Entering Gaussian System, Link 0=g09 Input=009-pentaceno.com Output=009-pentaceno.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-3404.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 3405. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 28-Apr-2014 ****************************************** %chk=009-pentaceno Default route: MaxDisk=10GB ------------------------------- #rhf 4-31g** MP2 opt scf=direct ------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------- Pentaceno MP2|4-31G** --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r2 C 2 r3 1 a3 C 3 r4 2 a4 1 d4 0 C 1 r5 2 a5 3 d5 0 H 1 r6 2 a6 3 d6 0 C 2 r7 1 a7 3 d7 0 C 3 r8 2 a8 1 d8 0 C 4 r9 3 a9 2 d9 0 C 9 r10 4 a10 3 d10 0 C 10 r11 9 a11 4 d11 0 C 11 r12 10 a12 9 d12 0 C 4 r13 3 a13 2 d13 0 H 4 r14 3 a14 2 d14 0 H 9 r15 4 a15 3 d15 0 C 10 r16 9 a16 4 d16 0 C 11 r17 10 a17 9 d17 0 H 12 r18 11 a18 10 d18 0 C 8 r19 3 a19 2 d19 0 C 7 r20 2 a20 1 d20 0 C 19 r21 8 a21 3 d21 0 C 21 r22 19 a22 8 d22 0 C 22 r23 21 a23 19 d23 0 C 23 r24 22 a24 21 d24 0 C 16 r25 10 a25 9 d25 0 C 17 r26 11 a26 10 d26 0 H 7 r27 2 a27 1 d27 0 H 8 r28 3 a28 2 d28 0 H 16 r29 10 a29 9 d29 0 H 17 r30 11 a30 10 d30 0 H 21 r31 19 a31 8 d31 0 H 22 r32 21 a32 19 d32 0 H 23 r33 22 a33 21 d33 0 H 24 r34 23 a34 22 d34 0 H 25 r35 16 a35 10 d35 0 H 26 r36 17 a36 11 d36 0 Variables: r2 1.3985 r3 1.4282 a3 119.61 r4 1.3985 a4 119.61 d4 0. r5 1.3985 a5 120.78 d5 0. r6 1.0971 a6 119.61 d6 180. r7 1.4209 a7 121.21 d7 180. r8 1.4209 a8 119.18 d8 180. r9 2.4564 a9 150.43 d9 0. r10 1.3772 a10 149.95 d10 0. r11 1.4362 a11 120.01 d11 0. r12 1.3772 a12 120.01 d12 0. r13 1.3985 a13 120.78 d13 0. r14 1.0971 a14 119.61 d14 180. r15 1.0971 a15 89.72 d15 180. r16 1.4424 a16 121.43 d16 180. r17 1.4424 a17 118.56 d17 180. r18 1.0971 a18 120.34 d18 180. r19 1.3772 a19 120.8 d19 0. r20 1.3772 a20 120.8 d20 180. r21 1.4424 a21 121.43 d21 180. r22 1.3537 a22 120.75 d22 180. r23 1.4338 a23 120.69 d23 0. r24 1.3537 a24 120.69 d24 0. r25 1.3537 a25 120.75 d25 180. r26 1.3537 a26 120.75 d26 0. r27 1.0971 a27 118.86 d27 0. r28 1.0971 a28 118.86 d28 180. r29 1.0959 a29 118.03 d29 0. r30 1.0959 a30 118.03 d30 180. r31 1.0959 a31 118.03 d31 0. r32 1.0949 a32 120.99 d32 180. r33 1.0949 a33 118.32 d33 180. r34 1.0959 a34 121.22 d34 180. r35 1.0949 a35 120.99 d35 180. r36 1.0949 a36 120.99 d36 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 estimate D2E/DX2 ! ! R2 R(1,5) 1.3985 estimate D2E/DX2 ! ! R3 R(1,6) 1.0971 estimate D2E/DX2 ! ! R4 R(2,3) 1.4282 estimate D2E/DX2 ! ! R5 R(2,7) 1.4209 estimate D2E/DX2 ! ! R6 R(3,4) 1.3985 estimate D2E/DX2 ! ! R7 R(3,8) 1.4209 estimate D2E/DX2 ! ! R8 R(4,13) 1.3985 estimate D2E/DX2 ! ! R9 R(4,14) 1.0971 estimate D2E/DX2 ! ! R10 R(5,12) 1.4209 estimate D2E/DX2 ! ! R11 R(5,13) 1.4282 estimate D2E/DX2 ! ! R12 R(7,20) 1.3772 estimate D2E/DX2 ! ! R13 R(7,27) 1.0971 estimate D2E/DX2 ! ! R14 R(8,19) 1.3772 estimate D2E/DX2 ! ! R15 R(8,28) 1.0971 estimate D2E/DX2 ! ! R16 R(9,10) 1.3772 estimate D2E/DX2 ! ! R17 R(9,13) 1.4208 estimate D2E/DX2 ! ! R18 R(9,15) 1.0971 estimate D2E/DX2 ! ! R19 R(10,11) 1.4362 estimate D2E/DX2 ! ! R20 R(10,16) 1.4424 estimate D2E/DX2 ! ! R21 R(11,12) 1.3772 estimate D2E/DX2 ! ! R22 R(11,17) 1.4424 estimate D2E/DX2 ! ! R23 R(12,18) 1.0971 estimate D2E/DX2 ! ! R24 R(16,25) 1.3537 estimate D2E/DX2 ! ! R25 R(16,29) 1.0959 estimate D2E/DX2 ! ! R26 R(17,26) 1.3537 estimate D2E/DX2 ! ! R27 R(17,30) 1.0959 estimate D2E/DX2 ! ! R28 R(19,20) 1.4357 estimate D2E/DX2 ! ! R29 R(19,21) 1.4424 estimate D2E/DX2 ! ! R30 R(20,24) 1.4426 estimate D2E/DX2 ! ! R31 R(21,22) 1.3537 estimate D2E/DX2 ! ! R32 R(21,31) 1.0959 estimate D2E/DX2 ! ! R33 R(22,23) 1.4338 estimate D2E/DX2 ! ! R34 R(22,32) 1.0949 estimate D2E/DX2 ! ! R35 R(23,24) 1.3537 estimate D2E/DX2 ! ! R36 R(23,33) 1.0949 estimate D2E/DX2 ! ! R37 R(24,34) 1.0959 estimate D2E/DX2 ! ! R38 R(25,26) 1.4335 estimate D2E/DX2 ! ! R39 R(25,35) 1.0949 estimate D2E/DX2 ! ! R40 R(26,36) 1.0949 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.78 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.61 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.61 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.61 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.21 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.18 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.61 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.18 estimate D2E/DX2 ! ! A9 A(4,3,8) 121.21 estimate D2E/DX2 ! ! A10 A(3,4,13) 120.78 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.61 estimate D2E/DX2 ! ! A12 A(13,4,14) 119.61 estimate D2E/DX2 ! ! A13 A(1,5,12) 121.204 estimate D2E/DX2 ! ! A14 A(1,5,13) 119.61 estimate D2E/DX2 ! ! A15 A(12,5,13) 119.186 estimate D2E/DX2 ! ! A16 A(2,7,20) 120.8 estimate D2E/DX2 ! ! A17 A(2,7,27) 118.86 estimate D2E/DX2 ! ! A18 A(20,7,27) 120.34 estimate D2E/DX2 ! ! A19 A(3,8,19) 120.8 estimate D2E/DX2 ! ! A20 A(3,8,28) 118.86 estimate D2E/DX2 ! ! A21 A(19,8,28) 120.34 estimate D2E/DX2 ! ! A22 A(10,9,13) 120.8113 estimate D2E/DX2 ! ! A23 A(10,9,15) 120.33 estimate D2E/DX2 ! ! A24 A(13,9,15) 118.8587 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.01 estimate D2E/DX2 ! ! A26 A(9,10,16) 121.43 estimate D2E/DX2 ! ! A27 A(11,10,16) 118.56 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.01 estimate D2E/DX2 ! ! A29 A(10,11,17) 118.56 estimate D2E/DX2 ! ! A30 A(12,11,17) 121.43 estimate D2E/DX2 ! ! A31 A(5,12,11) 120.804 estimate D2E/DX2 ! ! A32 A(5,12,18) 118.856 estimate D2E/DX2 ! ! A33 A(11,12,18) 120.34 estimate D2E/DX2 ! ! A34 A(4,13,5) 119.61 estimate D2E/DX2 ! ! A35 A(4,13,9) 121.2113 estimate D2E/DX2 ! ! A36 A(5,13,9) 119.1787 estimate D2E/DX2 ! ! A37 A(10,16,25) 120.75 estimate D2E/DX2 ! ! A38 A(10,16,29) 118.03 estimate D2E/DX2 ! ! A39 A(25,16,29) 121.22 estimate D2E/DX2 ! ! A40 A(11,17,26) 120.75 estimate D2E/DX2 ! ! A41 A(11,17,30) 118.03 estimate D2E/DX2 ! ! A42 A(26,17,30) 121.22 estimate D2E/DX2 ! ! A43 A(8,19,20) 120.02 estimate D2E/DX2 ! ! A44 A(8,19,21) 121.43 estimate D2E/DX2 ! ! A45 A(20,19,21) 118.55 estimate D2E/DX2 ! ! A46 A(7,20,19) 120.02 estimate D2E/DX2 ! ! A47 A(7,20,24) 121.3782 estimate D2E/DX2 ! ! A48 A(19,20,24) 118.6018 estimate D2E/DX2 ! ! A49 A(19,21,22) 120.75 estimate D2E/DX2 ! ! A50 A(19,21,31) 118.03 estimate D2E/DX2 ! ! A51 A(22,21,31) 121.22 estimate D2E/DX2 ! ! A52 A(21,22,23) 120.69 estimate D2E/DX2 ! ! A53 A(21,22,32) 120.99 estimate D2E/DX2 ! ! A54 A(23,22,32) 118.32 estimate D2E/DX2 ! ! A55 A(22,23,24) 120.69 estimate D2E/DX2 ! ! A56 A(22,23,33) 118.32 estimate D2E/DX2 ! ! A57 A(24,23,33) 120.99 estimate D2E/DX2 ! ! A58 A(20,24,23) 120.7182 estimate D2E/DX2 ! ! A59 A(20,24,34) 118.0618 estimate D2E/DX2 ! ! A60 A(23,24,34) 121.22 estimate D2E/DX2 ! ! A61 A(16,25,26) 120.69 estimate D2E/DX2 ! ! A62 A(16,25,35) 120.99 estimate D2E/DX2 ! ! A63 A(26,25,35) 118.32 estimate D2E/DX2 ! ! A64 A(17,26,25) 120.69 estimate D2E/DX2 ! ! A65 A(17,26,36) 120.99 estimate D2E/DX2 ! ! A66 A(25,26,36) 118.32 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,12) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,13) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,5,12) 0.0 estimate D2E/DX2 ! ! D8 D(6,1,5,13) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,7,27) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,7,20) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,7,27) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D19 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,14) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,8,19) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,8,28) 180.0 estimate D2E/DX2 ! ! D23 D(4,3,8,19) 180.0 estimate D2E/DX2 ! ! D24 D(4,3,8,28) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,13,5) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,13,9) 180.0 estimate D2E/DX2 ! ! D27 D(14,4,13,5) 180.0 estimate D2E/DX2 ! ! D28 D(14,4,13,9) 0.0 estimate D2E/DX2 ! ! D29 D(1,5,12,11) 180.0 estimate D2E/DX2 ! ! D30 D(1,5,12,18) 0.0 estimate D2E/DX2 ! ! D31 D(13,5,12,11) 0.0 estimate D2E/DX2 ! ! D32 D(13,5,12,18) 180.0 estimate D2E/DX2 ! ! D33 D(1,5,13,4) 0.0 estimate D2E/DX2 ! ! D34 D(1,5,13,9) 180.0 estimate D2E/DX2 ! ! D35 D(12,5,13,4) 180.0 estimate D2E/DX2 ! ! D36 D(12,5,13,9) 0.0 estimate D2E/DX2 ! ! D37 D(2,7,20,19) 0.0 estimate D2E/DX2 ! ! D38 D(2,7,20,24) 180.0 estimate D2E/DX2 ! ! D39 D(27,7,20,19) 180.0 estimate D2E/DX2 ! ! D40 D(27,7,20,24) 0.0 estimate D2E/DX2 ! ! D41 D(3,8,19,20) 0.0 estimate D2E/DX2 ! ! D42 D(3,8,19,21) 180.0 estimate D2E/DX2 ! ! D43 D(28,8,19,20) 180.0 estimate D2E/DX2 ! ! D44 D(28,8,19,21) 0.0 estimate D2E/DX2 ! ! D45 D(13,9,10,11) 0.0 estimate D2E/DX2 ! ! D46 D(13,9,10,16) 180.0 estimate D2E/DX2 ! ! D47 D(15,9,10,11) 180.0 estimate D2E/DX2 ! ! D48 D(15,9,10,16) 0.0 estimate D2E/DX2 ! ! D49 D(10,9,13,4) 180.0 estimate D2E/DX2 ! ! D50 D(10,9,13,5) 0.0 estimate D2E/DX2 ! ! D51 D(15,9,13,4) 0.0 estimate D2E/DX2 ! ! D52 D(15,9,13,5) 180.0 estimate D2E/DX2 ! ! D53 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D54 D(9,10,11,17) 180.0 estimate D2E/DX2 ! ! D55 D(16,10,11,12) 180.0 estimate D2E/DX2 ! ! D56 D(16,10,11,17) 0.0 estimate D2E/DX2 ! ! D57 D(9,10,16,25) 180.0 estimate D2E/DX2 ! ! D58 D(9,10,16,29) 0.0 estimate D2E/DX2 ! ! D59 D(11,10,16,25) 0.0 estimate D2E/DX2 ! ! D60 D(11,10,16,29) 180.0 estimate D2E/DX2 ! ! D61 D(10,11,12,5) 0.0 estimate D2E/DX2 ! ! D62 D(10,11,12,18) 180.0 estimate D2E/DX2 ! ! D63 D(17,11,12,5) 180.0 estimate D2E/DX2 ! ! D64 D(17,11,12,18) 0.0 estimate D2E/DX2 ! ! D65 D(10,11,17,26) 0.0 estimate D2E/DX2 ! ! D66 D(10,11,17,30) 180.0 estimate D2E/DX2 ! ! D67 D(12,11,17,26) 180.0 estimate D2E/DX2 ! ! D68 D(12,11,17,30) 0.0 estimate D2E/DX2 ! ! D69 D(10,16,25,26) 0.0 estimate D2E/DX2 ! ! D70 D(10,16,25,35) 180.0 estimate D2E/DX2 ! ! D71 D(29,16,25,26) 180.0 estimate D2E/DX2 ! ! D72 D(29,16,25,35) 0.0 estimate D2E/DX2 ! ! D73 D(11,17,26,25) 0.0 estimate D2E/DX2 ! ! D74 D(11,17,26,36) 180.0 estimate D2E/DX2 ! ! D75 D(30,17,26,25) 180.0 estimate D2E/DX2 ! ! D76 D(30,17,26,36) 0.0 estimate D2E/DX2 ! ! D77 D(8,19,20,7) 0.0 estimate D2E/DX2 ! ! D78 D(8,19,20,24) 180.0 estimate D2E/DX2 ! ! D79 D(21,19,20,7) 180.0 estimate D2E/DX2 ! ! D80 D(21,19,20,24) 0.0 estimate D2E/DX2 ! ! D81 D(8,19,21,22) 180.0 estimate D2E/DX2 ! ! D82 D(8,19,21,31) 0.0 estimate D2E/DX2 ! ! D83 D(20,19,21,22) 0.0 estimate D2E/DX2 ! ! D84 D(20,19,21,31) 180.0 estimate D2E/DX2 ! ! D85 D(7,20,24,23) 180.0 estimate D2E/DX2 ! ! D86 D(7,20,24,34) 0.0 estimate D2E/DX2 ! ! D87 D(19,20,24,23) 0.0 estimate D2E/DX2 ! ! D88 D(19,20,24,34) 180.0 estimate D2E/DX2 ! ! D89 D(19,21,22,23) 0.0 estimate D2E/DX2 ! ! D90 D(19,21,22,32) 180.0 estimate D2E/DX2 ! ! D91 D(31,21,22,23) 180.0 estimate D2E/DX2 ! ! D92 D(31,21,22,32) 0.0 estimate D2E/DX2 ! ! D93 D(21,22,23,24) 0.0 estimate D2E/DX2 ! ! D94 D(21,22,23,33) 180.0 estimate D2E/DX2 ! ! D95 D(32,22,23,24) 180.0 estimate D2E/DX2 ! ! D96 D(32,22,23,33) 0.0 estimate D2E/DX2 ! ! D97 D(22,23,24,20) 0.0 estimate D2E/DX2 ! ! D98 D(22,23,24,34) 180.0 estimate D2E/DX2 ! ! D99 D(33,23,24,20) 180.0 estimate D2E/DX2 ! ! D100 D(33,23,24,34) 0.0 estimate D2E/DX2 ! ! D101 D(16,25,26,17) 0.0 estimate D2E/DX2 ! ! D102 D(16,25,26,36) 180.0 estimate D2E/DX2 ! ! D103 D(35,25,26,17) 180.0 estimate D2E/DX2 ! ! D104 D(35,25,26,36) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 216 maximum allowed number of steps= 216. 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 1.398500 3 6 0 1.241690 0.000000 2.104165 4 6 0 2.443195 0.000000 1.388492 5 6 0 1.201505 0.000000 -0.715673 6 1 0 -0.953828 0.000000 -0.542070 7 6 0 -1.215259 0.000000 2.134777 8 6 0 1.231026 0.000000 3.525024 9 6 0 3.658377 0.000000 -0.746276 10 6 0 3.648762 0.000000 -2.123442 11 6 0 2.400118 0.000000 -2.833059 12 6 0 1.212021 0.000000 -2.136564 13 6 0 2.443195 0.000000 -0.010008 14 1 0 3.397023 0.000000 1.930562 15 1 0 4.609163 0.000000 -0.198887 16 6 0 4.874250 0.000000 -2.884165 17 6 0 2.426550 0.000000 -4.275217 18 1 0 0.255086 0.000000 -2.673132 19 6 0 0.042807 0.000000 4.221312 20 6 0 -1.205404 0.000000 3.511941 21 6 0 0.016124 0.000000 5.663465 22 6 0 -1.159860 0.000000 6.333962 23 6 0 -2.406294 0.000000 5.625313 24 6 0 -2.431573 0.000000 4.271850 25 6 0 4.848734 0.000000 -4.237625 26 6 0 3.602416 0.000000 -4.945920 27 1 0 -2.166045 0.000000 1.587388 28 1 0 2.187867 0.000000 4.061759 29 1 0 5.821985 0.000000 -2.333898 30 1 0 1.468797 0.000000 -4.807858 31 1 0 0.973784 0.000000 6.196273 32 1 0 -1.184700 0.000000 7.428581 33 1 0 -3.334214 0.000000 6.206494 34 1 0 -3.379213 0.000000 3.721417 35 1 0 5.776553 0.000000 -4.818967 36 1 0 3.627065 0.000000 -6.040542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398500 0.000000 3 C 2.443215 1.428200 0.000000 4 C 2.810180 2.443215 1.398500 0.000000 5 C 1.398500 2.431736 2.820123 2.443215 0.000000 6 H 1.097100 2.162314 3.438438 3.907280 2.162314 7 C 2.456446 1.420900 2.457139 3.733795 3.737086 8 C 3.733795 2.457139 1.420900 2.456446 4.240800 9 C 3.733718 4.240729 3.737029 2.456400 2.457062 10 C 4.221667 5.071247 4.864839 3.713095 2.823275 11 C 3.713057 4.864839 5.071305 4.221771 2.433105 12 C 2.456400 3.737068 4.240833 3.733874 1.420931 13 C 2.443215 2.820123 2.431736 1.398500 1.428200 14 H 3.907280 3.438438 2.162314 1.097100 3.438438 15 H 4.613452 4.878117 4.079697 2.685366 3.446621 16 C 5.663631 6.488415 6.170812 4.915854 4.265139 17 C 4.915854 6.170835 6.488483 5.663734 3.764451 18 H 2.685275 4.079615 4.878109 4.613525 2.174249 19 C 4.221529 2.823137 2.433030 3.713049 5.071134 20 C 3.713049 2.433030 2.823137 4.221529 4.864764 21 C 5.663488 4.264996 3.764390 4.915900 6.488338 22 C 6.439282 5.069918 4.864014 6.118797 7.434608 23 C 6.118366 4.863764 5.070136 6.439581 7.295500 24 C 4.915409 3.764131 4.265175 5.663666 6.170465 25 C 6.439541 7.434792 7.295825 6.118808 5.070150 26 C 6.118784 7.295825 7.434831 6.439609 4.864089 27 H 2.685433 2.174265 3.446695 4.613529 4.079765 28 H 4.613529 3.446695 2.174265 2.685433 4.878192 29 H 6.272367 6.915656 6.377735 5.027167 4.895660 30 H 5.027212 6.377793 6.915752 6.272496 4.100905 31 H 6.272325 4.895598 4.100869 5.027318 6.915696 32 H 7.522455 6.145355 5.851220 7.045871 8.486627 33 H 7.045392 5.850965 6.145568 7.522739 8.275817 34 H 5.026731 4.100612 4.895737 6.272397 6.377361 35 H 7.522699 8.486781 8.276155 7.045837 6.145574 36 H 7.045832 8.276168 8.486829 7.522772 5.851289 6 7 8 9 10 6 H 0.000000 7 C 2.689583 0.000000 8 C 4.616800 2.813734 0.000000 9 C 4.616724 5.661518 4.912844 0.000000 10 C 4.866681 6.464606 6.144154 1.377200 0.000000 11 C 4.061722 6.144131 6.464674 2.436777 1.436200 12 C 2.689482 4.912844 5.661621 2.813816 2.436777 13 C 3.438438 4.240800 3.737086 1.420830 2.433104 14 H 5.004380 4.616800 2.689583 2.689566 4.061813 15 H 5.573567 6.274542 5.027855 1.097100 2.150879 16 C 6.281075 7.891254 7.372299 2.459454 1.442400 17 C 5.036203 7.372299 7.891327 3.737757 2.474660 18 H 2.450081 5.027713 6.274520 3.910903 3.437906 19 C 4.866528 2.436465 1.377200 6.144044 7.297864 20 C 4.061810 1.377200 2.436465 6.464424 7.437774 21 C 6.280882 3.737371 2.459454 7.372299 8.592554 22 C 6.879119 4.199551 3.688694 8.564180 9.728851 23 C 6.336109 3.688145 4.200156 8.796442 9.833968 24 C 5.035628 2.458964 3.737965 7.891076 8.824412 25 C 6.879452 8.796562 8.564259 3.688694 2.430987 26 C 6.336659 8.564243 8.796612 4.200017 2.822858 27 H 2.450318 1.097100 3.910821 6.274542 6.897988 28 H 5.573642 3.910821 1.097100 5.027882 6.355386 29 H 7.008730 8.336177 7.443378 2.683606 2.183389 30 H 4.905717 7.443408 8.336274 4.614186 3.458083 31 H 7.008634 4.613855 2.683606 7.443522 8.739175 32 H 7.973994 5.293892 4.590586 9.501772 10.705302 33 H 7.156071 4.590082 5.294497 9.860900 10.869673 34 H 4.905080 2.683305 4.614420 8.335943 9.140832 35 H 7.974326 9.861033 9.501790 4.590586 3.434144 36 H 7.156660 9.501786 9.861089 5.294359 3.917160 11 12 13 14 15 11 C 0.000000 12 C 1.377200 0.000000 13 C 2.823380 2.457241 0.000000 14 H 4.866817 4.616899 2.162314 0.000000 15 H 3.437840 3.910904 2.174188 2.450273 0.000000 16 C 2.474660 3.737757 3.764413 5.036248 2.698331 17 C 1.442400 2.459454 4.265242 6.281203 4.623880 18 H 2.150985 1.097100 3.446745 5.573667 5.007981 19 C 7.437814 6.464492 4.864764 4.061810 6.355294 20 C 7.297864 6.144067 5.071134 4.866528 6.897785 21 C 8.824645 7.891174 6.170816 5.036372 7.447361 22 C 9.834009 8.796343 7.295750 6.336807 8.715489 23 C 9.728601 8.563816 7.434675 6.879657 9.118002 24 C 8.592146 7.371808 6.488272 6.281255 8.340231 25 C 2.822858 4.200017 4.864089 6.336718 4.045837 26 C 2.430987 3.688694 5.070209 6.879548 4.852614 27 H 6.355328 5.027837 4.878192 5.573642 7.006726 28 H 6.898085 6.274670 4.079765 2.450318 4.900590 29 H 3.458083 4.614186 4.100815 4.905717 2.455445 30 H 2.183389 2.683606 4.895796 7.008877 5.577142 31 H 9.141295 8.336242 6.377860 4.905954 7.356226 32 H 10.869783 9.860845 8.276124 7.156843 9.578471 33 H 10.704956 9.501309 8.486657 7.974531 10.204222 34 H 8.738525 7.442806 6.915487 7.008890 8.898479 35 H 3.917160 5.294359 5.851270 7.156697 4.765285 36 H 3.434144 4.590586 6.145640 7.974423 5.923635 16 17 18 19 20 16 C 0.000000 17 C 2.815362 0.000000 18 H 4.623982 2.698505 0.000000 19 C 8.592476 8.824582 6.897711 0.000000 20 C 8.824532 8.592492 6.355168 1.435701 0.000000 21 C 9.831753 10.226806 8.340021 1.442400 2.474103 22 C 11.017457 11.198974 9.117556 2.430987 2.822389 23 C 11.198997 11.017118 8.714766 2.822998 2.430736 24 C 10.226612 9.831262 7.446537 2.474897 1.442551 25 C 1.353700 2.422477 4.852756 9.728851 9.834041 26 C 2.422477 1.353700 4.046008 9.834071 9.728851 27 H 8.340295 7.447285 4.900398 3.437526 2.150985 28 H 7.447316 8.340392 7.006739 2.150985 3.437526 29 H 1.095900 3.911228 5.577225 8.738974 9.141008 30 H 3.911228 1.095900 2.455636 9.141081 8.739016 31 H 9.882712 10.571785 8.898476 2.183389 3.457527 32 H 11.960919 12.248266 10.203802 3.434144 3.916694 33 H 12.248223 11.960463 9.577622 3.917298 3.434013 34 H 10.571346 9.881955 7.355160 3.458340 2.183879 35 H 2.134856 3.393845 5.923783 10.705255 10.869763 36 H 3.393845 2.134856 4.765469 10.869800 10.705265 21 22 23 24 25 21 C 0.000000 22 C 1.353700 0.000000 23 C 2.422718 1.433800 0.000000 24 C 2.815638 2.422718 1.353700 0.000000 25 C 11.017518 12.159838 12.243896 11.198840 0.000000 26 C 11.199131 12.243979 12.159588 11.017091 1.433524 27 H 4.623447 4.852049 4.045067 2.697562 9.117998 28 H 2.698505 4.046008 4.852939 4.624215 8.715502 29 H 9.882603 11.130047 11.447865 10.571524 2.138082 30 H 10.571607 11.447707 11.129573 9.882002 3.427703 31 H 1.095900 2.138082 3.427962 3.911504 11.130205 32 H 2.134856 1.094900 2.178087 3.394060 13.134027 33 H 3.394060 2.178087 1.094900 2.134856 13.268016 34 H 3.911504 3.427962 2.138082 1.095900 11.447509 35 H 11.960934 13.133989 13.268081 12.248113 1.094900 36 H 12.248375 13.268120 13.133683 11.960457 2.177840 26 27 28 29 30 26 C 0.000000 27 H 8.715460 0.000000 28 H 9.118071 5.007899 0.000000 29 H 3.427703 8.898601 7.356034 0.000000 30 H 2.138082 7.356034 8.898717 5.007068 0.000000 31 H 11.448064 5.576768 2.455636 9.811670 11.015259 32 H 13.268185 5.923054 4.765469 12.016639 12.520842 33 H 13.133666 4.764532 5.923957 12.520953 12.016025 34 H 11.129504 2.454762 5.577473 11.014939 9.810796 35 H 2.177840 10.204226 9.578411 2.485485 4.307770 36 H 1.094900 9.578384 10.204302 4.307770 2.485485 31 32 33 34 35 31 H 0.000000 32 H 2.485485 0.000000 33 H 4.308010 2.472631 0.000000 34 H 5.007344 4.308010 2.485485 0.000000 35 H 12.016743 14.087635 14.302687 12.520631 0.000000 36 H 12.521164 14.302809 14.087204 12.015980 2.472355 36 36 H 0.000000 Stoichiometry C22H14 Framework group CS[SG(C22H14)] Deg. of freedom 69 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000039 -1.404913 0.000000 2 6 0 -1.215907 -0.713923 0.000000 3 6 0 -1.215907 0.714277 0.000000 4 6 0 -0.000039 1.405267 0.000000 5 6 0 1.215829 -0.713923 0.000000 6 1 0 -0.000039 -2.502013 0.000000 7 6 0 -2.456484 -1.406690 0.000000 8 6 0 -2.456484 1.407043 0.000000 9 6 0 2.456361 1.406981 0.000000 10 6 0 3.648931 0.718173 0.000000 11 6 0 3.648931 -0.718027 0.000000 12 6 0 2.456361 -1.406835 0.000000 13 6 0 1.215829 0.714277 0.000000 14 1 0 -0.000039 2.502367 0.000000 15 1 0 2.450233 2.504064 0.000000 16 6 0 4.915815 1.407754 0.000000 17 6 0 4.915815 -1.407608 0.000000 18 1 0 2.450042 -2.503917 0.000000 19 6 0 -3.648934 0.718027 0.000000 20 6 0 -3.648934 -0.717674 0.000000 21 6 0 -4.915938 1.407387 0.000000 22 6 0 -6.079920 0.716265 0.000000 23 6 0 -6.079670 -0.717535 0.000000 24 6 0 -4.915447 -1.408251 0.000000 25 6 0 6.079918 0.716835 0.000000 26 6 0 6.079918 -0.716689 0.000000 27 1 0 -2.450356 -2.503773 0.000000 28 1 0 -2.450356 2.504126 0.000000 29 1 0 4.905678 2.503607 0.000000 30 1 0 4.905678 -2.503461 0.000000 31 1 0 -4.905992 2.503242 0.000000 32 1 0 -7.043864 1.235512 0.000000 33 1 0 -7.043433 -1.237119 0.000000 34 1 0 -4.905118 -2.504102 0.000000 35 1 0 7.043771 1.236251 0.000000 36 1 0 7.043771 -1.236104 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3274115 0.1187694 0.1090153 Standard basis: 4-31G** (6D, 7F) There are 298 symmetry adapted basis functions of A' symmetry. There are 102 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 400 basis functions, 670 primitive gaussians, 400 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1498.6796834297 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 400 RedAO= T NBF= 298 102 NBsUse= 400 1.00D-06 NBFU= 298 102 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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') (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -840.446673488 A.U. after 15 cycles Convg = 0.3659D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 23 400 NBasis= 400 NAE= 73 NBE= 73 NFC= 22 NFV= 0 NROrb= 378 NOA= 51 NOB= 51 NVA= 327 NVB= 327 Disk-based method using ON**2 memory for 51 occupieds at a time. Estimated scratch disk usage= 3824859744 words. Actual scratch disk usage= 3789270112 words. JobTyp=1 Pass 1: I= 23 to 73 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1510998582D+00 E2= -0.3890998420D+00 alpha-beta T2 = 0.7629868803D+00 E2= -0.2101429418D+01 beta-beta T2 = 0.1510998582D+00 E2= -0.3890998420D+00 ANorm= 0.1437075710D+01 E2 = -0.2879629102D+01 EUMP2 = -0.84332630258988D+03 IDoAtm=111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.75D-03 Max=1.07D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.94D-04 Max=3.06D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.58D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=9.62D-05 Max=4.78D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.47D-05 Max=1.66D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.05D-05 Max=4.68D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.72D-06 Max=1.81D-04 LinEq1: Iter= 7 NonCon= 1 RMS=9.13D-07 Max=5.09D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-07 Max=5.46D-06 LinEq1: Iter= 9 NonCon= 1 RMS=3.92D-08 Max=1.42D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.19D-08 Max=3.46D-07 LinEq1: Iter= 11 NonCon= 1 RMS=3.61D-09 Max=2.04D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-09 Max=9.45D-08 LinEq1: Iter= 13 NonCon= 1 RMS=6.31D-10 Max=2.07D-08 LinEq1: Iter= 14 NonCon= 1 RMS=2.03D-10 Max=1.41D-08 LinEq1: Iter= 15 NonCon= 1 RMS=8.99D-11 Max=5.61D-09 LinEq1: Iter= 16 NonCon= 1 RMS=3.94D-11 Max=3.13D-09 LinEq1: Iter= 17 NonCon= 1 RMS=1.60D-11 Max=1.08D-09 LinEq1: Iter= 18 NonCon= 0 RMS=7.30D-12 Max=2.67D-10 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.22878 -11.22869 -11.22842 -11.22838 -11.22791 Alpha occ. eigenvalues -- -11.22776 -11.22753 -11.22750 -11.22358 -11.22357 Alpha occ. eigenvalues -- -11.22336 -11.22336 -11.22333 -11.22332 -11.22271 Alpha occ. eigenvalues -- -11.22270 -11.22251 -11.22250 -11.22116 -11.22115 Alpha occ. eigenvalues -- -11.22050 -11.22048 -1.18915 -1.16974 -1.13982 Alpha occ. eigenvalues -- -1.09939 -1.06663 -1.05098 -1.04785 -1.01764 Alpha occ. eigenvalues -- -0.99768 -0.97750 -0.93161 -0.89873 -0.84054 Alpha occ. eigenvalues -- -0.83824 -0.81612 -0.80288 -0.79870 -0.77369 Alpha occ. eigenvalues -- -0.70543 -0.70086 -0.69848 -0.66247 -0.65270 Alpha occ. eigenvalues -- -0.64044 -0.62430 -0.61892 -0.61601 -0.59700 Alpha occ. eigenvalues -- -0.58420 -0.57765 -0.56751 -0.56636 -0.55485 Alpha occ. eigenvalues -- -0.55087 -0.55048 -0.52583 -0.52542 -0.50115 Alpha occ. eigenvalues -- -0.49397 -0.48546 -0.47263 -0.47019 -0.46542 Alpha occ. eigenvalues -- -0.43132 -0.41365 -0.38730 -0.36697 -0.34328 Alpha occ. eigenvalues -- -0.29583 -0.28431 -0.21668 Alpha virt. eigenvalues -- 0.03044 0.10406 0.11680 0.16585 0.19638 Alpha virt. eigenvalues -- 0.20288 0.21561 0.24124 0.24151 0.24166 Alpha virt. eigenvalues -- 0.26132 0.26515 0.27934 0.28169 0.29222 Alpha virt. eigenvalues -- 0.30256 0.31965 0.32289 0.32762 0.33842 Alpha virt. eigenvalues -- 0.34369 0.36222 0.38647 0.39201 0.42174 Alpha virt. eigenvalues -- 0.43406 0.45057 0.45252 0.46934 0.47043 Alpha virt. eigenvalues -- 0.48449 0.49746 0.50967 0.51186 0.52005 Alpha virt. eigenvalues -- 0.53390 0.53894 0.54065 0.56961 0.61667 Alpha virt. eigenvalues -- 0.63667 0.69208 0.70390 0.72013 0.73386 Alpha virt. eigenvalues -- 0.73469 0.75524 0.77279 0.77481 0.79129 Alpha virt. eigenvalues -- 0.80236 0.81349 0.81906 0.82064 0.82355 Alpha virt. eigenvalues -- 0.82445 0.82713 0.83215 0.84419 0.85133 Alpha virt. eigenvalues -- 0.85450 0.86547 0.86598 0.87037 0.87097 Alpha virt. eigenvalues -- 0.87327 0.87978 0.88135 0.88190 0.88620 Alpha virt. eigenvalues -- 0.88855 0.89660 0.90310 0.91337 0.91748 Alpha virt. eigenvalues -- 0.91912 0.91960 0.95247 0.95794 0.96251 Alpha virt. eigenvalues -- 0.96779 0.98776 1.00647 1.01679 1.03170 Alpha virt. eigenvalues -- 1.07396 1.07856 1.07979 1.09662 1.09924 Alpha virt. eigenvalues -- 1.10521 1.10797 1.11196 1.11578 1.12456 Alpha virt. eigenvalues -- 1.12526 1.12540 1.13723 1.13994 1.16065 Alpha virt. eigenvalues -- 1.16730 1.16917 1.18323 1.18378 1.18851 Alpha virt. eigenvalues -- 1.19459 1.25307 1.25390 1.28340 1.28837 Alpha virt. eigenvalues -- 1.29097 1.30121 1.30766 1.31577 1.32796 Alpha virt. eigenvalues -- 1.34309 1.35170 1.35625 1.35793 1.37246 Alpha virt. eigenvalues -- 1.39565 1.40518 1.41654 1.46244 1.46564 Alpha virt. eigenvalues -- 1.47620 1.47744 1.48210 1.49916 1.50021 Alpha virt. eigenvalues -- 1.50715 1.51068 1.51435 1.53507 1.53620 Alpha virt. eigenvalues -- 1.54038 1.58292 1.59423 1.59980 1.60570 Alpha virt. eigenvalues -- 1.62247 1.62289 1.62625 1.63155 1.63159 Alpha virt. eigenvalues -- 1.66212 1.66288 1.68546 1.69062 1.69072 Alpha virt. eigenvalues -- 1.69195 1.71782 1.73495 1.75074 1.75084 Alpha virt. eigenvalues -- 1.77335 1.80090 1.81658 1.86726 1.86947 Alpha virt. eigenvalues -- 1.89118 1.91824 1.93541 1.94397 1.94873 Alpha virt. eigenvalues -- 1.95885 2.03559 2.05414 2.05855 2.08296 Alpha virt. eigenvalues -- 2.08318 2.09203 2.11641 2.12091 2.13014 Alpha virt. eigenvalues -- 2.13165 2.13421 2.15024 2.17098 2.18719 Alpha virt. eigenvalues -- 2.19617 2.19623 2.20645 2.21082 2.22426 Alpha virt. eigenvalues -- 2.23269 2.23507 2.25205 2.25636 2.26338 Alpha virt. eigenvalues -- 2.27747 2.27996 2.29918 2.31288 2.31323 Alpha virt. eigenvalues -- 2.32524 2.33277 2.33362 2.33797 2.34555 Alpha virt. eigenvalues -- 2.34993 2.37260 2.39080 2.40895 2.42572 Alpha virt. eigenvalues -- 2.43379 2.46842 2.47117 2.48326 2.51824 Alpha virt. eigenvalues -- 2.53382 2.55395 2.55785 2.56019 2.57371 Alpha virt. eigenvalues -- 2.61514 2.61584 2.62137 2.62521 2.62541 Alpha virt. eigenvalues -- 2.63233 2.63403 2.66406 2.67817 2.69130 Alpha virt. eigenvalues -- 2.69319 2.69546 2.70090 2.71244 2.72279 Alpha virt. eigenvalues -- 2.72839 2.73612 2.74079 2.77179 2.78021 Alpha virt. eigenvalues -- 2.80562 2.81177 2.81448 2.83036 2.83740 Alpha virt. eigenvalues -- 2.84376 2.85452 2.86298 2.89679 2.90085 Alpha virt. eigenvalues -- 2.90557 2.93179 2.93665 2.93896 2.94556 Alpha virt. eigenvalues -- 2.95075 2.95442 2.95537 2.96065 2.98448 Alpha virt. eigenvalues -- 2.98672 3.00002 3.00864 3.01081 3.05753 Alpha virt. eigenvalues -- 3.05783 3.06263 3.09623 3.09710 3.10345 Alpha virt. eigenvalues -- 3.10916 3.13261 3.16887 3.20198 3.20341 Alpha virt. eigenvalues -- 3.22001 3.24831 3.25486 3.27270 3.28196 Alpha virt. eigenvalues -- 3.28494 3.34105 3.34186 3.40688 3.41272 Alpha virt. eigenvalues -- 3.45338 3.46705 3.47581 3.52990 3.53196 Alpha virt. eigenvalues -- 3.57707 3.57721 3.60730 3.60741 3.62317 Alpha virt. eigenvalues -- 3.64062 3.67530 3.70477 3.72239 3.76774 Alpha virt. eigenvalues -- 3.79223 3.80256 3.81423 3.84517 3.84940 Alpha virt. eigenvalues -- 3.94401 4.09032 4.17681 4.24846 4.25842 Alpha virt. eigenvalues -- 4.36589 4.36629 4.37225 4.38534 4.41296 Alpha virt. eigenvalues -- 4.41569 4.42061 4.42114 4.43710 4.46645 Alpha virt. eigenvalues -- 4.51013 4.55564 4.62963 4.68181 4.71596 Alpha virt. eigenvalues -- 4.76981 4.79594 4.85202 4.91712 5.08652 Alpha virt. eigenvalues -- 5.24695 5.36751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845061 0.534495 -0.036839 -0.036044 0.534526 0.391297 2 C 0.534495 4.770926 0.509931 -0.036837 -0.053227 -0.028056 3 C -0.036839 0.509931 4.770867 0.534504 -0.016176 0.001926 4 C -0.036044 -0.036837 0.534504 4.845065 -0.036835 0.000252 5 C 0.534526 -0.053227 -0.016176 -0.036835 4.770917 -0.028056 6 H 0.391297 -0.028056 0.001926 0.000252 -0.028056 0.514712 7 C -0.047386 0.485249 -0.035625 0.004178 0.001823 -0.001611 8 C 0.004179 -0.035629 0.485242 -0.047386 -0.000025 -0.000102 9 C 0.004179 -0.000025 0.001823 -0.047391 -0.035633 -0.000102 10 C -0.000047 0.000020 -0.000094 0.001654 -0.015334 0.000013 11 C 0.001655 -0.000094 0.000020 -0.000047 -0.053855 -0.000031 12 C -0.047389 0.001822 -0.000025 0.004177 0.485203 -0.001612 13 C -0.036837 -0.016174 -0.053224 0.534530 0.509922 0.001926 14 H 0.000252 0.001926 -0.028055 0.391295 0.001926 0.000011 15 H -0.000098 0.000011 -0.000030 -0.001324 0.001869 0.000001 16 C -0.000001 0.000000 0.000000 -0.000052 0.000012 0.000000 17 C -0.000052 0.000000 0.000000 -0.000001 0.002070 -0.000004 18 H -0.001325 -0.000030 0.000011 -0.000098 -0.029641 0.003300 19 C -0.000047 -0.015341 -0.053857 0.001655 0.000020 0.000013 20 C 0.001657 -0.053869 -0.015344 -0.000047 -0.000094 -0.000031 21 C -0.000001 0.000012 0.002070 -0.000052 0.000000 0.000000 22 C 0.000000 0.000021 -0.000099 0.000001 0.000000 0.000000 23 C 0.000001 -0.000099 0.000021 0.000000 0.000000 0.000000 24 C -0.000052 0.002073 0.000013 -0.000001 0.000000 -0.000004 25 C 0.000000 0.000000 0.000000 0.000001 0.000021 0.000000 26 C 0.000001 0.000000 0.000000 0.000000 -0.000099 0.000000 27 H -0.001323 -0.029635 0.001868 -0.000098 -0.000030 0.003300 28 H -0.000098 0.001868 -0.029631 -0.001323 0.000011 0.000001 29 H 0.000000 0.000000 0.000000 -0.000004 0.000007 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000007 -0.000001 -0.000004 0.000000 0.000000 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 34 H -0.000004 0.000000 0.000007 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 8 9 10 11 12 1 C -0.047386 0.004179 0.004179 -0.000047 0.001655 -0.047389 2 C 0.485249 -0.035629 -0.000025 0.000020 -0.000094 0.001822 3 C -0.035625 0.485242 0.001823 -0.000094 0.000020 -0.000025 4 C 0.004178 -0.047386 -0.047391 0.001654 -0.000047 0.004177 5 C 0.001823 -0.000025 -0.035633 -0.015334 -0.053855 0.485203 6 H -0.001611 -0.000102 -0.000102 0.000013 -0.000031 -0.001612 7 C 4.844505 -0.035145 -0.000001 0.000000 0.000001 -0.000050 8 C -0.035145 4.844531 -0.000050 0.000001 0.000000 -0.000001 9 C -0.000001 -0.000050 4.844522 0.584418 -0.038631 -0.035133 10 C 0.000000 0.000001 0.584418 4.780268 0.493706 -0.038633 11 C 0.000001 0.000000 -0.038631 0.493706 4.780270 0.584416 12 C -0.000050 -0.000001 -0.035133 -0.038633 0.584416 4.844515 13 C -0.000025 0.001822 0.485222 -0.053851 -0.015329 -0.035620 14 H -0.000102 -0.001610 -0.001610 -0.000031 0.000013 -0.000102 15 H 0.000000 -0.000004 0.391732 -0.026979 0.002003 0.000240 16 C 0.000000 0.000000 -0.047179 0.445923 -0.036000 0.003824 17 C 0.000000 0.000000 0.003824 -0.036000 0.445915 -0.047181 18 H -0.000004 0.000000 0.000240 0.002002 -0.026968 0.391735 19 C -0.038626 0.584403 0.000001 0.000000 0.000000 0.000000 20 C 0.584376 -0.038641 0.000000 0.000000 0.000000 0.000001 21 C 0.003827 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-0.000098 -0.000001 -0.000052 -0.001325 2 C -0.016174 0.001926 0.000011 0.000000 0.000000 -0.000030 3 C -0.053224 -0.028055 -0.000030 0.000000 0.000000 0.000011 4 C 0.534530 0.391295 -0.001324 -0.000052 -0.000001 -0.000098 5 C 0.509922 0.001926 0.001869 0.000012 0.002070 -0.029641 6 H 0.001926 0.000011 0.000001 0.000000 -0.000004 0.003300 7 C -0.000025 -0.000102 0.000000 0.000000 0.000000 -0.000004 8 C 0.001822 -0.001610 -0.000004 0.000000 0.000000 0.000000 9 C 0.485222 -0.001610 0.391732 -0.047179 0.003824 0.000240 10 C -0.053851 -0.000031 -0.026979 0.445923 -0.036000 0.002002 11 C -0.015329 0.000013 0.002003 -0.036000 0.445915 -0.026968 12 C -0.035620 -0.000102 0.000240 0.003824 -0.047181 0.391735 13 C 4.770830 -0.028055 -0.029640 0.002069 0.000012 0.001868 14 H -0.028055 0.514708 0.003300 -0.000004 0.000000 0.000001 15 H -0.029640 0.003300 0.514987 -0.001972 -0.000100 0.000011 16 C 0.002069 -0.000004 -0.001972 4.814300 -0.023681 -0.000100 17 C 0.000012 0.000000 -0.000100 -0.023681 4.814304 -0.001971 18 H 0.001868 0.000001 0.000011 -0.000100 -0.001971 0.514961 19 C -0.000094 -0.000031 0.000000 0.000000 0.000000 0.000000 20 C 0.000020 0.000013 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C -0.000099 0.000000 0.000017 0.627562 -0.054243 0.000012 26 C 0.000021 0.000000 0.000012 -0.054243 0.627563 0.000017 27 H 0.000011 0.000001 0.000000 0.000000 0.000000 0.000000 28 H -0.000030 0.003299 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.003178 0.397964 0.000103 0.000001 30 H 0.000007 0.000000 0.000001 0.000103 0.397964 0.003177 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 -0.000008 -0.026045 0.002154 0.000000 36 H 0.000000 0.000000 0.000000 0.002154 -0.026045 -0.000008 19 20 21 22 23 24 1 C -0.000047 0.001657 -0.000001 0.000000 0.000001 -0.000052 2 C -0.015341 -0.053869 0.000012 0.000021 -0.000099 0.002073 3 C -0.053857 -0.015344 0.002070 -0.000099 0.000021 0.000013 4 C 0.001655 -0.000047 -0.000052 0.000001 0.000000 -0.000001 5 C 0.000020 -0.000094 0.000000 0.000000 0.000000 0.000000 6 H 0.000013 -0.000031 0.000000 0.000000 0.000000 -0.000004 7 C -0.038626 0.584376 0.003827 -0.000143 0.001743 -0.047220 8 C 0.584403 -0.038641 -0.047178 0.001741 -0.000144 0.003821 9 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 13 C -0.000094 0.000020 0.000000 0.000000 0.000000 0.000000 14 H -0.000031 0.000013 -0.000004 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.780054 0.493881 0.445879 -0.053878 -0.014418 -0.035955 20 C 0.493881 4.780326 -0.036029 -0.014442 -0.053915 0.445854 21 C 0.445879 -0.036029 4.814300 0.627592 -0.054223 -0.023660 22 C -0.053878 -0.014442 0.627592 4.850495 0.446465 -0.054229 23 C -0.014418 -0.053915 -0.054223 0.446465 4.850574 0.627576 24 C -0.035955 0.445854 -0.023660 -0.054229 0.627576 4.814265 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.002001 -0.026977 -0.000100 0.000012 0.000018 -0.001982 28 H -0.026962 0.002002 -0.001972 0.000017 0.000012 -0.000100 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.035375 0.001976 0.397961 -0.025667 0.002357 0.000103 32 H 0.001986 0.000229 -0.026049 0.399028 -0.032138 0.002152 33 H 0.000229 0.001989 0.002152 -0.032139 0.399013 -0.026053 34 H 0.001967 -0.035330 0.000103 0.002356 -0.025666 0.397978 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000001 -0.001323 -0.000098 0.000000 -0.000004 2 C 0.000000 0.000000 -0.029635 0.001868 0.000000 0.000000 3 C 0.000000 0.000000 0.001868 -0.029631 0.000000 0.000000 4 C 0.000001 0.000000 -0.000098 -0.001323 -0.000004 0.000000 5 C 0.000021 -0.000099 -0.000030 0.000011 0.000007 0.000000 6 H 0.000000 0.000000 0.003300 0.000001 0.000000 0.000000 7 C 0.000000 0.000000 0.391752 0.000240 0.000000 0.000000 8 C 0.000000 0.000000 0.000240 0.391730 0.000000 0.000000 9 C 0.001741 -0.000144 0.000000 -0.000004 -0.001154 -0.000086 10 C -0.053876 -0.014423 0.000000 0.000000 -0.035375 0.001974 11 C -0.014423 -0.053876 0.000000 0.000000 0.001974 -0.035375 12 C -0.000144 0.001741 -0.000004 0.000000 -0.000086 -0.001153 13 C -0.000099 0.000021 0.000011 -0.000030 0.000000 0.000007 14 H 0.000000 0.000000 0.000001 0.003299 0.000000 0.000000 15 H 0.000017 0.000012 0.000000 0.000000 0.003178 0.000001 16 C 0.627562 -0.054243 0.000000 0.000000 0.397964 0.000103 17 C -0.054243 0.627563 0.000000 0.000000 0.000103 0.397964 18 H 0.000012 0.000017 0.000000 0.000000 0.000001 0.003177 19 C 0.000000 0.000000 0.002001 -0.026962 0.000000 0.000000 20 C 0.000000 0.000000 -0.026977 0.002002 0.000000 0.000000 21 C 0.000000 0.000000 -0.000100 -0.001972 0.000000 0.000000 22 C 0.000000 0.000000 0.000012 0.000017 0.000000 0.000000 23 C 0.000000 0.000000 0.000018 0.000012 0.000000 0.000000 24 C 0.000000 0.000000 -0.001982 -0.000100 0.000000 0.000000 25 C 4.850450 0.446525 0.000000 0.000000 -0.025666 0.002357 26 C 0.446525 4.850450 0.000000 0.000000 0.002357 -0.025666 27 H 0.000000 0.000000 0.514961 0.000011 0.000000 0.000000 28 H 0.000000 0.000000 0.000011 0.514940 0.000000 0.000000 29 H -0.025666 0.002357 0.000000 0.000000 0.519800 0.000009 30 H 0.002357 -0.025666 0.000000 0.000000 0.000009 0.519802 31 H 0.000000 0.000000 0.000001 0.003177 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000000 33 H 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.003174 0.000001 0.000000 0.000000 35 H 0.399027 -0.032146 0.000000 0.000000 -0.003004 -0.000101 36 H -0.032147 0.399027 0.000000 0.000000 -0.000101 -0.003004 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 2 C 0.000007 0.000000 0.000001 0.000000 0.000000 0.000000 3 C -0.000001 0.000001 0.000000 0.000007 0.000000 0.000000 4 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C -0.000086 0.000004 -0.000081 -0.001158 0.000000 0.000000 8 C -0.001153 -0.000081 0.000004 -0.000086 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 -0.000081 0.000004 10 C 0.000000 0.000000 0.000000 0.000000 0.001986 0.000229 11 C 0.000000 0.000000 0.000000 0.000000 0.000229 0.001986 12 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000081 13 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.026045 0.002154 17 C 0.000000 0.000000 0.000000 0.000000 0.002154 -0.026045 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 19 C -0.035375 0.001986 0.000229 0.001967 0.000000 0.000000 20 C 0.001976 0.000229 0.001989 -0.035330 0.000000 0.000000 21 C 0.397961 -0.026049 0.002152 0.000103 0.000000 0.000000 22 C -0.025667 0.399028 -0.032139 0.002356 0.000000 0.000000 23 C 0.002357 -0.032138 0.399013 -0.025666 0.000000 0.000000 24 C 0.000103 0.002152 -0.026053 0.397978 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.399027 -0.032147 26 C 0.000000 0.000000 0.000000 0.000000 -0.032146 0.399027 27 H 0.000001 0.000000 -0.000008 0.003174 0.000000 0.000000 28 H 0.003177 -0.000008 0.000000 0.000001 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.003004 -0.000101 30 H 0.000000 0.000000 0.000000 0.000000 -0.000101 -0.003004 31 H 0.519814 -0.003004 -0.000101 0.000009 0.000000 0.000000 32 H -0.003004 0.520414 -0.002171 -0.000101 0.000000 0.000000 33 H -0.000101 -0.002171 0.520467 -0.003001 0.000000 0.000000 34 H 0.000009 -0.000101 -0.003001 0.519683 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.520427 -0.002174 36 H 0.000000 0.000000 0.000000 0.000000 -0.002174 0.520429 Mulliken atomic charges: 1 1 C -0.109756 2 C -0.039349 3 C -0.039307 4 C -0.109768 5 C -0.039323 6 H 0.142854 7 C -0.110434 8 C -0.110479 9 C -0.110481 10 C -0.037554 11 C -0.037559 12 C -0.110464 13 C -0.039284 14 H 0.142857 15 H 0.142791 16 C -0.104633 17 C -0.104631 18 H 0.142807 19 C -0.037505 20 C -0.037606 21 C -0.104627 22 C -0.147131 23 C -0.147176 24 C -0.104578 25 C -0.147116 26 C -0.147117 27 H 0.142806 28 H 0.142819 29 H 0.139997 30 H 0.139995 31 H 0.139986 32 H 0.139738 33 H 0.139698 34 H 0.140067 35 H 0.139731 36 H 0.139730 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033098 2 C -0.039349 3 C -0.039307 4 C 0.033089 5 C -0.039323 7 C 0.032372 8 C 0.032340 9 C 0.032310 10 C -0.037554 11 C -0.037559 12 C 0.032344 13 C -0.039284 16 C 0.035363 17 C 0.035364 19 C -0.037505 20 C -0.037606 21 C 0.035359 22 C -0.007394 23 C -0.007478 24 C 0.035489 25 C -0.007384 26 C -0.007387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9225.9944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.4463 YY= -108.5041 ZZ= -136.4707 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.0274 YY= 8.9696 ZZ= -18.9970 XY= 0.0041 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0370 YYY= -0.0111 ZZZ= 0.0000 XYY= -0.0167 XXY= -0.0184 XXZ= 0.0000 XZZ= 0.0007 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10175.8626 YYYY= -1072.3717 ZZZZ= -143.0940 XXXY= -0.0933 XXXZ= 0.0000 YYYX= -0.1430 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1932.6659 XXZZ= -2182.0415 YYZZ= -251.0614 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0770 N-N= 1.498679683430D+03 E-N=-4.949232618999D+03 KE= 8.340679978661D+02 Symmetry A' KE= 8.119678718363D+02 Symmetry A" KE= 2.210012602979D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004985285 0.000000000 -0.002828731 2 6 -0.022863497 0.000000000 -0.003640326 3 6 0.014816616 0.000000000 0.017782584 4 6 0.004987167 0.000000000 0.002839918 5 6 -0.014828021 0.000000000 -0.017802106 6 1 0.007171302 0.000000000 0.004075777 7 6 0.003169958 0.000000000 -0.016533181 8 6 0.012587108 0.000000000 -0.011121744 9 6 -0.003036156 0.000000000 0.016475228 10 6 0.014256627 0.000000000 -0.010632028 11 6 0.001827028 0.000000000 -0.017700924 12 6 -0.012571280 0.000000000 0.011132432 13 6 0.022812058 0.000000000 0.003623343 14 1 -0.007170951 0.000000000 -0.004076379 15 1 -0.006895420 0.000000000 -0.004543922 16 6 0.001164870 0.000000000 0.017448526 17 6 -0.015586028 0.000000000 0.007925574 18 1 0.007441167 0.000000000 0.003591808 19 6 -0.001623560 0.000000000 0.017890728 20 6 -0.014721887 0.000000000 0.010327834 21 6 0.015573786 0.000000000 -0.007876213 22 6 -0.013063229 0.000000000 0.012397444 23 6 -0.004016246 0.000000000 0.017579062 24 6 -0.000992066 0.000000000 -0.017277164 25 6 0.004116351 0.000000000 -0.017508873 26 6 0.012935601 0.000000000 -0.012496290 27 1 0.006901135 0.000000000 0.004552654 28 1 -0.007443330 0.000000000 -0.003594384 29 1 -0.007017503 0.000000000 -0.004587202 30 1 0.007532364 0.000000000 0.003681416 31 1 -0.007534161 0.000000000 -0.003677844 32 1 0.001776635 0.000000000 -0.008662042 33 1 0.006534359 0.000000000 -0.005947463 34 1 0.007054719 0.000000000 0.004559597 35 1 -0.006527073 0.000000000 0.005963506 36 1 -0.001783157 0.000000000 0.008659384 ------------------------------------------------------------------- Cartesian Forces: Max 0.022863497 RMS 0.008676480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015259044 RMS 0.003739790 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01688 0.01691 0.01741 0.01741 0.01831 Eigenvalues --- 0.01833 0.01863 0.01863 0.01908 0.01913 Eigenvalues --- 0.01928 0.01949 0.01960 0.01962 0.01991 Eigenvalues --- 0.01994 0.02106 0.02106 0.02109 0.02109 Eigenvalues --- 0.02109 0.02133 0.02133 0.02133 0.02134 Eigenvalues --- 0.02177 0.02179 0.02183 0.02185 0.02276 Eigenvalues --- 0.02277 0.02436 0.02437 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22458 Eigenvalues --- 0.22478 0.22958 0.23241 0.23431 0.23732 Eigenvalues --- 0.23908 0.24169 0.24555 0.24581 0.25000 Eigenvalues --- 0.25000 0.25000 0.34005 0.34005 0.34005 Eigenvalues --- 0.34005 0.34005 0.34005 0.34140 0.34140 Eigenvalues --- 0.34140 0.34140 0.34252 0.34252 0.34252 Eigenvalues --- 0.34252 0.34964 0.35889 0.37455 0.37463 Eigenvalues --- 0.37701 0.38914 0.39411 0.39897 0.39989 Eigenvalues --- 0.40098 0.40190 0.40708 0.41906 0.42050 Eigenvalues --- 0.42116 0.45024 0.45870 0.45870 0.47846 Eigenvalues --- 0.47851 0.49008 0.49042 0.51821 0.51822 Eigenvalues --- 0.53416 0.534171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.41278947D-03 EMin= 1.68838025D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01029040 RMS(Int)= 0.00003931 Iteration 2 RMS(Cart)= 0.00004868 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 ClnCor: largest displacement from symmetrization is 2.11D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64278 0.00276 0.00000 0.00592 0.00592 2.64870 R2 2.64278 0.00276 0.00000 0.00593 0.00593 2.64871 R3 2.07322 -0.00825 0.00000 -0.02374 -0.02374 2.04948 R4 2.69891 0.01526 0.00000 0.03571 0.03568 2.73458 R5 2.68511 -0.00623 0.00000 -0.01475 -0.01477 2.67034 R6 2.64278 0.00276 0.00000 0.00592 0.00592 2.64870 R7 2.68511 -0.00622 0.00000 -0.01475 -0.01476 2.67035 R8 2.64278 0.00276 0.00000 0.00593 0.00593 2.64871 R9 2.07322 -0.00825 0.00000 -0.02374 -0.02374 2.04948 R10 2.68517 -0.00626 0.00000 -0.01482 -0.01484 2.67033 R11 2.69891 0.01523 0.00000 0.03568 0.03565 2.73455 R12 2.60253 0.01081 0.00000 0.02173 0.02175 2.62428 R13 2.07322 -0.00825 0.00000 -0.02375 -0.02375 2.04947 R14 2.60253 0.01078 0.00000 0.02167 0.02168 2.62421 R15 2.07322 -0.00825 0.00000 -0.02374 -0.02374 2.04947 R16 2.60253 0.01077 0.00000 0.02165 0.02166 2.62420 R17 2.68498 -0.00619 0.00000 -0.01465 -0.01467 2.67031 R18 2.07322 -0.00824 0.00000 -0.02372 -0.02372 2.04950 R19 2.71402 0.00605 0.00000 0.01477 0.01480 2.72882 R20 2.72574 -0.00626 0.00000 -0.01597 -0.01597 2.70977 R21 2.60253 0.01077 0.00000 0.02165 0.02166 2.62419 R22 2.72574 -0.00625 0.00000 -0.01596 -0.01596 2.70978 R23 2.07322 -0.00825 0.00000 -0.02374 -0.02374 2.04948 R24 2.55812 0.01003 0.00000 0.01850 0.01850 2.57662 R25 2.07095 -0.00837 0.00000 -0.02400 -0.02400 2.04695 R26 2.55812 0.01003 0.00000 0.01850 0.01850 2.57662 R27 2.07095 -0.00837 0.00000 -0.02400 -0.02400 2.04695 R28 2.71308 0.00632 0.00000 0.01545 0.01548 2.72856 R29 2.72574 -0.00622 0.00000 -0.01586 -0.01586 2.70988 R30 2.72603 -0.00632 0.00000 -0.01613 -0.01613 2.70990 R31 2.55812 0.01001 0.00000 0.01845 0.01845 2.57657 R32 2.07095 -0.00837 0.00000 -0.02400 -0.02400 2.04695 R33 2.70949 -0.00322 0.00000 -0.00719 -0.00719 2.70230 R34 2.06906 -0.00870 0.00000 -0.02486 -0.02486 2.04420 R35 2.55812 0.01004 0.00000 0.01849 0.01849 2.57661 R36 2.06906 -0.00869 0.00000 -0.02485 -0.02485 2.04421 R37 2.07095 -0.00839 0.00000 -0.02405 -0.02405 2.04690 R38 2.70897 -0.00305 0.00000 -0.00674 -0.00673 2.70223 R39 2.06906 -0.00870 0.00000 -0.02485 -0.02485 2.04421 R40 2.06906 -0.00870 0.00000 -0.02485 -0.02485 2.04421 A1 2.10801 0.00295 0.00000 0.01152 0.01151 2.11952 A2 2.08759 -0.00147 0.00000 -0.00576 -0.00576 2.08183 A3 2.08759 -0.00147 0.00000 -0.00576 -0.00575 2.08184 A4 2.08759 -0.00148 0.00000 -0.00576 -0.00576 2.08183 A5 2.11551 0.00206 0.00000 0.00991 0.00994 2.12545 A6 2.08008 -0.00059 0.00000 -0.00414 -0.00418 2.07590 A7 2.08759 -0.00148 0.00000 -0.00577 -0.00576 2.08183 A8 2.08008 -0.00057 0.00000 -0.00410 -0.00414 2.07594 A9 2.11551 0.00205 0.00000 0.00987 0.00990 2.12542 A10 2.10801 0.00295 0.00000 0.01153 0.01152 2.11953 A11 2.08759 -0.00147 0.00000 -0.00576 -0.00575 2.08184 A12 2.08759 -0.00148 0.00000 -0.00577 -0.00576 2.08182 A13 2.11541 0.00208 0.00000 0.00996 0.01000 2.12540 A14 2.08759 -0.00147 0.00000 -0.00576 -0.00575 2.08184 A15 2.08019 -0.00061 0.00000 -0.00421 -0.00425 2.07594 A16 2.10836 0.00294 0.00000 0.01191 0.01191 2.12027 A17 2.07450 -0.00095 0.00000 -0.00285 -0.00285 2.07165 A18 2.10033 -0.00199 0.00000 -0.00907 -0.00907 2.09126 A19 2.10836 0.00295 0.00000 0.01194 0.01194 2.12030 A20 2.07450 -0.00095 0.00000 -0.00283 -0.00283 2.07167 A21 2.10033 -0.00200 0.00000 -0.00911 -0.00911 2.09122 A22 2.10855 0.00291 0.00000 0.01179 0.01179 2.12034 A23 2.10015 -0.00197 0.00000 -0.00898 -0.00898 2.09118 A24 2.07448 -0.00094 0.00000 -0.00282 -0.00281 2.07166 A25 2.09457 -0.00233 0.00000 -0.00768 -0.00764 2.08693 A26 2.11935 0.00179 0.00000 0.00742 0.00740 2.12675 A27 2.06926 0.00054 0.00000 0.00026 0.00024 2.06950 A28 2.09457 -0.00232 0.00000 -0.00768 -0.00764 2.08693 A29 2.06926 0.00054 0.00000 0.00025 0.00024 2.06950 A30 2.11935 0.00179 0.00000 0.00743 0.00740 2.12676 A31 2.10843 0.00294 0.00000 0.01190 0.01190 2.12032 A32 2.07443 -0.00095 0.00000 -0.00281 -0.00281 2.07162 A33 2.10033 -0.00200 0.00000 -0.00908 -0.00908 2.09125 A34 2.08759 -0.00147 0.00000 -0.00577 -0.00576 2.08183 A35 2.11554 0.00206 0.00000 0.00988 0.00991 2.12545 A36 2.08006 -0.00059 0.00000 -0.00411 -0.00415 2.07591 A37 2.10749 0.00049 0.00000 0.00234 0.00235 2.10983 A38 2.06001 0.00021 0.00000 0.00157 0.00157 2.06158 A39 2.11569 -0.00071 0.00000 -0.00391 -0.00392 2.11177 A40 2.10749 0.00049 0.00000 0.00234 0.00235 2.10983 A41 2.06001 0.00021 0.00000 0.00157 0.00157 2.06158 A42 2.11569 -0.00071 0.00000 -0.00391 -0.00392 2.11177 A43 2.09474 -0.00237 0.00000 -0.00783 -0.00779 2.08695 A44 2.11935 0.00181 0.00000 0.00745 0.00742 2.12678 A45 2.06909 0.00056 0.00000 0.00039 0.00037 2.06946 A46 2.09474 -0.00236 0.00000 -0.00777 -0.00773 2.08701 A47 2.11845 0.00198 0.00000 0.00812 0.00809 2.12654 A48 2.06999 0.00038 0.00000 -0.00034 -0.00036 2.06963 A49 2.10749 0.00049 0.00000 0.00235 0.00235 2.10984 A50 2.06001 0.00022 0.00000 0.00160 0.00160 2.06161 A51 2.11569 -0.00071 0.00000 -0.00395 -0.00395 2.11173 A52 2.10644 -0.00101 0.00000 -0.00259 -0.00258 2.10386 A53 2.11167 -0.00113 0.00000 -0.00847 -0.00847 2.10320 A54 2.06507 0.00214 0.00000 0.01105 0.01105 2.07612 A55 2.10644 -0.00101 0.00000 -0.00260 -0.00259 2.10385 A56 2.06507 0.00213 0.00000 0.01101 0.01101 2.07608 A57 2.11167 -0.00112 0.00000 -0.00841 -0.00842 2.10326 A58 2.10693 0.00060 0.00000 0.00280 0.00281 2.10974 A59 2.06057 0.00011 0.00000 0.00107 0.00107 2.06163 A60 2.11569 -0.00072 0.00000 -0.00387 -0.00387 2.11181 A61 2.10644 -0.00103 0.00000 -0.00259 -0.00259 2.10385 A62 2.11167 -0.00113 0.00000 -0.00851 -0.00852 2.10315 A63 2.06507 0.00216 0.00000 0.01111 0.01111 2.07618 A64 2.10644 -0.00103 0.00000 -0.00259 -0.00259 2.10385 A65 2.11167 -0.00113 0.00000 -0.00851 -0.00852 2.10316 A66 2.06507 0.00216 0.00000 0.01111 0.01110 2.07618 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 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0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015259 0.000450 NO RMS Force 0.003740 0.000300 NO Maximum Displacement 0.036258 0.001800 NO RMS Displacement 0.010280 0.001200 NO Predicted change in Energy=-3.779594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003553 0.000000 -0.002146 2 6 0 -0.011686 0.000000 1.399464 3 6 0 1.246385 0.000000 2.114514 4 6 0 2.446462 0.000000 1.390367 5 6 0 1.196534 0.000000 -0.726283 6 1 0 -0.946434 0.000000 -0.538053 7 6 0 -1.217221 0.000000 2.136685 8 6 0 1.229864 0.000000 3.527506 9 6 0 3.660118 0.000000 -0.748453 10 6 0 3.661088 0.000000 -2.137117 11 6 0 2.405661 0.000000 -2.850651 12 6 0 1.213053 0.000000 -2.139266 13 6 0 2.454594 0.000000 -0.011246 14 1 0 3.389348 0.000000 1.926266 15 1 0 4.600725 0.000000 -0.208547 16 6 0 4.879607 0.000000 -2.893043 17 6 0 2.431649 0.000000 -4.284369 18 1 0 0.267858 0.000000 -2.671088 19 6 0 0.037225 0.000000 4.238862 20 6 0 -1.218079 0.000000 3.525393 21 6 0 0.011168 0.000000 5.672634 22 6 0 -1.171481 0.000000 6.351140 23 6 0 -2.414683 0.000000 5.644501 24 6 0 -2.436753 0.000000 4.281195 25 6 0 4.857487 0.000000 -4.256353 26 6 0 3.614295 0.000000 -4.962936 27 1 0 -2.157813 0.000000 1.596781 28 1 0 2.175027 0.000000 4.059374 29 1 0 5.817059 0.000000 -2.350361 30 1 0 1.485719 0.000000 -4.812132 31 1 0 0.957058 0.000000 6.200472 32 1 0 -1.183959 0.000000 7.432812 33 1 0 -3.337667 0.000000 6.208670 34 1 0 -3.374138 0.000000 3.738454 35 1 0 5.780504 0.000000 -4.820460 36 1 0 3.626680 0.000000 -6.044613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401633 0.000000 3 C 2.458169 1.447079 0.000000 4 C 2.818096 2.458164 1.401633 0.000000 5 C 1.401636 2.445117 2.841235 2.458156 0.000000 6 H 1.084538 2.151215 3.441594 3.902633 2.151219 7 C 2.459184 1.413085 2.463705 3.738925 3.744703 8 C 3.738952 2.463740 1.413089 2.459161 4.253920 9 C 3.738911 4.253903 3.744689 2.459170 2.463684 10 C 4.241190 5.098693 4.889495 3.730746 2.839802 11 C 3.730722 4.889483 5.098704 4.241214 2.444366 12 C 2.459149 3.744676 4.253912 3.738932 1.413080 13 C 2.458163 2.841238 2.445123 1.401637 1.447063 14 H 3.902633 3.441592 2.151216 1.084538 3.441576 15 H 4.608902 4.884673 4.080222 2.682793 3.443336 16 C 5.674727 6.507715 6.186755 4.926235 4.273157 17 C 4.926219 6.186747 6.507731 5.674755 3.766362 18 H 2.682706 4.080139 4.884619 4.608875 2.155157 19 C 4.241204 2.839820 2.444365 3.730730 5.098693 20 C 3.730765 2.444373 2.839747 4.241131 4.889490 21 C 5.674799 4.273232 3.766428 4.926303 6.507783 22 C 6.459745 5.085688 4.878019 6.139933 7.463070 23 C 6.139883 4.877985 5.085688 6.459751 7.323099 24 C 4.926202 3.766341 4.273173 5.674739 6.186728 25 C 6.459720 7.463049 7.323115 6.139910 5.085663 26 C 6.139890 7.323105 7.463062 6.459744 4.877990 27 H 2.682798 2.155179 3.443343 4.608899 4.080229 28 H 4.608921 3.443376 2.155193 2.682773 4.884666 29 H 6.276435 6.930762 6.389537 5.035273 4.897640 30 H 5.035265 6.389534 6.930780 6.276466 4.096070 31 H 6.276563 4.897769 4.096188 5.035417 6.930893 32 H 7.528078 6.146179 5.847295 7.049191 8.499269 33 H 7.049153 5.847274 6.146189 7.528093 8.285684 34 H 5.035170 4.095969 4.897592 6.276376 6.389438 35 H 7.528045 8.499231 8.285657 7.049129 6.146142 36 H 7.049113 8.285649 8.499245 7.528070 5.847242 6 7 8 9 10 6 H 0.000000 7 C 2.688410 0.000000 8 C 4.611404 2.814713 0.000000 9 C 4.611354 5.666785 4.918330 0.000000 10 C 4.877116 6.485621 6.164318 1.388664 0.000000 11 C 4.072425 6.164316 6.485629 2.448039 1.444031 12 C 2.688357 4.918332 5.666798 2.814692 2.448036 13 C 3.441586 4.253919 3.744694 1.413069 2.444373 14 H 4.987171 4.611372 2.688372 2.688389 4.072459 15 H 5.556937 6.272846 5.031977 1.084546 2.145298 16 C 6.284005 7.903763 7.385396 2.467066 1.433950 17 C 5.044435 7.385403 7.903776 3.743238 2.474309 18 H 2.454453 5.031911 6.272800 3.899224 3.434986 19 C 4.877141 2.448017 1.388674 6.164306 7.333860 20 C 4.072516 1.388709 2.447944 6.485567 7.474643 21 C 6.284078 3.743245 2.467143 7.385473 8.620565 22 C 6.892868 4.214704 3.706665 8.587699 9.767509 23 C 6.354505 3.706574 4.214782 8.818904 9.872617 24 C 5.044423 2.467019 3.743277 7.903746 8.853157 25 C 6.892840 8.818900 8.587672 3.706622 2.433625 26 C 6.354513 8.587674 8.818907 4.214732 2.826206 27 H 2.454578 1.084532 3.899238 6.272834 6.913870 28 H 5.556965 3.899241 1.084535 5.031968 6.372196 29 H 7.002092 8.343541 7.455983 2.686727 2.166492 30 H 4.917633 7.456000 8.343562 4.608850 3.447888 31 H 7.002214 4.608889 2.686850 7.456144 8.765111 32 H 7.974403 5.296232 4.591073 9.507796 10.726510 33 H 7.157952 4.591008 5.296318 9.867653 10.891957 34 H 4.917546 2.686626 4.608833 8.343447 9.166065 35 H 7.974378 9.867625 9.507727 4.591000 3.419394 36 H 7.157902 9.507733 9.867633 5.296265 3.907647 11 12 13 14 15 11 C 0.000000 12 C 1.388662 0.000000 13 C 2.839826 2.463716 0.000000 14 H 4.877147 4.611379 2.151213 0.000000 15 H 3.434970 3.899231 2.155182 2.454558 0.000000 16 C 2.474309 3.743234 3.766356 5.044462 2.698943 17 C 1.433954 2.467071 4.273184 6.284040 4.617057 18 H 2.145331 1.084540 3.443337 5.556920 4.983758 19 C 7.474669 6.485607 4.889488 4.072448 6.372203 20 C 7.333855 6.164314 5.098661 4.877048 6.913811 21 C 8.853247 7.903817 6.186827 5.044540 7.460049 22 C 9.872634 8.818900 7.323140 6.354579 8.737726 23 C 9.767462 8.587636 7.463064 6.892899 9.136417 24 C 8.620452 7.385350 6.507712 6.284039 8.347686 25 C 2.826207 4.214731 4.877994 6.354542 4.055941 26 C 2.433628 3.706625 5.085680 6.892873 4.855642 27 H 6.372201 5.031976 4.884674 5.556938 6.995501 28 H 6.913872 6.272841 4.080209 2.454532 4.909089 29 H 3.447887 4.608843 4.096051 4.917654 2.463095 30 H 2.166496 2.686737 4.897675 7.002129 5.558441 31 H 9.166311 8.343666 6.389683 4.917812 7.372369 32 H 10.891968 9.867641 8.285714 7.158016 9.583993 33 H 10.726468 9.507739 8.499273 7.974442 10.207779 34 H 8.764838 7.455864 6.930683 7.002055 8.898160 35 H 3.907648 5.296264 5.847241 7.157928 4.760423 36 H 3.419398 4.591005 6.146161 7.974411 5.916792 16 17 18 19 20 16 C 0.000000 17 C 2.815721 0.000000 18 H 4.617087 2.699013 0.000000 19 C 8.620483 8.853176 6.913798 0.000000 20 C 8.853140 8.620493 6.372157 1.443893 0.000000 21 C 9.852539 10.246982 8.347670 1.434009 2.474206 22 C 11.048556 11.229274 9.136317 2.433657 2.826131 23 C 11.229261 11.048501 8.737565 2.826247 2.433614 24 C 10.246892 9.852422 7.459836 2.474340 1.434016 25 C 1.363490 2.425999 4.855693 9.767477 9.872592 26 C 2.425999 1.363489 4.056009 9.872614 9.767475 27 H 8.347682 7.459965 4.909030 3.434936 2.145378 28 H 7.459950 8.347688 6.995456 2.145324 3.434866 29 H 1.083199 3.898895 5.558462 8.764950 9.166115 30 H 3.898895 1.083199 2.463180 9.166168 8.764978 31 H 9.903453 10.588026 8.898290 2.166565 3.447791 32 H 11.974560 12.262338 10.207671 3.419445 3.907567 33 H 12.262331 11.974509 9.583836 3.907690 3.419448 34 H 10.587778 9.903174 7.371998 3.447870 2.166561 35 H 2.127570 3.391493 5.916846 10.726443 10.891898 36 H 3.391492 2.127571 4.760499 10.891926 10.726449 21 22 23 24 25 21 C 0.000000 22 C 1.363462 0.000000 23 C 2.426014 1.429997 0.000000 24 C 2.815745 2.426023 1.363485 0.000000 25 C 11.048601 12.201121 12.284598 11.229232 0.000000 26 C 11.229331 12.284623 12.201077 11.048489 1.429960 27 H 4.617040 4.855593 4.055862 2.698867 9.136389 28 H 2.699055 4.056021 4.855725 4.617111 8.737671 29 H 9.903375 11.160458 11.475164 10.587868 2.133912 30 H 10.587947 11.475162 11.160390 9.903250 3.417267 31 H 1.083199 2.133865 3.417271 3.898920 11.160579 32 H 2.127570 1.081744 2.170884 3.391487 13.158101 33 H 3.391465 2.170866 1.081752 2.127630 13.292000 34 H 3.898891 3.417284 2.133909 1.083171 11.475042 35 H 11.974568 13.158068 13.291971 12.262277 1.081748 36 H 12.262373 13.291991 13.158018 11.974452 2.170889 26 27 28 29 30 26 C 0.000000 27 H 8.737683 0.000000 28 H 9.136387 4.983761 0.000000 29 H 3.417267 8.898231 7.372185 0.000000 30 H 2.133911 7.372210 8.898245 4.982050 0.000000 31 H 11.475303 5.558452 2.463280 9.835464 11.025285 32 H 13.292020 5.916726 4.760553 12.030159 12.532590 33 H 13.158060 4.760418 5.916863 12.532599 12.030092 34 H 11.160304 2.462968 5.558437 11.025052 9.835178 35 H 2.170890 10.207735 9.583889 2.470369 4.294794 36 H 1.081748 9.583905 10.207734 4.294794 2.470369 31 32 33 34 35 31 H 0.000000 32 H 2.470347 0.000000 33 H 4.294733 2.477293 0.000000 34 H 4.982047 4.294783 2.470485 0.000000 35 H 12.030236 14.094198 14.310233 12.532457 0.000000 36 H 12.532716 14.310248 14.094150 12.029956 2.477400 36 36 H 0.000000 Stoichiometry C22H14 Framework group CS[SG(C22H14)] Deg. of freedom 69 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707251 1.218678 0.000000 2 6 0 -0.694229 1.239424 0.000000 3 6 0 -1.420572 -0.012161 0.000000 4 6 0 -0.707253 -1.218706 0.000000 5 6 0 1.420559 0.012124 0.000000 6 1 0 1.251621 2.156699 0.000000 7 6 0 -1.420572 2.451544 0.000000 8 6 0 -2.833358 0.017074 0.000000 9 6 0 1.420559 -2.451560 0.000000 10 6 0 2.809158 -2.465025 0.000000 11 6 0 3.533960 -1.216071 0.000000 12 6 0 2.833337 -0.017109 0.000000 13 6 0 0.694230 -1.239450 0.000000 14 1 0 -1.251615 -2.156732 0.000000 15 1 0 0.872211 -3.387270 0.000000 16 6 0 3.554088 -3.690297 0.000000 17 6 0 4.967386 -1.254959 0.000000 18 1 0 3.373642 0.923262 0.000000 19 6 0 -3.533953 1.216066 0.000000 20 6 0 -2.809217 2.464899 0.000000 21 6 0 -4.967433 1.255024 0.000000 22 6 0 -5.635268 2.443731 0.000000 23 6 0 -4.917471 3.680524 0.000000 24 6 0 -3.554021 3.690324 0.000000 25 6 0 4.917542 -3.680446 0.000000 26 6 0 5.635284 -2.443663 0.000000 27 1 0 -0.872226 3.387240 0.000000 28 1 0 -3.373709 -0.923265 0.000000 29 1 0 3.002993 -4.622828 0.000000 30 1 0 5.503640 -0.313816 0.000000 31 1 0 -5.503760 0.313922 0.000000 32 1 0 -6.716784 2.465942 0.000000 33 1 0 -5.473311 4.608547 0.000000 34 1 0 -3.002867 4.622788 0.000000 35 1 0 5.473321 -4.608502 0.000000 36 1 0 6.716805 -2.465781 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3253648 0.1180603 0.1084040 Standard basis: 4-31G** (6D, 7F) There are 298 symmetry adapted basis functions of A' symmetry. There are 102 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 400 basis functions, 670 primitive gaussians, 400 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1495.8579466757 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 400 RedAO= T NBF= 298 102 NBsUse= 400 1.00D-06 NBFU= 298 102 Initial guess read from the read-write file. 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") (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') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -840.447305896 A.U. after 16 cycles Convg = 0.4473D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 23 400 NBasis= 400 NAE= 73 NBE= 73 NFC= 22 NFV= 0 NROrb= 378 NOA= 51 NOB= 51 NVA= 327 NVB= 327 Disk-based method using ON**2 memory for 51 occupieds at a time. Estimated scratch disk usage= 3822615136 words. Actual scratch disk usage= 3786907744 words. JobTyp=1 Pass 1: I= 23 to 73 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1523934094D+00 E2= -0.3901389763D+00 alpha-beta T2 = 0.7658464615D+00 E2= -0.2103013583D+01 beta-beta T2 = 0.1523934094D+00 E2= -0.3901389763D+00 ANorm= 0.1438969520D+01 E2 = -0.2883291536D+01 EUMP2 = -0.84333059743169D+03 IDoAtm=111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.74D-03 Max=1.09D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.84D-04 Max=2.97D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.54D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=9.58D-05 Max=4.74D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.46D-05 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=4.69D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.75D-06 Max=1.75D-04 LinEq1: Iter= 7 NonCon= 1 RMS=9.10D-07 Max=5.10D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.65D-07 Max=6.82D-06 LinEq1: Iter= 9 NonCon= 1 RMS=5.89D-08 Max=3.30D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-08 Max=5.91D-07 LinEq1: Iter= 11 NonCon= 1 RMS=4.76D-09 Max=1.70D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-09 Max=8.41D-08 LinEq1: Iter= 13 NonCon= 1 RMS=6.21D-10 Max=4.03D-08 LinEq1: Iter= 14 NonCon= 1 RMS=2.52D-10 Max=9.52D-09 LinEq1: Iter= 15 NonCon= 1 RMS=8.69D-11 Max=3.13D-09 LinEq1: Iter= 16 NonCon= 0 RMS=1.92D-11 Max=7.17D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.002073722 0.000000000 0.001180765 2 6 -0.006872217 0.000000000 -0.000885087 3 6 0.004283531 0.000000000 0.005449418 4 6 -0.002069873 0.000000000 -0.001179631 5 6 -0.004289499 0.000000000 -0.005449638 6 1 -0.000499965 0.000000000 -0.000284424 7 6 0.004542091 0.000000000 -0.003831690 8 6 0.000997178 0.000000000 -0.005853683 9 6 -0.004496467 0.000000000 0.003860631 10 6 0.004083016 0.000000000 -0.003926717 11 6 0.001282923 0.000000000 -0.005524180 12 6 -0.001008899 0.000000000 0.005855112 13 6 0.006866535 0.000000000 0.000894967 14 1 0.000499976 0.000000000 0.000284619 15 1 0.000809652 0.000000000 -0.000259637 16 6 -0.003438094 0.000000000 0.005364773 17 6 -0.002850476 0.000000000 0.005700831 18 1 -0.000191481 0.000000000 -0.000835695 19 6 -0.001221588 0.000000000 0.005590209 20 6 -0.004217199 0.000000000 0.003843596 21 6 0.002873008 0.000000000 -0.005727999 22 6 -0.006012114 0.000000000 -0.000547274 23 6 0.003531833 0.000000000 0.004875164 24 6 0.003498023 0.000000000 -0.005341711 25 6 -0.003520780 0.000000000 -0.004861446 26 6 0.005978557 0.000000000 0.000537506 27 1 -0.000818919 0.000000000 0.000261952 28 1 0.000195561 0.000000000 0.000832692 29 1 0.000634985 0.000000000 -0.000423915 30 1 0.000039194 0.000000000 -0.000762335 31 1 -0.000036654 0.000000000 0.000757246 32 1 0.000800199 0.000000000 0.000245176 33 1 -0.000618483 0.000000000 -0.000568874 34 1 -0.000647129 0.000000000 0.000412423 35 1 0.000615259 0.000000000 0.000559260 36 1 -0.000795406 0.000000000 -0.000242402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006872217 RMS 0.002705516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003745468 RMS 0.001013768 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.29D-03 DEPred=-3.78D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2242D-01 Trust test= 1.14D+00 RLast= 1.41D-01 DXMaxT set to 4.22D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01689 0.01692 0.01740 0.01741 0.01831 Eigenvalues --- 0.01833 0.01863 0.01864 0.01908 0.01915 Eigenvalues --- 0.01930 0.01950 0.01960 0.01961 0.01990 Eigenvalues --- 0.01993 0.02104 0.02105 0.02109 0.02109 Eigenvalues --- 0.02109 0.02131 0.02131 0.02133 0.02133 Eigenvalues --- 0.02172 0.02173 0.02183 0.02185 0.02277 Eigenvalues --- 0.02278 0.02433 0.02434 0.15357 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.22000 0.22000 0.22438 Eigenvalues --- 0.22486 0.22867 0.22996 0.23242 0.23718 Eigenvalues --- 0.23896 0.24159 0.24550 0.24576 0.25000 Eigenvalues --- 0.25000 0.25000 0.31739 0.34005 0.34005 Eigenvalues --- 0.34005 0.34005 0.34005 0.34091 0.34140 Eigenvalues --- 0.34140 0.34140 0.34213 0.34252 0.34252 Eigenvalues --- 0.34252 0.35003 0.35921 0.37456 0.37465 Eigenvalues --- 0.37719 0.38504 0.39179 0.39415 0.39991 Eigenvalues --- 0.40103 0.40191 0.41098 0.41929 0.42056 Eigenvalues --- 0.42409 0.45044 0.45870 0.46394 0.47842 Eigenvalues --- 0.47847 0.49058 0.49166 0.51817 0.51817 Eigenvalues --- 0.52433 0.534241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.26347922D-04 EMin= 1.68934683D-02 Quartic linear search produced a step of 0.18651. Iteration 1 RMS(Cart)= 0.00288418 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 ClnCor: largest displacement from symmetrization is 8.94D-11 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64870 -0.00069 0.00110 -0.00248 -0.00137 2.64733 R2 2.64871 -0.00069 0.00111 -0.00248 -0.00137 2.64733 R3 2.04948 0.00058 -0.00443 0.00485 0.00042 2.04990 R4 2.73458 0.00374 0.00665 0.00631 0.01295 2.74753 R5 2.67034 -0.00340 -0.00275 -0.00784 -0.01060 2.65975 R6 2.64870 -0.00069 0.00110 -0.00248 -0.00137 2.64733 R7 2.67035 -0.00340 -0.00275 -0.00785 -0.01061 2.65974 R8 2.64871 -0.00069 0.00111 -0.00248 -0.00138 2.64733 R9 2.04948 0.00058 -0.00443 0.00485 0.00043 2.04990 R10 2.67033 -0.00339 -0.00277 -0.00782 -0.01059 2.65974 R11 2.73455 0.00375 0.00665 0.00633 0.01297 2.74752 R12 2.62428 0.00192 0.00406 0.00208 0.00614 2.63042 R13 2.04947 0.00058 -0.00443 0.00487 0.00044 2.04991 R14 2.62421 0.00194 0.00404 0.00215 0.00620 2.63041 R15 2.04947 0.00058 -0.00443 0.00487 0.00044 2.04991 R16 2.62420 0.00195 0.00404 0.00218 0.00622 2.63042 R17 2.67031 -0.00339 -0.00274 -0.00782 -0.01056 2.65975 R18 2.04950 0.00057 -0.00442 0.00484 0.00042 2.04991 R19 2.72882 0.00057 0.00276 -0.00012 0.00265 2.73148 R20 2.70977 -0.00362 -0.00298 -0.00914 -0.01211 2.69766 R21 2.62419 0.00195 0.00404 0.00218 0.00622 2.63041 R22 2.70978 -0.00362 -0.00298 -0.00914 -0.01212 2.69766 R23 2.04948 0.00058 -0.00443 0.00486 0.00043 2.04991 R24 2.57662 0.00269 0.00345 0.00377 0.00722 2.58384 R25 2.04695 0.00034 -0.00448 0.00405 -0.00043 2.04652 R26 2.57662 0.00269 0.00345 0.00377 0.00722 2.58384 R27 2.04695 0.00034 -0.00448 0.00405 -0.00043 2.04652 R28 2.72856 0.00064 0.00289 0.00002 0.00291 2.73148 R29 2.70988 -0.00366 -0.00296 -0.00925 -0.01221 2.69768 R30 2.70990 -0.00366 -0.00301 -0.00923 -0.01224 2.69766 R31 2.57657 0.00270 0.00344 0.00381 0.00725 2.58382 R32 2.04695 0.00034 -0.00448 0.00405 -0.00043 2.04652 R33 2.70230 -0.00328 -0.00134 -0.00854 -0.00988 2.69242 R34 2.04420 0.00024 -0.00464 0.00380 -0.00084 2.04336 R35 2.57661 0.00268 0.00345 0.00376 0.00720 2.58382 R36 2.04421 0.00023 -0.00463 0.00378 -0.00085 2.04336 R37 2.04690 0.00035 -0.00449 0.00411 -0.00037 2.04652 R38 2.70223 -0.00327 -0.00126 -0.00855 -0.00981 2.69243 R39 2.04421 0.00023 -0.00464 0.00379 -0.00085 2.04336 R40 2.04421 0.00023 -0.00464 0.00379 -0.00085 2.04336 A1 2.11952 0.00069 0.00215 0.00190 0.00404 2.12356 A2 2.08183 -0.00035 -0.00107 -0.00095 -0.00202 2.07981 A3 2.08184 -0.00035 -0.00107 -0.00095 -0.00202 2.07981 A4 2.08183 -0.00035 -0.00107 -0.00095 -0.00202 2.07981 A5 2.12545 0.00034 0.00185 0.00094 0.00280 2.12825 A6 2.07590 0.00000 -0.00078 0.00001 -0.00078 2.07512 A7 2.08183 -0.00034 -0.00107 -0.00094 -0.00201 2.07982 A8 2.07594 0.00000 -0.00077 -0.00003 -0.00081 2.07513 A9 2.12542 0.00035 0.00185 0.00096 0.00282 2.12824 A10 2.11953 0.00069 0.00215 0.00189 0.00403 2.12356 A11 2.08184 -0.00034 -0.00107 -0.00095 -0.00202 2.07982 A12 2.08182 -0.00034 -0.00108 -0.00094 -0.00201 2.07981 A13 2.12540 0.00035 0.00186 0.00097 0.00284 2.12825 A14 2.08184 -0.00035 -0.00107 -0.00095 -0.00202 2.07982 A15 2.07594 -0.00001 -0.00079 -0.00001 -0.00082 2.07512 A16 2.12027 0.00046 0.00222 0.00077 0.00299 2.12326 A17 2.07165 0.00042 -0.00053 0.00403 0.00350 2.07516 A18 2.09126 -0.00088 -0.00169 -0.00480 -0.00649 2.08477 A19 2.12030 0.00045 0.00223 0.00074 0.00297 2.12326 A20 2.07167 0.00042 -0.00053 0.00401 0.00348 2.07514 A21 2.09122 -0.00087 -0.00170 -0.00475 -0.00645 2.08478 A22 2.12034 0.00045 0.00220 0.00073 0.00293 2.12327 A23 2.09118 -0.00087 -0.00167 -0.00474 -0.00641 2.08477 A24 2.07166 0.00042 -0.00052 0.00401 0.00348 2.07515 A25 2.08693 -0.00045 -0.00143 -0.00072 -0.00214 2.08479 A26 2.12675 0.00013 0.00138 -0.00017 0.00120 2.12795 A27 2.06950 0.00032 0.00005 0.00089 0.00094 2.07044 A28 2.08693 -0.00045 -0.00143 -0.00073 -0.00214 2.08479 A29 2.06950 0.00032 0.00004 0.00090 0.00094 2.07044 A30 2.12676 0.00013 0.00138 -0.00017 0.00120 2.12796 A31 2.12032 0.00045 0.00222 0.00074 0.00295 2.12328 A32 2.07162 0.00042 -0.00052 0.00404 0.00352 2.07514 A33 2.09125 -0.00088 -0.00169 -0.00478 -0.00647 2.08477 A34 2.08183 -0.00034 -0.00107 -0.00094 -0.00202 2.07981 A35 2.12545 0.00034 0.00185 0.00094 0.00280 2.12825 A36 2.07591 0.00000 -0.00077 0.00000 -0.00079 2.07512 A37 2.10983 -0.00014 0.00044 -0.00093 -0.00049 2.10934 A38 2.06158 0.00077 0.00029 0.00530 0.00559 2.06717 A39 2.11177 -0.00063 -0.00073 -0.00437 -0.00511 2.10667 A40 2.10983 -0.00014 0.00044 -0.00093 -0.00049 2.10934 A41 2.06158 0.00077 0.00029 0.00530 0.00559 2.06718 A42 2.11177 -0.00063 -0.00073 -0.00437 -0.00510 2.10667 A43 2.08695 -0.00045 -0.00145 -0.00072 -0.00216 2.08479 A44 2.12678 0.00012 0.00138 -0.00021 0.00117 2.12795 A45 2.06946 0.00033 0.00007 0.00092 0.00099 2.07045 A46 2.08701 -0.00046 -0.00144 -0.00078 -0.00221 2.08480 A47 2.12654 0.00016 0.00151 -0.00009 0.00141 2.12795 A48 2.06963 0.00030 -0.00007 0.00087 0.00080 2.07043 A49 2.10984 -0.00014 0.00044 -0.00095 -0.00051 2.10933 A50 2.06161 0.00077 0.00030 0.00526 0.00556 2.06718 A51 2.11173 -0.00062 -0.00074 -0.00431 -0.00505 2.10668 A52 2.10386 -0.00018 -0.00048 0.00004 -0.00044 2.10342 A53 2.10320 -0.00073 -0.00158 -0.00486 -0.00644 2.09676 A54 2.07612 0.00091 0.00206 0.00483 0.00689 2.08301 A55 2.10385 -0.00018 -0.00048 0.00003 -0.00045 2.10339 A56 2.07608 0.00092 0.00205 0.00487 0.00692 2.08301 A57 2.10326 -0.00073 -0.00157 -0.00490 -0.00647 2.09678 A58 2.10974 -0.00012 0.00052 -0.00091 -0.00039 2.10935 A59 2.06163 0.00076 0.00020 0.00530 0.00550 2.06713 A60 2.11181 -0.00064 -0.00072 -0.00439 -0.00511 2.10670 A61 2.10385 -0.00018 -0.00048 0.00003 -0.00045 2.10340 A62 2.10315 -0.00072 -0.00159 -0.00481 -0.00640 2.09675 A63 2.07618 0.00091 0.00207 0.00479 0.00686 2.08304 A64 2.10385 -0.00018 -0.00048 0.00003 -0.00045 2.10340 A65 2.10316 -0.00072 -0.00159 -0.00482 -0.00640 2.09675 A66 2.07618 0.00091 0.00207 0.00479 0.00686 2.08304 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 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D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.013259 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-3.734778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004105 0.000000 -0.002449 2 6 0 -0.015067 0.000000 1.398414 3 6 0 1.248963 0.000000 2.116850 4 6 0 2.446960 0.000000 1.390667 5 6 0 1.193895 0.000000 -0.728632 6 1 0 -0.947180 0.000000 -0.538470 7 6 0 -1.215246 0.000000 2.133644 8 6 0 1.231371 0.000000 3.524216 9 6 0 3.658100 0.000000 -0.745428 10 6 0 3.662058 0.000000 -2.137378 11 6 0 2.405417 0.000000 -2.851615 12 6 0 1.211504 0.000000 -2.135997 13 6 0 2.457917 0.000000 -0.010198 14 1 0 3.390038 0.000000 1.926683 15 1 0 4.601193 0.000000 -0.209429 16 6 0 4.875840 0.000000 -2.888777 17 6 0 2.429956 0.000000 -4.278943 18 1 0 0.268430 0.000000 -2.672030 19 6 0 0.037457 0.000000 4.239832 20 6 0 -1.219187 0.000000 3.525598 21 6 0 0.012928 0.000000 5.667171 22 6 0 -1.172724 0.000000 6.348152 23 6 0 -2.411402 0.000000 5.644139 24 6 0 -2.432962 0.000000 4.277012 25 6 0 4.854285 0.000000 -4.255915 26 6 0 3.615609 0.000000 -4.959941 27 1 0 -2.158343 0.000000 1.597656 28 1 0 2.174447 0.000000 4.060244 29 1 0 5.815608 0.000000 -2.350571 30 1 0 1.486690 0.000000 -4.810996 31 1 0 0.956196 0.000000 6.199217 32 1 0 -1.177714 0.000000 7.429440 33 1 0 -3.337864 0.000000 6.201702 34 1 0 -3.372713 0.000000 3.738775 35 1 0 5.780768 0.000000 -4.813444 36 1 0 3.620581 0.000000 -6.041229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400906 0.000000 3 C 2.462033 1.453933 0.000000 4 C 2.819307 2.462038 1.400906 0.000000 5 C 1.400909 2.446612 2.846015 2.462032 0.000000 6 H 1.084762 2.149501 3.445833 3.904069 2.149503 7 C 2.455556 1.407477 2.464266 3.736812 3.741200 8 C 3.736812 2.464272 1.407475 2.455542 4.253013 9 C 3.736812 4.253024 3.741200 2.455558 2.464262 10 C 4.242484 5.101281 4.890959 3.731429 2.841900 11 C 3.731426 4.890959 5.101277 4.242485 2.444349 12 C 2.455552 3.741195 4.253012 3.736805 1.407475 13 C 2.462034 2.846021 2.446611 1.400908 1.453926 14 H 3.904069 3.445839 2.149503 1.084762 3.445830 15 H 4.609947 4.888252 4.080321 2.683473 3.446630 16 C 5.669634 6.503920 6.181467 4.920681 4.268834 17 C 4.920676 6.181466 6.503916 5.669636 3.759329 18 H 2.683456 4.080304 4.888232 4.609935 2.152506 19 C 4.242484 2.841903 2.444340 3.731413 5.101272 20 C 3.731426 2.444344 2.841890 4.242472 4.890955 21 C 5.669645 4.268848 3.759330 4.920670 6.503920 22 C 6.457229 5.083314 4.875293 6.138303 7.462021 23 C 6.138325 4.875306 5.083310 6.457221 7.321911 24 C 4.920684 3.759328 4.268826 5.669623 6.181469 25 C 6.457238 7.462039 7.321918 6.138331 5.083324 26 C 6.138327 7.321918 7.462036 6.457241 4.875313 27 H 2.683483 2.152518 3.446636 4.609952 4.080333 28 H 4.609941 3.446637 2.152510 2.683450 4.888232 29 H 6.275567 6.931930 6.388435 5.034347 4.898053 30 H 5.034342 6.388431 6.931924 6.275567 4.092851 31 H 6.275575 4.898067 4.092852 5.034335 6.931926 32 H 7.523984 6.142070 5.840580 7.043085 8.495803 33 H 7.043113 5.840596 6.142068 7.523978 8.280481 34 H 5.034310 4.092808 4.898012 6.275524 6.388398 35 H 7.523990 8.495815 8.280473 7.043101 6.142076 36 H 7.043096 8.280472 8.495812 7.523992 5.840590 6 7 8 9 10 6 H 0.000000 7 C 2.685526 0.000000 8 C 4.609935 2.814183 0.000000 9 C 4.609928 5.660261 4.911097 0.000000 10 C 4.878686 6.483033 6.161321 1.391956 0.000000 11 C 4.073149 6.161331 6.483024 2.450559 1.445434 12 C 2.685519 4.911105 5.660248 2.814163 2.450554 13 C 3.445832 4.253021 3.741189 1.407480 2.444350 14 H 4.988831 4.609932 2.685508 2.685523 4.073154 15 H 5.558121 6.270642 5.029493 1.084767 2.144520 16 C 6.279451 7.894684 7.376220 2.465124 1.427539 17 C 5.039463 7.376230 7.894675 3.740865 2.470704 18 H 2.455562 5.029492 6.270623 3.898930 3.435486 19 C 4.878696 2.450570 1.391955 6.161320 7.335294 20 C 4.073160 1.391960 2.450559 6.483024 7.476353 21 C 6.279473 3.740885 2.465129 7.376225 8.615517 22 C 6.890314 4.214723 3.708678 8.582292 9.766234 23 C 6.353629 3.708688 4.214721 8.812799 9.871116 24 C 5.039485 2.465129 3.740861 7.894678 8.848371 25 C 6.890312 8.812812 8.582304 3.708689 2.430968 26 C 6.353617 8.582313 8.812803 4.214727 2.822945 27 H 2.455596 1.084765 3.898948 6.270650 6.915746 28 H 5.558122 3.898949 1.084766 5.029484 6.373657 29 H 7.001358 8.339130 7.451734 2.689112 2.164078 30 H 4.917134 7.451744 8.339121 4.609107 3.446804 31 H 7.001376 4.609127 2.689118 7.451737 8.764731 32 H 7.971244 5.295930 4.588515 9.498082 10.721353 33 H 7.151593 4.588530 5.295927 9.859317 10.887569 34 H 4.917116 2.689072 4.609080 8.339089 9.166088 35 H 7.971241 9.859322 9.498083 4.588515 3.413248 36 H 7.151559 9.498092 9.859313 5.295934 3.904071 11 12 13 14 15 11 C 0.000000 12 C 1.391954 0.000000 13 C 2.841902 2.464258 0.000000 14 H 4.878689 4.609922 2.149501 0.000000 15 H 3.435488 3.898930 2.152516 2.455580 0.000000 16 C 2.470703 3.740860 3.759330 5.039470 2.693387 17 C 1.427540 2.465125 4.268837 6.279455 4.612507 18 H 2.144519 1.084767 3.446622 5.558111 4.983698 19 C 7.476352 6.483022 4.890949 4.073139 6.373665 20 C 7.335298 6.161325 5.101270 4.878677 6.915725 21 C 8.848373 7.894682 6.181463 5.039456 7.455642 22 C 9.871109 8.812794 7.321897 6.353596 8.737276 23 C 9.766247 8.582306 7.462024 6.890297 9.134591 24 C 8.615522 7.376233 6.503912 6.279441 8.343110 25 C 2.822945 4.214725 4.875314 6.353624 4.054393 26 C 2.430968 3.708689 5.083326 6.890317 4.851674 27 H 6.373689 5.029517 4.888257 5.558128 6.996920 28 H 6.915717 6.270619 4.080301 2.455554 4.911131 29 H 3.446803 4.609101 4.092851 4.917142 2.461563 30 H 2.164078 2.689117 4.898055 7.001361 5.556487 31 H 9.166122 8.339124 6.388428 4.917127 7.372703 32 H 10.887558 9.859308 8.280461 7.151552 9.578522 33 H 10.721372 9.498104 8.495810 7.971227 10.204471 34 H 8.764703 7.451711 6.931886 7.001319 8.897836 35 H 3.904071 5.295931 5.840591 7.151566 4.752720 36 H 3.413248 4.588516 6.142078 7.971246 5.913670 16 17 18 19 20 16 C 0.000000 17 C 2.813346 0.000000 18 H 4.612506 2.693393 0.000000 19 C 8.615510 8.848366 6.915719 0.000000 20 C 8.848365 8.615516 6.373664 1.445435 0.000000 21 C 9.841349 10.235585 8.343114 1.427550 2.470716 22 C 11.041104 11.221161 9.134583 2.430957 2.822936 23 C 11.221165 11.041119 8.737286 2.822940 2.430965 24 C 10.235581 9.841359 7.455649 2.470698 1.427540 25 C 1.367308 2.424439 4.851676 9.766245 9.871120 26 C 2.424439 1.367308 4.054398 9.871119 9.766249 27 H 8.343130 7.455663 4.911155 3.435495 2.144522 28 H 7.455630 8.343101 6.996886 2.144523 3.435491 29 H 1.082973 3.896314 5.556485 8.764727 9.166117 30 H 3.896314 1.082973 2.461572 9.166120 8.764735 31 H 9.897234 10.581296 8.897868 2.164088 3.446815 32 H 11.962906 12.251593 10.204461 3.413245 3.904062 33 H 12.251602 11.962929 9.578542 3.904065 3.413257 34 H 10.581260 9.897210 7.372675 3.446783 2.164051 35 H 2.126790 3.393174 5.913673 10.721353 10.887561 36 H 3.393174 2.126790 4.752727 10.887561 10.721359 21 22 23 24 25 21 C 0.000000 22 C 1.367299 0.000000 23 C 2.424439 1.424766 0.000000 24 C 2.813346 2.424422 1.367297 0.000000 25 C 11.041122 12.197175 12.280117 11.221177 0.000000 26 C 11.221177 12.280110 12.197187 11.041128 1.424771 27 H 4.612522 4.851665 4.054388 2.693392 9.134618 28 H 2.693395 4.054389 4.851673 4.612505 8.737278 29 H 9.897236 11.158161 11.471664 10.581293 2.134122 30 H 10.581302 11.471664 11.158180 9.897251 3.413035 31 H 1.082973 2.134123 3.413038 3.896315 11.158176 32 H 2.126787 1.081300 2.170089 3.393148 13.150382 33 H 3.393159 2.170088 1.081300 2.126800 13.284316 34 H 3.896315 3.413034 2.134135 1.082973 11.471641 35 H 11.962912 13.150371 13.284302 12.251602 1.081300 36 H 12.251603 13.284296 13.150386 11.962921 2.170109 26 27 28 29 30 26 C 0.000000 27 H 8.737311 0.000000 28 H 9.134587 4.983714 0.000000 29 H 3.413035 8.897887 7.372693 0.000000 30 H 2.134122 7.372727 8.897860 4.979280 0.000000 31 H 11.471673 5.556503 2.461573 9.834265 11.022987 32 H 13.284303 5.913657 4.752732 12.023110 12.527064 33 H 13.150401 4.752737 5.913663 12.527068 12.023138 34 H 11.158149 2.461520 5.556466 11.022947 9.834246 35 H 2.170109 10.204493 9.578512 2.463120 4.294078 36 H 1.081300 9.578545 10.204463 4.294078 2.463120 31 32 33 34 35 31 H 0.000000 32 H 2.463132 0.000000 33 H 4.294062 2.484672 0.000000 34 H 4.979280 4.294069 2.463173 0.000000 35 H 12.023111 14.082211 14.299751 12.527037 0.000000 36 H 12.527069 14.299740 14.082234 12.023087 2.484726 36 36 H 0.000000 Stoichiometry C22H14 Framework group CS[SG(C22H14)] Deg. of freedom 69 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 1.409661 0.000000 2 6 0 1.223308 0.726978 0.000000 3 6 0 1.223308 -0.726955 0.000000 4 6 0 0.000005 -1.409646 0.000000 5 6 0 -1.223304 0.726967 0.000000 6 1 0 -0.000004 2.494423 0.000000 7 6 0 2.455555 1.407097 0.000000 8 6 0 2.455546 -1.407086 0.000000 9 6 0 -2.455551 -1.407080 0.000000 10 6 0 -3.667649 -0.722713 0.000000 11 6 0 -3.667649 0.722722 0.000000 12 6 0 -2.455550 1.407083 0.000000 13 6 0 -1.223302 -0.726959 0.000000 14 1 0 0.000004 -2.494408 0.000000 15 1 0 -2.455574 -2.491847 0.000000 16 6 0 -4.920675 -1.406668 0.000000 17 6 0 -4.920675 1.406678 0.000000 18 1 0 -2.455565 2.491850 0.000000 19 6 0 3.667645 -0.722722 0.000000 20 6 0 3.667649 0.722713 0.000000 21 6 0 4.920674 -1.406692 0.000000 22 6 0 6.098580 -0.712398 0.000000 23 6 0 6.098592 0.712367 0.000000 24 6 0 4.920684 1.406654 0.000000 25 6 0 -6.098595 -0.712381 0.000000 26 6 0 -6.098595 0.712390 0.000000 27 1 0 2.455590 2.491862 0.000000 28 1 0 2.455557 -2.491852 0.000000 29 1 0 -4.917136 -2.489635 0.000000 30 1 0 -4.917136 2.489645 0.000000 31 1 0 4.917129 -2.489659 0.000000 32 1 0 7.041103 -1.242360 0.000000 33 1 0 7.041125 1.242311 0.000000 34 1 0 4.917110 2.489621 0.000000 35 1 0 -7.041109 -1.242359 0.000000 36 1 0 -7.041109 1.242368 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3254620 0.1181881 0.1085123 Standard basis: 4-31G** (6D, 7F) There are 298 symmetry adapted basis functions of A' symmetry. There are 102 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 400 basis functions, 670 primitive gaussians, 400 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1496.3944687282 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 400 RedAO= T NBF= 298 102 NBsUse= 400 1.00D-06 NBFU= 298 102 Initial guess read from the read-write file. 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") (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -840.445650429 A.U. after 15 cycles Convg = 0.4820D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 23 400 NBasis= 400 NAE= 73 NBE= 73 NFC= 22 NFV= 0 NROrb= 378 NOA= 51 NOB= 51 NVA= 327 NVB= 327 Disk-based method using ON**2 memory for 51 occupieds at a time. Estimated scratch disk usage= 3832712032 words. Actual scratch disk usage= 3797222240 words. JobTyp=1 Pass 1: I= 23 to 73 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1529775346D+00 E2= -0.3907970378D+00 alpha-beta T2 = 0.7670167589D+00 E2= -0.2103787004D+01 beta-beta T2 = 0.1529775346D+00 E2= -0.3907970378D+00 ANorm= 0.1439781868D+01 E2 = -0.2885381080D+01 EUMP2 = -0.84333103150857D+03 IDoAtm=111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=1.09D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.79D-04 Max=2.91D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.51D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=9.52D-05 Max=4.69D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=1.62D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=4.64D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.76D-06 Max=1.70D-04 LinEq1: Iter= 7 NonCon= 1 RMS=9.03D-07 Max=5.04D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.81D-07 Max=7.90D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.52D-08 Max=4.34D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.73D-08 Max=5.90D-07 LinEq1: Iter= 11 NonCon= 1 RMS=5.13D-09 Max=1.76D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.47D-09 Max=4.16D-08 LinEq1: Iter= 13 NonCon= 1 RMS=3.90D-10 Max=1.13D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.45D-10 Max=4.54D-09 LinEq1: Iter= 15 NonCon= 1 RMS=4.85D-11 Max=2.76D-09 LinEq1: Iter= 16 NonCon= 0 RMS=1.47D-11 Max=8.54D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000945803 0.000000000 0.000536156 2 6 -0.000616230 0.000000000 -0.000173279 3 6 0.000466748 0.000000000 0.000440032 4 6 -0.000944622 0.000000000 -0.000540112 5 6 -0.000467816 0.000000000 -0.000440709 6 1 -0.000484365 0.000000000 -0.000275381 7 6 0.000954587 0.000000000 -0.000329483 8 6 -0.000201097 0.000000000 -0.000989021 9 6 -0.000952857 0.000000000 0.000336992 10 6 0.000401983 0.000000000 -0.000698549 11 6 0.000396204 0.000000000 -0.000703015 12 6 0.000195069 0.000000000 0.000987510 13 6 0.000621440 0.000000000 0.000175078 14 1 0.000483993 0.000000000 0.000275583 15 1 0.000587207 0.000000000 0.000043799 16 6 -0.000910674 0.000000000 0.000975040 17 6 -0.000371993 0.000000000 0.001282038 18 1 -0.000337832 0.000000000 -0.000482843 19 6 -0.000392985 0.000000000 0.000707989 20 6 -0.000399807 0.000000000 0.000700111 21 6 0.000375534 0.000000000 -0.001294444 22 6 -0.001677518 0.000000000 -0.000658275 23 6 0.001429706 0.000000000 0.001103539 24 6 0.000909295 0.000000000 -0.000989824 25 6 -0.001431612 0.000000000 -0.001096756 26 6 0.001674936 0.000000000 0.000668749 27 1 -0.000588351 0.000000000 -0.000044821 28 1 0.000338332 0.000000000 0.000482712 29 1 0.000595312 0.000000000 -0.000016736 30 1 -0.000290245 0.000000000 -0.000520020 31 1 0.000289714 0.000000000 0.000520086 32 1 0.000209180 0.000000000 0.000570514 33 1 -0.000597734 0.000000000 0.000110650 34 1 -0.000597933 0.000000000 0.000020495 35 1 0.000596120 0.000000000 -0.000113534 36 1 -0.000207494 0.000000000 -0.000570270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677518 RMS 0.000575773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001024974 RMS 0.000237433 Search for a local minimum. Step number 3 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.34D-04 DEPred=-3.73D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 5.41D-02 DXNew= 7.1042D-01 1.6220D-01 Trust test= 1.16D+00 RLast= 5.41D-02 DXMaxT set to 4.22D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01690 0.01692 0.01740 0.01740 0.01831 Eigenvalues --- 0.01832 0.01863 0.01864 0.01908 0.01915 Eigenvalues --- 0.01930 0.01950 0.01959 0.01960 0.01989 Eigenvalues --- 0.01992 0.02103 0.02103 0.02109 0.02109 Eigenvalues --- 0.02109 0.02127 0.02128 0.02131 0.02132 Eigenvalues --- 0.02167 0.02169 0.02182 0.02185 0.02277 Eigenvalues --- 0.02277 0.02431 0.02432 0.13606 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.22000 0.22000 0.22130 Eigenvalues --- 0.22490 0.22500 0.22987 0.23242 0.23712 Eigenvalues --- 0.23892 0.24155 0.24548 0.24574 0.25000 Eigenvalues --- 0.25000 0.25000 0.32303 0.34005 0.34005 Eigenvalues --- 0.34005 0.34005 0.34006 0.34093 0.34140 Eigenvalues --- 0.34140 0.34140 0.34212 0.34252 0.34252 Eigenvalues --- 0.34252 0.35004 0.35924 0.37455 0.37464 Eigenvalues --- 0.37718 0.38176 0.39213 0.39416 0.39992 Eigenvalues --- 0.40104 0.40191 0.41518 0.41935 0.42057 Eigenvalues --- 0.42747 0.45050 0.45870 0.46206 0.47840 Eigenvalues --- 0.47846 0.49062 0.49226 0.51812 0.51812 Eigenvalues --- 0.52071 0.534241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47163346D-05 EMin= 1.68956023D-02 Quartic linear search produced a step of 0.19474. Iteration 1 RMS(Cart)= 0.00145637 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64733 -0.00004 -0.00027 0.00024 -0.00003 2.64730 R2 2.64733 -0.00004 -0.00027 0.00023 -0.00004 2.64730 R3 2.04990 0.00056 0.00008 0.00137 0.00145 2.05135 R4 2.74753 0.00024 0.00252 -0.00065 0.00187 2.74940 R5 2.65975 -0.00010 -0.00206 0.00109 -0.00097 2.65877 R6 2.64733 -0.00004 -0.00027 0.00024 -0.00003 2.64730 R7 2.65974 -0.00010 -0.00207 0.00110 -0.00097 2.65878 R8 2.64733 -0.00004 -0.00027 0.00023 -0.00004 2.64730 R9 2.04990 0.00056 0.00008 0.00136 0.00145 2.05135 R10 2.65974 -0.00010 -0.00206 0.00109 -0.00097 2.65877 R11 2.74752 0.00025 0.00253 -0.00064 0.00188 2.74940 R12 2.63042 0.00039 0.00120 0.00039 0.00159 2.63201 R13 2.04991 0.00053 0.00009 0.00128 0.00137 2.05128 R14 2.63041 0.00039 0.00121 0.00039 0.00160 2.63201 R15 2.04991 0.00053 0.00009 0.00128 0.00136 2.05128 R16 2.63042 0.00039 0.00121 0.00039 0.00160 2.63201 R17 2.65975 -0.00010 -0.00206 0.00108 -0.00098 2.65878 R18 2.04991 0.00053 0.00008 0.00128 0.00136 2.05127 R19 2.73148 -0.00011 0.00052 -0.00045 0.00006 2.73154 R20 2.69766 -0.00035 -0.00236 0.00052 -0.00184 2.69582 R21 2.63041 0.00039 0.00121 0.00039 0.00160 2.63201 R22 2.69766 -0.00036 -0.00236 0.00052 -0.00184 2.69582 R23 2.04991 0.00053 0.00008 0.00128 0.00136 2.05128 R24 2.58384 0.00070 0.00141 0.00077 0.00217 2.58601 R25 2.04652 0.00051 -0.00008 0.00132 0.00124 2.04776 R26 2.58384 0.00070 0.00141 0.00077 0.00217 2.58601 R27 2.04652 0.00051 -0.00008 0.00132 0.00124 2.04776 R28 2.73148 -0.00011 0.00057 -0.00049 0.00008 2.73156 R29 2.69768 -0.00036 -0.00238 0.00052 -0.00186 2.69582 R30 2.69766 -0.00035 -0.00238 0.00054 -0.00184 2.69582 R31 2.58382 0.00071 0.00141 0.00078 0.00219 2.58601 R32 2.04652 0.00051 -0.00008 0.00132 0.00124 2.04776 R33 2.69242 -0.00102 -0.00192 -0.00150 -0.00342 2.68899 R34 2.04336 0.00057 -0.00016 0.00157 0.00141 2.04477 R35 2.58382 0.00071 0.00140 0.00079 0.00219 2.58601 R36 2.04336 0.00057 -0.00017 0.00157 0.00141 2.04477 R37 2.04652 0.00051 -0.00007 0.00131 0.00124 2.04776 R38 2.69243 -0.00102 -0.00191 -0.00152 -0.00343 2.68900 R39 2.04336 0.00057 -0.00016 0.00157 0.00141 2.04477 R40 2.04336 0.00057 -0.00016 0.00157 0.00141 2.04477 A1 2.12356 0.00027 0.00079 0.00096 0.00174 2.12530 A2 2.07981 -0.00014 -0.00039 -0.00048 -0.00087 2.07894 A3 2.07981 -0.00014 -0.00039 -0.00048 -0.00087 2.07894 A4 2.07981 -0.00014 -0.00039 -0.00047 -0.00087 2.07894 A5 2.12825 0.00019 0.00055 0.00075 0.00130 2.12955 A6 2.07512 -0.00005 -0.00015 -0.00028 -0.00043 2.07469 A7 2.07982 -0.00014 -0.00039 -0.00048 -0.00087 2.07894 A8 2.07513 -0.00006 -0.00016 -0.00028 -0.00044 2.07470 A9 2.12824 0.00020 0.00055 0.00076 0.00131 2.12955 A10 2.12356 0.00028 0.00079 0.00096 0.00174 2.12530 A11 2.07982 -0.00014 -0.00039 -0.00048 -0.00087 2.07894 A12 2.07981 -0.00014 -0.00039 -0.00048 -0.00087 2.07894 A13 2.12825 0.00019 0.00055 0.00075 0.00130 2.12955 A14 2.07982 -0.00014 -0.00039 -0.00048 -0.00087 2.07894 A15 2.07512 -0.00005 -0.00016 -0.00027 -0.00043 2.07469 A16 2.12326 0.00014 0.00058 0.00045 0.00103 2.12429 A17 2.07516 0.00019 0.00068 0.00093 0.00161 2.07676 A18 2.08477 -0.00033 -0.00126 -0.00138 -0.00264 2.08213 A19 2.12326 0.00014 0.00058 0.00045 0.00103 2.12429 A20 2.07514 0.00019 0.00068 0.00094 0.00162 2.07676 A21 2.08478 -0.00033 -0.00126 -0.00139 -0.00264 2.08213 A22 2.12327 0.00014 0.00057 0.00045 0.00102 2.12429 A23 2.08477 -0.00033 -0.00125 -0.00138 -0.00263 2.08214 A24 2.07515 0.00019 0.00068 0.00094 0.00162 2.07676 A25 2.08479 -0.00008 -0.00042 -0.00017 -0.00059 2.08420 A26 2.12795 0.00008 0.00023 0.00037 0.00060 2.12856 A27 2.07044 0.00001 0.00018 -0.00020 -0.00002 2.07043 A28 2.08479 -0.00008 -0.00042 -0.00017 -0.00058 2.08420 A29 2.07044 0.00001 0.00018 -0.00020 -0.00002 2.07043 A30 2.12796 0.00008 0.00023 0.00037 0.00060 2.12856 A31 2.12328 0.00014 0.00058 0.00044 0.00101 2.12429 A32 2.07514 0.00019 0.00069 0.00094 0.00163 2.07676 A33 2.08477 -0.00033 -0.00126 -0.00138 -0.00264 2.08213 A34 2.07981 -0.00014 -0.00039 -0.00048 -0.00087 2.07894 A35 2.12825 0.00019 0.00055 0.00075 0.00130 2.12955 A36 2.07512 -0.00005 -0.00015 -0.00027 -0.00043 2.07470 A37 2.10934 0.00002 -0.00009 0.00023 0.00014 2.10948 A38 2.06717 0.00031 0.00109 0.00141 0.00250 2.06967 A39 2.10667 -0.00033 -0.00099 -0.00164 -0.00264 2.10403 A40 2.10934 0.00002 -0.00009 0.00023 0.00014 2.10948 A41 2.06718 0.00031 0.00109 0.00141 0.00250 2.06967 A42 2.10667 -0.00033 -0.00099 -0.00164 -0.00264 2.10403 A43 2.08479 -0.00008 -0.00042 -0.00017 -0.00059 2.08420 A44 2.12795 0.00008 0.00023 0.00038 0.00061 2.12856 A45 2.07045 0.00001 0.00019 -0.00021 -0.00002 2.07043 A46 2.08480 -0.00008 -0.00043 -0.00017 -0.00060 2.08420 A47 2.12795 0.00008 0.00027 0.00035 0.00062 2.12857 A48 2.07043 0.00001 0.00016 -0.00018 -0.00002 2.07041 A49 2.10933 0.00002 -0.00010 0.00025 0.00015 2.10948 A50 2.06718 0.00031 0.00108 0.00141 0.00249 2.06967 A51 2.10668 -0.00033 -0.00098 -0.00166 -0.00264 2.10404 A52 2.10342 -0.00003 -0.00009 -0.00005 -0.00014 2.10328 A53 2.09676 -0.00020 -0.00125 -0.00069 -0.00194 2.09482 A54 2.08301 0.00023 0.00134 0.00074 0.00208 2.08509 A55 2.10339 -0.00003 -0.00009 -0.00003 -0.00012 2.10327 A56 2.08301 0.00023 0.00135 0.00074 0.00208 2.08509 A57 2.09678 -0.00020 -0.00126 -0.00070 -0.00196 2.09482 A58 2.10935 0.00002 -0.00008 0.00022 0.00014 2.10949 A59 2.06713 0.00031 0.00107 0.00145 0.00252 2.06965 A60 2.10670 -0.00033 -0.00100 -0.00167 -0.00266 2.10404 A61 2.10340 -0.00003 -0.00009 -0.00003 -0.00012 2.10328 A62 2.09675 -0.00020 -0.00125 -0.00069 -0.00194 2.09481 A63 2.08304 0.00023 0.00134 0.00073 0.00206 2.08510 A64 2.10340 -0.00003 -0.00009 -0.00003 -0.00012 2.10328 A65 2.09675 -0.00020 -0.00125 -0.00069 -0.00194 2.09481 A66 2.08304 0.00023 0.00134 0.00073 0.00206 2.08510 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 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D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.005827 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-2.439196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003597 0.000000 -0.002161 2 6 0 -0.015772 0.000000 1.398676 3 6 0 1.249117 0.000000 2.117599 4 6 0 2.446465 0.000000 1.390377 5 6 0 1.193750 0.000000 -0.729383 6 1 0 -0.947341 0.000000 -0.538556 7 6 0 -1.215197 0.000000 2.134151 8 6 0 1.230916 0.000000 3.524445 9 6 0 3.658066 0.000000 -0.745934 10 6 0 3.662844 0.000000 -2.138728 11 6 0 2.406173 0.000000 -2.852980 12 6 0 1.211953 0.000000 -2.136228 13 6 0 2.458639 0.000000 -0.010460 14 1 0 3.390209 0.000000 1.926771 15 1 0 4.602881 0.000000 -0.211511 16 6 0 4.875789 0.000000 -2.889634 17 6 0 2.430717 0.000000 -4.279337 18 1 0 0.269356 0.000000 -2.674555 19 6 0 0.036698 0.000000 4.241201 20 6 0 -1.219982 0.000000 3.526944 21 6 0 0.012160 0.000000 5.667558 22 6 0 -1.174404 0.000000 6.349277 23 6 0 -2.411505 0.000000 5.646155 24 6 0 -2.432915 0.000000 4.277867 25 6 0 4.854383 0.000000 -4.257925 26 6 0 3.617282 0.000000 -4.961054 27 1 0 -2.160014 0.000000 1.599731 28 1 0 2.173515 0.000000 4.062767 29 1 0 5.817475 0.000000 -2.353468 30 1 0 1.488221 0.000000 -4.814080 31 1 0 0.954659 0.000000 6.202292 32 1 0 -1.177149 0.000000 7.431319 33 1 0 -3.339769 0.000000 6.202164 34 1 0 -3.374600 0.000000 3.741695 35 1 0 5.782652 0.000000 -4.813926 36 1 0 3.620026 0.000000 -6.043095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400889 0.000000 3 C 2.462250 1.454921 0.000000 4 C 2.818149 2.462251 1.400890 0.000000 5 C 1.400889 2.447770 2.847520 2.462250 0.000000 6 H 1.085529 2.149578 3.446678 3.903677 2.149577 7 C 2.455973 1.406963 2.464370 3.736438 3.742038 8 C 3.736438 2.464371 1.406964 2.455973 4.253990 9 C 3.736439 4.253991 3.742039 2.455973 2.464372 10 C 4.243549 5.103473 4.893096 3.732848 2.843005 11 C 3.732850 4.893097 5.103473 4.243548 2.445330 12 C 2.455973 3.742039 4.253989 3.736437 1.406963 13 C 2.462250 2.847521 2.447769 1.400889 1.454921 14 H 3.903677 3.446678 2.149578 1.085528 3.446678 15 H 4.611233 4.891284 4.083196 2.686294 3.448242 16 C 5.669736 6.505149 6.182647 4.921393 4.268969 17 C 4.921394 6.182648 6.505148 5.669735 3.759290 18 H 2.686297 4.083198 4.891285 4.611233 2.153647 19 C 4.243553 2.843010 2.445332 3.732851 5.103477 20 C 3.732851 2.445332 2.843010 4.243554 4.893099 21 C 5.669740 4.268973 3.759291 4.921394 6.505152 22 C 6.458448 5.084376 4.876531 6.140145 7.464287 23 C 6.140154 4.876538 5.084375 6.458446 7.324298 24 C 4.921404 3.759298 4.268972 5.669739 6.182657 25 C 6.458444 7.464284 7.324291 6.140145 5.084372 26 C 6.140145 7.324291 7.464283 6.458443 4.876530 27 H 2.686297 2.153647 3.448241 4.611234 4.083198 28 H 4.611231 3.448240 2.153646 2.686293 4.891282 29 H 6.278019 6.935803 6.392208 5.037865 4.900662 30 H 5.037865 6.392208 6.935801 6.278018 4.095298 31 H 6.278017 4.900660 4.095294 5.037858 6.935798 32 H 7.525546 6.143418 5.841437 7.044399 8.498130 33 H 7.044409 5.841443 6.143415 7.525543 8.282460 34 H 5.037868 4.095297 4.900658 6.278016 6.392210 35 H 7.525540 8.498126 8.282449 7.044396 6.143412 36 H 7.044397 8.282450 8.498125 7.525539 5.841434 6 7 8 9 10 6 H 0.000000 7 C 2.686096 0.000000 8 C 4.610074 2.813607 0.000000 9 C 4.610074 5.660705 4.911944 0.000000 10 C 4.879995 6.484811 6.163262 1.392802 0.000000 11 C 4.074631 6.163263 6.484811 2.450893 1.445468 12 C 2.686095 4.911944 5.660704 2.813607 2.450892 13 C 3.446677 4.253990 3.742039 1.406964 2.445329 14 H 4.989206 4.610072 2.686095 2.686094 4.074631 15 H 5.559849 6.273131 5.032645 1.085488 2.144256 16 C 6.279841 7.895475 7.377364 2.465420 1.426568 17 C 5.040309 7.377365 7.895475 3.740497 2.469887 18 H 2.458219 5.032649 6.273132 3.899094 3.435530 19 C 4.880001 2.450897 1.392802 6.163264 7.338421 20 C 4.074632 1.392801 2.450899 6.484816 7.479427 21 C 6.279848 3.740503 2.465421 7.377365 8.617748 22 C 6.891575 4.215323 3.710154 8.584567 9.769606 23 C 6.355661 3.710165 4.215316 8.814675 9.874316 24 C 5.040323 2.465431 3.740495 7.895481 8.850478 25 C 6.891567 8.814672 8.584567 3.710155 2.431205 26 C 6.355649 8.584567 8.814671 4.215317 2.822693 27 H 2.458221 1.085488 3.899093 6.273134 6.919664 28 H 5.559849 3.899093 1.085488 5.032643 6.377824 29 H 7.004045 8.342494 7.455627 2.692065 2.165306 30 H 4.920576 7.455628 8.342493 4.610644 3.447679 31 H 7.004045 4.610645 2.692060 7.455619 8.769657 32 H 7.973188 5.297304 4.589384 9.499830 10.724333 33 H 7.152694 4.589394 5.297296 9.861327 10.890687 34 H 4.920583 2.692066 4.610637 8.342494 9.170877 35 H 7.973179 9.861322 9.499828 4.589382 3.413249 36 H 7.152677 9.499828 9.861321 5.297297 3.904601 11 12 13 14 15 11 C 0.000000 12 C 1.392802 0.000000 13 C 2.843005 2.464369 0.000000 14 H 4.879995 4.610072 2.149578 0.000000 15 H 3.435533 3.899093 2.153647 2.458216 0.000000 16 C 2.469887 3.740496 3.759289 5.040309 2.691992 17 C 1.426567 2.465421 4.268968 6.279841 4.611453 18 H 2.144254 1.085488 3.448241 5.559849 4.984579 19 C 7.479427 6.484815 4.893099 4.074631 6.377827 20 C 7.338422 6.163264 5.103477 4.880001 6.919666 21 C 8.850473 7.895478 6.182648 5.040307 7.459100 22 C 9.874314 8.814675 7.324292 6.355647 8.741909 23 C 9.769613 8.584575 7.464288 6.891567 9.138593 24 C 8.617758 7.377375 6.505155 6.279842 8.346073 25 C 2.822693 4.215317 4.876530 6.355649 4.054222 26 C 2.431205 3.710155 5.084371 6.891567 4.850727 27 H 6.377830 5.032649 4.891286 5.559850 7.001240 28 H 6.919660 6.273128 4.083194 2.458215 4.916429 29 H 3.447679 4.610643 4.095298 4.920576 2.462360 30 H 2.165305 2.692065 4.900661 7.004044 5.557405 31 H 9.170870 8.342489 6.392202 4.920567 7.378781 32 H 10.890684 9.861326 8.282453 7.152678 9.582359 33 H 10.724341 9.499840 8.498131 7.973179 10.208865 34 H 8.769668 7.455632 6.935801 7.004040 8.903260 35 H 3.904602 5.297297 5.841434 7.152677 4.751219 36 H 3.413249 4.589382 6.143411 7.973179 5.913829 16 17 18 19 20 16 C 0.000000 17 C 2.812410 0.000000 18 H 4.611451 2.691989 0.000000 19 C 8.617750 8.850474 6.919668 0.000000 20 C 8.850474 8.617750 6.377830 1.445478 0.000000 21 C 9.842785 10.236705 8.346076 1.426568 2.469899 22 C 11.043655 11.223383 9.138599 2.431204 2.822701 23 C 11.223384 11.043663 8.741924 2.822693 2.431210 24 C 10.236709 9.842796 7.459117 2.469885 1.426566 25 C 1.368458 2.423761 4.850725 9.769607 9.874314 26 C 2.423761 1.368458 4.054219 9.874314 9.769607 27 H 8.346072 7.459105 4.916438 3.435536 2.144251 28 H 7.459099 8.346067 7.001237 2.144255 3.435539 29 H 1.083627 3.896037 5.557403 8.769666 9.170880 30 H 3.896037 1.083627 2.462357 9.170880 8.769666 31 H 9.901434 10.585050 8.903261 2.165302 3.447688 32 H 11.964954 12.253822 10.208871 3.413250 3.904610 33 H 12.253823 11.964964 9.582376 3.904600 3.413254 34 H 10.585057 9.901447 7.378799 3.447674 2.165294 35 H 2.127275 3.394297 5.913826 10.724333 10.890684 36 H 3.394297 2.127275 4.751216 10.890683 10.724333 21 22 23 24 25 21 C 0.000000 22 C 1.368458 0.000000 23 C 2.423759 1.422954 0.000000 24 C 2.812407 2.423755 1.368456 0.000000 25 C 11.043655 12.200779 12.283482 11.223388 0.000000 26 C 11.223381 12.283478 12.200785 11.043665 1.422958 27 H 4.611459 4.850733 4.054232 2.692004 9.138594 28 H 2.691990 4.054219 4.850725 4.611449 8.741908 29 H 9.901441 11.163519 11.476501 10.585062 2.134128 30 H 10.585059 11.476503 11.163529 9.901454 3.411796 31 H 1.083627 2.134131 3.411796 3.896033 11.163511 32 H 2.127277 1.082045 2.170356 3.394291 13.153622 33 H 3.394294 2.170356 1.082044 2.127277 13.287497 34 H 3.896035 3.411795 2.134132 1.083629 11.476501 35 H 11.964952 13.153621 13.287494 12.253825 1.082045 36 H 12.253819 13.287492 13.153628 11.964963 2.170361 26 27 28 29 30 26 C 0.000000 27 H 8.741914 0.000000 28 H 9.138588 4.984579 0.000000 29 H 3.411796 8.903265 7.378788 0.000000 30 H 2.134128 7.378794 8.903260 4.979664 0.000000 31 H 11.476491 5.557406 2.462352 9.841139 11.029286 32 H 13.287493 5.913835 4.751220 12.027752 12.532118 33 H 13.153631 4.751233 5.913825 12.532117 12.027765 34 H 11.163523 2.462362 5.557398 11.029291 9.841154 35 H 2.170362 10.208866 9.582356 2.460705 4.294430 36 H 1.082045 9.582362 10.208860 4.294430 2.460705 31 32 33 34 35 31 H 0.000000 32 H 2.460713 0.000000 33 H 4.294428 2.487518 0.000000 34 H 4.979661 4.294429 2.460716 0.000000 35 H 12.027742 14.084916 14.302895 12.532115 0.000000 36 H 12.532106 14.302891 14.084925 12.027755 2.487530 36 36 H 0.000000 Stoichiometry C22H14 Framework group CS[SG(C22H14)] Deg. of freedom 69 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.409077 0.000000 2 6 0 1.223884 -0.727464 0.000000 3 6 0 1.223884 0.727457 0.000000 4 6 0 -0.000001 1.409072 0.000000 5 6 0 -1.223886 -0.727463 0.000000 6 1 0 -0.000002 -2.494606 0.000000 7 6 0 2.455971 -1.406806 0.000000 8 6 0 2.455971 1.406801 0.000000 9 6 0 -2.455973 1.406802 0.000000 10 6 0 -3.669210 0.722732 0.000000 11 6 0 -3.669211 -0.722735 0.000000 12 6 0 -2.455973 -1.406805 0.000000 13 6 0 -1.223886 0.727458 0.000000 14 1 0 -0.000001 2.494600 0.000000 15 1 0 -2.458216 2.492288 0.000000 16 6 0 -4.921393 1.406204 0.000000 17 6 0 -4.921394 -1.406206 0.000000 18 1 0 -2.458220 -2.492291 0.000000 19 6 0 3.669211 0.722735 0.000000 20 6 0 3.669211 -0.722742 0.000000 21 6 0 4.921392 1.406211 0.000000 22 6 0 6.100389 0.711487 0.000000 23 6 0 6.100395 -0.711467 0.000000 24 6 0 4.921402 -1.406196 0.000000 25 6 0 -6.100390 0.711478 0.000000 26 6 0 -6.100390 -0.711479 0.000000 27 1 0 2.458218 -2.492292 0.000000 28 1 0 2.458213 2.492287 0.000000 29 1 0 -4.920575 2.489831 0.000000 30 1 0 -4.920576 -2.489833 0.000000 31 1 0 4.920564 2.489837 0.000000 32 1 0 7.042458 1.243773 0.000000 33 1 0 7.042467 -1.243745 0.000000 34 1 0 4.920578 -2.489824 0.000000 35 1 0 -7.042457 1.243764 0.000000 36 1 0 -7.042458 -1.243765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259420 0.1181224 0.1084602 Standard basis: 4-31G** (6D, 7F) There are 298 symmetry adapted basis functions of A' symmetry. There are 102 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 400 basis functions, 670 primitive gaussians, 400 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1496.1733288381 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 400 RedAO= T NBF= 298 102 NBsUse= 400 1.00D-06 NBFU= 298 102 Initial guess read from the read-write file. 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") (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -840.445045313 A.U. after 16 cycles Convg = 0.4065D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 23 400 NBasis= 400 NAE= 73 NBE= 73 NFC= 22 NFV= 0 NROrb= 378 NOA= 51 NOB= 51 NVA= 327 NVB= 327 Disk-based method using ON**2 memory for 51 occupieds at a time. Estimated scratch disk usage= 3827860192 words. Actual scratch disk usage= 3791999200 words. JobTyp=1 Pass 1: I= 23 to 73 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1531313300D+00 E2= -0.3909403667D+00 alpha-beta T2 = 0.7675633583D+00 E2= -0.2104130429D+01 beta-beta T2 = 0.1531313300D+00 E2= -0.3909403667D+00 ANorm= 0.1440078476D+01 E2 = -0.2886011162D+01 EUMP2 = -0.84333105647501D+03 IDoAtm=111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=2.73D-03 Max=1.09D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.79D-04 Max=2.89D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.51D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=9.52D-05 Max=4.68D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=1.61D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=4.63D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.76D-06 Max=1.69D-04 LinEq1: Iter= 7 NonCon= 1 RMS=9.02D-07 Max=5.02D-05 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-07 Max=8.12D-06 LinEq1: Iter= 9 NonCon= 1 RMS=7.76D-08 Max=4.48D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.76D-08 Max=5.95D-07 LinEq1: Iter= 11 NonCon= 1 RMS=5.24D-09 Max=1.79D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.50D-09 Max=4.24D-08 LinEq1: Iter= 13 NonCon= 1 RMS=3.99D-10 Max=1.17D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.49D-10 Max=4.62D-09 LinEq1: Iter= 15 NonCon= 1 RMS=4.94D-11 Max=2.91D-09 LinEq1: Iter= 16 NonCon= 0 RMS=1.50D-11 Max=8.82D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000057334 0.000000000 0.000032519 2 6 0.000192764 0.000000000 0.000034254 3 6 -0.000127437 0.000000000 -0.000147291 4 6 -0.000058066 0.000000000 -0.000032645 5 6 0.000127659 0.000000000 0.000147981 6 1 -0.000062062 0.000000000 -0.000035169 7 6 -0.000031840 0.000000000 0.000050628 8 6 -0.000028339 0.000000000 0.000050599 9 6 0.000027929 0.000000000 -0.000050399 10 6 -0.000071642 0.000000000 0.000050821 11 6 -0.000006487 0.000000000 0.000088402 12 6 0.000027965 0.000000000 -0.000051357 13 6 -0.000191404 0.000000000 -0.000033803 14 1 0.000062114 0.000000000 0.000035314 15 1 0.000064677 0.000000000 0.000005187 16 6 -0.000025950 0.000000000 0.000093633 17 6 -0.000067258 0.000000000 0.000070137 18 1 -0.000037526 0.000000000 -0.000052553 19 6 0.000002496 0.000000000 -0.000091880 20 6 0.000081332 0.000000000 -0.000043715 21 6 0.000066840 0.000000000 -0.000072118 22 6 -0.000102962 0.000000000 -0.000083257 23 6 0.000126813 0.000000000 0.000045903 24 6 0.000022757 0.000000000 -0.000099783 25 6 -0.000127522 0.000000000 -0.000045950 26 6 0.000104790 0.000000000 0.000085910 27 1 -0.000064373 0.000000000 -0.000005690 28 1 0.000037706 0.000000000 0.000052904 29 1 0.000070059 0.000000000 -0.000023576 30 1 -0.000015598 0.000000000 -0.000072322 31 1 0.000015736 0.000000000 0.000073107 32 1 0.000057733 0.000000000 0.000041952 33 1 -0.000066191 0.000000000 -0.000027995 34 1 -0.000070573 0.000000000 0.000025282 35 1 0.000065736 0.000000000 0.000027426 36 1 -0.000057210 0.000000000 -0.000042458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192764 RMS 0.000059958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120253 RMS 0.000038205 Search for a local minimum. Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.50D-05 DEPred=-2.44D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.59D-02 DXNew= 7.1042D-01 4.7752D-02 Trust test= 1.02D+00 RLast= 1.59D-02 DXMaxT set to 4.22D-01 Eigenvalues --- 0.01690 0.01692 0.01740 0.01740 0.01831 Eigenvalues --- 0.01833 0.01863 0.01864 0.01908 0.01916 Eigenvalues --- 0.01930 0.01950 0.01959 0.01960 0.01988 Eigenvalues --- 0.01992 0.02102 0.02102 0.02109 0.02109 Eigenvalues --- 0.02109 0.02126 0.02126 0.02131 0.02131 Eigenvalues --- 0.02166 0.02167 0.02182 0.02185 0.02277 Eigenvalues --- 0.02277 0.02431 0.02431 0.12554 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.22000 0.22000 0.22436 Eigenvalues --- 0.22491 0.22878 0.23242 0.23711 0.23747 Eigenvalues --- 0.23891 0.24154 0.24547 0.24573 0.25000 Eigenvalues --- 0.25000 0.25000 0.32369 0.34005 0.34005 Eigenvalues --- 0.34005 0.34005 0.34007 0.34109 0.34140 Eigenvalues --- 0.34140 0.34140 0.34220 0.34252 0.34252 Eigenvalues --- 0.34252 0.35008 0.35871 0.36829 0.37453 Eigenvalues --- 0.37462 0.37720 0.39365 0.39416 0.39990 Eigenvalues --- 0.40103 0.40192 0.41029 0.41586 0.41932 Eigenvalues --- 0.42057 0.45052 0.45870 0.46010 0.47840 Eigenvalues --- 0.47845 0.49064 0.49768 0.51810 0.51810 Eigenvalues --- 0.52176 0.534251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.60149090D-07. DIIS coeffs: 1.03308 -0.03308 Iteration 1 RMS(Cart)= 0.00032541 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.64D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64730 -0.00010 0.00000 -0.00020 -0.00020 2.64709 R2 2.64730 -0.00010 0.00000 -0.00020 -0.00020 2.64709 R3 2.05135 0.00007 0.00005 0.00015 0.00020 2.05155 R4 2.74940 -0.00011 0.00006 -0.00029 -0.00023 2.74917 R5 2.65877 -0.00001 -0.00003 0.00001 -0.00003 2.65875 R6 2.64730 -0.00010 0.00000 -0.00020 -0.00020 2.64709 R7 2.65878 -0.00001 -0.00003 0.00000 -0.00003 2.65875 R8 2.64730 -0.00010 0.00000 -0.00020 -0.00020 2.64709 R9 2.05135 0.00007 0.00005 0.00015 0.00020 2.05155 R10 2.65877 -0.00001 -0.00003 0.00001 -0.00003 2.65875 R11 2.74940 -0.00011 0.00006 -0.00029 -0.00023 2.74917 R12 2.63201 -0.00012 0.00005 -0.00026 -0.00020 2.63181 R13 2.05128 0.00006 0.00005 0.00012 0.00016 2.05144 R14 2.63201 -0.00012 0.00005 -0.00026 -0.00020 2.63181 R15 2.05128 0.00006 0.00005 0.00012 0.00016 2.05144 R16 2.63201 -0.00012 0.00005 -0.00026 -0.00020 2.63181 R17 2.65878 -0.00001 -0.00003 0.00000 -0.00003 2.65875 R18 2.05127 0.00006 0.00005 0.00012 0.00016 2.05144 R19 2.73154 0.00000 0.00000 0.00001 0.00002 2.73155 R20 2.69582 -0.00003 -0.00006 -0.00002 -0.00008 2.69574 R21 2.63201 -0.00012 0.00005 -0.00026 -0.00020 2.63181 R22 2.69582 -0.00003 -0.00006 -0.00002 -0.00008 2.69574 R23 2.05128 0.00006 0.00005 0.00011 0.00016 2.05144 R24 2.58601 0.00000 0.00007 -0.00002 0.00005 2.58606 R25 2.04776 0.00005 0.00004 0.00009 0.00013 2.04789 R26 2.58601 0.00000 0.00007 -0.00002 0.00005 2.58606 R27 2.04776 0.00005 0.00004 0.00009 0.00013 2.04789 R28 2.73156 -0.00001 0.00000 0.00000 0.00000 2.73156 R29 2.69582 -0.00003 -0.00006 -0.00002 -0.00008 2.69574 R30 2.69582 -0.00003 -0.00006 -0.00002 -0.00008 2.69574 R31 2.58601 0.00000 0.00007 -0.00002 0.00005 2.58606 R32 2.04776 0.00005 0.00004 0.00009 0.00013 2.04789 R33 2.68899 -0.00003 -0.00011 -0.00001 -0.00012 2.68887 R34 2.04477 0.00004 0.00005 0.00007 0.00011 2.04488 R35 2.58601 0.00000 0.00007 -0.00002 0.00005 2.58606 R36 2.04477 0.00004 0.00005 0.00007 0.00011 2.04488 R37 2.04776 0.00005 0.00004 0.00009 0.00013 2.04789 R38 2.68900 -0.00003 -0.00011 -0.00002 -0.00013 2.68887 R39 2.04477 0.00004 0.00005 0.00007 0.00011 2.04488 R40 2.04477 0.00004 0.00005 0.00007 0.00011 2.04488 A1 2.12530 -0.00005 0.00006 -0.00022 -0.00017 2.12514 A2 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A3 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A4 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A5 2.12955 -0.00006 0.00004 -0.00026 -0.00022 2.12933 A6 2.07469 0.00003 -0.00001 0.00015 0.00014 2.07483 A7 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A8 2.07470 0.00003 -0.00001 0.00015 0.00014 2.07483 A9 2.12955 -0.00006 0.00004 -0.00026 -0.00022 2.12933 A10 2.12530 -0.00005 0.00006 -0.00022 -0.00016 2.12514 A11 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A12 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A13 2.12955 -0.00006 0.00004 -0.00026 -0.00022 2.12933 A14 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A15 2.07469 0.00003 -0.00001 0.00015 0.00014 2.07483 A16 2.12429 -0.00007 0.00003 -0.00030 -0.00026 2.12403 A17 2.07676 0.00006 0.00005 0.00028 0.00034 2.07710 A18 2.08213 0.00001 -0.00009 0.00002 -0.00007 2.08206 A19 2.12429 -0.00007 0.00003 -0.00030 -0.00026 2.12403 A20 2.07676 0.00006 0.00005 0.00028 0.00034 2.07710 A21 2.08213 0.00001 -0.00009 0.00001 -0.00008 2.08206 A22 2.12429 -0.00007 0.00003 -0.00029 -0.00026 2.12403 A23 2.08214 0.00000 -0.00009 0.00001 -0.00008 2.08206 A24 2.07676 0.00006 0.00005 0.00028 0.00034 2.07710 A25 2.08420 0.00003 -0.00002 0.00014 0.00012 2.08433 A26 2.12856 -0.00005 0.00002 -0.00021 -0.00019 2.12836 A27 2.07043 0.00002 0.00000 0.00007 0.00007 2.07050 A28 2.08420 0.00003 -0.00002 0.00014 0.00012 2.08433 A29 2.07043 0.00002 0.00000 0.00007 0.00007 2.07050 A30 2.12856 -0.00005 0.00002 -0.00021 -0.00019 2.12836 A31 2.12429 -0.00007 0.00003 -0.00030 -0.00026 2.12403 A32 2.07676 0.00006 0.00005 0.00028 0.00034 2.07710 A33 2.08213 0.00001 -0.00009 0.00001 -0.00007 2.08206 A34 2.07894 0.00002 -0.00003 0.00011 0.00008 2.07902 A35 2.12955 -0.00006 0.00004 -0.00026 -0.00022 2.12933 A36 2.07470 0.00003 -0.00001 0.00015 0.00014 2.07483 A37 2.10948 -0.00003 0.00000 -0.00015 -0.00015 2.10933 A38 2.06967 0.00007 0.00008 0.00039 0.00047 2.07014 A39 2.10403 -0.00004 -0.00009 -0.00023 -0.00032 2.10371 A40 2.10948 -0.00003 0.00000 -0.00015 -0.00015 2.10933 A41 2.06967 0.00007 0.00008 0.00039 0.00047 2.07014 A42 2.10403 -0.00004 -0.00009 -0.00023 -0.00032 2.10371 A43 2.08420 0.00003 -0.00002 0.00015 0.00013 2.08432 A44 2.12856 -0.00005 0.00002 -0.00021 -0.00019 2.12836 A45 2.07043 0.00002 0.00000 0.00007 0.00007 2.07050 A46 2.08420 0.00003 -0.00002 0.00015 0.00013 2.08432 A47 2.12857 -0.00005 0.00002 -0.00023 -0.00021 2.12837 A48 2.07041 0.00002 0.00000 0.00008 0.00008 2.07049 A49 2.10948 -0.00003 0.00001 -0.00015 -0.00015 2.10933 A50 2.06967 0.00007 0.00008 0.00039 0.00047 2.07014 A51 2.10404 -0.00004 -0.00009 -0.00024 -0.00033 2.10371 A52 2.10328 0.00002 0.00000 0.00008 0.00008 2.10335 A53 2.09482 -0.00007 -0.00006 -0.00038 -0.00045 2.09437 A54 2.08509 0.00005 0.00007 0.00030 0.00037 2.08546 A55 2.10327 0.00002 0.00000 0.00008 0.00008 2.10335 A56 2.08509 0.00005 0.00007 0.00030 0.00037 2.08547 A57 2.09482 -0.00007 -0.00006 -0.00039 -0.00045 2.09437 A58 2.10949 -0.00004 0.00000 -0.00016 -0.00016 2.10934 A59 2.06965 0.00008 0.00008 0.00040 0.00049 2.07014 A60 2.10404 -0.00004 -0.00009 -0.00024 -0.00033 2.10371 A61 2.10328 0.00002 0.00000 0.00008 0.00008 2.10335 A62 2.09481 -0.00007 -0.00006 -0.00038 -0.00045 2.09437 A63 2.08510 0.00005 0.00007 0.00030 0.00037 2.08547 A64 2.10328 0.00002 0.00000 0.00008 0.00008 2.10335 A65 2.09481 -0.00007 -0.00006 -0.00038 -0.00045 2.09437 A66 2.08510 0.00005 0.00007 0.00030 0.00037 2.08547 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D91 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D95 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D99 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D103 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-5.441365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4009 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0855 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4549 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.407 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.407 -DE/DX = 0.0 ! ! R8 R(4,13) 1.4009 -DE/DX = -0.0001 ! ! R9 R(4,14) 1.0855 -DE/DX = 0.0001 ! ! R10 R(5,12) 1.407 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4549 -DE/DX = -0.0001 ! ! R12 R(7,20) 1.3928 -DE/DX = -0.0001 ! ! R13 R(7,27) 1.0855 -DE/DX = 0.0001 ! ! R14 R(8,19) 1.3928 -DE/DX = -0.0001 ! ! R15 R(8,28) 1.0855 -DE/DX = 0.0001 ! ! R16 R(9,10) 1.3928 -DE/DX = -0.0001 ! ! R17 R(9,13) 1.407 -DE/DX = 0.0 ! ! R18 R(9,15) 1.0855 -DE/DX = 0.0001 ! ! R19 R(10,11) 1.4455 -DE/DX = 0.0 ! ! R20 R(10,16) 1.4266 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3928 -DE/DX = -0.0001 ! ! R22 R(11,17) 1.4266 -DE/DX = 0.0 ! ! R23 R(12,18) 1.0855 -DE/DX = 0.0001 ! ! R24 R(16,25) 1.3685 -DE/DX = 0.0 ! ! R25 R(16,29) 1.0836 -DE/DX = 0.0 ! ! R26 R(17,26) 1.3685 -DE/DX = 0.0 ! ! R27 R(17,30) 1.0836 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4455 -DE/DX = 0.0 ! ! R29 R(19,21) 1.4266 -DE/DX = 0.0 ! ! R30 R(20,24) 1.4266 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3685 -DE/DX = 0.0 ! ! R32 R(21,31) 1.0836 -DE/DX = 0.0 ! ! R33 R(22,23) 1.423 -DE/DX = 0.0 ! ! R34 R(22,32) 1.082 -DE/DX = 0.0 ! ! R35 R(23,24) 1.3685 -DE/DX = 0.0 ! ! R36 R(23,33) 1.082 -DE/DX = 0.0 ! ! R37 R(24,34) 1.0836 -DE/DX = 0.0 ! ! R38 R(25,26) 1.423 -DE/DX = 0.0 ! ! R39 R(25,35) 1.082 -DE/DX = 0.0 ! ! R40 R(26,36) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.7708 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.1146 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.1145 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1146 -DE/DX = 0.0 ! ! A5 A(1,2,7) 122.0142 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 118.8712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1146 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8713 -DE/DX = 0.0 ! ! A9 A(4,3,8) 122.0141 -DE/DX = -0.0001 ! ! A10 A(3,4,13) 121.7708 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.1146 -DE/DX = 0.0 ! ! A12 A(13,4,14) 119.1146 -DE/DX = 0.0 ! ! A13 A(1,5,12) 122.0142 -DE/DX = -0.0001 ! ! A14 A(1,5,13) 119.1146 -DE/DX = 0.0 ! ! A15 A(12,5,13) 118.8712 -DE/DX = 0.0 ! ! A16 A(2,7,20) 121.7131 -DE/DX = -0.0001 ! ! A17 A(2,7,27) 118.9898 -DE/DX = 0.0001 ! ! A18 A(20,7,27) 119.2971 -DE/DX = 0.0 ! ! A19 A(3,8,19) 121.7129 -DE/DX = -0.0001 ! ! A20 A(3,8,28) 118.9896 -DE/DX = 0.0001 ! ! A21 A(19,8,28) 119.2974 -DE/DX = 0.0 ! ! A22 A(10,9,13) 121.7127 -DE/DX = -0.0001 ! ! A23 A(10,9,15) 119.2976 -DE/DX = 0.0 ! ! A24 A(13,9,15) 118.9897 -DE/DX = 0.0001 ! ! A25 A(9,10,11) 119.416 -DE/DX = 0.0 ! ! A26 A(9,10,16) 121.9572 -DE/DX = 0.0 ! ! A27 A(11,10,16) 118.6268 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.4159 -DE/DX = 0.0 ! ! A29 A(10,11,17) 118.6268 -DE/DX = 0.0 ! ! A30 A(12,11,17) 121.9573 -DE/DX = 0.0 ! ! A31 A(5,12,11) 121.7128 -DE/DX = -0.0001 ! ! A32 A(5,12,18) 118.9898 -DE/DX = 0.0001 ! ! A33 A(11,12,18) 119.2973 -DE/DX = 0.0 ! ! A34 A(4,13,5) 119.1146 -DE/DX = 0.0 ! ! A35 A(4,13,9) 122.0141 -DE/DX = -0.0001 ! ! A36 A(5,13,9) 118.8713 -DE/DX = 0.0 ! ! A37 A(10,16,25) 120.8644 -DE/DX = 0.0 ! ! A38 A(10,16,29) 118.5835 -DE/DX = 0.0001 ! ! A39 A(25,16,29) 120.5521 -DE/DX = 0.0 ! ! A40 A(11,17,26) 120.8644 -DE/DX = 0.0 ! ! A41 A(11,17,30) 118.5835 -DE/DX = 0.0001 ! ! A42 A(26,17,30) 120.5521 -DE/DX = 0.0 ! ! A43 A(8,19,20) 119.4158 -DE/DX = 0.0 ! ! A44 A(8,19,21) 121.9573 -DE/DX = 0.0 ! ! A45 A(20,19,21) 118.627 -DE/DX = 0.0 ! ! A46 A(7,20,19) 119.4157 -DE/DX = 0.0 ! ! A47 A(7,20,24) 121.9583 -DE/DX = -0.0001 ! ! A48 A(19,20,24) 118.626 -DE/DX = 0.0 ! ! A49 A(19,21,22) 120.8643 -DE/DX = 0.0 ! ! A50 A(19,21,31) 118.5832 -DE/DX = 0.0001 ! ! A51 A(22,21,31) 120.5525 -DE/DX = 0.0 ! ! A52 A(21,22,23) 120.509 -DE/DX = 0.0 ! ! A53 A(21,22,32) 120.0241 -DE/DX = -0.0001 ! ! A54 A(23,22,32) 119.467 -DE/DX = 0.0001 ! ! A55 A(22,23,24) 120.5087 -DE/DX = 0.0 ! ! A56 A(22,23,33) 119.467 -DE/DX = 0.0001 ! ! A57 A(24,23,33) 120.0242 -DE/DX = -0.0001 ! ! A58 A(20,24,23) 120.8651 -DE/DX = 0.0 ! ! A59 A(20,24,34) 118.5824 -DE/DX = 0.0001 ! ! A60 A(23,24,34) 120.5525 -DE/DX = 0.0 ! ! A61 A(16,25,26) 120.5088 -DE/DX = 0.0 ! ! A62 A(16,25,35) 120.0239 -DE/DX = -0.0001 ! ! A63 A(26,25,35) 119.4673 -DE/DX = 0.0 ! ! A64 A(17,26,25) 120.5088 -DE/DX = 0.0 ! ! A65 A(17,26,36) 120.0239 -DE/DX = -0.0001 ! ! A66 A(25,26,36) 119.4673 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,13) 0.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,12) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,13) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,27) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,20) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,27) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,14) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,8,19) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,8,28) 180.0 -DE/DX = 0.0 ! ! D23 D(4,3,8,19) 180.0 -DE/DX = 0.0 ! ! D24 D(4,3,8,28) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,13,5) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,13,9) 180.0 -DE/DX = 0.0 ! ! D27 D(14,4,13,5) 180.0 -DE/DX = 0.0 ! ! D28 D(14,4,13,9) 0.0 -DE/DX = 0.0 ! ! D29 D(1,5,12,11) 180.0 -DE/DX = 0.0 ! ! D30 D(1,5,12,18) 0.0 -DE/DX = 0.0 ! ! D31 D(13,5,12,11) 0.0 -DE/DX = 0.0 ! ! D32 D(13,5,12,18) 180.0 -DE/DX = 0.0 ! ! D33 D(1,5,13,4) 0.0 -DE/DX = 0.0 ! ! D34 D(1,5,13,9) 180.0 -DE/DX = 0.0 ! ! D35 D(12,5,13,4) 180.0 -DE/DX = 0.0 ! ! D36 D(12,5,13,9) 0.0 -DE/DX = 0.0 ! ! D37 D(2,7,20,19) 0.0 -DE/DX = 0.0 ! ! D38 D(2,7,20,24) 180.0 -DE/DX = 0.0 ! ! D39 D(27,7,20,19) 180.0 -DE/DX = 0.0 ! ! D40 D(27,7,20,24) 0.0 -DE/DX = 0.0 ! ! D41 D(3,8,19,20) 0.0 -DE/DX = 0.0 ! ! D42 D(3,8,19,21) 180.0 -DE/DX = 0.0 ! ! D43 D(28,8,19,20) 180.0 -DE/DX = 0.0 ! ! D44 D(28,8,19,21) 0.0 -DE/DX = 0.0 ! ! D45 D(13,9,10,11) 0.0 -DE/DX = 0.0 ! ! D46 D(13,9,10,16) 180.0 -DE/DX = 0.0 ! ! D47 D(15,9,10,11) 180.0 -DE/DX = 0.0 ! ! D48 D(15,9,10,16) 0.0 -DE/DX = 0.0 ! ! D49 D(10,9,13,4) 180.0 -DE/DX = 0.0 ! ! D50 D(10,9,13,5) 0.0 -DE/DX = 0.0 ! ! D51 D(15,9,13,4) 0.0 -DE/DX = 0.0 ! ! D52 D(15,9,13,5) 180.0 -DE/DX = 0.0 ! ! D53 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D54 D(9,10,11,17) 180.0 -DE/DX = 0.0 ! ! D55 D(16,10,11,12) 180.0 -DE/DX = 0.0 ! ! D56 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D57 D(9,10,16,25) 180.0 -DE/DX = 0.0 ! ! D58 D(9,10,16,29) 0.0 -DE/DX = 0.0 ! ! D59 D(11,10,16,25) 0.0 -DE/DX = 0.0 ! ! D60 D(11,10,16,29) 180.0 -DE/DX = 0.0 ! ! D61 D(10,11,12,5) 0.0 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 180.0 -DE/DX = 0.0 ! ! D63 D(17,11,12,5) 180.0 -DE/DX = 0.0 ! ! D64 D(17,11,12,18) 0.0 -DE/DX = 0.0 ! ! D65 D(10,11,17,26) 0.0 -DE/DX = 0.0 ! ! D66 D(10,11,17,30) 180.0 -DE/DX = 0.0 ! ! D67 D(12,11,17,26) 180.0 -DE/DX = 0.0 ! ! D68 D(12,11,17,30) 0.0 -DE/DX = 0.0 ! ! D69 D(10,16,25,26) 0.0 -DE/DX = 0.0 ! ! D70 D(10,16,25,35) 180.0 -DE/DX = 0.0 ! ! D71 D(29,16,25,26) 180.0 -DE/DX = 0.0 ! ! D72 D(29,16,25,35) 0.0 -DE/DX = 0.0 ! ! D73 D(11,17,26,25) 0.0 -DE/DX = 0.0 ! ! D74 D(11,17,26,36) 180.0 -DE/DX = 0.0 ! ! D75 D(30,17,26,25) 180.0 -DE/DX = 0.0 ! ! D76 D(30,17,26,36) 0.0 -DE/DX = 0.0 ! ! D77 D(8,19,20,7) 0.0 -DE/DX = 0.0 ! ! D78 D(8,19,20,24) 180.0 -DE/DX = 0.0 ! ! D79 D(21,19,20,7) 180.0 -DE/DX = 0.0 ! ! D80 D(21,19,20,24) 0.0 -DE/DX = 0.0 ! ! D81 D(8,19,21,22) 180.0 -DE/DX = 0.0 ! ! D82 D(8,19,21,31) 0.0 -DE/DX = 0.0 ! ! D83 D(20,19,21,22) 0.0 -DE/DX = 0.0 ! ! D84 D(20,19,21,31) 180.0 -DE/DX = 0.0 ! ! D85 D(7,20,24,23) 180.0 -DE/DX = 0.0 ! ! D86 D(7,20,24,34) 0.0 -DE/DX = 0.0 ! ! D87 D(19,20,24,23) 0.0 -DE/DX = 0.0 ! ! D88 D(19,20,24,34) 180.0 -DE/DX = 0.0 ! ! D89 D(19,21,22,23) 0.0 -DE/DX = 0.0 ! ! D90 D(19,21,22,32) 180.0 -DE/DX = 0.0 ! ! D91 D(31,21,22,23) 180.0 -DE/DX = 0.0 ! ! D92 D(31,21,22,32) 0.0 -DE/DX = 0.0 ! ! D93 D(21,22,23,24) 0.0 -DE/DX = 0.0 ! ! D94 D(21,22,23,33) 180.0 -DE/DX = 0.0 ! ! D95 D(32,22,23,24) 180.0 -DE/DX = 0.0 ! ! D96 D(32,22,23,33) 0.0 -DE/DX = 0.0 ! ! D97 D(22,23,24,20) 0.0 -DE/DX = 0.0 ! ! D98 D(22,23,24,34) 180.0 -DE/DX = 0.0 ! ! D99 D(33,23,24,20) 180.0 -DE/DX = 0.0 ! ! D100 D(33,23,24,34) 0.0 -DE/DX = 0.0 ! ! D101 D(16,25,26,17) 0.0 -DE/DX = 0.0 ! ! D102 D(16,25,26,36) 180.0 -DE/DX = 0.0 ! ! D103 D(35,25,26,17) 180.0 -DE/DX = 0.0 ! ! D104 D(35,25,26,36) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003597 0.000000 -0.002161 2 6 0 -0.015772 0.000000 1.398676 3 6 0 1.249117 0.000000 2.117599 4 6 0 2.446465 0.000000 1.390377 5 6 0 1.193750 0.000000 -0.729383 6 1 0 -0.947341 0.000000 -0.538556 7 6 0 -1.215197 0.000000 2.134151 8 6 0 1.230916 0.000000 3.524445 9 6 0 3.658066 0.000000 -0.745934 10 6 0 3.662844 0.000000 -2.138728 11 6 0 2.406173 0.000000 -2.852980 12 6 0 1.211953 0.000000 -2.136228 13 6 0 2.458639 0.000000 -0.010460 14 1 0 3.390209 0.000000 1.926771 15 1 0 4.602881 0.000000 -0.211511 16 6 0 4.875789 0.000000 -2.889634 17 6 0 2.430717 0.000000 -4.279337 18 1 0 0.269356 0.000000 -2.674555 19 6 0 0.036698 0.000000 4.241201 20 6 0 -1.219982 0.000000 3.526944 21 6 0 0.012160 0.000000 5.667558 22 6 0 -1.174404 0.000000 6.349277 23 6 0 -2.411505 0.000000 5.646155 24 6 0 -2.432915 0.000000 4.277867 25 6 0 4.854383 0.000000 -4.257925 26 6 0 3.617282 0.000000 -4.961054 27 1 0 -2.160014 0.000000 1.599731 28 1 0 2.173515 0.000000 4.062767 29 1 0 5.817475 0.000000 -2.353468 30 1 0 1.488221 0.000000 -4.814080 31 1 0 0.954659 0.000000 6.202292 32 1 0 -1.177149 0.000000 7.431319 33 1 0 -3.339769 0.000000 6.202164 34 1 0 -3.374600 0.000000 3.741695 35 1 0 5.782652 0.000000 -4.813926 36 1 0 3.620026 0.000000 -6.043095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400889 0.000000 3 C 2.462250 1.454921 0.000000 4 C 2.818149 2.462251 1.400890 0.000000 5 C 1.400889 2.447770 2.847520 2.462250 0.000000 6 H 1.085529 2.149578 3.446678 3.903677 2.149577 7 C 2.455973 1.406963 2.464370 3.736438 3.742038 8 C 3.736438 2.464371 1.406964 2.455973 4.253990 9 C 3.736439 4.253991 3.742039 2.455973 2.464372 10 C 4.243549 5.103473 4.893096 3.732848 2.843005 11 C 3.732850 4.893097 5.103473 4.243548 2.445330 12 C 2.455973 3.742039 4.253989 3.736437 1.406963 13 C 2.462250 2.847521 2.447769 1.400889 1.454921 14 H 3.903677 3.446678 2.149578 1.085528 3.446678 15 H 4.611233 4.891284 4.083196 2.686294 3.448242 16 C 5.669736 6.505149 6.182647 4.921393 4.268969 17 C 4.921394 6.182648 6.505148 5.669735 3.759290 18 H 2.686297 4.083198 4.891285 4.611233 2.153647 19 C 4.243553 2.843010 2.445332 3.732851 5.103477 20 C 3.732851 2.445332 2.843010 4.243554 4.893099 21 C 5.669740 4.268973 3.759291 4.921394 6.505152 22 C 6.458448 5.084376 4.876531 6.140145 7.464287 23 C 6.140154 4.876538 5.084375 6.458446 7.324298 24 C 4.921404 3.759298 4.268972 5.669739 6.182657 25 C 6.458444 7.464284 7.324291 6.140145 5.084372 26 C 6.140145 7.324291 7.464283 6.458443 4.876530 27 H 2.686297 2.153647 3.448241 4.611234 4.083198 28 H 4.611231 3.448240 2.153646 2.686293 4.891282 29 H 6.278019 6.935803 6.392208 5.037865 4.900662 30 H 5.037865 6.392208 6.935801 6.278018 4.095298 31 H 6.278017 4.900660 4.095294 5.037858 6.935798 32 H 7.525546 6.143418 5.841437 7.044399 8.498130 33 H 7.044409 5.841443 6.143415 7.525543 8.282460 34 H 5.037868 4.095297 4.900658 6.278016 6.392210 35 H 7.525540 8.498126 8.282449 7.044396 6.143412 36 H 7.044397 8.282450 8.498125 7.525539 5.841434 6 7 8 9 10 6 H 0.000000 7 C 2.686096 0.000000 8 C 4.610074 2.813607 0.000000 9 C 4.610074 5.660705 4.911944 0.000000 10 C 4.879995 6.484811 6.163262 1.392802 0.000000 11 C 4.074631 6.163263 6.484811 2.450893 1.445468 12 C 2.686095 4.911944 5.660704 2.813607 2.450892 13 C 3.446677 4.253990 3.742039 1.406964 2.445329 14 H 4.989206 4.610072 2.686095 2.686094 4.074631 15 H 5.559849 6.273131 5.032645 1.085488 2.144256 16 C 6.279841 7.895475 7.377364 2.465420 1.426568 17 C 5.040309 7.377365 7.895475 3.740497 2.469887 18 H 2.458219 5.032649 6.273132 3.899094 3.435530 19 C 4.880001 2.450897 1.392802 6.163264 7.338421 20 C 4.074632 1.392801 2.450899 6.484816 7.479427 21 C 6.279848 3.740503 2.465421 7.377365 8.617748 22 C 6.891575 4.215323 3.710154 8.584567 9.769606 23 C 6.355661 3.710165 4.215316 8.814675 9.874316 24 C 5.040323 2.465431 3.740495 7.895481 8.850478 25 C 6.891567 8.814672 8.584567 3.710155 2.431205 26 C 6.355649 8.584567 8.814671 4.215317 2.822693 27 H 2.458221 1.085488 3.899093 6.273134 6.919664 28 H 5.559849 3.899093 1.085488 5.032643 6.377824 29 H 7.004045 8.342494 7.455627 2.692065 2.165306 30 H 4.920576 7.455628 8.342493 4.610644 3.447679 31 H 7.004045 4.610645 2.692060 7.455619 8.769657 32 H 7.973188 5.297304 4.589384 9.499830 10.724333 33 H 7.152694 4.589394 5.297296 9.861327 10.890687 34 H 4.920583 2.692066 4.610637 8.342494 9.170877 35 H 7.973179 9.861322 9.499828 4.589382 3.413249 36 H 7.152677 9.499828 9.861321 5.297297 3.904601 11 12 13 14 15 11 C 0.000000 12 C 1.392802 0.000000 13 C 2.843005 2.464369 0.000000 14 H 4.879995 4.610072 2.149578 0.000000 15 H 3.435533 3.899093 2.153647 2.458216 0.000000 16 C 2.469887 3.740496 3.759289 5.040309 2.691992 17 C 1.426567 2.465421 4.268968 6.279841 4.611453 18 H 2.144254 1.085488 3.448241 5.559849 4.984579 19 C 7.479427 6.484815 4.893099 4.074631 6.377827 20 C 7.338422 6.163264 5.103477 4.880001 6.919666 21 C 8.850473 7.895478 6.182648 5.040307 7.459100 22 C 9.874314 8.814675 7.324292 6.355647 8.741909 23 C 9.769613 8.584575 7.464288 6.891567 9.138593 24 C 8.617758 7.377375 6.505155 6.279842 8.346073 25 C 2.822693 4.215317 4.876530 6.355649 4.054222 26 C 2.431205 3.710155 5.084371 6.891567 4.850727 27 H 6.377830 5.032649 4.891286 5.559850 7.001240 28 H 6.919660 6.273128 4.083194 2.458215 4.916429 29 H 3.447679 4.610643 4.095298 4.920576 2.462360 30 H 2.165305 2.692065 4.900661 7.004044 5.557405 31 H 9.170870 8.342489 6.392202 4.920567 7.378781 32 H 10.890684 9.861326 8.282453 7.152678 9.582359 33 H 10.724341 9.499840 8.498131 7.973179 10.208865 34 H 8.769668 7.455632 6.935801 7.004040 8.903260 35 H 3.904602 5.297297 5.841434 7.152677 4.751219 36 H 3.413249 4.589382 6.143411 7.973179 5.913829 16 17 18 19 20 16 C 0.000000 17 C 2.812410 0.000000 18 H 4.611451 2.691989 0.000000 19 C 8.617750 8.850474 6.919668 0.000000 20 C 8.850474 8.617750 6.377830 1.445478 0.000000 21 C 9.842785 10.236705 8.346076 1.426568 2.469899 22 C 11.043655 11.223383 9.138599 2.431204 2.822701 23 C 11.223384 11.043663 8.741924 2.822693 2.431210 24 C 10.236709 9.842796 7.459117 2.469885 1.426566 25 C 1.368458 2.423761 4.850725 9.769607 9.874314 26 C 2.423761 1.368458 4.054219 9.874314 9.769607 27 H 8.346072 7.459105 4.916438 3.435536 2.144251 28 H 7.459099 8.346067 7.001237 2.144255 3.435539 29 H 1.083627 3.896037 5.557403 8.769666 9.170880 30 H 3.896037 1.083627 2.462357 9.170880 8.769666 31 H 9.901434 10.585050 8.903261 2.165302 3.447688 32 H 11.964954 12.253822 10.208871 3.413250 3.904610 33 H 12.253823 11.964964 9.582376 3.904600 3.413254 34 H 10.585057 9.901447 7.378799 3.447674 2.165294 35 H 2.127275 3.394297 5.913826 10.724333 10.890684 36 H 3.394297 2.127275 4.751216 10.890683 10.724333 21 22 23 24 25 21 C 0.000000 22 C 1.368458 0.000000 23 C 2.423759 1.422954 0.000000 24 C 2.812407 2.423755 1.368456 0.000000 25 C 11.043655 12.200779 12.283482 11.223388 0.000000 26 C 11.223381 12.283478 12.200785 11.043665 1.422958 27 H 4.611459 4.850733 4.054232 2.692004 9.138594 28 H 2.691990 4.054219 4.850725 4.611449 8.741908 29 H 9.901441 11.163519 11.476501 10.585062 2.134128 30 H 10.585059 11.476503 11.163529 9.901454 3.411796 31 H 1.083627 2.134131 3.411796 3.896033 11.163511 32 H 2.127277 1.082045 2.170356 3.394291 13.153622 33 H 3.394294 2.170356 1.082044 2.127277 13.287497 34 H 3.896035 3.411795 2.134132 1.083629 11.476501 35 H 11.964952 13.153621 13.287494 12.253825 1.082045 36 H 12.253819 13.287492 13.153628 11.964963 2.170361 26 27 28 29 30 26 C 0.000000 27 H 8.741914 0.000000 28 H 9.138588 4.984579 0.000000 29 H 3.411796 8.903265 7.378788 0.000000 30 H 2.134128 7.378794 8.903260 4.979664 0.000000 31 H 11.476491 5.557406 2.462352 9.841139 11.029286 32 H 13.287493 5.913835 4.751220 12.027752 12.532118 33 H 13.153631 4.751233 5.913825 12.532117 12.027765 34 H 11.163523 2.462362 5.557398 11.029291 9.841154 35 H 2.170362 10.208866 9.582356 2.460705 4.294430 36 H 1.082045 9.582362 10.208860 4.294430 2.460705 31 32 33 34 35 31 H 0.000000 32 H 2.460713 0.000000 33 H 4.294428 2.487518 0.000000 34 H 4.979661 4.294429 2.460716 0.000000 35 H 12.027742 14.084916 14.302895 12.532115 0.000000 36 H 12.532106 14.302891 14.084925 12.027755 2.487530 36 36 H 0.000000 Stoichiometry C22H14 Framework group CS[SG(C22H14)] Deg. of freedom 69 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.409077 0.000000 2 6 0 1.223884 -0.727464 0.000000 3 6 0 1.223884 0.727457 0.000000 4 6 0 -0.000001 1.409072 0.000000 5 6 0 -1.223886 -0.727463 0.000000 6 1 0 -0.000002 -2.494606 0.000000 7 6 0 2.455971 -1.406806 0.000000 8 6 0 2.455971 1.406801 0.000000 9 6 0 -2.455973 1.406802 0.000000 10 6 0 -3.669210 0.722732 0.000000 11 6 0 -3.669211 -0.722735 0.000000 12 6 0 -2.455973 -1.406805 0.000000 13 6 0 -1.223886 0.727458 0.000000 14 1 0 -0.000001 2.494600 0.000000 15 1 0 -2.458216 2.492288 0.000000 16 6 0 -4.921393 1.406204 0.000000 17 6 0 -4.921394 -1.406206 0.000000 18 1 0 -2.458220 -2.492291 0.000000 19 6 0 3.669211 0.722735 0.000000 20 6 0 3.669211 -0.722742 0.000000 21 6 0 4.921392 1.406211 0.000000 22 6 0 6.100389 0.711487 0.000000 23 6 0 6.100395 -0.711467 0.000000 24 6 0 4.921402 -1.406196 0.000000 25 6 0 -6.100390 0.711478 0.000000 26 6 0 -6.100390 -0.711479 0.000000 27 1 0 2.458218 -2.492292 0.000000 28 1 0 2.458213 2.492287 0.000000 29 1 0 -4.920575 2.489831 0.000000 30 1 0 -4.920576 -2.489833 0.000000 31 1 0 4.920564 2.489837 0.000000 32 1 0 7.042458 1.243773 0.000000 33 1 0 7.042467 -1.243745 0.000000 34 1 0 4.920578 -2.489824 0.000000 35 1 0 -7.042457 1.243764 0.000000 36 1 0 -7.042458 -1.243765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259420 0.1181224 0.1084602 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.23060 -11.23054 -11.22982 -11.22974 -11.22973 Alpha occ. eigenvalues -- -11.22971 -11.22889 -11.22889 -11.22336 -11.22334 Alpha occ. eigenvalues -- -11.22286 -11.22285 -11.22284 -11.22284 -11.22230 Alpha occ. eigenvalues -- -11.22230 -11.22193 -11.22193 -11.22092 -11.22092 Alpha occ. eigenvalues -- -11.22038 -11.22038 -1.18577 -1.16803 -1.13842 Alpha occ. eigenvalues -- -1.09834 -1.06798 -1.04845 -1.04787 -1.01852 Alpha occ. eigenvalues -- -0.99668 -0.97872 -0.92933 -0.90318 -0.84158 Alpha occ. eigenvalues -- -0.83931 -0.81453 -0.80257 -0.79880 -0.78017 Alpha occ. eigenvalues -- -0.70991 -0.70171 -0.69970 -0.66450 -0.65300 Alpha occ. eigenvalues -- -0.64471 -0.62642 -0.62122 -0.61379 -0.59669 Alpha occ. eigenvalues -- -0.58623 -0.57970 -0.57053 -0.56819 -0.55668 Alpha occ. eigenvalues -- -0.55406 -0.54834 -0.52650 -0.52402 -0.50359 Alpha occ. eigenvalues -- -0.49452 -0.48405 -0.47543 -0.47343 -0.46289 Alpha occ. eigenvalues -- -0.42967 -0.41554 -0.38711 -0.36234 -0.34283 Alpha occ. eigenvalues -- -0.29297 -0.28308 -0.21038 Alpha virt. eigenvalues -- 0.02285 0.10244 0.11291 0.16561 0.19051 Alpha virt. eigenvalues -- 0.20418 0.22005 0.24399 0.24442 0.24468 Alpha virt. eigenvalues -- 0.26387 0.26850 0.27896 0.28196 0.29432 Alpha virt. eigenvalues -- 0.30543 0.31977 0.32631 0.32815 0.34313 Alpha virt. eigenvalues -- 0.34681 0.35992 0.38924 0.38926 0.42038 Alpha virt. eigenvalues -- 0.43464 0.44461 0.45079 0.46678 0.47515 Alpha virt. eigenvalues -- 0.48416 0.49656 0.50280 0.50654 0.51628 Alpha virt. eigenvalues -- 0.53646 0.54045 0.54443 0.57150 0.61312 Alpha virt. eigenvalues -- 0.63640 0.68814 0.69743 0.71849 0.72524 Alpha virt. eigenvalues -- 0.73322 0.75044 0.76986 0.77208 0.78750 Alpha virt. eigenvalues -- 0.80162 0.81398 0.81993 0.82278 0.82587 Alpha virt. eigenvalues -- 0.82659 0.82893 0.83246 0.84520 0.85018 Alpha virt. eigenvalues -- 0.85419 0.86692 0.87011 0.87163 0.87376 Alpha virt. eigenvalues -- 0.87770 0.87900 0.88107 0.88126 0.88801 Alpha virt. eigenvalues -- 0.88982 0.89212 0.90343 0.91140 0.91359 Alpha virt. eigenvalues -- 0.91557 0.92084 0.95355 0.95893 0.96012 Alpha virt. eigenvalues -- 0.96660 0.98873 1.00528 1.01807 1.03005 Alpha virt. eigenvalues -- 1.07304 1.07868 1.08047 1.10163 1.10305 Alpha virt. eigenvalues -- 1.11218 1.11415 1.11807 1.12249 1.12489 Alpha virt. eigenvalues -- 1.12679 1.12993 1.14120 1.14301 1.16153 Alpha virt. eigenvalues -- 1.16756 1.16823 1.18928 1.18941 1.18986 Alpha virt. eigenvalues -- 1.19525 1.25404 1.25452 1.28275 1.28788 Alpha virt. eigenvalues -- 1.29070 1.30113 1.30885 1.31730 1.32859 Alpha virt. eigenvalues -- 1.34529 1.35098 1.35270 1.35354 1.37442 Alpha virt. eigenvalues -- 1.39120 1.40849 1.41415 1.45747 1.46882 Alpha virt. eigenvalues -- 1.47603 1.47919 1.47945 1.49550 1.49935 Alpha virt. eigenvalues -- 1.50179 1.50288 1.51319 1.53167 1.53555 Alpha virt. eigenvalues -- 1.53860 1.58288 1.59300 1.60003 1.60436 Alpha virt. eigenvalues -- 1.62015 1.62030 1.62473 1.62568 1.63099 Alpha virt. eigenvalues -- 1.66167 1.66499 1.68652 1.68808 1.68813 Alpha virt. eigenvalues -- 1.69069 1.71728 1.73723 1.75220 1.75696 Alpha virt. eigenvalues -- 1.77623 1.80546 1.82052 1.85527 1.87090 Alpha virt. eigenvalues -- 1.89035 1.91535 1.92755 1.94607 1.95056 Alpha virt. eigenvalues -- 1.95373 2.03967 2.05526 2.06341 2.07242 Alpha virt. eigenvalues -- 2.08514 2.09364 2.11228 2.11638 2.12628 Alpha virt. eigenvalues -- 2.12731 2.13114 2.15797 2.17093 2.18415 Alpha virt. eigenvalues -- 2.20180 2.20408 2.20591 2.21730 2.22191 Alpha virt. eigenvalues -- 2.23002 2.24119 2.25530 2.26170 2.26467 Alpha virt. eigenvalues -- 2.28167 2.28522 2.30476 2.30931 2.30968 Alpha virt. eigenvalues -- 2.32345 2.32822 2.33857 2.34336 2.34448 Alpha virt. eigenvalues -- 2.35150 2.36185 2.39348 2.40584 2.41834 Alpha virt. eigenvalues -- 2.41916 2.45179 2.45611 2.47995 2.51844 Alpha virt. eigenvalues -- 2.52960 2.53187 2.55870 2.55923 2.57556 Alpha virt. eigenvalues -- 2.61680 2.61951 2.62422 2.63113 2.63438 Alpha virt. eigenvalues -- 2.64209 2.64294 2.67191 2.68218 2.69525 Alpha virt. eigenvalues -- 2.70342 2.70532 2.70683 2.71376 2.73356 Alpha virt. eigenvalues -- 2.73711 2.73770 2.74466 2.77358 2.79000 Alpha virt. eigenvalues -- 2.80638 2.81087 2.82184 2.83616 2.84198 Alpha virt. eigenvalues -- 2.84831 2.85019 2.87279 2.89785 2.90438 Alpha virt. eigenvalues -- 2.91624 2.92798 2.93997 2.94055 2.94754 Alpha virt. eigenvalues -- 2.95153 2.95375 2.96103 2.96581 2.98321 Alpha virt. eigenvalues -- 2.98552 3.00009 3.01497 3.02355 3.05738 Alpha virt. eigenvalues -- 3.05823 3.07340 3.09056 3.09858 3.10414 Alpha virt. eigenvalues -- 3.10859 3.13798 3.17296 3.20852 3.21570 Alpha virt. eigenvalues -- 3.22125 3.24825 3.25368 3.28238 3.28291 Alpha virt. eigenvalues -- 3.28982 3.34441 3.34900 3.41351 3.42498 Alpha virt. eigenvalues -- 3.46926 3.48279 3.48286 3.53486 3.53874 Alpha virt. eigenvalues -- 3.60491 3.60515 3.62009 3.62227 3.64048 Alpha virt. eigenvalues -- 3.66505 3.68720 3.70879 3.74192 3.78783 Alpha virt. eigenvalues -- 3.81117 3.81747 3.83270 3.86096 3.86572 Alpha virt. eigenvalues -- 3.94210 4.08744 4.17064 4.26214 4.27131 Alpha virt. eigenvalues -- 4.35849 4.36293 4.37050 4.38649 4.41299 Alpha virt. eigenvalues -- 4.41332 4.41850 4.41955 4.43519 4.46549 Alpha virt. eigenvalues -- 4.50882 4.55602 4.62942 4.68058 4.71601 Alpha virt. eigenvalues -- 4.76875 4.79669 4.85377 4.91623 5.08593 Alpha virt. eigenvalues -- 5.24653 5.36312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848762 0.532523 -0.036794 -0.034835 0.532522 0.392625 2 C 0.532523 4.767494 0.496029 -0.036794 -0.051977 -0.029025 3 C -0.036794 0.496029 4.767496 0.532523 -0.014229 0.002045 4 C -0.034835 -0.036794 0.532523 4.848762 -0.036794 0.000214 5 C 0.532522 -0.051977 -0.014229 -0.036794 4.767495 -0.029026 6 H 0.392625 -0.029025 0.002045 0.000214 -0.029026 0.515148 7 C -0.048086 0.497036 -0.036220 0.004208 0.001700 -0.001468 8 C 0.004208 -0.036220 0.497036 -0.048086 -0.000031 -0.000102 9 C 0.004208 -0.000031 0.001700 -0.048086 -0.036220 -0.000102 10 C -0.000030 0.000017 -0.000081 0.001536 -0.014188 0.000012 11 C 0.001536 -0.000081 0.000017 -0.000030 -0.052760 -0.000037 12 C -0.048086 0.001700 -0.000031 0.004208 0.497038 -0.001468 13 C -0.036794 -0.014229 -0.051977 0.532522 0.496029 0.002045 14 H 0.000214 0.002045 -0.029025 0.392625 0.002045 0.000012 15 H -0.000100 0.000011 -0.000034 -0.001370 0.002025 0.000001 16 C -0.000001 0.000000 0.000000 -0.000050 0.000001 0.000000 17 C -0.000050 0.000000 0.000000 -0.000001 0.001941 -0.000004 18 H -0.001370 -0.000034 0.000011 -0.000100 -0.029973 0.003369 19 C -0.000030 -0.014188 -0.052760 0.001536 0.000017 0.000012 20 C 0.001536 -0.052760 -0.014188 -0.000030 -0.000081 -0.000037 21 C -0.000001 0.000001 0.001941 -0.000050 0.000000 0.000000 22 C 0.000000 0.000020 -0.000091 0.000001 0.000000 0.000000 23 C 0.000001 -0.000091 0.000020 0.000000 0.000000 0.000000 24 C -0.000050 0.001941 0.000001 -0.000001 0.000000 -0.000004 25 C 0.000000 0.000000 0.000000 0.000001 0.000020 0.000000 26 C 0.000001 0.000000 0.000000 0.000000 -0.000091 0.000000 27 H -0.001370 -0.029973 0.002025 -0.000100 -0.000034 0.003369 28 H -0.000100 0.002025 -0.029973 -0.001370 0.000011 0.000001 29 H 0.000000 0.000000 0.000000 -0.000004 0.000008 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 -0.000006 0.000000 31 H 0.000000 0.000008 -0.000006 -0.000004 0.000000 0.000000 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 34 H -0.000004 -0.000006 0.000008 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 8 9 10 11 12 1 C -0.048086 0.004208 0.004208 -0.000030 0.001536 -0.048086 2 C 0.497036 -0.036220 -0.000031 0.000017 -0.000081 0.001700 3 C -0.036220 0.497036 0.001700 -0.000081 0.000017 -0.000031 4 C 0.004208 -0.048086 -0.048086 0.001536 -0.000030 0.004208 5 C 0.001700 -0.000031 -0.036220 -0.014188 -0.052760 0.497038 6 H -0.001468 -0.000102 -0.000102 0.000012 -0.000037 -0.001468 7 C 4.847296 -0.034707 -0.000002 0.000000 0.000001 -0.000048 8 C -0.034707 4.847296 -0.000048 0.000001 0.000000 -0.000002 9 C -0.000002 -0.000048 4.847295 0.570927 -0.038629 -0.034707 10 C 0.000000 0.000001 0.570927 4.778422 0.495536 -0.038629 11 C 0.000001 0.000000 -0.038629 0.495536 4.778422 0.570927 12 C -0.000048 -0.000002 -0.034707 -0.038629 0.570927 4.847296 13 C -0.000031 0.001700 0.497037 -0.052760 -0.014188 -0.036220 14 H -0.000102 -0.001468 -0.001468 -0.000037 0.000012 -0.000102 15 H 0.000000 -0.000004 0.393088 -0.028321 0.002084 0.000216 16 C 0.000000 0.000000 -0.047166 0.457927 -0.036850 0.003820 17 C 0.000000 0.000000 0.003820 -0.036850 0.457927 -0.047166 18 H -0.000004 0.000000 0.000216 0.002084 -0.028321 0.393088 19 C -0.038629 0.570928 0.000001 0.000000 0.000000 0.000000 20 C 0.570929 -0.038629 0.000000 0.000000 0.000000 0.000001 21 C 0.003820 -0.047166 0.000000 0.000000 0.000000 0.000000 22 C -0.000115 0.001667 0.000000 0.000000 0.000000 0.000000 23 C 0.001667 -0.000115 0.000000 0.000000 0.000000 0.000000 24 C -0.047165 0.003820 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.001667 -0.053660 -0.014722 -0.000115 26 C 0.000000 0.000000 -0.000115 -0.014722 -0.053660 0.001667 27 H 0.393087 0.000216 0.000000 0.000000 0.000000 -0.000004 28 H 0.000216 0.393088 -0.000004 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.001314 -0.034978 0.002103 -0.000089 30 H 0.000000 0.000000 -0.000089 0.002103 -0.034978 -0.001314 31 H -0.000089 -0.001314 0.000000 0.000000 0.000000 0.000000 32 H 0.000004 -0.000081 0.000000 0.000000 0.000000 0.000000 33 H -0.000081 0.000004 0.000000 0.000000 0.000000 0.000000 34 H -0.001314 -0.000089 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.000081 0.001986 0.000226 0.000004 36 H 0.000000 0.000000 0.000004 0.000226 0.001986 -0.000081 13 14 15 16 17 18 1 C -0.036794 0.000214 -0.000100 -0.000001 -0.000050 -0.001370 2 C -0.014229 0.002045 0.000011 0.000000 0.000000 -0.000034 3 C -0.051977 -0.029025 -0.000034 0.000000 0.000000 0.000011 4 C 0.532522 0.392625 -0.001370 -0.000050 -0.000001 -0.000100 5 C 0.496029 0.002045 0.002025 0.000001 0.001941 -0.029973 6 H 0.002045 0.000012 0.000001 0.000000 -0.000004 0.003369 7 C -0.000031 -0.000102 0.000000 0.000000 0.000000 -0.000004 8 C 0.001700 -0.001468 -0.000004 0.000000 0.000000 0.000000 9 C 0.497037 -0.001468 0.393088 -0.047166 0.003820 0.000216 10 C -0.052760 -0.000037 -0.028321 0.457927 -0.036850 0.002084 11 C -0.014188 0.000012 0.002084 -0.036850 0.457927 -0.028321 12 C -0.036220 -0.000102 0.000216 0.003820 -0.047166 0.393088 13 C 4.767496 -0.029026 -0.029973 0.001941 0.000001 0.002025 14 H -0.029026 0.515148 0.003369 -0.000004 0.000000 0.000001 15 H -0.029973 0.003369 0.515525 -0.001787 -0.000101 0.000012 16 C 0.001941 -0.000004 -0.001787 4.819285 -0.024214 -0.000101 17 C 0.000001 0.000000 -0.000101 -0.024214 4.819285 -0.001787 18 H 0.002025 0.000001 0.000012 -0.000101 -0.001787 0.515526 19 C -0.000081 -0.000037 0.000000 0.000000 0.000000 0.000000 20 C 0.000017 0.000012 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C -0.000091 0.000000 0.000006 0.617042 -0.054113 0.000011 26 C 0.000020 0.000000 0.000011 -0.054113 0.617042 0.000006 27 H 0.000011 0.000001 0.000000 0.000000 0.000000 0.000000 28 H -0.000034 0.003369 0.000000 0.000000 0.000000 0.000000 29 H -0.000006 0.000000 0.003191 0.399697 0.000103 0.000001 30 H 0.000008 0.000000 0.000001 0.000103 0.399697 0.003191 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 -0.000007 -0.027342 0.002193 0.000000 36 H 0.000000 0.000000 0.000000 0.002193 -0.027342 -0.000007 19 20 21 22 23 24 1 C -0.000030 0.001536 -0.000001 0.000000 0.000001 -0.000050 2 C -0.014188 -0.052760 0.000001 0.000020 -0.000091 0.001941 3 C -0.052760 -0.014188 0.001941 -0.000091 0.000020 0.000001 4 C 0.001536 -0.000030 -0.000050 0.000001 0.000000 -0.000001 5 C 0.000017 -0.000081 0.000000 0.000000 0.000000 0.000000 6 H 0.000012 -0.000037 0.000000 0.000000 0.000000 -0.000004 7 C -0.038629 0.570929 0.003820 -0.000115 0.001667 -0.047165 8 C 0.570928 -0.038629 -0.047166 0.001667 -0.000115 0.003820 9 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 13 C -0.000081 0.000017 0.000000 0.000000 0.000000 0.000000 14 H -0.000037 0.000012 -0.000004 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.778427 0.495532 0.457928 -0.053660 -0.014722 -0.036851 20 C 0.495532 4.778423 -0.036849 -0.014722 -0.053659 0.457928 21 C 0.457928 -0.036849 4.819284 0.617041 -0.054113 -0.024215 22 C -0.053660 -0.014722 0.617041 4.846878 0.457624 -0.054114 23 C -0.014722 -0.053659 -0.054113 0.457624 4.846874 0.617042 24 C -0.036851 0.457928 -0.024215 -0.054114 0.617042 4.819285 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.002084 -0.028322 -0.000101 0.000011 0.000006 -0.001787 28 H -0.028321 0.002084 -0.001787 0.000006 0.000011 -0.000101 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.034978 0.002103 0.399697 -0.026492 0.002350 0.000103 32 H 0.001986 0.000226 -0.027342 0.400995 -0.031353 0.002194 33 H 0.000226 0.001986 0.002193 -0.031353 0.400996 -0.027342 34 H 0.002103 -0.034979 0.000103 0.002350 -0.026492 0.399696 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000001 -0.001370 -0.000100 0.000000 -0.000004 2 C 0.000000 0.000000 -0.029973 0.002025 0.000000 0.000000 3 C 0.000000 0.000000 0.002025 -0.029973 0.000000 0.000000 4 C 0.000001 0.000000 -0.000100 -0.001370 -0.000004 0.000000 5 C 0.000020 -0.000091 -0.000034 0.000011 0.000008 -0.000006 6 H 0.000000 0.000000 0.003369 0.000001 0.000000 0.000000 7 C 0.000000 0.000000 0.393087 0.000216 0.000000 0.000000 8 C 0.000000 0.000000 0.000216 0.393088 0.000000 0.000000 9 C 0.001667 -0.000115 0.000000 -0.000004 -0.001314 -0.000089 10 C -0.053660 -0.014722 0.000000 0.000000 -0.034978 0.002103 11 C -0.014722 -0.053660 0.000000 0.000000 0.002103 -0.034978 12 C -0.000115 0.001667 -0.000004 0.000000 -0.000089 -0.001314 13 C -0.000091 0.000020 0.000011 -0.000034 -0.000006 0.000008 14 H 0.000000 0.000000 0.000001 0.003369 0.000000 0.000000 15 H 0.000006 0.000011 0.000000 0.000000 0.003191 0.000001 16 C 0.617042 -0.054113 0.000000 0.000000 0.399697 0.000103 17 C -0.054113 0.617042 0.000000 0.000000 0.000103 0.399697 18 H 0.000011 0.000006 0.000000 0.000000 0.000001 0.003191 19 C 0.000000 0.000000 0.002084 -0.028321 0.000000 0.000000 20 C 0.000000 0.000000 -0.028322 0.002084 0.000000 0.000000 21 C 0.000000 0.000000 -0.000101 -0.001787 0.000000 0.000000 22 C 0.000000 0.000000 0.000011 0.000006 0.000000 0.000000 23 C 0.000000 0.000000 0.000006 0.000011 0.000000 0.000000 24 C 0.000000 0.000000 -0.001787 -0.000101 0.000000 0.000000 25 C 4.846878 0.457624 0.000000 0.000000 -0.026493 0.002350 26 C 0.457624 4.846877 0.000000 0.000000 0.002350 -0.026493 27 H 0.000000 0.000000 0.515526 0.000012 0.000000 0.000000 28 H 0.000000 0.000000 0.000012 0.515526 0.000000 0.000000 29 H -0.026493 0.002350 0.000000 0.000000 0.517627 0.000010 30 H 0.002350 -0.026493 0.000000 0.000000 0.000010 0.517627 31 H 0.000000 0.000000 0.000001 0.003191 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000007 0.000000 0.000000 33 H 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.003192 0.000001 0.000000 0.000000 35 H 0.400995 -0.031353 0.000000 0.000000 -0.002912 -0.000101 36 H -0.031353 0.400995 0.000000 0.000000 -0.000101 -0.002912 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 2 C 0.000008 0.000000 0.000001 -0.000006 0.000000 0.000000 3 C -0.000006 0.000001 0.000000 0.000008 0.000000 0.000000 4 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C -0.000089 0.000004 -0.000081 -0.001314 0.000000 0.000000 8 C -0.001314 -0.000081 0.000004 -0.000089 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 -0.000081 0.000004 10 C 0.000000 0.000000 0.000000 0.000000 0.001986 0.000226 11 C 0.000000 0.000000 0.000000 0.000000 0.000226 0.001986 12 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000081 13 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.027342 0.002193 17 C 0.000000 0.000000 0.000000 0.000000 0.002193 -0.027342 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 19 C -0.034978 0.001986 0.000226 0.002103 0.000000 0.000000 20 C 0.002103 0.000226 0.001986 -0.034979 0.000000 0.000000 21 C 0.399697 -0.027342 0.002193 0.000103 0.000000 0.000000 22 C -0.026492 0.400995 -0.031353 0.002350 0.000000 0.000000 23 C 0.002350 -0.031353 0.400996 -0.026492 0.000000 0.000000 24 C 0.000103 0.002194 -0.027342 0.399696 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.400995 -0.031353 26 C 0.000000 0.000000 0.000000 0.000000 -0.031353 0.400995 27 H 0.000001 0.000000 -0.000007 0.003192 0.000000 0.000000 28 H 0.003191 -0.000007 0.000000 0.000001 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.002912 -0.000101 30 H 0.000000 0.000000 0.000000 0.000000 -0.000101 -0.002912 31 H 0.517626 -0.002912 -0.000101 0.000010 0.000000 0.000000 32 H -0.002912 0.517149 -0.002101 -0.000101 0.000000 0.000000 33 H -0.000101 -0.002101 0.517147 -0.002912 0.000000 0.000000 34 H 0.000010 -0.000101 -0.002912 0.517630 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.517149 -0.002101 36 H 0.000000 0.000000 0.000000 0.000000 -0.002101 0.517149 Mulliken atomic charges: 1 1 C -0.110430 2 C -0.035444 3 C -0.035445 4 C -0.110430 5 C -0.035445 6 H 0.142417 7 C -0.111905 8 C -0.111905 9 C -0.111904 10 C -0.036523 11 C -0.036522 12 C -0.111904 13 C -0.035446 14 H 0.142417 15 H 0.142156 16 C -0.110381 17 C -0.110381 18 H 0.142156 19 C -0.036523 20 C -0.036522 21 C -0.110381 22 C -0.146046 23 C -0.146044 24 C -0.110381 25 C -0.146046 26 C -0.146045 27 H 0.142156 28 H 0.142156 29 H 0.140806 30 H 0.140806 31 H 0.140807 32 H 0.141342 33 H 0.141343 34 H 0.140805 35 H 0.141342 36 H 0.141342 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031987 2 C -0.035444 3 C -0.035445 4 C 0.031987 5 C -0.035445 7 C 0.030251 8 C 0.030251 9 C 0.030252 10 C -0.036523 11 C -0.036522 12 C 0.030252 13 C -0.035446 16 C 0.030426 17 C 0.030425 19 C -0.036523 20 C -0.036522 21 C 0.030426 22 C -0.004703 23 C -0.004701 24 C 0.030424 25 C -0.004703 26 C -0.004703 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9267.8759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.4163 YY= -108.4713 ZZ= -136.4925 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7104 YY= 8.6554 ZZ= -19.3658 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10189.9380 YYYY= -1073.5438 ZZZZ= -143.2812 XXXY= -0.0023 XXXZ= 0.0000 YYYX= -0.0018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1928.1141 XXZZ= -2191.5567 YYZZ= -250.3752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0012 N-N= 1.496173328838D+03 E-N=-4.944187578668D+03 KE= 8.340890281310D+02 Symmetry A' KE= 8.120557219231D+02 Symmetry A" KE= 2.203330620793D+01 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C22H14\LMC\29-Apr-2014\0\\#rhf 4-31 g** MP2 opt scf=direct\\Pentaceno MP2|4-31G**\\0,1\C,-0.0035971174,0., -0.002160923\C,-0.015772296,0.,1.3986755734\C,1.2491173933,0.,2.117598 5678\C,2.4464646058,0.,1.3903765669\C,1.1937495688,0.,-0.7293830166\H, -0.9473408837,0.,-0.5385563176\C,-1.2151968369,0.,2.1341513435\C,1.230 9159528,0.,3.5244445485\C,3.658065957,0.,-0.7459343247\C,3.6628436681, 0.,-2.1387281097\C,2.4061734639,0.,-2.8529803868\C,1.2119529273,0.,-2. 136227978\C,2.4586390909,0.,-0.010459863\H,3.3902086048,0.,1.926771159 4\H,4.6028813742,0.,-0.211511331\C,4.8757885525,0.,-2.8896343493\C,2.4 307168024,0.,-4.2793365845\H,0.2693558716,0.,-2.6745548517\C,0.0366977 ,0.,4.241200896\C,-1.2199816265,0.,3.5269440588\C,0.0121598839,0.,5.66 75575232\C,-1.1744044141,0.,6.3492768793\C,-2.4115050076,0.,5.64615516 11\C,-2.4329147528,0.,4.2778665222\C,4.8543830314,0.,-4.2579245995\C,3 .6172824858,0.,-4.9610536289\H,-2.1600143489,0.,1.5997311823\H,2.17351 52566,0.,4.0627667556\H,5.8174752223,0.,-2.3534678128\H,1.4882212837,0 .,-4.8140799101\H,0.9546593123,0.,6.2022923807\H,-1.1771486202,0.,7.43 13187537\H,-3.339768642,0.,6.2021644664\H,-3.3745997818,0.,3.741694794 \H,5.7826515374,0.,-4.8139263024\H,3.620026165,0.,-6.0430946521\\Versi on=EM64L-G09RevA.01\State=1-A'\HF=-840.4450453\MP2=-843.3310565\RMSD=4 .065e-09\RMSF=5.996e-05\Dipole=0.0000082,0.,-0.0000016\PG=CS [SG(C22H1 4)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 10 hours 7 minutes 14.9 seconds. File lengths (MBytes): RWF= 29065 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 05:13:27 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-3404.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 4204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 29-Apr-2014 ****************************************** %chk=009-pentaceno Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=15) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=15/1; 9/41=15,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 29 05:13:27 2014, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g09/l101.exe) --------------------- Pentaceno MP2|4-31G** --------------------- Redundant internal coordinates taken from checkpoint file: 009-pentaceno.chk Charge = 0 Multiplicity = 1 C,0,-0.0035971174,0.,-0.002160923 C,0,-0.015772296,0.,1.3986755734 C,0,1.2491173933,0.,2.1175985678 C,0,2.4464646058,0.,1.3903765669 C,0,1.1937495688,0.,-0.7293830166 H,0,-0.9473408837,0.,-0.5385563176 C,0,-1.2151968369,0.,2.1341513435 C,0,1.2309159528,0.,3.5244445485 C,0,3.658065957,0.,-0.7459343247 C,0,3.6628436681,0.,-2.1387281097 C,0,2.4061734639,0.,-2.8529803868 C,0,1.2119529273,0.,-2.136227978 C,0,2.4586390909,0.,-0.010459863 H,0,3.3902086048,0.,1.9267711594 H,0,4.6028813742,0.,-0.211511331 C,0,4.8757885525,0.,-2.8896343493 C,0,2.4307168024,0.,-4.2793365845 H,0,0.2693558716,0.,-2.6745548517 C,0,0.0366977,0.,4.241200896 C,0,-1.2199816265,0.,3.5269440588 C,0,0.0121598839,0.,5.6675575232 C,0,-1.1744044141,0.,6.3492768793 C,0,-2.4115050076,0.,5.6461551611 C,0,-2.4329147528,0.,4.2778665222 C,0,4.8543830314,0.,-4.2579245995 C,0,3.6172824858,0.,-4.9610536289 H,0,-2.1600143489,0.,1.5997311823 H,0,2.1735152566,0.,4.0627667556 H,0,5.8174752223,0.,-2.3534678128 H,0,1.4882212837,0.,-4.8140799101 H,0,0.9546593123,0.,6.2022923807 H,0,-1.1771486202,0.,7.4313187537 H,0,-3.339768642,0.,6.2021644664 H,0,-3.3745997818,0.,3.741694794 H,0,5.7826515374,0.,-4.8139263024 H,0,3.620026165,0.,-6.0430946521 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 1 12 12 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 1 1 0 0 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 31 32 33 34 35 36 IAtWgt= 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue Apr 29 05:13:27 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003597 0.000000 -0.002161 2 6 0 -0.015772 0.000000 1.398676 3 6 0 1.249117 0.000000 2.117599 4 6 0 2.446465 0.000000 1.390377 5 6 0 1.193750 0.000000 -0.729383 6 1 0 -0.947341 0.000000 -0.538556 7 6 0 -1.215197 0.000000 2.134151 8 6 0 1.230916 0.000000 3.524445 9 6 0 3.658066 0.000000 -0.745934 10 6 0 3.662844 0.000000 -2.138728 11 6 0 2.406173 0.000000 -2.852980 12 6 0 1.211953 0.000000 -2.136228 13 6 0 2.458639 0.000000 -0.010460 14 1 0 3.390209 0.000000 1.926771 15 1 0 4.602881 0.000000 -0.211511 16 6 0 4.875789 0.000000 -2.889634 17 6 0 2.430717 0.000000 -4.279337 18 1 0 0.269356 0.000000 -2.674555 19 6 0 0.036698 0.000000 4.241201 20 6 0 -1.219982 0.000000 3.526944 21 6 0 0.012160 0.000000 5.667558 22 6 0 -1.174404 0.000000 6.349277 23 6 0 -2.411505 0.000000 5.646155 24 6 0 -2.432915 0.000000 4.277867 25 6 0 4.854383 0.000000 -4.257925 26 6 0 3.617282 0.000000 -4.961054 27 1 0 -2.160014 0.000000 1.599731 28 1 0 2.173515 0.000000 4.062767 29 1 0 5.817475 0.000000 -2.353468 30 1 0 1.488221 0.000000 -4.814080 31 1 0 0.954659 0.000000 6.202292 32 1 0 -1.177149 0.000000 7.431319 33 1 0 -3.339769 0.000000 6.202164 34 1 0 -3.374600 0.000000 3.741695 35 1 0 5.782652 0.000000 -4.813926 36 1 0 3.620026 0.000000 -6.043095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400889 0.000000 3 C 2.462250 1.454921 0.000000 4 C 2.818149 2.462251 1.400890 0.000000 5 C 1.400889 2.447770 2.847520 2.462250 0.000000 6 H 1.085529 2.149578 3.446678 3.903677 2.149577 7 C 2.455973 1.406963 2.464370 3.736438 3.742038 8 C 3.736438 2.464371 1.406964 2.455973 4.253990 9 C 3.736439 4.253991 3.742039 2.455973 2.464372 10 C 4.243549 5.103473 4.893096 3.732848 2.843005 11 C 3.732850 4.893097 5.103473 4.243548 2.445330 12 C 2.455973 3.742039 4.253989 3.736437 1.406963 13 C 2.462250 2.847521 2.447769 1.400889 1.454921 14 H 3.903677 3.446678 2.149578 1.085528 3.446678 15 H 4.611233 4.891284 4.083196 2.686294 3.448242 16 C 5.669736 6.505149 6.182647 4.921393 4.268969 17 C 4.921394 6.182648 6.505148 5.669735 3.759290 18 H 2.686297 4.083198 4.891285 4.611233 2.153647 19 C 4.243553 2.843010 2.445332 3.732851 5.103477 20 C 3.732851 2.445332 2.843010 4.243554 4.893099 21 C 5.669740 4.268973 3.759291 4.921394 6.505152 22 C 6.458448 5.084376 4.876531 6.140145 7.464287 23 C 6.140154 4.876538 5.084375 6.458446 7.324298 24 C 4.921404 3.759298 4.268972 5.669739 6.182657 25 C 6.458444 7.464284 7.324291 6.140145 5.084372 26 C 6.140145 7.324291 7.464283 6.458443 4.876530 27 H 2.686297 2.153647 3.448241 4.611234 4.083198 28 H 4.611231 3.448240 2.153646 2.686293 4.891282 29 H 6.278019 6.935803 6.392208 5.037865 4.900662 30 H 5.037865 6.392208 6.935801 6.278018 4.095298 31 H 6.278017 4.900660 4.095294 5.037858 6.935798 32 H 7.525546 6.143418 5.841437 7.044399 8.498130 33 H 7.044409 5.841443 6.143415 7.525543 8.282460 34 H 5.037868 4.095297 4.900658 6.278016 6.392210 35 H 7.525540 8.498126 8.282449 7.044396 6.143412 36 H 7.044397 8.282450 8.498125 7.525539 5.841434 6 7 8 9 10 6 H 0.000000 7 C 2.686096 0.000000 8 C 4.610074 2.813607 0.000000 9 C 4.610074 5.660705 4.911944 0.000000 10 C 4.879995 6.484811 6.163262 1.392802 0.000000 11 C 4.074631 6.163263 6.484811 2.450893 1.445468 12 C 2.686095 4.911944 5.660704 2.813607 2.450892 13 C 3.446677 4.253990 3.742039 1.406964 2.445329 14 H 4.989206 4.610072 2.686095 2.686094 4.074631 15 H 5.559849 6.273131 5.032645 1.085488 2.144256 16 C 6.279841 7.895475 7.377364 2.465420 1.426568 17 C 5.040309 7.377365 7.895475 3.740497 2.469887 18 H 2.458219 5.032649 6.273132 3.899094 3.435530 19 C 4.880001 2.450897 1.392802 6.163264 7.338421 20 C 4.074632 1.392801 2.450899 6.484816 7.479427 21 C 6.279848 3.740503 2.465421 7.377365 8.617748 22 C 6.891575 4.215323 3.710154 8.584567 9.769606 23 C 6.355661 3.710165 4.215316 8.814675 9.874316 24 C 5.040323 2.465431 3.740495 7.895481 8.850478 25 C 6.891567 8.814672 8.584567 3.710155 2.431205 26 C 6.355649 8.584567 8.814671 4.215317 2.822693 27 H 2.458221 1.085488 3.899093 6.273134 6.919664 28 H 5.559849 3.899093 1.085488 5.032643 6.377824 29 H 7.004045 8.342494 7.455627 2.692065 2.165306 30 H 4.920576 7.455628 8.342493 4.610644 3.447679 31 H 7.004045 4.610645 2.692060 7.455619 8.769657 32 H 7.973188 5.297304 4.589384 9.499830 10.724333 33 H 7.152694 4.589394 5.297296 9.861327 10.890687 34 H 4.920583 2.692066 4.610637 8.342494 9.170877 35 H 7.973179 9.861322 9.499828 4.589382 3.413249 36 H 7.152677 9.499828 9.861321 5.297297 3.904601 11 12 13 14 15 11 C 0.000000 12 C 1.392802 0.000000 13 C 2.843005 2.464369 0.000000 14 H 4.879995 4.610072 2.149578 0.000000 15 H 3.435533 3.899093 2.153647 2.458216 0.000000 16 C 2.469887 3.740496 3.759289 5.040309 2.691992 17 C 1.426567 2.465421 4.268968 6.279841 4.611453 18 H 2.144254 1.085488 3.448241 5.559849 4.984579 19 C 7.479427 6.484815 4.893099 4.074631 6.377827 20 C 7.338422 6.163264 5.103477 4.880001 6.919666 21 C 8.850473 7.895478 6.182648 5.040307 7.459100 22 C 9.874314 8.814675 7.324292 6.355647 8.741909 23 C 9.769613 8.584575 7.464288 6.891567 9.138593 24 C 8.617758 7.377375 6.505155 6.279842 8.346073 25 C 2.822693 4.215317 4.876530 6.355649 4.054222 26 C 2.431205 3.710155 5.084371 6.891567 4.850727 27 H 6.377830 5.032649 4.891286 5.559850 7.001240 28 H 6.919660 6.273128 4.083194 2.458215 4.916429 29 H 3.447679 4.610643 4.095298 4.920576 2.462360 30 H 2.165305 2.692065 4.900661 7.004044 5.557405 31 H 9.170870 8.342489 6.392202 4.920567 7.378781 32 H 10.890684 9.861326 8.282453 7.152678 9.582359 33 H 10.724341 9.499840 8.498131 7.973179 10.208865 34 H 8.769668 7.455632 6.935801 7.004040 8.903260 35 H 3.904602 5.297297 5.841434 7.152677 4.751219 36 H 3.413249 4.589382 6.143411 7.973179 5.913829 16 17 18 19 20 16 C 0.000000 17 C 2.812410 0.000000 18 H 4.611451 2.691989 0.000000 19 C 8.617750 8.850474 6.919668 0.000000 20 C 8.850474 8.617750 6.377830 1.445478 0.000000 21 C 9.842785 10.236705 8.346076 1.426568 2.469899 22 C 11.043655 11.223383 9.138599 2.431204 2.822701 23 C 11.223384 11.043663 8.741924 2.822693 2.431210 24 C 10.236709 9.842796 7.459117 2.469885 1.426566 25 C 1.368458 2.423761 4.850725 9.769607 9.874314 26 C 2.423761 1.368458 4.054219 9.874314 9.769607 27 H 8.346072 7.459105 4.916438 3.435536 2.144251 28 H 7.459099 8.346067 7.001237 2.144255 3.435539 29 H 1.083627 3.896037 5.557403 8.769666 9.170880 30 H 3.896037 1.083627 2.462357 9.170880 8.769666 31 H 9.901434 10.585050 8.903261 2.165302 3.447688 32 H 11.964954 12.253822 10.208871 3.413250 3.904610 33 H 12.253823 11.964964 9.582376 3.904600 3.413254 34 H 10.585057 9.901447 7.378799 3.447674 2.165294 35 H 2.127275 3.394297 5.913826 10.724333 10.890684 36 H 3.394297 2.127275 4.751216 10.890683 10.724333 21 22 23 24 25 21 C 0.000000 22 C 1.368458 0.000000 23 C 2.423759 1.422954 0.000000 24 C 2.812407 2.423755 1.368456 0.000000 25 C 11.043655 12.200779 12.283482 11.223388 0.000000 26 C 11.223381 12.283478 12.200785 11.043665 1.422958 27 H 4.611459 4.850733 4.054232 2.692004 9.138594 28 H 2.691990 4.054219 4.850725 4.611449 8.741908 29 H 9.901441 11.163519 11.476501 10.585062 2.134128 30 H 10.585059 11.476503 11.163529 9.901454 3.411796 31 H 1.083627 2.134131 3.411796 3.896033 11.163511 32 H 2.127277 1.082045 2.170356 3.394291 13.153622 33 H 3.394294 2.170356 1.082044 2.127277 13.287497 34 H 3.896035 3.411795 2.134132 1.083629 11.476501 35 H 11.964952 13.153621 13.287494 12.253825 1.082045 36 H 12.253819 13.287492 13.153628 11.964963 2.170361 26 27 28 29 30 26 C 0.000000 27 H 8.741914 0.000000 28 H 9.138588 4.984579 0.000000 29 H 3.411796 8.903265 7.378788 0.000000 30 H 2.134128 7.378794 8.903260 4.979664 0.000000 31 H 11.476491 5.557406 2.462352 9.841139 11.029286 32 H 13.287493 5.913835 4.751220 12.027752 12.532118 33 H 13.153631 4.751233 5.913825 12.532117 12.027765 34 H 11.163523 2.462362 5.557398 11.029291 9.841154 35 H 2.170362 10.208866 9.582356 2.460705 4.294430 36 H 1.082045 9.582362 10.208860 4.294430 2.460705 31 32 33 34 35 31 H 0.000000 32 H 2.460713 0.000000 33 H 4.294428 2.487518 0.000000 34 H 4.979661 4.294429 2.460716 0.000000 35 H 12.027742 14.084916 14.302895 12.532115 0.000000 36 H 12.532106 14.302891 14.084925 12.027755 2.487530 36 36 H 0.000000 Stoichiometry C22H14 Framework group CS[SG(C22H14)] Deg. of freedom 69 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.409077 0.000000 2 6 0 1.223884 -0.727464 0.000000 3 6 0 1.223884 0.727457 0.000000 4 6 0 -0.000001 1.409072 0.000000 5 6 0 -1.223886 -0.727463 0.000000 6 1 0 -0.000002 -2.494606 0.000000 7 6 0 2.455971 -1.406806 0.000000 8 6 0 2.455971 1.406801 0.000000 9 6 0 -2.455973 1.406802 0.000000 10 6 0 -3.669210 0.722732 0.000000 11 6 0 -3.669211 -0.722735 0.000000 12 6 0 -2.455973 -1.406805 0.000000 13 6 0 -1.223886 0.727458 0.000000 14 1 0 -0.000001 2.494600 0.000000 15 1 0 -2.458216 2.492288 0.000000 16 6 0 -4.921393 1.406204 0.000000 17 6 0 -4.921394 -1.406206 0.000000 18 1 0 -2.458220 -2.492291 0.000000 19 6 0 3.669211 0.722735 0.000000 20 6 0 3.669211 -0.722742 0.000000 21 6 0 4.921392 1.406211 0.000000 22 6 0 6.100389 0.711487 0.000000 23 6 0 6.100395 -0.711467 0.000000 24 6 0 4.921402 -1.406196 0.000000 25 6 0 -6.100390 0.711478 0.000000 26 6 0 -6.100390 -0.711479 0.000000 27 1 0 2.458218 -2.492292 0.000000 28 1 0 2.458213 2.492287 0.000000 29 1 0 -4.920575 2.489831 0.000000 30 1 0 -4.920576 -2.489833 0.000000 31 1 0 4.920564 2.489837 0.000000 32 1 0 7.042458 1.243773 0.000000 33 1 0 7.042467 -1.243745 0.000000 34 1 0 4.920578 -2.489824 0.000000 35 1 0 -7.042457 1.243764 0.000000 36 1 0 -7.042458 -1.243765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259420 0.1181224 0.1084602 Leave Link 202 at Tue Apr 29 05:13:27 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 298 symmetry adapted basis functions of A' symmetry. There are 102 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 400 basis functions, 714 primitive gaussians, 400 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1496.1733288381 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Apr 29 05:13:28 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T NBF= 298 102 NBsUse= 400 1.00D-06 NBFU= 298 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 2302 NPtTot= 293408 NUsed= 310003 NTot= 310035 NSgBfM= 381 381 381 383 383 NAtAll= 36 36. Leave Link 302 at Tue Apr 29 05:13:29 2014, MaxMem= 67108864 cpu: 2.7 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Tue Apr 29 05:13:30 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 29 05:13:30 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 009-pentaceno.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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") (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') The electronic state of the initial guess is 1-A'. Leave Link 401 at Tue Apr 29 05:13:32 2014, MaxMem= 67108864 cpu: 3.0 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 309666 words used for storage of precomputed grid. IEnd= 813344 IEndB= 813344 NGot= 67108864 MDV= 66472561 LenX= 66472561 LenY= 66312120 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -845.749164970257 DIIS: error= 2.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -845.749164970257 IErMin= 1 ErrMin= 2.16D-02 ErrMax= 2.16D-02 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.52D-03 MaxDP=8.19D-02 OVMax= 5.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.44D-04 CP: 1.00D+00 E= -845.768093226486 Delta-E= -0.018928256229 Rises=F Damp=T DIIS: error= 1.65D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -845.768093226486 IErMin= 2 ErrMin= 1.65D-02 ErrMax= 1.65D-02 EMaxC= 1.00D-01 BMatC= 7.13D-02 BMatP= 1.26D-01 IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01 Coeff-Com: -0.288D+01 0.388D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.241D+01 0.341D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=6.60D-02 DE=-1.89D-02 OVMax= 1.76D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.57D-04 CP: 1.01D+00 3.00D+00 E= -845.823809533384 Delta-E= -0.055716306898 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -845.823809533384 IErMin= 3 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 7.13D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: -0.114D+01 0.152D+01 0.629D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D+01 0.148D+01 0.637D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.70D-03 DE=-5.57D-02 OVMax= 8.11D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 1.01D+00 3.00D+00 9.67D-01 E= -845.825316553438 Delta-E= -0.001507020054 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -845.825316553438 IErMin= 4 ErrMin= 6.70D-04 ErrMax= 6.70D-04 EMaxC= 1.00D-01 BMatC= 1.40D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.70D-03 Coeff-Com: -0.506D+00 0.668D+00 0.331D+00 0.506D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.503D+00 0.664D+00 0.329D+00 0.510D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=1.46D-03 DE=-1.51D-03 OVMax= 4.35D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.01D+00 3.00D+00 9.85D-01 8.41D-01 E= -845.825443810377 Delta-E= -0.000127256939 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -845.825443810377 IErMin= 5 ErrMin= 3.32D-04 ErrMax= 3.32D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.40D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: -0.789D-01 0.104D+00 0.682D-01 0.261D+00 0.646D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.598D-01 0.940D+00 Coeff: -0.787D-01 0.103D+00 0.679D-01 0.261D+00 0.647D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=5.09D-04 DE=-1.27D-04 OVMax= 2.04D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.86D-06 CP: 1.01D+00 3.00D+00 9.89D-01 8.53D-01 7.10D-01 E= -845.825458392136 Delta-E= -0.000014581759 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -845.825458392136 IErMin= 6 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.494D-02-0.701D-02 0.743D-02 0.104D+00 0.391D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+00 0.900D+00 Coeff: 0.493D-02-0.700D-02 0.742D-02 0.104D+00 0.390D+00 0.500D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.63D-06 MaxDP=2.12D-04 DE=-1.46D-05 OVMax= 8.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.01D+00 3.00D+00 9.89D-01 8.59D-01 7.93D-01 CP: 6.16D-01 E= -845.825461749591 Delta-E= -0.000003357455 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -845.825461749591 IErMin= 7 ErrMin= 4.36D-05 ErrMax= 4.36D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-01-0.267D-01-0.108D-01 0.574D-03 0.747D-01 0.238D+00 Coeff-Com: 0.704D+00 Coeff: 0.201D-01-0.267D-01-0.108D-01 0.574D-03 0.747D-01 0.238D+00 Coeff: 0.704D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=5.23D-05 DE=-3.36D-06 OVMax= 3.46D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.93D-07 CP: 1.01D+00 3.00D+00 9.89D-01 8.60D-01 7.89D-01 CP: 7.05D-01 1.01D+00 E= -845.825462027244 Delta-E= -0.000000277652 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -845.825462027244 IErMin= 8 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-02-0.933D-02-0.416D-02-0.450D-02 0.850D-02 0.564D-01 Coeff-Com: 0.247D+00 0.699D+00 Coeff: 0.705D-02-0.933D-02-0.416D-02-0.450D-02 0.850D-02 0.564D-01 Coeff: 0.247D+00 0.699D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=2.53D-05 DE=-2.78D-07 OVMax= 1.07D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.01D+00 3.00D+00 9.89D-01 8.60D-01 7.92D-01 CP: 7.09D-01 1.09D+00 9.57D-01 E= -845.825462036478 Delta-E= -0.000000009234 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -845.825462036478 IErMin= 9 ErrMin= 8.97D-06 ErrMax= 8.97D-06 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-03 0.128D-02 0.278D-03-0.291D-02-0.149D-01-0.325D-01 Coeff-Com: -0.414D-01 0.518D+00 0.573D+00 Coeff: -0.950D-03 0.128D-02 0.278D-03-0.291D-02-0.149D-01-0.325D-01 Coeff: -0.414D-01 0.518D+00 0.573D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=1.22D-05 DE=-9.23D-09 OVMax= 5.70D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.01D+00 3.00D+00 9.89D-01 8.60D-01 7.93D-01 CP: 7.14D-01 1.11D+00 1.06D+00 5.91D-01 E= -845.825462047730 Delta-E= -0.000000011252 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -845.825462047730 IErMin=10 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 8.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.450D-03 0.155D-03-0.473D-03-0.299D-02-0.749D-02 Coeff-Com: -0.144D-01 0.725D-01 0.106D+00 0.846D+00 Coeff: -0.337D-03 0.450D-03 0.155D-03-0.473D-03-0.299D-02-0.749D-02 Coeff: -0.144D-01 0.725D-01 0.106D+00 0.846D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=5.16D-07 DE=-1.13D-08 OVMax= 3.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.01D+00 3.00D+00 9.89D-01 8.60D-01 7.93D-01 CP: 7.15D-01 1.11D+00 1.07D+00 6.07D-01 9.78D-01 E= -845.825462047757 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -845.825462047757 IErMin=11 ErrMin= 6.21D-08 ErrMax= 6.21D-08 EMaxC= 1.00D-01 BMatC= 9.79D-13 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-04 0.842D-04 0.340D-04-0.397D-04-0.381D-03-0.104D-02 Coeff-Com: -0.263D-02 0.418D-02 0.111D-01 0.225D+00 0.764D+00 Coeff: -0.633D-04 0.842D-04 0.340D-04-0.397D-04-0.381D-03-0.104D-02 Coeff: -0.263D-02 0.418D-02 0.111D-01 0.225D+00 0.764D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=2.39D-07 DE=-2.73D-11 OVMax= 5.07D-07 SCF Done: E(RPBE1PBE) = -845.825462048 A.U. after 11 cycles Convg = 0.4754D-08 -V/T = 2.0089 KE= 8.383982282795D+02 PE=-4.952058396524D+03 EE= 1.771661377359D+03 Leave Link 502 at Tue Apr 29 05:24:01 2014, MaxMem= 67108864 cpu: 1245.3 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.38D-05 Largest core mixing into a valence orbital is 1.74D-05 Range of M.O.s used for correlation: 23 400 NBasis= 400 NAE= 73 NBE= 73 NFC= 22 NFV= 0 NROrb= 378 NOA= 51 NOB= 51 NVA= 327 NVB= 327 **** Warning!!: The largest alpha MO coefficient is 0.11458122D+02 **** Warning!!: The smallest alpha delta epsilon is 0.87682581D-01 Leave Link 801 at Tue Apr 29 05:24:02 2014, MaxMem= 67108864 cpu: 0.6 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 9814600000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: 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') (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') 60 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 240 roots to seek: 60 dimension of matrix: 33354 Iteration 1 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 60. CISAX will form 60 AO SS matrices at one time. NMat= 60 NSing= 60. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 60 IRICut= 150 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 60. CISAX will form 60 AO SS matrices at one time. NMat= 60 NSing= 60. New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 9 New state 7 was old state 5 New state 8 was old state 10 New state 9 was old state 7 New state 10 was old state 13 New state 11 was old state 8 New state 12 was old state 15 New state 13 was old state 11 No map to state 14 New state 15 was old state 14 Excitation Energies [eV] at current iteration: Root 1 : 2.295852520759219 Root 2 : 3.086820058444146 Root 3 : 3.349189237990919 Root 4 : 3.736586148661982 Root 5 : 4.175535836963968 Root 6 : 4.549263344424985 Root 7 : 4.847720804989386 Root 8 : 4.924010648482187 Root 9 : 4.950226024217320 Root 10 : 5.035842985010644 Root 11 : 5.059576492330930 Root 12 : 5.271488645233442 Root 13 : 5.352161804098035 Root 14 : 5.548316898863203 Root 15 : 5.677619577625150 Iteration 2 Dimension 90 NMult 90 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 not converged, maximum delta is 0.059511991657886 Root 2 not converged, maximum delta is 0.105630160400880 Root 3 not converged, maximum delta is 0.021831554305679 Root 4 not converged, maximum delta is 0.105203917948621 Root 5 not converged, maximum delta is 0.107966907470383 New state 6 was old state 7 Root 6 not converged, maximum delta is 0.043763786170096 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.027759094747443 New state 8 was old state 11 Root 8 not converged, maximum delta is 0.309899052763158 Root 9 not converged, maximum delta is 0.233917494377117 New state 10 was old state 8 Root 10 not converged, maximum delta is 0.048340940951187 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.139193037679698 New state 12 was old state 13 Root 12 not converged, maximum delta is 0.111654338754808 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.052105134796729 New state 14 was old state 15 Root 14 not converged, maximum delta is 0.125968200004896 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.037786554085388 Excitation Energies [eV] at current iteration: Root 1 : 1.952074253167326 Change is -0.343778267591893 Root 2 : 3.063177650561910 Change is -0.023642407882236 Root 3 : 3.309268487120589 Change is -0.039920750870331 Root 4 : 3.336623759499195 Change is -0.399962389162788 Root 5 : 4.138268405368139 Change is -0.037267431595828 Root 6 : 4.442223880306361 Change is -0.405496924683026 Root 7 : 4.501042942595897 Change is -0.048220401829088 Root 8 : 4.517395715005782 Change is -0.542180777325148 Root 9 : 4.767949199609596 Change is -0.182276824607724 Root 10 : 4.907557954652022 Change is -0.016452693830165 Root 11 : 4.986622822560181 Change is -0.049220162450463 Root 12 : 5.198254428822739 Change is -0.153907375275296 Root 13 : 5.253720481875379 Change is -0.017768163358064 Root 14 : 5.324407891703736 Change is -0.353211685921415 Root 15 : 5.506894120434879 Change is -0.041422778428325 Iteration 3 Dimension 120 NMult 120 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 not converged, maximum delta is 0.008484373709970 Root 2 not converged, maximum delta is 0.009942218454310 Root 3 not converged, maximum delta is 0.001620724026389 Root 4 not converged, maximum delta is 0.009014769554503 Root 5 not converged, maximum delta is 0.007902357039798 Root 6 not converged, maximum delta is 0.009589313364195 New state 7 was old state 8 Root 7 not converged, maximum delta is 0.012715941721140 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.002284856100669 Root 9 not converged, maximum delta is 0.009128471665330 Root 10 not converged, maximum delta is 0.007740440254577 Root 11 not converged, maximum delta is 0.009917487257541 Root 12 not converged, maximum delta is 0.008904358755182 Root 13 not converged, maximum delta is 0.007689233210605 Root 14 not converged, maximum delta is 0.021217123191043 Root 15 not converged, maximum delta is 0.004018700691801 Excitation Energies [eV] at current iteration: Root 1 : 1.942061486895890 Change is -0.010012766271436 Root 2 : 3.061477607125769 Change is -0.001700043436141 Root 3 : 3.308094132146329 Change is -0.001174354974260 Root 4 : 3.323673948213504 Change is -0.012949811285691 Root 5 : 4.136061242120196 Change is -0.002207163247943 Root 6 : 4.417660900581216 Change is -0.024562979725145 Root 7 : 4.497974093491129 Change is -0.019421621514653 Root 8 : 4.499750179806237 Change is -0.001292762789660 Root 9 : 4.762903278467852 Change is -0.005045921141745 Root 10 : 4.905774658226917 Change is -0.001783296425104 Root 11 : 4.984495224567888 Change is -0.002127597992294 Root 12 : 5.196142300244233 Change is -0.002112128578506 Root 13 : 5.252524836881536 Change is -0.001195644993843 Root 14 : 5.295517472606528 Change is -0.028890419097207 Root 15 : 5.505765585378267 Change is -0.001128535056612 Iteration 4 Dimension 150 NMult 150 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001285969007956 Root 5 has converged. Root 6 not converged, maximum delta is 0.002250534102738 Root 7 not converged, maximum delta is 0.002262038807009 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.002494203871585 Root 14 not converged, maximum delta is 0.003287883565607 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.941759077213939 Change is -0.000302409681951 Root 2 : 3.061431209385030 Change is -0.000046397740739 Root 3 : 3.307997394056200 Change is -0.000096738090129 Root 4 : 3.323227820738260 Change is -0.000446127475244 Root 5 : 4.135988207973293 Change is -0.000073034146903 Root 6 : 4.416805537399624 Change is -0.000855363181591 Root 7 : 4.497141815829284 Change is -0.000832277661845 Root 8 : 4.499635007926299 Change is -0.000115171879938 Root 9 : 4.762684980690839 Change is -0.000218297777013 Root 10 : 4.905693584234463 Change is -0.000081073992454 Root 11 : 4.984363440969870 Change is -0.000131783598017 Root 12 : 5.195965915321478 Change is -0.000176384922755 Root 13 : 5.252416482375124 Change is -0.000108354506412 Root 14 : 5.294048684948093 Change is -0.001468787658435 Root 15 : 5.505679443207638 Change is -0.000086142170629 Iteration 5 Dimension 160 NMult 160 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.941758665232063 Change is -0.000000411981876 Root 2 : 3.061430722074116 Change is -0.000000487310914 Root 3 : 3.307993251172109 Change is -0.000004142884091 Root 4 : 3.323221482411155 Change is -0.000006338327104 Root 5 : 4.135987282033382 Change is -0.000000925939911 Root 6 : 4.416726978888334 Change is -0.000078558511290 Root 7 : 4.497124239558231 Change is -0.000017576271053 Root 8 : 4.499635007922028 Change is -0.000000000004271 Root 9 : 4.762684294888107 Change is -0.000000685802732 Root 10 : 4.905691244630688 Change is -0.000002339603775 Root 11 : 4.984363440968282 Change is -0.000000000001588 Root 12 : 5.195965915320449 Change is -0.000000000001029 Root 13 : 5.252413616393768 Change is -0.000002865981356 Root 14 : 5.293989286232869 Change is -0.000059398715224 Root 15 : 5.505679443207701 Change is 0.000000000000063 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.9793 0.0000 0.9591 0.0456 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.3646 0.0000 0.0000 0.1330 0.0108 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.0373 0.0000 0.0014 0.0001 6 -5.5630 0.0000 0.0000 30.9473 3.3487 7 0.0000 0.2712 0.0000 0.0736 0.0081 8 0.0000 -0.0001 0.0000 0.0000 0.0000 9 0.0000 -0.7367 0.0000 0.5427 0.0633 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 -0.0175 0.0000 0.0003 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 -0.0080 0.0001 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 -0.0981 0.0000 0.0096 0.0900 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0328 0.0000 0.0000 0.0011 0.0059 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0074 0.0000 0.0001 0.0002 6 0.8684 0.0000 0.0000 0.7541 3.0975 7 0.0000 -0.0509 0.0000 0.0026 0.0105 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.1382 0.0000 0.0191 0.0727 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0036 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0003 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.1543 3 0.0000 0.0000 -0.0001 4 0.0000 0.0000 1.7079 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0814 11 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0001 14 0.0000 0.0000 0.4698 15 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.145876D-02 2 0.000000D+00 0.000000D+00 -0.551320D-02 3 0.334887D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 -0.551392D-02 0.000000D+00 2 -0.165478D-04 0.000000D+00 0.291146D-04 3 0.000000D+00 -0.145602D-02 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 -0.162578D-02 2 0.000000D+00 0.000000D+00 0.200064D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 0.977281D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.131457D-02 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 -0.101487D-01 2 0.000000D+00 0.000000D+00 0.817432D-05 3 0.000000D+00 -0.379558D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 0.502190D-02 0.000000D+00 2 -0.329984D-04 0.000000D+00 -0.187549D-04 3 0.000000D+00 -0.881910D-02 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.903588D-02 2 0.000000D+00 0.000000D+00 -0.866111D-04 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 -0.454021D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.781288D-02 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 0.117372D-03 2 0.000000D+00 0.000000D+00 -0.850226D-04 3 0.372190D-05 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 -0.131915D-03 0.000000D+00 2 -0.183956D-05 0.000000D+00 0.323551D-05 3 0.000000D+00 0.600296D-04 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 -0.232464D-01 2 0.000000D+00 0.000000D+00 0.571449D-02 3 0.000000D+00 0.135047D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.164549D-01 0.000000D+00 2 0.117408D-02 0.000000D+00 0.667310D-03 3 0.000000D+00 -0.173864D-01 0.000000D+00 7 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.145654D-01 2 0.000000D+00 0.000000D+00 0.135550D-02 3 0.180721D-03 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 -0.601879D-02 0.000000D+00 2 -0.892983D-04 0.000000D+00 0.157118D-03 3 0.000000D+00 0.133328D-01 0.000000D+00 8 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 -0.148762D-01 2 0.000000D+00 0.000000D+00 -0.415854D-03 3 -0.156164D-03 0.252654D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 0.698928D-02 0.000000D+00 2 0.991312D-04 0.000000D+00 -0.123283D-03 3 0.000000D+00 -0.131387D-01 0.000000D+00 9 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 0.230375D-02 2 0.000000D+00 0.000000D+00 -0.212854D-02 3 0.181472D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 -0.298888D-02 0.000000D+00 2 -0.896720D-05 0.000000D+00 0.157768D-04 3 0.000000D+00 0.951071D-03 0.000000D+00 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 -0.493664D-04 2 0.000000D+00 0.000000D+00 0.342282D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.321969D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.126214D-03 0.000000D+00 11 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 11 1 2 3 1 0.000000D+00 0.000000D+00 0.139589D-02 2 0.000000D+00 0.000000D+00 0.485804D-03 3 0.218621D-04 -0.510918D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 11 1 2 3 1 0.000000D+00 -0.267401D-03 0.000000D+00 2 -0.552213D-04 0.000000D+00 -0.623951D-05 3 0.000000D+00 0.145362D-02 0.000000D+00 12 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 12 1 2 3 1 0.000000D+00 0.000000D+00 0.803633D-03 2 0.000000D+00 0.000000D+00 -0.150527D-02 3 -0.124343D-04 -0.470265D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 12 1 2 3 1 0.000000D+00 -0.170577D-02 0.000000D+00 2 -0.347400D-04 0.000000D+00 -0.340475D-04 3 0.000000D+00 -0.451365D-04 0.000000D+00 13 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 13 1 2 3 1 0.000000D+00 0.000000D+00 -0.378448D-04 2 0.000000D+00 0.000000D+00 -0.317731D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 13 1 2 3 1 0.000000D+00 -0.257531D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.189903D-03 0.000000D+00 14 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 14 1 2 3 1 0.000000D+00 0.000000D+00 -0.214128D-03 2 0.000000D+00 0.000000D+00 -0.610263D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 14 1 2 3 1 0.000000D+00 -0.424747D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.487710D-03 0.000000D+00 15 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 15 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.132026D-05 0.240726D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 15 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.144046D-05 0.000000D+00 0.233732D-05 3 0.000000D+00 0.000000D+00 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 -0.0961 0.0000 0.0961 0.0641 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0120 0.0000 0.0000 0.0120 0.0080 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.0003 0.0000 0.0003 0.0002 6 -4.8310 0.0000 0.0000 4.8310 3.2207 7 0.0000 -0.0138 0.0000 0.0138 0.0092 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 -0.1018 0.0000 0.1018 0.0679 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 -0.0001 0.0000 0.0001 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A' 1.9418 eV 638.51 nm f=0.0456 =0.000 73 -> 74 0.71183 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -845.754103727 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 3.0614 eV 404.99 nm f=0.0000 =0.000 72 -> 74 0.62942 73 -> 75 0.31379 Excited State 3: Singlet-A' 3.3080 eV 374.80 nm f=0.0108 =0.000 71 -> 74 0.52605 73 -> 76 0.46508 Excited State 4: Singlet-A' 3.3232 eV 373.08 nm f=0.0000 =0.000 72 -> 74 -0.31522 73 -> 75 0.62906 Excited State 5: Singlet-A' 4.1360 eV 299.77 nm f=0.0001 =0.000 70 -> 74 0.63599 73 -> 77 0.29578 Excited State 6: Singlet-A' 4.4167 eV 280.72 nm f=3.3487 =0.000 71 -> 74 -0.47220 73 -> 76 0.53201 Excited State 7: Singlet-A' 4.4971 eV 275.70 nm f=0.0081 =0.000 70 -> 74 -0.26467 72 -> 75 -0.25306 73 -> 77 0.59431 Excited State 8: Singlet-A' 4.4996 eV 275.54 nm f=0.0000 =0.000 69 -> 74 0.47853 71 -> 75 -0.25341 72 -> 76 0.33652 73 -> 78 0.29845 Excited State 9: Singlet-A' 4.7627 eV 260.32 nm f=0.0633 =0.000 70 -> 74 -0.13500 71 -> 76 0.12665 72 -> 75 0.64246 73 -> 77 0.22462 Excited State 10: Singlet-A' 4.9057 eV 252.74 nm f=0.0000 =0.000 68 -> 74 0.58290 73 -> 79 0.38203 Excited State 11: Singlet-A' 4.9844 eV 248.75 nm f=0.0000 =0.000 69 -> 74 0.42481 71 -> 75 0.50045 72 -> 76 -0.25112 Excited State 12: Singlet-A' 5.1960 eV 238.62 nm f=0.0000 =0.000 69 -> 74 -0.11548 71 -> 75 -0.15234 72 -> 76 -0.42155 73 -> 78 0.53220 Excited State 13: Singlet-A' 5.2524 eV 236.05 nm f=0.0000 =0.000 67 -> 74 -0.44953 73 -> 80 0.53472 Excited State 14: Singlet-A' 5.2940 eV 234.20 nm f=0.0000 =0.000 68 -> 74 -0.37620 73 -> 79 0.57483 Excited State 15: Singlet-A" 5.5057 eV 225.19 nm f=0.0000 =0.000 66 -> 74 0.69180 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 280. Leave Link 914 at Tue Apr 29 06:44:15 2014, MaxMem= 67108864 cpu: 9577.5 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.25078 -10.25076 -10.25040 -10.25037 -10.24975 Alpha occ. eigenvalues -- -10.24975 -10.24934 -10.24934 -10.24172 -10.24172 Alpha occ. eigenvalues -- -10.24127 -10.24127 -10.24126 -10.24126 -10.24096 Alpha occ. eigenvalues -- -10.24096 -10.24067 -10.24067 -10.24014 -10.24014 Alpha occ. eigenvalues -- -10.23995 -10.23995 -0.91383 -0.89912 -0.87509 Alpha occ. eigenvalues -- -0.84268 -0.81613 -0.80180 -0.80031 -0.77626 Alpha occ. eigenvalues -- -0.75941 -0.74426 -0.70444 -0.68882 -0.63872 Alpha occ. eigenvalues -- -0.63632 -0.62351 -0.61203 -0.60499 -0.58836 Alpha occ. eigenvalues -- -0.53504 -0.53462 -0.53156 -0.50440 -0.49106 Alpha occ. eigenvalues -- -0.47853 -0.46807 -0.46256 -0.46143 -0.44295 Alpha occ. eigenvalues -- -0.43618 -0.43034 -0.42266 -0.42176 -0.42169 Alpha occ. eigenvalues -- -0.40885 -0.40703 -0.40339 -0.38627 -0.37377 Alpha occ. eigenvalues -- -0.36422 -0.35908 -0.34139 -0.34015 -0.33419 Alpha occ. eigenvalues -- -0.33321 -0.32075 -0.30008 -0.28668 -0.26845 Alpha occ. eigenvalues -- -0.24581 -0.22638 -0.17590 Alpha virt. eigenvalues -- -0.08822 -0.03167 -0.01251 0.01421 0.03665 Alpha virt. eigenvalues -- 0.04296 0.05501 0.10207 0.11145 0.11210 Alpha virt. eigenvalues -- 0.11286 0.13209 0.13498 0.14371 0.15964 Alpha virt. eigenvalues -- 0.16363 0.16560 0.18235 0.18555 0.18916 Alpha virt. eigenvalues -- 0.19455 0.19550 0.21024 0.22519 0.23363 Alpha virt. eigenvalues -- 0.23848 0.25511 0.25858 0.28174 0.28641 Alpha virt. eigenvalues -- 0.30086 0.30590 0.31497 0.31598 0.33118 Alpha virt. eigenvalues -- 0.33928 0.34859 0.36504 0.37173 0.40372 Alpha virt. eigenvalues -- 0.44211 0.45840 0.46684 0.48063 0.49435 Alpha virt. eigenvalues -- 0.50998 0.51742 0.52011 0.52818 0.53193 Alpha virt. eigenvalues -- 0.53922 0.55015 0.55469 0.55688 0.56081 Alpha virt. eigenvalues -- 0.56684 0.56981 0.57406 0.57638 0.57642 Alpha virt. eigenvalues -- 0.58532 0.58820 0.58843 0.60546 0.60711 Alpha virt. eigenvalues -- 0.61245 0.61566 0.62135 0.62218 0.62373 Alpha virt. eigenvalues -- 0.62788 0.62901 0.63388 0.64220 0.64382 Alpha virt. eigenvalues -- 0.64496 0.64876 0.65225 0.65898 0.66111 Alpha virt. eigenvalues -- 0.68309 0.69810 0.69877 0.70852 0.71994 Alpha virt. eigenvalues -- 0.76935 0.77493 0.77828 0.79872 0.81621 Alpha virt. eigenvalues -- 0.82353 0.82654 0.82905 0.84132 0.84202 Alpha virt. eigenvalues -- 0.84438 0.85041 0.85410 0.86143 0.86285 Alpha virt. eigenvalues -- 0.87276 0.87463 0.87661 0.88444 0.90321 Alpha virt. eigenvalues -- 0.90419 0.92688 0.92976 0.94735 0.95622 Alpha virt. eigenvalues -- 0.96671 0.96793 0.98455 0.98807 1.00646 Alpha virt. eigenvalues -- 1.01652 1.02720 1.03497 1.04116 1.05879 Alpha virt. eigenvalues -- 1.07446 1.07553 1.10309 1.11318 1.15354 Alpha virt. eigenvalues -- 1.16672 1.17290 1.18613 1.19818 1.19999 Alpha virt. eigenvalues -- 1.20740 1.22387 1.22707 1.24612 1.25911 Alpha virt. eigenvalues -- 1.26198 1.27261 1.28145 1.32170 1.32314 Alpha virt. eigenvalues -- 1.34161 1.34396 1.35696 1.35699 1.36061 Alpha virt. eigenvalues -- 1.36167 1.36676 1.39480 1.41666 1.41777 Alpha virt. eigenvalues -- 1.41900 1.41902 1.42071 1.43067 1.44509 Alpha virt. eigenvalues -- 1.45196 1.46315 1.46350 1.48312 1.51603 Alpha virt. eigenvalues -- 1.54007 1.56965 1.58170 1.59042 1.59477 Alpha virt. eigenvalues -- 1.61245 1.73086 1.73502 1.74246 1.74532 Alpha virt. eigenvalues -- 1.76401 1.78246 1.81353 1.81811 1.82717 Alpha virt. eigenvalues -- 1.82921 1.83322 1.84466 1.84824 1.87484 Alpha virt. eigenvalues -- 1.87579 1.88142 1.88408 1.88420 1.89740 Alpha virt. eigenvalues -- 1.89767 1.90679 1.93103 1.93407 1.94652 Alpha virt. eigenvalues -- 1.94899 1.95481 1.95536 1.95598 1.95921 Alpha virt. eigenvalues -- 1.96525 1.96645 2.00436 2.00485 2.01025 Alpha virt. eigenvalues -- 2.01733 2.02997 2.07155 2.07744 2.08445 Alpha virt. eigenvalues -- 2.08860 2.11940 2.12281 2.13993 2.20745 Alpha virt. eigenvalues -- 2.21515 2.21609 2.22981 2.24226 2.24248 Alpha virt. eigenvalues -- 2.29518 2.30054 2.30357 2.30612 2.30967 Alpha virt. eigenvalues -- 2.31365 2.32334 2.33188 2.34423 2.34427 Alpha virt. eigenvalues -- 2.34430 2.36657 2.38427 2.39062 2.39745 Alpha virt. eigenvalues -- 2.39869 2.42555 2.42638 2.42828 2.46947 Alpha virt. eigenvalues -- 2.47379 2.47854 2.47920 2.48971 2.49193 Alpha virt. eigenvalues -- 2.49368 2.50946 2.55691 2.56617 2.56920 Alpha virt. eigenvalues -- 2.57106 2.58177 2.59474 2.59481 2.59804 Alpha virt. eigenvalues -- 2.60889 2.61155 2.62130 2.62748 2.63539 Alpha virt. eigenvalues -- 2.65455 2.65539 2.67148 2.68533 2.71182 Alpha virt. eigenvalues -- 2.71989 2.72882 2.74188 2.74499 2.77220 Alpha virt. eigenvalues -- 2.77378 2.77847 2.78471 2.81975 2.83372 Alpha virt. eigenvalues -- 2.85007 2.86557 2.89950 2.89954 2.90516 Alpha virt. eigenvalues -- 2.93819 2.98411 2.98455 3.04444 3.07207 Alpha virt. eigenvalues -- 3.11156 3.12124 3.13633 3.16145 3.17677 Alpha virt. eigenvalues -- 3.21617 3.22686 3.25291 3.27457 3.27467 Alpha virt. eigenvalues -- 3.29724 3.33223 3.33443 3.39633 3.44000 Alpha virt. eigenvalues -- 3.46396 3.46920 3.48391 3.51203 3.51658 Alpha virt. eigenvalues -- 3.57325 3.71843 3.79916 3.89279 3.90163 Alpha virt. eigenvalues -- 4.13483 4.13816 4.14341 4.15523 4.17982 Alpha virt. eigenvalues -- 4.18306 4.18544 4.18787 4.20062 4.22566 Alpha virt. eigenvalues -- 4.26265 4.30467 4.37065 4.42040 4.45042 Alpha virt. eigenvalues -- 4.49793 4.52612 4.58028 4.62995 4.78434 Alpha virt. eigenvalues -- 4.93100 5.03710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204318 0.446943 -0.031109 -0.089380 0.446943 0.365621 2 C 0.446943 4.772783 0.475941 -0.031109 -0.014441 -0.035725 3 C -0.031109 0.475941 4.772786 0.446943 -0.024696 0.003640 4 C -0.089380 -0.031109 0.446943 5.204319 -0.031109 0.000625 5 C 0.446943 -0.014441 -0.024696 -0.031109 4.772784 -0.035725 6 H 0.365621 -0.035725 0.003640 0.000625 -0.035725 0.571945 7 C -0.069585 0.425641 -0.030093 0.013173 0.005961 -0.005961 8 C 0.013173 -0.030093 0.425641 -0.069585 0.000022 -0.000201 9 C 0.013173 0.000022 0.005961 -0.069585 -0.030094 -0.000201 10 C 0.000042 -0.000014 -0.000231 0.005865 -0.025014 0.000026 11 C 0.005865 -0.000231 -0.000014 0.000042 -0.013846 0.000041 12 C -0.069585 0.005961 0.000022 0.013173 0.425641 -0.005961 13 C -0.031109 -0.024696 -0.014441 0.446942 0.475942 0.003640 14 H 0.000625 0.003640 -0.035725 0.365621 0.003640 0.000022 15 H -0.000200 0.000024 0.000039 -0.005869 0.003607 0.000002 16 C -0.000004 0.000000 0.000001 -0.000205 0.000051 0.000000 17 C -0.000205 0.000001 0.000000 -0.000004 0.006468 -0.000003 18 H -0.005869 0.000039 0.000024 -0.000200 -0.036569 0.005899 19 C 0.000042 -0.025014 -0.013846 0.005865 -0.000014 0.000026 20 C 0.005865 -0.013845 -0.025014 0.000042 -0.000231 0.000041 21 C -0.000004 0.000051 0.006468 -0.000205 0.000000 0.000000 22 C 0.000000 0.000029 -0.000326 0.000002 0.000000 0.000000 23 C 0.000002 -0.000326 0.000029 0.000000 0.000000 0.000000 24 C -0.000205 0.006468 0.000051 -0.000004 0.000001 -0.000003 25 C 0.000000 0.000000 0.000000 0.000002 0.000029 0.000000 26 C 0.000002 0.000000 0.000000 0.000000 -0.000326 0.000000 27 H -0.005869 -0.036569 0.003607 -0.000200 0.000039 0.005899 28 H -0.000200 0.003607 -0.036569 -0.005869 0.000024 0.000002 29 H 0.000000 0.000000 0.000000 -0.000004 0.000015 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000139 0.000001 31 H 0.000000 0.000015 0.000139 -0.000004 0.000000 0.000000 32 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 33 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 34 H -0.000004 0.000139 0.000015 0.000000 0.000000 0.000001 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 7 8 9 10 11 12 1 C -0.069585 0.013173 0.013173 0.000042 0.005865 -0.069585 2 C 0.425641 -0.030093 0.000022 -0.000014 -0.000231 0.005961 3 C -0.030093 0.425641 0.005961 -0.000231 -0.000014 0.000022 4 C 0.013173 -0.069585 -0.069585 0.005865 0.000042 0.013173 5 C 0.005961 0.000022 -0.030094 -0.025014 -0.013846 0.425641 6 H -0.005961 -0.000201 -0.000201 0.000026 0.000041 -0.005961 7 C 5.208932 -0.090200 -0.000005 0.000000 0.000002 -0.000206 8 C -0.090200 5.208929 -0.000206 0.000002 0.000000 -0.000005 9 C -0.000005 -0.000206 5.208929 0.468945 -0.032906 -0.090200 10 C 0.000000 0.000002 0.468945 4.745596 0.488291 -0.032906 11 C 0.000002 0.000000 -0.032906 0.488291 4.745594 0.468946 12 C -0.000206 -0.000005 -0.090200 -0.032906 0.468946 5.208930 13 C 0.000022 0.005961 0.425641 -0.013846 -0.025014 -0.030093 14 H -0.000201 -0.005961 -0.005961 0.000041 0.000026 -0.000201 15 H 0.000000 -0.000003 0.366343 -0.036157 0.003704 0.000638 16 C 0.000000 0.000000 -0.073110 0.456341 -0.035821 0.012405 17 C 0.000000 0.000000 0.012405 -0.035822 0.456342 -0.073110 18 H -0.000003 0.000000 0.000638 0.003704 -0.036158 0.366343 19 C -0.032906 0.468945 0.000002 0.000000 0.000000 0.000000 20 C 0.468946 -0.032905 0.000000 0.000000 0.000000 0.000002 21 C 0.012405 -0.073109 0.000000 0.000000 0.000000 0.000000 22 C -0.000429 0.006752 0.000000 0.000000 0.000000 0.000000 23 C 0.006752 -0.000429 0.000000 0.000000 0.000000 0.000000 24 C -0.073110 0.012405 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.006752 -0.023590 -0.031247 -0.000429 26 C 0.000000 0.000000 -0.000429 -0.031247 -0.023590 0.006752 27 H 0.366342 0.000638 0.000000 0.000000 0.000000 -0.000003 28 H 0.000638 0.366343 -0.000003 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.006604 -0.038800 0.003970 -0.000178 30 H 0.000000 0.000000 -0.000178 0.003970 -0.038800 -0.006604 31 H -0.000178 -0.006604 0.000000 0.000000 0.000000 0.000000 32 H 0.000010 -0.000195 0.000000 0.000000 0.000000 0.000000 33 H -0.000195 0.000010 0.000000 0.000000 0.000000 0.000000 34 H -0.006604 -0.000178 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.000195 0.002631 0.000926 0.000010 36 H 0.000000 0.000000 0.000010 0.000926 0.002631 -0.000195 13 14 15 16 17 18 1 C -0.031109 0.000625 -0.000200 -0.000004 -0.000205 -0.005869 2 C -0.024696 0.003640 0.000024 0.000000 0.000001 0.000039 3 C -0.014441 -0.035725 0.000039 0.000001 0.000000 0.000024 4 C 0.446942 0.365621 -0.005869 -0.000205 -0.000004 -0.000200 5 C 0.475942 0.003640 0.003607 0.000051 0.006468 -0.036569 6 H 0.003640 0.000022 0.000002 0.000000 -0.000003 0.005899 7 C 0.000022 -0.000201 0.000000 0.000000 0.000000 -0.000003 8 C 0.005961 -0.005961 -0.000003 0.000000 0.000000 0.000000 9 C 0.425641 -0.005961 0.366343 -0.073110 0.012405 0.000638 10 C -0.013846 0.000041 -0.036157 0.456341 -0.035822 0.003704 11 C -0.025014 0.000026 0.003704 -0.035821 0.456342 -0.036158 12 C -0.030093 -0.000201 0.000638 0.012405 -0.073110 0.366343 13 C 4.772787 -0.035725 -0.036569 0.006468 0.000051 0.003607 14 H -0.035725 0.571945 0.005899 -0.000003 0.000000 0.000002 15 H -0.036569 0.005899 0.572849 -0.006285 -0.000198 0.000022 16 C 0.006468 -0.000003 -0.006285 4.965862 -0.055926 -0.000198 17 C 0.000051 0.000000 -0.000198 -0.055926 4.965862 -0.006285 18 H 0.003607 0.000002 0.000022 -0.000198 -0.006285 0.572849 19 C -0.000231 0.000041 0.000000 0.000000 0.000000 0.000000 20 C -0.000014 0.000026 0.000000 0.000000 0.000000 0.000000 21 C 0.000001 -0.000003 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C -0.000326 0.000000 0.000125 0.557576 -0.036159 0.000023 26 C 0.000029 0.000000 0.000023 -0.036159 0.557576 0.000125 27 H 0.000024 0.000002 0.000000 0.000000 0.000000 0.000001 28 H 0.000039 0.005899 0.000001 0.000000 0.000000 0.000000 29 H 0.000139 0.000001 0.005712 0.374581 0.000462 0.000002 30 H 0.000015 0.000000 0.000002 0.000462 0.374581 0.005712 31 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000004 0.000000 -0.000012 -0.031358 0.003712 0.000000 36 H 0.000000 0.000000 0.000000 0.003712 -0.031358 -0.000012 19 20 21 22 23 24 1 C 0.000042 0.005865 -0.000004 0.000000 0.000002 -0.000205 2 C -0.025014 -0.013845 0.000051 0.000029 -0.000326 0.006468 3 C -0.013846 -0.025014 0.006468 -0.000326 0.000029 0.000051 4 C 0.005865 0.000042 -0.000205 0.000002 0.000000 -0.000004 5 C -0.000014 -0.000231 0.000000 0.000000 0.000000 0.000001 6 H 0.000026 0.000041 0.000000 0.000000 0.000000 -0.000003 7 C -0.032906 0.468946 0.012405 -0.000429 0.006752 -0.073110 8 C 0.468945 -0.032905 -0.073109 0.006752 -0.000429 0.012405 9 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 13 C -0.000231 -0.000014 0.000001 0.000000 0.000000 0.000000 14 H 0.000041 0.000026 -0.000003 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.745605 0.488287 0.456342 -0.023589 -0.031247 -0.035820 20 C 0.488287 4.745592 -0.035822 -0.031246 -0.023591 0.456343 21 C 0.456342 -0.035822 4.965860 0.557575 -0.036160 -0.055927 22 C -0.023589 -0.031246 0.557575 4.886289 0.477561 -0.036158 23 C -0.031247 -0.023591 -0.036160 0.477561 4.886284 0.557577 24 C -0.035820 0.456343 -0.055927 -0.036158 0.557577 4.965863 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.003704 -0.036157 -0.000198 0.000023 0.000125 -0.006285 28 H -0.036158 0.003704 -0.006285 0.000125 0.000023 -0.000198 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.038801 0.003970 0.374582 -0.038715 0.004073 0.000462 32 H 0.002631 0.000926 -0.031358 0.375531 -0.037372 0.003712 33 H 0.000926 0.002631 0.003712 -0.037372 0.375533 -0.031358 34 H 0.003970 -0.038801 0.000462 0.004073 -0.038715 0.374580 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000002 -0.005869 -0.000200 0.000000 -0.000004 2 C 0.000000 0.000000 -0.036569 0.003607 0.000000 0.000000 3 C 0.000000 0.000000 0.003607 -0.036569 0.000000 0.000000 4 C 0.000002 0.000000 -0.000200 -0.005869 -0.000004 0.000000 5 C 0.000029 -0.000326 0.000039 0.000024 0.000015 0.000139 6 H 0.000000 0.000000 0.005899 0.000002 0.000000 0.000001 7 C 0.000000 0.000000 0.366342 0.000638 0.000000 0.000000 8 C 0.000000 0.000000 0.000638 0.366343 0.000000 0.000000 9 C 0.006752 -0.000429 0.000000 -0.000003 -0.006604 -0.000178 10 C -0.023590 -0.031247 0.000000 0.000000 -0.038800 0.003970 11 C -0.031247 -0.023590 0.000000 0.000000 0.003970 -0.038800 12 C -0.000429 0.006752 -0.000003 0.000000 -0.000178 -0.006604 13 C -0.000326 0.000029 0.000024 0.000039 0.000139 0.000015 14 H 0.000000 0.000000 0.000002 0.005899 0.000001 0.000000 15 H 0.000125 0.000023 0.000000 0.000001 0.005712 0.000002 16 C 0.557576 -0.036159 0.000000 0.000000 0.374581 0.000462 17 C -0.036159 0.557576 0.000000 0.000000 0.000462 0.374581 18 H 0.000023 0.000125 0.000001 0.000000 0.000002 0.005712 19 C 0.000000 0.000000 0.003704 -0.036158 0.000000 0.000000 20 C 0.000000 0.000000 -0.036157 0.003704 0.000000 0.000000 21 C 0.000000 0.000000 -0.000198 -0.006285 0.000000 0.000000 22 C 0.000000 0.000000 0.000023 0.000125 0.000000 0.000000 23 C 0.000000 0.000000 0.000125 0.000023 0.000000 0.000000 24 C 0.000000 0.000000 -0.006285 -0.000198 0.000000 0.000000 25 C 4.886288 0.477560 0.000000 0.000000 -0.038716 0.004073 26 C 0.477560 4.886288 0.000000 0.000000 0.004073 -0.038716 27 H 0.000000 0.000000 0.572850 0.000022 0.000000 0.000000 28 H 0.000000 0.000000 0.000022 0.572850 0.000000 0.000000 29 H -0.038716 0.004073 0.000000 0.000000 0.573598 0.000018 30 H 0.004073 -0.038716 0.000000 0.000000 0.000018 0.573598 31 H 0.000000 0.000000 0.000002 0.005712 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000 33 H 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.005712 0.000002 0.000000 0.000000 35 H 0.375532 -0.037372 0.000000 0.000000 -0.005044 -0.000173 36 H -0.037372 0.375532 0.000000 0.000000 -0.000173 -0.005044 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 2 C 0.000015 0.000000 0.000004 0.000139 0.000000 0.000000 3 C 0.000139 0.000004 0.000000 0.000015 0.000000 0.000000 4 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 6 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C -0.000178 0.000010 -0.000195 -0.006604 0.000000 0.000000 8 C -0.006604 -0.000195 0.000010 -0.000178 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 -0.000195 0.000010 10 C 0.000000 0.000000 0.000000 0.000000 0.002631 0.000926 11 C 0.000000 0.000000 0.000000 0.000000 0.000926 0.002631 12 C 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000195 13 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 -0.000012 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.031358 0.003712 17 C 0.000000 0.000000 0.000000 0.000000 0.003712 -0.031358 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 19 C -0.038801 0.002631 0.000926 0.003970 0.000000 0.000000 20 C 0.003970 0.000926 0.002631 -0.038801 0.000000 0.000000 21 C 0.374582 -0.031358 0.003712 0.000462 0.000000 0.000000 22 C -0.038715 0.375531 -0.037372 0.004073 0.000000 0.000000 23 C 0.004073 -0.037372 0.375533 -0.038715 0.000000 0.000000 24 C 0.000462 0.003712 -0.031358 0.374580 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.375532 -0.037372 26 C 0.000000 0.000000 0.000000 0.000000 -0.037372 0.375532 27 H 0.000002 0.000000 -0.000012 0.005712 0.000000 0.000000 28 H 0.005712 -0.000012 0.000000 0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.005044 -0.000173 30 H 0.000000 0.000000 0.000000 0.000000 -0.000173 -0.005044 31 H 0.573597 -0.005044 -0.000173 0.000018 0.000000 0.000000 32 H -0.005044 0.566770 -0.004310 -0.000173 0.000000 0.000000 33 H -0.000173 -0.004310 0.566768 -0.005044 0.000000 0.000000 34 H 0.000018 -0.000173 -0.005044 0.573600 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.566770 -0.004310 36 H 0.000000 0.000000 0.000000 0.000000 -0.004310 0.566770 Mulliken atomic charges: 1 1 C -0.199285 2 C 0.070755 3 C 0.070753 4 C -0.199285 5 C 0.070754 6 H 0.126350 7 C -0.199148 8 C -0.199147 9 C -0.199145 10 C 0.061244 11 C 0.061246 12 C -0.199147 13 C 0.070752 14 H 0.126350 15 H 0.126304 16 C -0.138391 17 C -0.138391 18 H 0.126304 19 C 0.061239 20 C 0.061251 21 C -0.138388 22 C -0.140125 23 C -0.140119 24 C -0.138395 25 C -0.140122 26 C -0.140122 27 H 0.126304 28 H 0.126304 29 H 0.126946 30 H 0.126946 31 H 0.126946 32 H 0.128879 33 H 0.128880 34 H 0.126944 35 H 0.128879 36 H 0.128879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072935 2 C 0.070755 3 C 0.070753 4 C -0.072936 5 C 0.070754 7 C -0.072844 8 C -0.072843 9 C -0.072841 10 C 0.061244 11 C 0.061246 12 C -0.072843 13 C 0.070752 16 C -0.011445 17 C -0.011445 19 C 0.061239 20 C 0.061251 21 C -0.011442 22 C -0.011245 23 C -0.011239 24 C -0.011450 25 C -0.011243 26 C -0.011243 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9264.2276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.1706 YY= -107.5424 ZZ= -133.7599 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3204 YY= 7.9486 ZZ= -18.2689 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10100.0130 YYYY= -1077.2419 ZZZZ= -139.3698 XXXY= -0.0023 XXXZ= 0.0000 YYYX= -0.0019 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1903.7074 XXZZ= -2151.9095 YYZZ= -246.8770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0012 N-N= 1.496173328838D+03 E-N=-4.952058390259D+03 KE= 8.383982282795D+02 Symmetry A' KE= 8.150918748691D+02 Symmetry A" KE= 2.330635341040D+01 Leave Link 601 at Tue Apr 29 06:44:16 2014, MaxMem= 67108864 cpu: 2.3 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C22H14\LMC\29-Apr-2014\0\\# PBE1PBE TD(NStates=15) 6-31G** geom=allcheck guess=read\\Pentaceno MP2 |4-31G**\\0,1\C,0,-0.0035971174,0.,-0.002160923\C,0,-0.015772296,0.,1. 3986755734\C,0,1.2491173933,0.,2.1175985678\C,0,2.4464646058,0.,1.3903 765669\C,0,1.1937495688,0.,-0.7293830166\H,0,-0.9473408837,0.,-0.53855 63176\C,0,-1.2151968369,0.,2.1341513435\C,0,1.2309159528,0.,3.52444454 85\C,0,3.658065957,0.,-0.7459343247\C,0,3.6628436681,0.,-2.1387281097\ C,0,2.4061734639,0.,-2.8529803868\C,0,1.2119529273,0.,-2.136227978\C,0 ,2.4586390909,0.,-0.010459863\H,0,3.3902086048,0.,1.9267711594\H,0,4.6 028813742,0.,-0.211511331\C,0,4.8757885525,0.,-2.8896343493\C,0,2.4307 168024,0.,-4.2793365845\H,0,0.2693558716,0.,-2.6745548517\C,0,0.036697 7,0.,4.241200896\C,0,-1.2199816265,0.,3.5269440588\C,0,0.0121598839,0. ,5.6675575232\C,0,-1.1744044141,0.,6.3492768793\C,0,-2.4115050076,0.,5 .6461551611\C,0,-2.4329147528,0.,4.2778665222\C,0,4.8543830314,0.,-4.2 579245995\C,0,3.6172824858,0.,-4.9610536289\H,0,-2.1600143489,0.,1.599 7311823\H,0,2.1735152566,0.,4.0627667556\H,0,5.8174752223,0.,-2.353467 8128\H,0,1.4882212837,0.,-4.8140799101\H,0,0.9546593123,0.,6.202292380 7\H,0,-1.1771486202,0.,7.4313187537\H,0,-3.339768642,0.,6.2021644664\H ,0,-3.3745997818,0.,3.741694794\H,0,5.7826515374,0.,-4.8139263024\H,0, 3.620026165,0.,-6.0430946521\\Version=EM64L-G09RevA.01\State=1-A'\HF=- 845.825462\RMSD=4.754e-09\PG=CS [SG(C22H14)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 3 hours 0 minutes 33.7 seconds. File lengths (MBytes): RWF= 525 Int= 0 D2E= 0 Chk= 92 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 06:44:17 2014.