,-0.00000020,-0.00000306,0.00000178,0.00000020,0.00000392, -0.00014953,-0.00000755,0.00001454,-0.00011119,-0.00001194,-0.00023088 ,0.00014674,0.00004185,0.00015958,-0.00015051,-0.00000799,0.00003469,0 .00089907,0.00004661,-0.00054151,0.00231272,-0.00023279,-0.00495838,-0 .02538331,-0.00151946,-0.01469919,-0.13521137,-0.00904696,-0.17426854, 0.00961919,0.00057166,0.01111542,0.00266263,-0.00008205,0.00026865,0.0 0049794,0.00003278,0.00033728,-0.00056560,0.00010057,0.00076275,0.1461 7883,0.01002379,0.18143057,0.00042760,0.00002248,0.00022215,-0.0000230 1,-0.00000254,-0.00006942,0.00004215,0.00000173,0.00000656,0.00002189, 0.00000015,-0.00003225,-0.00001769,-0.00000130,-0.00002225,-0.00001013 ,-0.00000029,-0.00000003,-0.00003863,-0.00000188,-0.00002043,-0.000005 98,-0.00000021,0.00001303,0.00000446,-0.00000019,-0.00000964,-0.000000 57,-0.00000019,-0.00000447,-0.00000369,-0.00000038,-0.00000680,0.00000 717,0.00000052,0.00001160,-0.00027764,-0.00001527,-0.00015400,-0.00033 784,-0.00002893,-0.00054190,0.00005920,0.00002265,0.00159622,-0.000759 34,-0.00002949,-0.00043947,-0.00144864,-0.00047027,-0.00418812,-0.0183 9474,-0.00059797,0.00987565,-0.30284401,-0.00828628,0.08930138,-0.0008 2619,-0.00016906,-0.00018311,0.00161834,-0.00019578,0.00077156,0.00043 173,0.00003929,-0.00047292,-0.00006340,0.00004079,0.00006026,-0.000178 70,-0.00001603,-0.00011114,0.00071187,0.00019017,0.00027611,0.32072799 ,0.00001624,0.00001566,0.00000841,-0.00000079,-0.00000594,-0.00000289, 0.00000171,0.00000352,0.00000012,0.00000108,-0.00000335,-0.00000128,-0 .00000076,-0.00000015,-0.00000097,-0.00000024,-0.00000296,0.00000011,- 0.00000162,-0.00000539,-0.00000089,-0.00000058,0.00000785,0.00000034,0 .00000007,0.00000276,-0.00000055,-0.00000006,0.00000110,-0.00000020,-0 .00000019,0.00000123,-0.00000032,0.00000025,0.00000198,0.00000045,-0.0 0001090,0.00000022,-0.00000918,-0.00001432,0.00002172,-0.00002276,-0.0 0003590,0.00055745,0.00007102,-0.00003161,-0.00031795,-0.00001640,-0.0 0044128,0.00746302,-0.00042825,-0.00142138,0.00304790,0.00059980,-0.00 827613,-0.03704095,0.00208426,0.00065617,0.00328710,-0.00025243,-0.000 21694,0.00699757,-0.00030521,0.00003607,-0.00086205,-0.00002378,0.0000 4033,-0.00103817,0.00003341,0.00002608,0.00014757,-0.00001939,0.000169 74,-0.00383633,0.00014674,0.00927103,0.02585719,-0.00001172,-0.0000009 7,-0.00000376,-0.00000381,-0.00000026,-0.00000996,0.00000589,0.0000000 9,-0.00000202,0.00000246,0.00000012,-0.00000271,-0.00000196,-0.0000001 5,-0.00000292,0.00000177,0.00000019,0.00000135,-0.00001067,-0.00000050 ,-0.00000806,-0.00000085,-0.00000021,0.00000111,-0.00000010,-0.0000001 6,-0.00000325,0.00000018,-0.00000001,0.00000033,0.00000047,-0.00000003 ,-0.00000065,0.00000167,0.00000006,0.00000157,0.00001017,-0.00000260,- 0.00011150,0.00000538,-0.00000080,-0.00001555,-0.00059728,-0.00001692, 0.00082079,-0.00051839,-0.00001955,-0.00027046,-0.00310352,-0.00038484 ,-0.00226488,-0.02098126,-0.00063751,0.01072702,0.08968543,0.00209952, -0.09285372,0.03073635,0.00098754,-0.00591293,-0.00001863,-0.00033688, -0.00558026,-0.00059330,-0.00002865,-0.00104515,0.00004289,0.00003271, 0.00012075,0.00146664,0.00004388,-0.00041245,-0.00048970,0.00011602,0. 00123656,-0.09614136,-0.00201900,0.09434560,-0.00029158,-0.00001236,-0 .00064349,0.00002065,0.00000395,0.00001404,-0.00003941,-0.00000089,0.0 0001902,-0.00000864,0.00000012,0.00002630,0.00000536,0.00000147,0.0000 3969,0.00005630,0.00000327,0.00000699,-0.00005756,-0.00000091,0.000030 80,0.00004387,-0.00000209,-0.00006899,-0.00000753,-0.00000030,0.000011 80,0.00000519,0.00000029,0.00001019,0.00000737,0.00000045,0.00001148,- 0.00000365,-0.00000056,-0.00001262,0.00062851,0.00001031,-0.00014741,- 0.00122285,-0.00004240,0.00026659,0.00100838,0.00019968,0.00071009,0.0 0054917,0.00000672,-0.00050777,0.00061123,0.00068931,0.02925591,-0.071 17538,0.00010682,0.05520408,0.00865168,-0.00051730,-0.02547634,-0.0033 9081,-0.00051944,-0.00296314,-0.00094171,-0.00001009,-0.00034117,-0.00 566235,-0.00045216,0.00091392,-0.00004568,0.00001450,0.00155075,0.0001 4521,0.00005301,0.00003463,0.00021932,-0.00001829,-0.00119433,0.001052 78,0.00022529,0.00047465,0.07126754,-0.00000408,-0.00041146,-0.0000073 2,0.00000356,-0.00006833,0.00000413,-0.00000169,-0.00000466,0.00000054 ,-0.00000085,0.00000594,0.00000119,0.00000053,-0.00000465,0.00000195,0 .00000339,-0.00002026,0.00000088,-0.00000166,-0.00001445,0.00000186,-0 .00000042,0.00005014,-0.00000453,-0.00000067,0.00000785,0.00000033,0.0 0000005,0.00000481,0.00000032,0.00000017,0.00000388,0.00000038,-0.0000 0027,0.00000186,-0.00000067,0.00001331,0.00027254,-0.00001070,-0.00007 708,0.00001113,0.00000034,0.00015371,-0.00349062,0.00007487,0.00003281 ,0.00004429,-0.00001096,-0.00004524,0.00290983,0.00091772,0.00009203,- 0.03725255,-0.00549748,0.00031493,0.00457095,-0.00158032,-0.00054090,0 .00756058,-0.00033169,-0.00000893,-0.00091683,0.00002295,-0.00042761,0 .00620210,-0.00009153,-0.00003135,0.00062419,0.00003429,0.00005258,-0. 00115068,0.00002962,0.00002289,-0.00012052,-0.00006693,0.00021115,-0.0 0423688,0.00016094,0.00042119,0.02412119,-0.00033617,0.00000499,0.0002 8114,-0.00000044,0.00000354,0.00006500,-0.00001089,-0.00000066,-0.0000 1311,-0.00001006,-0.00000026,0.00001114,0.00000454,0.00000054,0.000008 87,0.00001178,0.00000107,0.00000210,0.00000260,0.00000072,0.00000874,- 0.00000607,-0.00000200,-0.00001563,-0.00000208,-0.00000022,0.00000267, 0.00000118,-0.00000004,0.00000148,0.00000102,-0.00000004,0.00000096,-0 .00000179,-0.00000023,-0.00000421,-0.00003594,-0.00000623,0.00009170,- 0.00102195,-0.00005148,-0.00037488,-0.00100794,0.00000610,-0.00175368, 0.00046381,0.00002798,0.00039542,0.00171651,-0.00018669,-0.00668954,0. 05465525,-0.00551968,-0.32615778,0.00571704,-0.00032939,-0.01633643,-0 .00376663,-0.00036386,-0.00038713,-0.00029982,0.00002459,0.00045515,0. 00183502,-0.00005448,0.00142093,-0.00016819,-0.00003464,-0.00042089,0. 00001884,0.00002898,-0.00009564,0.00034881,-0.00000506,-0.00083335,-0. 00005477,0.00013966,0.00106827,-0.05536200,0.00648846,0.35033448,-0.01 696383,-0.00013846,0.01480529,-0.00030149,0.00007330,0.00022380,0.0001 0920,0.00000766,-0.00008081,0.00007533,-0.00000387,0.00004438,0.000035 16,0.00000389,0.00013522,0.00052039,0.00003759,-0.00006682,-0.00061497 ,0.00000547,0.00101418,0.00120091,0.00000241,0.00005692,-0.00001929,0. 00000015,0.00001082,0.00005946,-0.00000018,0.00003565,0.00000872,-0.00 000035,-0.00000617,0.00008961,0.00001063,0.00010417,-0.00328773,-0.000 51491,-0.00244754,-0.29712194,-0.00786586,0.11632669,0.00158951,0.0002 3380,0.00093266,0.00217989,-0.00026473,-0.00128574,-0.00083423,0.00006 531,0.00072235,-0.00145298,-0.00010528,-0.00187483,0.00010516,0.000019 50,-0.00012121,0.00000040,-0.00000300,-0.00007013,-0.00009105,-0.00001 054,0.00004480,0.00018629,0.00001526,0.00008824,-0.00003271,0.00000280 ,-0.00000507,0.00001984,0.00000086,0.00002240,0.00000882,-0.00000340,- 0.00000907,0.00000275,0.00000077,0.00000115,-0.00142553,-0.00017403,-0 .00259632,0.31616261,-0.00090297,-0.00363361,0.00106606,0.00009797,-0. 00197814,0.00005994,0.00001052,-0.00013578,0.00000549,-0.00000041,0.00 020160,-0.00000412,-0.00000081,0.00002877,0.00000604,0.00004489,-0.000 46082,0.00000849,-0.00005369,-0.00008041,-0.00001436,-0.00001307,0.001 18433,-0.00012128,-0.00000057,-0.00001583,0.00000119,-0.00000032,0.000 08784,-0.00000013,0.00000017,0.00001342,0.00000027,0.00001029,-0.00010 551,0.00000824,-0.00059972,0.00789988,-0.00033135,-0.00786490,-0.02333 285,0.00224274,0.00099747,-0.00358562,0.00001387,-0.00018004,0.0079140 3,-0.00043120,0.00004064,-0.00197952,0.00009399,-0.00004569,-0.0000825 8,-0.00010793,0.00001220,-0.00046189,0.00001760,0.00000179,0.00002868, -0.00000131,-0.00001415,0.00020117,0.00000031,0.00001243,-0.00013557,0 .00001035,0.00000314,-0.00010582,0.00000715,0.00000033,0.00001345,0.00 000112,-0.00000329,0.00008771,-0.00000055,0.00000150,-0.00001577,0.000 00021,-0.00015892,0.00117748,-0.00015776,0.00860481,0.01869676,-0.0137 7156,-0.00007837,0.01407595,0.00114456,0.00009670,-0.00008141,0.000027 15,0.00000990,0.00019301,0.00017666,0.00000113,-0.00002113,-0.00004258 ,-0.00000108,0.00005191,0.00020788,0.00001958,-0.00004238,-0.00121068, -0.00010357,-0.00213865,-0.00051477,-0.00014424,-0.00344486,-0.0000163 1,0.00000010,0.00001228,0.00003107,-0.00000031,0.00002968,0.00001359,0 .00000106,0.00003272,0.00009188,0.00000776,0.00004603,-0.00561904,-0.0 0045846,-0.00079374,0.11632665,0.00224321,-0.11344330,0.02950955,0.001 15790,-0.00452539,0.00188576,-0.00030415,-0.00627552,-0.00019841,0.000 05722,0.00045271,0.00035001,-0.00001852,-0.00129846,-0.00039590,0.0000 0650,0.00037390,0.00010767,0.00000586,0.00008677,-0.00008747,-0.000005 02,0.00014568,-0.00001972,0.00000595,0.00011573,0.00000722,0.00000763, 0.00016866,0.00000265,0.00000032,0.00002158,-0.00000449,-0.00000038,0. 00008046,0.00002828,0.00000130,-0.00000981,-0.00202461,-0.00013498,-0. 00081158,-0.12420010,-0.00225679,0.12006530,0.03468166,0.00198142,0.02 659097,-0.00662563,-0.00031089,0.00390374,-0.00027181,-0.00000750,-0.0 0015461,0.00021471,-0.00001154,-0.00055842,-0.00072510,-0.00003427,-0. 00015205,-0.00037009,0.00002584,0.00100301,0.00109691,0.00004018,0.000 62760,-0.00018750,-0.00001212,0.00001220,0.00000271,0.00000726,0.00019 451,-0.00002528,0.00000064,0.00003113,0.00002098,0.00000049,0.00002316 ,-0.00014482,-0.00000872,-0.00040288,-0.05662845,-0.00038086,0.0202842 7,-0.01141678,-0.00076208,-0.01591410,-0.05955619,-0.00235642,0.005569 34,-0.00626707,0.00158295,0.01825935,0.00269480,0.00001490,0.00211789, -0.00096009,-0.00005909,0.00000201,0.00066106,0.00006190,0.00080249,0. 00057797,0.00001092,-0.00041801,-0.00018537,-0.00002496,-0.00046156,0. 00087148,0.00006538,0.00086115,-0.00000415,-0.00002155,-0.00109473,0.0 0003800,0.00000377,0.00012065,0.00011540,0.00000557,0.00000536,0.00012 227,0.00000786,0.00003748,0.00000014,-0.00000751,-0.00009535,-0.000208 33,0.00000041,-0.00180493,0.10247857,0.00341560,0.00310284,0.00007147, -0.00055593,0.00371970,0.00025609,-0.00000457,-0.00018692,0.00003718,- 0.00000046,0.00012869,-0.00005247,-0.00006898,0.00002488,-0.00000342,- 0.00000122,-0.00034523,0.00010551,0.00006691,0.00051778,-0.00000111,-0 .00001899,0.00012265,-0.00000458,0.00000053,-0.00004826,0.00001729,-0. 00000304,-0.00002015,0.00000565,0.00000273,0.00002441,0.00000434,-0.00 003016,-0.00019815,-0.00004272,-0.00150172,-0.03358833,0.00236142,-0.0 0076207,-0.00308316,-0.00153699,-0.00379047,0.00285907,0.00175421,0.00 270345,-0.03345807,0.00093059,0.00026005,0.00374381,-0.00006522,-0.000 08586,0.00051246,0.00002906,0.00008907,-0.00034256,0.00006973,0.000045 55,0.00002826,-0.00004896,-0.00003600,0.00012766,-0.00003782,0.0000625 0,-0.00018397,0.00004719,-0.00000009,-0.00019779,-0.00007425,0.0000015 3,0.00002445,0.00000780,0.00000925,-0.00001979,0.00000085,0.00001459,- 0.00004795,0.00000780,-0.00000065,0.00012313,-0.00001391,0.00000041,-0 .00142541,-0.00011625,0.00018802,0.05808597,0.08025648,0.00222192,-0.0 3422965,-0.00526891,-0.00011149,0.00746448,-0.00004496,0.00004163,0.00 143418,-0.00014448,-0.00003587,-0.00099456,-0.00145074,-0.00005555,0.0 0012760,-0.00001473,0.00006460,0.00209459,0.00163225,0.00003934,-0.000 46491,-0.00024406,-0.00001481,-0.00006608,-0.00005728,0.00000720,0.000 30657,-0.00010614,0.00000017,0.00014467,0.00010716,0.00000772,0.000152 02,-0.00120622,-0.00007494,-0.00119057,-0.02165398,0.00068073,0.024350 92,-0.01591410,-0.00153698,-0.03666360,-0.04809616,-0.00039618,0.06025 198,0.06019762,0.00261110,-0.02614071,0.01129054,0.00030241,-0.0018800 5,-0.00100266,-0.00001141,0.00159742,0.00182024,0.00011070,0.00106078, 0.00088068,0.00000313,-0.00117885,-0.00087550,-0.00005440,-0.00059345, 0.00075149,0.00004277,0.00028793,-0.00029139,-0.00004202,-0.00133160,0 .00003665,0.00000442,0.00013496,0.00014262,0.00000633,0.00000362,0.000 28927,0.00001789,0.00018670,0.00016092,-0.00000369,-0.00025420,-0.0018 0493,-0.00011625,-0.00306613,-0.05938968,-0.00370848,0.00845595\\-0.00 000288,0.00000062,0.00000276,0.00000045,-0.00000029,-0.00000132,0.,0.0 0000023,0.00000010,-0.00000021,0.00000006,-0.00000003,0.00000046,-0.00 000046,-0.00000007,-0.00000011,0.00000062,-0.00000043,-0.00000002,-0.0 0000022,0.00000072,-0.00000031,-0.00000014,-0.00000054,0.,0.00000004,- 0.00000003,-0.00000005,0.,-0.00000002,-0.00000013,-0.00000006,-0.00000 014,-0.00000011,-0.00000006,0.00000002,0.00000540,-0.00000002,-0.00000 302,0.00000133,-0.00000108,-0.00000059,-0.00000398,0.00000052,0.000000 50,0.00000572,0.00000001,-0.00000235,0.00000133,-0.00000020,0.00000049 ,-0.00000057,-0.00000027,-0.00000041,0.00000024,0.00000065,0.00000030, 0.00000036,-0.00000047,-0.00000028,-0.00000010,0.00000007,0.00000018,- 0.00000008,0.00000023,-0.00000008,-0.00000008,-0.00000005,0.00000008,0 .00000003,-0.00000005,0.00000019,-0.00000001,0.,0.00000005,0.00000002, 0.00000004,0.00000001,0.00000023,-0.00000009,0.00000059,-0.00000108,0. 00000035,0.00000050,-0.00000586,0.00000003,0.00000283\\\@ The archive entry for this job was punched. Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 2 hours 47 minutes 14.2 seconds. Elapsed time: 0 days 2 hours 47 minutes 48.1 seconds. File lengths (MBytes): RWF= 535 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 27 01:26:43 2024.