Entering Gaussian System, Link 0=g09 Input=009-pentaceno-HSEH1PBE.com Output=009-pentaceno-HSEH1PBE.log Initial command: /home/tcc/bin/g09/l1.exe /home/tcc/tests/sf/Gau-25559.inp -scrdir=/home/tcc/tests/sf/ Entering Link 1 = /home/tcc/bin/g09/l1.exe PID= 25561. 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. 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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 30-Nov-2015 ****************************************** %rwf=009-pentaceno-HSEH1PBE %NoSave %chk=009-pentaceno-HSEH1PBE %nproc=4 Will use up to 4 processors via shared memory. %mem=1GB ---------------------- # 4-31g** HSEH1PBE opt ---------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=2,16=1,25=1,30=1,71=1,74=-51/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=2,16=1,25=1,30=1,71=1,74=-51/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- pentaceno HSEH1PBE|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-06 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 2 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= 1009 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= 1009 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -845.063339788 A.U. after 14 cycles Convg = 0.8338D-08 -V/T = 2.0146 ********************************************************************** 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 -- -10.22222 -10.22221 -10.22181 -10.22178 -10.22169 Alpha occ. eigenvalues -- -10.22166 -10.22129 -10.22126 -10.21525 -10.21523 Alpha occ. eigenvalues -- -10.21509 -10.21509 -10.21507 -10.21507 -10.21453 Alpha occ. eigenvalues -- -10.21451 -10.21442 -10.21441 -10.21370 -10.21369 Alpha occ. eigenvalues -- -10.21342 -10.21340 -0.89716 -0.88106 -0.85680 Alpha occ. eigenvalues -- -0.82415 -0.79580 -0.78503 -0.78061 -0.75639 Alpha occ. eigenvalues -- -0.74086 -0.72415 -0.68717 -0.66698 -0.61951 Alpha occ. eigenvalues -- -0.61724 -0.60690 -0.59447 -0.58683 -0.56530 Alpha occ. eigenvalues -- -0.51720 -0.51647 -0.51037 -0.48622 -0.47383 Alpha occ. eigenvalues -- -0.45809 -0.44980 -0.44634 -0.44426 -0.42632 Alpha occ. eigenvalues -- -0.41820 -0.41248 -0.40592 -0.40436 -0.40382 Alpha occ. eigenvalues -- -0.39072 -0.38780 -0.38672 -0.36962 -0.35705 Alpha occ. eigenvalues -- -0.34614 -0.34281 -0.32517 -0.31990 -0.31947 Alpha occ. eigenvalues -- -0.31761 -0.30205 -0.28254 -0.27216 -0.25114 Alpha occ. eigenvalues -- -0.23152 -0.20981 -0.16366 Alpha virt. eigenvalues -- -0.09396 -0.04218 -0.01979 0.00305 0.02951 Alpha virt. eigenvalues -- 0.03183 0.04322 0.09257 0.09362 0.09413 Alpha virt. eigenvalues -- 0.09767 0.11552 0.11750 0.12746 0.14254 Alpha virt. eigenvalues -- 0.14953 0.15411 0.16860 0.16917 0.17735 Alpha virt. eigenvalues -- 0.17744 0.18594 0.20167 0.21865 0.22377 Alpha virt. eigenvalues -- 0.22864 0.24758 0.25487 0.27304 0.27707 Alpha virt. eigenvalues -- 0.29675 0.30951 0.31144 0.31398 0.33020 Alpha virt. eigenvalues -- 0.33060 0.33707 0.35219 0.37541 0.40987 Alpha virt. eigenvalues -- 0.43464 0.45351 0.46380 0.50484 0.51190 Alpha virt. eigenvalues -- 0.51408 0.52906 0.53113 0.54789 0.56426 Alpha virt. eigenvalues -- 0.56669 0.57426 0.57921 0.58510 0.58517 Alpha virt. eigenvalues -- 0.59480 0.60353 0.61866 0.61912 0.62073 Alpha virt. eigenvalues -- 0.62902 0.63006 0.63028 0.63848 0.63873 Alpha virt. eigenvalues -- 0.64225 0.64653 0.64861 0.65433 0.65495 Alpha virt. eigenvalues -- 0.65649 0.66294 0.66347 0.66678 0.67487 Alpha virt. eigenvalues -- 0.67563 0.67840 0.70051 0.70319 0.70805 Alpha virt. eigenvalues -- 0.71588 0.73797 0.75313 0.76426 0.77502 Alpha virt. eigenvalues -- 0.82069 0.82482 0.82613 0.84053 0.84366 Alpha virt. eigenvalues -- 0.84753 0.84880 0.85689 0.85701 0.85978 Alpha virt. eigenvalues -- 0.86074 0.86528 0.86734 0.86808 0.87472 Alpha virt. eigenvalues -- 0.88269 0.90928 0.93014 0.93567 0.93902 Alpha virt. eigenvalues -- 0.93936 1.00398 1.00524 1.02684 1.02972 Alpha virt. eigenvalues -- 1.03626 1.04373 1.05157 1.07023 1.07969 Alpha virt. eigenvalues -- 1.08387 1.10435 1.11389 1.11424 1.13199 Alpha virt. eigenvalues -- 1.13250 1.15754 1.17129 1.21120 1.21128 Alpha virt. eigenvalues -- 1.21211 1.21370 1.22060 1.23372 1.23960 Alpha virt. eigenvalues -- 1.24548 1.24777 1.25056 1.27078 1.27551 Alpha virt. eigenvalues -- 1.27943 1.30965 1.31978 1.33038 1.34025 Alpha virt. eigenvalues -- 1.34594 1.34616 1.34934 1.35403 1.35459 Alpha virt. eigenvalues -- 1.38178 1.39916 1.40816 1.40825 1.40893 Alpha virt. eigenvalues -- 1.42269 1.43287 1.44872 1.47781 1.47849 Alpha virt. eigenvalues -- 1.50724 1.54010 1.55382 1.59382 1.59860 Alpha virt. eigenvalues -- 1.61751 1.63960 1.65480 1.66442 1.66838 Alpha virt. eigenvalues -- 1.67550 1.74358 1.75116 1.75564 1.77717 Alpha virt. eigenvalues -- 1.77792 1.78823 1.81697 1.82798 1.83410 Alpha virt. eigenvalues -- 1.83464 1.83974 1.84102 1.86100 1.88406 Alpha virt. eigenvalues -- 1.88557 1.88578 1.89337 1.89788 1.91443 Alpha virt. eigenvalues -- 1.91949 1.92308 1.93432 1.94103 1.95663 Alpha virt. eigenvalues -- 1.96353 1.96845 1.99725 2.01029 2.01068 Alpha virt. eigenvalues -- 2.01427 2.02604 2.02723 2.03907 2.05315 Alpha virt. eigenvalues -- 2.05900 2.06937 2.07837 2.08814 2.11200 Alpha virt. eigenvalues -- 2.11657 2.14697 2.14858 2.16535 2.20170 Alpha virt. eigenvalues -- 2.21317 2.22750 2.23162 2.23187 2.24899 Alpha virt. eigenvalues -- 2.28552 2.28761 2.29183 2.29692 2.30234 Alpha virt. eigenvalues -- 2.30533 2.31174 2.34099 2.35574 2.37420 Alpha virt. eigenvalues -- 2.37431 2.37545 2.38322 2.39990 2.40348 Alpha virt. eigenvalues -- 2.40757 2.41267 2.42092 2.45579 2.46277 Alpha virt. eigenvalues -- 2.47622 2.48574 2.49010 2.50761 2.51722 Alpha virt. eigenvalues -- 2.52326 2.53115 2.53508 2.55572 2.56552 Alpha virt. eigenvalues -- 2.57513 2.60027 2.60454 2.61242 2.62439 Alpha virt. eigenvalues -- 2.62465 2.63078 2.63122 2.63125 2.64307 Alpha virt. eigenvalues -- 2.64450 2.67804 2.68246 2.70228 2.71433 Alpha virt. eigenvalues -- 2.72161 2.72534 2.75293 2.75827 2.76405 Alpha virt. eigenvalues -- 2.77793 2.78921 2.83829 2.85125 2.86418 Alpha virt. eigenvalues -- 2.88664 2.91085 2.93305 2.93421 2.94034 Alpha virt. eigenvalues -- 2.94864 2.99106 2.99892 3.05205 3.06471 Alpha virt. eigenvalues -- 3.10399 3.11622 3.11735 3.17718 3.18729 Alpha virt. eigenvalues -- 3.22346 3.22365 3.25844 3.25991 3.27731 Alpha virt. eigenvalues -- 3.27948 3.33581 3.35755 3.36392 3.39701 Alpha virt. eigenvalues -- 3.42950 3.43529 3.44720 3.47684 3.48060 Alpha virt. eigenvalues -- 3.57375 3.70909 3.79186 3.86480 3.87390 Alpha virt. eigenvalues -- 3.96645 3.96725 3.97366 3.98752 4.01683 Alpha virt. eigenvalues -- 4.01949 4.02459 4.02496 4.04125 4.07085 Alpha virt. eigenvalues -- 4.11515 4.15876 4.23207 4.27938 4.31712 Alpha virt. eigenvalues -- 4.36767 4.39571 4.45046 4.51197 4.67797 Alpha virt. eigenvalues -- 4.83510 4.95285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044894 0.491219 -0.042070 -0.051363 0.491228 0.376678 2 C 0.491219 4.759197 0.487765 -0.042067 -0.034762 -0.035806 3 C -0.042070 0.487765 4.759130 0.491231 -0.019042 0.003510 4 C -0.051363 -0.042067 0.491231 5.044890 -0.042067 0.000272 5 C 0.491228 -0.034762 -0.019042 -0.042067 4.759182 -0.035809 6 H 0.376678 -0.035806 0.003510 0.000272 -0.035809 0.571884 7 C -0.055039 0.461328 -0.040070 0.006967 0.003648 -0.005419 8 C 0.006967 -0.040074 0.461337 -0.055041 0.000134 -0.000131 9 C 0.006968 0.000134 0.003648 -0.055048 -0.040074 -0.000131 10 C 0.000133 -0.000003 -0.000129 0.003668 -0.019055 0.000014 11 C 0.003668 -0.000129 -0.000003 0.000132 -0.034146 0.000062 12 C -0.055038 0.003648 0.000134 0.006965 0.461321 -0.005419 13 C -0.042063 -0.019041 -0.034757 0.491246 0.487757 0.003510 14 H 0.000272 0.003510 -0.035806 0.376677 0.003510 0.000016 15 H -0.000129 0.000012 0.000053 -0.005206 0.003409 0.000002 16 C -0.000002 0.000000 0.000001 -0.000104 0.000121 0.000000 17 C -0.000104 0.000001 0.000000 -0.000002 0.003888 -0.000005 18 H -0.005206 0.000053 0.000012 -0.000129 -0.036404 0.005358 19 C 0.000133 -0.019057 -0.034149 0.003668 -0.000003 0.000014 20 C 0.003670 -0.034173 -0.019062 0.000133 -0.000129 0.000062 21 C -0.000002 0.000121 0.003889 -0.000104 0.000000 0.000000 22 C 0.000000 0.000014 -0.000164 0.000001 0.000000 0.000000 23 C 0.000001 -0.000165 0.000014 0.000000 0.000000 0.000000 24 C -0.000104 0.003893 0.000122 -0.000001 0.000001 -0.000005 25 C 0.000000 0.000000 0.000000 0.000001 0.000014 0.000000 26 C 0.000001 0.000000 0.000000 0.000000 -0.000165 0.000000 27 H -0.005204 -0.036401 0.003408 -0.000129 0.000053 0.005357 28 H -0.000129 0.003408 -0.036398 -0.005204 0.000012 0.000002 29 H 0.000000 0.000000 0.000000 -0.000004 0.000007 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000081 0.000001 31 H 0.000000 0.000007 0.000081 -0.000004 0.000000 0.000000 32 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 33 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 34 H -0.000004 0.000082 0.000007 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 0.000002 0.000000 7 8 9 10 11 12 1 C -0.055039 0.006967 0.006968 0.000133 0.003668 -0.055038 2 C 0.461328 -0.040074 0.000134 -0.000003 -0.000129 0.003648 3 C -0.040070 0.461337 0.003648 -0.000129 -0.000003 0.000134 4 C 0.006967 -0.055041 -0.055048 0.003668 0.000132 0.006965 5 C 0.003648 0.000134 -0.040074 -0.019055 -0.034146 0.461321 6 H -0.005419 -0.000131 -0.000131 0.000014 0.000062 -0.005419 7 C 5.046892 -0.051654 -0.000002 0.000000 0.000001 -0.000102 8 C -0.051654 5.046995 -0.000102 0.000001 0.000000 -0.000002 9 C -0.000002 -0.000102 5.046943 0.520812 -0.043205 -0.051642 10 C 0.000000 0.000001 0.520812 4.747512 0.486192 -0.043214 11 C 0.000001 0.000000 -0.043205 0.486192 4.747532 0.520800 12 C -0.000102 -0.000002 -0.051642 -0.043214 0.520800 5.046940 13 C 0.000134 0.003647 0.461344 -0.034153 -0.019052 -0.040069 14 H -0.000131 -0.005418 -0.005418 0.000062 0.000014 -0.000131 15 H 0.000000 -0.000005 0.376779 -0.035814 0.003603 0.000262 16 C 0.000000 0.000000 -0.057564 0.457878 -0.039695 0.006759 17 C 0.000000 0.000000 0.006759 -0.039692 0.457869 -0.057568 18 H -0.000005 0.000000 0.000262 0.003602 -0.035805 0.376786 19 C -0.043209 0.520829 0.000001 0.000000 0.000000 0.000000 20 C 0.520782 -0.043238 0.000000 0.000000 0.000000 0.000001 21 C 0.006765 -0.057585 0.000000 0.000000 0.000000 0.000000 22 C -0.000072 0.004084 0.000000 0.000000 0.000000 0.000000 23 C 0.004085 -0.000075 0.000000 0.000000 0.000000 0.000000 24 C -0.057571 0.006755 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.004083 -0.037534 -0.023183 -0.000074 26 C 0.000000 0.000000 -0.000074 -0.023183 -0.037534 0.004083 27 H 0.376805 0.000262 0.000000 0.000000 0.000000 -0.000005 28 H 0.000262 0.376784 -0.000005 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.005373 -0.039324 0.003476 -0.000118 30 H 0.000000 0.000000 -0.000118 0.003476 -0.039325 -0.005373 31 H -0.000118 -0.005372 0.000000 0.000000 0.000000 0.000000 32 H 0.000005 -0.000128 0.000000 0.000000 0.000000 0.000000 33 H -0.000128 0.000005 0.000000 0.000000 0.000000 0.000000 34 H -0.005372 -0.000118 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.000128 0.003168 0.000404 0.000005 36 H 0.000000 0.000000 0.000005 0.000404 0.003168 -0.000128 13 14 15 16 17 18 1 C -0.042063 0.000272 -0.000129 -0.000002 -0.000104 -0.005206 2 C -0.019041 0.003510 0.000012 0.000000 0.000001 0.000053 3 C -0.034757 -0.035806 0.000053 0.000001 0.000000 0.000012 4 C 0.491246 0.376677 -0.005206 -0.000104 -0.000002 -0.000129 5 C 0.487757 0.003510 0.003409 0.000121 0.003888 -0.036404 6 H 0.003510 0.000016 0.000002 0.000000 -0.000005 0.005358 7 C 0.000134 -0.000131 0.000000 0.000000 0.000000 -0.000005 8 C 0.003647 -0.005418 -0.000005 0.000000 0.000000 0.000000 9 C 0.461344 -0.005418 0.376779 -0.057564 0.006759 0.000262 10 C -0.034153 0.000062 -0.035814 0.457878 -0.039692 0.003602 11 C -0.019052 0.000014 0.003603 -0.039695 0.457869 -0.035805 12 C -0.040069 -0.000131 0.000262 0.006759 -0.057568 0.376786 13 C 4.759072 -0.035806 -0.036405 0.003889 0.000121 0.003408 14 H -0.035806 0.571879 0.005358 -0.000005 0.000000 0.000002 15 H -0.036405 0.005358 0.572379 -0.005657 -0.000128 0.000016 16 C 0.003889 -0.000005 -0.005657 4.906297 -0.036733 -0.000128 17 C 0.000121 0.000000 -0.000128 -0.036733 4.906298 -0.005654 18 H 0.003408 0.000002 0.000016 -0.000128 -0.005654 0.572351 19 C -0.000129 0.000062 0.000000 0.000000 0.000000 0.000000 20 C -0.000003 0.000014 0.000000 0.000000 0.000000 0.000000 21 C 0.000001 -0.000005 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 -0.000165 0.000000 0.000105 0.578613 -0.044146 0.000012 26 C 0.000014 0.000000 0.000012 -0.044146 0.578615 0.000104 27 H 0.000012 0.000002 0.000000 0.000000 0.000000 0.000001 28 H 0.000053 0.005357 0.000001 0.000000 0.000000 0.000000 29 H 0.000081 0.000001 0.005323 0.382203 0.000166 0.000002 30 H 0.000007 0.000000 0.000002 0.000166 0.382205 0.005321 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 0.000002 0.000000 -0.000011 -0.032913 0.003693 0.000000 36 H 0.000000 0.000000 0.000000 0.003693 -0.032913 -0.000011 19 20 21 22 23 24 1 C 0.000133 0.003670 -0.000002 0.000000 0.000001 -0.000104 2 C -0.019057 -0.034173 0.000121 0.000014 -0.000165 0.003893 3 C -0.034149 -0.019062 0.003889 -0.000164 0.000014 0.000122 4 C 0.003668 0.000133 -0.000104 0.000001 0.000000 -0.000001 5 C -0.000003 -0.000129 0.000000 0.000000 0.000000 0.000001 6 H 0.000014 0.000062 0.000000 0.000000 0.000000 -0.000005 7 C -0.043209 0.520782 0.006765 -0.000072 0.004085 -0.057571 8 C 0.520829 -0.043238 -0.057585 0.004084 -0.000075 0.006755 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 -0.000129 -0.000003 0.000001 0.000000 0.000000 0.000000 14 H 0.000062 0.000014 -0.000005 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 4.747193 0.486409 0.457845 -0.037556 -0.023172 -0.039701 20 C 0.486409 4.747615 -0.039706 -0.023202 -0.037534 0.457775 21 C 0.457845 -0.039706 4.906294 0.578656 -0.044112 -0.036710 22 C -0.037556 -0.023202 0.578656 4.871720 0.464822 -0.044150 23 C -0.023172 -0.037534 -0.044112 0.464822 4.871794 0.578600 24 C -0.039701 0.457775 -0.036710 -0.044150 0.578600 4.906275 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 0.003602 -0.035818 -0.000128 0.000012 0.000106 -0.005664 28 H -0.035796 0.003604 -0.005655 0.000104 0.000012 -0.000128 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 -0.039320 0.003480 0.382193 -0.036096 0.003910 0.000167 32 H 0.003169 0.000404 -0.032914 0.383436 -0.037779 0.003690 33 H 0.000405 0.003170 0.003690 -0.037775 0.383409 -0.032916 34 H 0.003468 -0.039294 0.000165 0.003909 -0.036092 0.382244 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 -0.005204 -0.000129 0.000000 -0.000004 2 C 0.000000 0.000000 -0.036401 0.003408 0.000000 0.000000 3 C 0.000000 0.000000 0.003408 -0.036398 0.000000 0.000000 4 C 0.000001 0.000000 -0.000129 -0.005204 -0.000004 0.000000 5 C 0.000014 -0.000165 0.000053 0.000012 0.000007 0.000081 6 H 0.000000 0.000000 0.005357 0.000002 0.000000 0.000001 7 C 0.000000 0.000000 0.376805 0.000262 0.000000 0.000000 8 C 0.000000 0.000000 0.000262 0.376784 0.000000 0.000000 9 C 0.004083 -0.000074 0.000000 -0.000005 -0.005373 -0.000118 10 C -0.037534 -0.023183 0.000000 0.000000 -0.039324 0.003476 11 C -0.023183 -0.037534 0.000000 0.000000 0.003476 -0.039325 12 C -0.000074 0.004083 -0.000005 0.000000 -0.000118 -0.005373 13 C -0.000165 0.000014 0.000012 0.000053 0.000081 0.000007 14 H 0.000000 0.000000 0.000002 0.005357 0.000001 0.000000 15 H 0.000105 0.000012 0.000000 0.000001 0.005323 0.000002 16 C 0.578613 -0.044146 0.000000 0.000000 0.382203 0.000166 17 C -0.044146 0.578615 0.000000 0.000000 0.000166 0.382205 18 H 0.000012 0.000104 0.000001 0.000000 0.000002 0.005321 19 C 0.000000 0.000000 0.003602 -0.035796 0.000000 0.000000 20 C 0.000000 0.000000 -0.035818 0.003604 0.000000 0.000000 21 C 0.000000 0.000000 -0.000128 -0.005655 0.000000 0.000000 22 C 0.000000 0.000000 0.000012 0.000104 0.000000 0.000000 23 C 0.000000 0.000000 0.000106 0.000012 0.000000 0.000000 24 C 0.000000 0.000000 -0.005664 -0.000128 0.000000 0.000000 25 C 4.871637 0.464918 0.000000 0.000000 -0.036092 0.003911 26 C 0.464918 4.871636 0.000000 0.000000 0.003911 -0.036093 27 H 0.000000 0.000000 0.572356 0.000016 0.000000 0.000000 28 H 0.000000 0.000000 0.000016 0.572331 0.000000 0.000000 29 H -0.036092 0.003911 0.000000 0.000000 0.574162 0.000014 30 H 0.003911 -0.036093 0.000000 0.000000 0.000014 0.574165 31 H 0.000000 0.000000 0.000002 0.005322 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000 33 H 0.000000 0.000000 -0.000011 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.005319 0.000002 0.000000 0.000000 35 H 0.383431 -0.037786 0.000000 0.000000 -0.005627 -0.000142 36 H -0.037787 0.383431 0.000000 0.000000 -0.000142 -0.005627 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 0.000002 0.000082 0.000000 0.000000 3 C 0.000081 0.000002 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 0.000002 6 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C -0.000118 0.000005 -0.000128 -0.005372 0.000000 0.000000 8 C -0.005372 -0.000128 0.000005 -0.000118 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 -0.000128 0.000005 10 C 0.000000 0.000000 0.000000 0.000000 0.003168 0.000404 11 C 0.000000 0.000000 0.000000 0.000000 0.000404 0.003168 12 C 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000128 13 C 0.000000 0.000000 0.000000 0.000000 0.000002 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 -0.000011 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.032913 0.003693 17 C 0.000000 0.000000 0.000000 0.000000 0.003693 -0.032913 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 19 C -0.039320 0.003169 0.000405 0.003468 0.000000 0.000000 20 C 0.003480 0.000404 0.003170 -0.039294 0.000000 0.000000 21 C 0.382193 -0.032914 0.003690 0.000165 0.000000 0.000000 22 C -0.036096 0.383436 -0.037775 0.003909 0.000000 0.000000 23 C 0.003910 -0.037779 0.383409 -0.036092 0.000000 0.000000 24 C 0.000167 0.003690 -0.032916 0.382244 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.383431 -0.037787 26 C 0.000000 0.000000 0.000000 0.000000 -0.037786 0.383431 27 H 0.000002 0.000000 -0.000011 0.005319 0.000000 0.000000 28 H 0.005322 -0.000011 0.000000 0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.005627 -0.000142 30 H 0.000000 0.000000 0.000000 0.000000 -0.000142 -0.005627 31 H 0.574172 -0.005627 -0.000142 0.000014 0.000000 0.000000 32 H -0.005627 0.570477 -0.004669 -0.000142 0.000000 0.000000 33 H -0.000142 -0.004669 0.570523 -0.005621 0.000000 0.000000 34 H 0.000014 -0.000142 -0.005621 0.574048 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.570499 -0.004675 36 H 0.000000 0.000000 0.000000 0.000000 -0.004675 0.570500 Mulliken atomic charges: 1 1 C -0.169370 2 C 0.047283 3 C 0.047309 4 C -0.169379 5 C 0.047288 6 H 0.115980 7 C -0.168781 8 C -0.168857 9 C -0.168855 10 C 0.045179 11 C 0.045156 12 C -0.168822 13 C 0.047347 14 H 0.115983 15 H 0.116038 16 C -0.122676 17 C -0.122671 18 H 0.116051 19 C 0.045293 20 C 0.045039 21 C -0.122701 22 C -0.127743 23 C -0.127825 24 C -0.122571 25 C -0.127745 26 C -0.127745 27 H 0.116045 28 H 0.116057 29 H 0.117336 30 H 0.117334 31 H 0.117331 32 H 0.120087 33 H 0.120060 34 H 0.117386 35 H 0.120079 36 H 0.120079 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053390 2 C 0.047283 3 C 0.047309 4 C -0.053396 5 C 0.047288 7 C -0.052736 8 C -0.052800 9 C -0.052817 10 C 0.045179 11 C 0.045156 12 C -0.052771 13 C 0.047347 16 C -0.005340 17 C -0.005337 19 C 0.045293 20 C 0.045039 21 C -0.005370 22 C -0.007656 23 C -0.007765 24 C -0.005185 25 C -0.007665 26 C -0.007666 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9220.8607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.3498 YY= -107.2250 ZZ= -132.9412 XY= 0.0038 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8222 YY= 7.9470 ZZ= -17.7692 XY= 0.0038 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0275 YYY= -0.0097 ZZZ= 0.0000 XYY= -0.0159 XXY= -0.0176 XXZ= 0.0000 XZZ= 0.0007 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10029.4755 YYYY= -1072.0109 ZZZZ= -134.9618 XXXY= -0.0932 XXXZ= 0.0000 YYYX= -0.1440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1898.5118 XXZZ= -2127.3792 YYZZ= -245.1385 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0754 N-N= 1.498679683430D+03 E-N=-4.950863258182D+03 KE= 8.328708335059D+02 Symmetry A' KE= 8.093476625368D+02 Symmetry A" KE= 2.352317096912D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411721 0.000000000 0.000230924 2 6 -0.021278765 0.000000000 -0.006793926 3 6 0.016716559 0.000000000 0.014807295 4 6 -0.000403008 0.000000000 -0.000230648 5 6 -0.016735802 0.000000000 -0.014817701 6 1 0.006306883 0.000000000 0.003584445 7 6 0.005030496 0.000000000 -0.007669350 8 6 0.004020534 0.000000000 -0.008183626 9 6 -0.004888715 0.000000000 0.007602653 10 6 0.016042812 0.000000000 -0.001790366 11 6 -0.006683025 0.000000000 -0.014711596 12 6 -0.003999804 0.000000000 0.008183204 13 6 0.021224304 0.000000000 0.006788964 14 1 -0.006306772 0.000000000 -0.003585116 15 1 -0.005975092 0.000000000 -0.003970440 16 6 -0.000665012 0.000000000 0.007818830 17 6 -0.006376143 0.000000000 0.004569777 18 1 0.006477229 0.000000000 0.003094738 19 6 0.006878523 0.000000000 0.014908623 20 6 -0.016510299 0.000000000 0.001492121 21 6 0.006365486 0.000000000 -0.004523975 22 6 -0.005449126 0.000000000 0.006540017 23 6 -0.002881232 0.000000000 0.008042418 24 6 0.000841091 0.000000000 -0.007648828 25 6 0.002980545 0.000000000 -0.007969752 26 6 0.005321253 0.000000000 -0.006639456 27 1 0.005979952 0.000000000 0.003979182 28 1 -0.006479504 0.000000000 -0.003097255 29 1 -0.005561642 0.000000000 -0.003507863 30 1 0.005860001 0.000000000 0.002982916 31 1 -0.005861405 0.000000000 -0.002979282 32 1 0.001506869 0.000000000 -0.006331881 33 1 0.004669725 0.000000000 -0.004524180 34 1 0.005597761 0.000000000 0.003480970 35 1 -0.004662852 0.000000000 0.004539260 36 1 -0.001513545 0.000000000 0.006328905 ------------------------------------------------------------------- Cartesian Forces: Max 0.021278765 RMS 0.006511923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012147429 RMS 0.002807869 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=-4.72207725D-03 EMin= 1.68838025D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00750186 RMS(Int)= 0.00002824 Iteration 2 RMS(Cart)= 0.00007836 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 ClnCor: largest displacement from symmetrization is 2.09D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64278 -0.00116 0.00000 -0.00250 -0.00250 2.64029 R2 2.64278 -0.00116 0.00000 -0.00251 -0.00251 2.64027 R3 2.07322 -0.00725 0.00000 -0.02104 -0.02104 2.05218 R4 2.69891 0.01215 0.00000 0.02872 0.02870 2.72761 R5 2.68511 -0.00613 0.00000 -0.01450 -0.01451 2.67060 R6 2.64278 -0.00116 0.00000 -0.00250 -0.00250 2.64028 R7 2.68511 -0.00612 0.00000 -0.01449 -0.01450 2.67061 R8 2.64278 -0.00116 0.00000 -0.00250 -0.00250 2.64028 R9 2.07322 -0.00725 0.00000 -0.02104 -0.02104 2.05218 R10 2.68517 -0.00615 0.00000 -0.01455 -0.01456 2.67061 R11 2.69891 0.01213 0.00000 0.02869 0.02868 2.72758 R12 2.60253 0.00329 0.00000 0.00674 0.00675 2.60928 R13 2.07322 -0.00717 0.00000 -0.02079 -0.02079 2.05243 R14 2.60253 0.00326 0.00000 0.00667 0.00668 2.60921 R15 2.07322 -0.00717 0.00000 -0.02079 -0.02079 2.05243 R16 2.60253 0.00325 0.00000 0.00664 0.00665 2.60918 R17 2.68498 -0.00608 0.00000 -0.01438 -0.01439 2.67059 R18 2.07322 -0.00716 0.00000 -0.02077 -0.02077 2.05245 R19 2.71402 0.00695 0.00000 0.01748 0.01750 2.73152 R20 2.72574 -0.00615 0.00000 -0.01550 -0.01550 2.71024 R21 2.60253 0.00325 0.00000 0.00664 0.00665 2.60918 R22 2.72574 -0.00615 0.00000 -0.01549 -0.01549 2.71025 R23 2.07322 -0.00716 0.00000 -0.02078 -0.02078 2.05244 R24 2.55812 0.00236 0.00000 0.00432 0.00433 2.56245 R25 2.07095 -0.00657 0.00000 -0.01899 -0.01899 2.05197 R26 2.55812 0.00236 0.00000 0.00432 0.00432 2.56245 R27 2.07095 -0.00657 0.00000 -0.01899 -0.01899 2.05197 R28 2.71308 0.00722 0.00000 0.01816 0.01817 2.73126 R29 2.72574 -0.00612 0.00000 -0.01539 -0.01539 2.71035 R30 2.72603 -0.00622 0.00000 -0.01566 -0.01566 2.71036 R31 2.55812 0.00234 0.00000 0.00427 0.00427 2.56240 R32 2.07095 -0.00657 0.00000 -0.01898 -0.01898 2.05197 R33 2.70949 -0.00233 0.00000 -0.00570 -0.00570 2.70379 R34 2.06906 -0.00636 0.00000 -0.01833 -0.01833 2.05073 R35 2.55812 0.00236 0.00000 0.00431 0.00432 2.56244 R36 2.06906 -0.00636 0.00000 -0.01831 -0.01831 2.05075 R37 2.07095 -0.00659 0.00000 -0.01904 -0.01904 2.05191 R38 2.70897 -0.00216 0.00000 -0.00524 -0.00524 2.70373 R39 2.06906 -0.00636 0.00000 -0.01832 -0.01832 2.05074 R40 2.06906 -0.00636 0.00000 -0.01832 -0.01832 2.05074 A1 2.10801 0.00351 0.00000 0.01433 0.01432 2.12233 A2 2.08759 -0.00176 0.00000 -0.00717 -0.00716 2.08042 A3 2.08759 -0.00176 0.00000 -0.00717 -0.00716 2.08043 A4 2.08759 -0.00176 0.00000 -0.00717 -0.00716 2.08042 A5 2.11551 0.00297 0.00000 0.01310 0.01312 2.12863 A6 2.08008 -0.00121 0.00000 -0.00593 -0.00595 2.07413 A7 2.08759 -0.00176 0.00000 -0.00718 -0.00717 2.08042 A8 2.08008 -0.00120 0.00000 -0.00589 -0.00592 2.07417 A9 2.11551 0.00296 0.00000 0.01307 0.01309 2.12860 A10 2.10801 0.00351 0.00000 0.01434 0.01433 2.12234 A11 2.08759 -0.00176 0.00000 -0.00717 -0.00716 2.08043 A12 2.08759 -0.00176 0.00000 -0.00718 -0.00717 2.08042 A13 2.11541 0.00299 0.00000 0.01316 0.01318 2.12859 A14 2.08759 -0.00175 0.00000 -0.00716 -0.00716 2.08043 A15 2.08019 -0.00124 0.00000 -0.00600 -0.00602 2.07417 A16 2.10836 0.00341 0.00000 0.01432 0.01432 2.12268 A17 2.07450 -0.00122 0.00000 -0.00424 -0.00424 2.07026 A18 2.10033 -0.00219 0.00000 -0.01009 -0.01009 2.09024 A19 2.10836 0.00342 0.00000 0.01435 0.01435 2.12271 A20 2.07450 -0.00122 0.00000 -0.00423 -0.00423 2.07027 A21 2.10033 -0.00219 0.00000 -0.01013 -0.01013 2.09020 A22 2.10855 0.00338 0.00000 0.01420 0.01420 2.12275 A23 2.10015 -0.00217 0.00000 -0.00999 -0.00999 2.09016 A24 2.07448 -0.00121 0.00000 -0.00421 -0.00421 2.07027 A25 2.09457 -0.00217 0.00000 -0.00830 -0.00828 2.08629 A26 2.11935 0.00266 0.00000 0.01044 0.01043 2.12978 A27 2.06926 -0.00049 0.00000 -0.00214 -0.00215 2.06711 A28 2.09457 -0.00217 0.00000 -0.00831 -0.00828 2.08629 A29 2.06926 -0.00049 0.00000 -0.00214 -0.00215 2.06711 A30 2.11935 0.00266 0.00000 0.01045 0.01043 2.12978 A31 2.10843 0.00341 0.00000 0.01431 0.01431 2.12274 A32 2.07443 -0.00122 0.00000 -0.00421 -0.00421 2.07022 A33 2.10033 -0.00219 0.00000 -0.01010 -0.01010 2.09023 A34 2.08759 -0.00175 0.00000 -0.00717 -0.00717 2.08042 A35 2.11554 0.00297 0.00000 0.01307 0.01309 2.12863 A36 2.08006 -0.00121 0.00000 -0.00590 -0.00593 2.07413 A37 2.10749 0.00084 0.00000 0.00367 0.00368 2.11116 A38 2.06001 -0.00017 0.00000 -0.00032 -0.00032 2.05969 A39 2.11569 -0.00067 0.00000 -0.00335 -0.00335 2.11234 A40 2.10749 0.00084 0.00000 0.00367 0.00367 2.11116 A41 2.06001 -0.00017 0.00000 -0.00032 -0.00032 2.05969 A42 2.11569 -0.00067 0.00000 -0.00335 -0.00335 2.11233 A43 2.09474 -0.00222 0.00000 -0.00846 -0.00843 2.08631 A44 2.11935 0.00269 0.00000 0.01046 0.01045 2.12980 A45 2.06909 -0.00047 0.00000 -0.00200 -0.00201 2.06708 A46 2.09474 -0.00220 0.00000 -0.00840 -0.00837 2.08637 A47 2.11845 0.00286 0.00000 0.01115 0.01113 2.12958 A48 2.06999 -0.00066 0.00000 -0.00275 -0.00276 2.06723 A49 2.10749 0.00083 0.00000 0.00367 0.00368 2.11116 A50 2.06001 -0.00016 0.00000 -0.00029 -0.00029 2.05972 A51 2.11569 -0.00067 0.00000 -0.00339 -0.00339 2.11230 A52 2.10644 -0.00033 0.00000 -0.00152 -0.00151 2.10492 A53 2.11167 -0.00125 0.00000 -0.00780 -0.00780 2.10387 A54 2.06507 0.00157 0.00000 0.00932 0.00932 2.07439 A55 2.10644 -0.00033 0.00000 -0.00155 -0.00154 2.10490 A56 2.06507 0.00157 0.00000 0.00929 0.00928 2.07436 A57 2.11167 -0.00124 0.00000 -0.00774 -0.00774 2.10393 A58 2.10693 0.00095 0.00000 0.00414 0.00415 2.11108 A59 2.06057 -0.00027 0.00000 -0.00082 -0.00083 2.05974 A60 2.11569 -0.00068 0.00000 -0.00332 -0.00332 2.11237 A61 2.10644 -0.00035 0.00000 -0.00153 -0.00153 2.10491 A62 2.11167 -0.00124 0.00000 -0.00784 -0.00785 2.10383 A63 2.06507 0.00159 0.00000 0.00938 0.00937 2.07445 A64 2.10644 -0.00035 0.00000 -0.00153 -0.00153 2.10491 A65 2.11167 -0.00124 0.00000 -0.00784 -0.00784 2.10383 A66 2.06507 0.00159 0.00000 0.00938 0.00937 2.07445 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 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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 0.012147 0.000450 NO RMS Force 0.002808 0.000300 NO Maximum Displacement 0.027114 0.001800 NO RMS Displacement 0.007474 0.001200 NO Predicted change in Energy=-2.394525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001442 0.000000 0.000689 2 6 0 -0.008634 0.000000 1.397831 3 6 0 1.246226 0.000000 2.111059 4 6 0 2.441472 0.000000 1.387529 5 6 0 1.196691 0.000000 -0.722824 6 1 0 -0.942680 0.000000 -0.535926 7 6 0 -1.212979 0.000000 2.137257 8 6 0 1.227195 0.000000 3.524157 9 6 0 3.655882 0.000000 -0.749031 10 6 0 3.657722 0.000000 -2.129750 11 6 0 2.401056 0.000000 -2.843990 12 6 0 1.215720 0.000000 -2.135921 13 6 0 2.451543 0.000000 -0.009609 14 1 0 3.385599 0.000000 1.924133 15 1 0 4.598053 0.000000 -0.208705 16 6 0 4.874642 0.000000 -2.888717 17 6 0 2.430473 0.000000 -4.277890 18 1 0 0.269365 0.000000 -2.668871 19 6 0 0.041824 0.000000 4.232203 20 6 0 -1.214718 0.000000 3.518027 21 6 0 0.012343 0.000000 5.666155 22 6 0 -1.164514 0.000000 6.339682 23 6 0 -2.408406 0.000000 5.632657 24 6 0 -2.431786 0.000000 4.276875 25 6 0 4.851206 0.000000 -4.244503 26 6 0 3.607327 0.000000 -4.951478 27 1 0 -2.155135 0.000000 1.596932 28 1 0 2.173519 0.000000 4.057153 29 1 0 5.814663 0.000000 -2.345174 30 1 0 1.482487 0.000000 -4.807418 31 1 0 0.960292 0.000000 6.195752 32 1 0 -1.178909 0.000000 7.424788 33 1 0 -3.333359 0.000000 6.200232 34 1 0 -3.371743 0.000000 3.733277 35 1 0 5.776192 0.000000 -4.812018 36 1 0 3.621632 0.000000 -6.036590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397179 0.000000 3 C 2.450132 1.443388 0.000000 4 C 2.806612 2.450128 1.397178 0.000000 5 C 1.397173 2.439260 2.834316 2.450117 0.000000 6 H 1.085966 2.147524 3.434798 3.892578 2.147519 7 C 2.457589 1.413222 2.459345 3.730563 3.739863 8 C 3.730589 2.459377 1.413226 2.457569 4.247091 9 C 3.730550 4.247081 3.739860 2.457576 2.459330 10 C 4.231685 5.087829 4.878502 3.721629 2.834804 11 C 3.721604 4.878488 5.087842 4.231712 2.439229 12 C 2.457554 3.739846 4.247089 3.730572 1.413225 13 C 2.450123 2.834319 2.439267 1.397175 1.443374 14 H 3.892577 3.434795 2.147524 1.085965 3.434778 15 H 4.601377 4.878783 4.076279 2.683059 3.439997 16 C 5.665399 6.497760 6.177634 4.920021 4.268304 17 C 4.920003 6.177626 6.497778 5.665430 3.763072 18 H 2.682971 4.076194 4.878729 4.601352 2.155698 19 C 4.231707 2.834821 2.439229 3.721623 5.087830 20 C 3.721654 2.439235 2.834749 4.231636 4.878495 21 C 5.665476 4.268375 3.763133 4.920091 6.497825 22 C 6.445331 5.075229 4.867538 6.125925 7.446764 23 C 6.125882 4.867510 5.075233 6.445341 7.306769 24 C 4.919997 3.763051 4.268317 5.665418 6.177608 25 C 6.445298 7.446744 7.306782 6.125897 5.075205 26 C 6.125876 7.306771 7.446759 6.445326 4.867512 27 H 2.683061 2.155715 3.439998 4.601374 4.076274 28 H 4.601393 3.440027 2.155726 2.683037 4.878768 29 H 6.268700 6.922491 6.381898 5.031053 4.894658 30 H 5.031042 6.381893 6.922510 6.268734 4.094580 31 H 6.268828 4.894779 4.094689 5.031193 6.922614 32 H 7.517345 6.139523 5.840975 7.039577 8.486876 33 H 7.039548 5.840963 6.139538 7.517365 8.273455 34 H 5.030963 4.094485 4.894612 6.268652 6.381804 35 H 7.517305 8.486839 8.273427 7.039513 6.139490 36 H 7.039496 8.273418 8.486856 7.517335 5.840928 6 7 8 9 10 6 H 0.000000 7 C 2.686814 0.000000 8 C 4.603545 2.806767 0.000000 9 C 4.603496 5.660076 4.915145 0.000000 10 C 4.868673 6.475422 6.154196 1.380720 0.000000 11 C 4.062970 6.154191 6.475434 2.442016 1.445458 12 C 2.686759 4.915143 5.660089 2.806751 2.442010 13 C 3.434786 4.247088 3.739857 1.413215 2.439235 14 H 4.978543 4.603515 2.686780 2.686793 4.063006 15 H 5.550386 6.266708 5.029607 1.086112 2.138839 16 C 6.275099 7.894274 7.377590 2.462445 1.434198 17 C 5.037902 7.377592 7.894290 3.735569 2.473994 18 H 2.453265 5.029535 6.266661 3.892850 3.430980 19 C 4.868706 2.441993 1.380737 6.154194 7.317730 20 C 4.063069 1.380770 2.441920 6.475378 7.459092 21 C 6.275179 3.735576 2.462523 7.377668 8.606098 22 C 6.879186 4.202704 3.694246 8.572402 9.746038 23 C 6.340329 3.694166 4.202780 8.803495 9.851542 24 C 5.037905 2.462408 3.735602 7.894265 8.838945 25 C 6.879147 8.803477 8.572371 3.694202 2.428288 26 C 6.340320 8.572369 8.803489 4.202728 2.822178 27 H 2.453391 1.086098 3.892859 6.266694 6.904888 28 H 5.550411 3.892861 1.086101 5.029593 6.362439 29 H 6.995360 8.335463 7.449423 2.684774 2.167671 30 H 4.911932 7.449433 8.335485 4.603710 3.449863 31 H 6.995483 4.603747 2.684894 7.449578 8.751578 32 H 7.964218 5.287640 4.583040 9.496658 10.708977 33 H 7.147808 4.582987 5.287724 9.856051 10.874917 34 H 4.911867 2.684686 4.603690 8.335382 9.153604 35 H 7.964182 9.856010 9.496588 4.582966 3.417963 36 H 7.147744 9.496591 9.856024 5.287669 3.907006 11 12 13 14 15 11 C 0.000000 12 C 1.380718 0.000000 13 C 2.834830 2.459362 0.000000 14 H 4.868708 4.603522 2.147515 0.000000 15 H 3.430965 3.892857 2.155723 2.453373 0.000000 16 C 2.473991 3.735561 3.763067 5.037934 2.694247 17 C 1.434202 2.462450 4.268333 6.275138 4.610495 18 H 2.138872 1.086105 3.439997 5.550370 4.978951 19 C 7.459121 6.475418 4.878496 4.063007 6.362459 20 C 7.317723 6.154198 5.087798 4.868616 6.904841 21 C 8.839033 7.894333 6.177701 5.038014 7.452698 22 C 9.851554 8.803486 7.306803 6.340395 8.722875 23 C 9.745997 8.572345 7.446763 6.879218 9.122060 24 C 8.605990 7.377550 6.497757 6.275139 8.339008 25 C 2.822176 4.202723 4.867516 6.340353 4.043730 26 C 2.428291 3.694204 5.075224 6.879185 4.845145 27 H 6.362441 5.029598 4.878776 5.550387 6.990413 28 H 6.904893 6.266701 4.076255 2.453347 4.906721 29 H 3.449860 4.603701 4.094562 4.911958 2.458585 30 H 2.167676 2.684783 4.894695 6.995400 5.554719 31 H 9.153837 8.335587 6.382033 4.912112 7.365486 32 H 10.874922 9.856033 8.273478 7.147863 9.573061 33 H 10.708942 9.496608 8.486885 7.964259 10.197145 34 H 8.751322 7.449315 6.922417 6.995333 8.891393 35 H 3.907004 5.287665 5.840926 7.147774 4.751684 36 H 3.417967 4.582971 6.139511 7.964221 5.909114 16 17 18 19 20 16 C 0.000000 17 C 2.811363 0.000000 18 H 4.610522 2.694315 0.000000 19 C 8.606024 8.838967 6.904825 0.000000 20 C 8.838930 8.606029 6.362406 1.445319 0.000000 21 C 9.840111 10.233835 8.338988 1.434254 2.473890 22 C 11.028815 11.209673 9.121954 2.428316 2.822102 23 C 11.209666 11.028767 8.722719 2.822215 2.428282 24 C 10.233748 9.839999 7.452490 2.474013 1.434261 25 C 1.355989 2.420963 4.845192 9.746010 9.851513 26 C 2.420965 1.355988 4.043796 9.851539 9.746005 27 H 8.338994 7.452606 4.906656 3.430931 2.138922 28 H 7.452596 8.339003 6.990365 2.138870 3.430861 29 H 1.085854 3.897195 5.554738 8.751432 9.153650 30 H 3.897195 1.085854 2.458668 9.153702 8.751454 31 H 9.891902 10.576323 8.891509 2.167742 3.449765 32 H 11.958841 12.246645 10.197032 3.418009 3.906925 33 H 12.246643 11.958796 9.572910 3.907044 3.418020 34 H 10.576090 9.891638 7.365132 3.449836 2.167738 35 H 2.124118 3.388086 5.909164 10.708918 10.874855 36 H 3.388087 2.124119 4.751759 10.874885 10.708920 21 22 23 24 25 21 C 0.000000 22 C 1.355962 0.000000 23 C 2.420980 1.430786 0.000000 24 C 2.811381 2.420981 1.355984 0.000000 25 C 11.028859 12.174312 12.258069 11.209633 0.000000 26 C 11.209729 12.258090 12.174274 11.028752 1.430751 27 H 4.610481 4.845102 4.043665 2.694185 9.122016 28 H 2.694358 4.043811 4.845229 4.610543 8.722816 29 H 9.891830 11.141617 11.457078 10.576174 2.129719 30 H 10.576249 11.457070 11.141554 9.891709 3.415427 31 H 1.085854 2.129675 3.415435 3.897214 11.141730 32 H 2.124117 1.085201 2.173337 3.388075 13.135244 33 H 3.388061 2.173323 1.085209 2.124179 13.269499 34 H 3.897186 3.415437 2.129710 1.085826 11.456957 35 H 11.958848 13.135213 13.269472 12.246586 1.085206 36 H 12.246680 13.269487 13.135169 11.958738 2.173344 26 27 28 29 30 26 C 0.000000 27 H 8.722823 0.000000 28 H 9.122019 4.978949 0.000000 29 H 3.415429 8.891450 7.365305 0.000000 30 H 2.129718 7.365324 8.891465 4.983011 0.000000 31 H 11.457204 5.554730 2.458765 9.824069 11.015554 32 H 13.269514 5.909054 4.751814 12.015082 12.518382 33 H 13.135210 4.751692 5.909187 12.518397 12.015021 34 H 11.141471 2.458476 5.554712 11.015335 9.823798 35 H 2.173344 10.197087 9.572954 2.467144 4.293707 36 H 1.085206 9.572966 10.197091 4.293709 2.467145 31 32 33 34 35 31 H 0.000000 32 H 2.467125 0.000000 33 H 4.293653 2.478143 0.000000 34 H 4.983002 4.293690 2.467254 0.000000 35 H 12.015153 14.075257 14.291731 12.518258 0.000000 36 H 12.518503 14.291741 14.075215 12.014890 2.478246 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 -1.229259 -0.676868 0.000000 2 6 0 -0.043890 -1.416468 0.000000 3 6 0 1.220489 -0.720254 0.000000 4 6 0 1.229275 0.676897 0.000000 5 6 0 -1.220457 0.720277 0.000000 6 1 0 -2.180544 -1.200679 0.000000 7 6 0 -0.043890 -2.829691 0.000000 8 6 0 2.414771 -1.475833 0.000000 9 6 0 0.043907 2.829705 0.000000 10 6 0 -1.131776 3.553693 0.000000 11 6 0 -2.397962 2.856469 0.000000 12 6 0 -2.414739 1.475853 0.000000 13 6 0 0.043906 1.416490 0.000000 14 1 0 2.180554 1.200719 0.000000 15 1 0 0.997334 3.349912 0.000000 16 6 0 -1.141849 4.987856 0.000000 17 6 0 -3.604537 3.631784 0.000000 18 1 0 -3.364070 0.948221 0.000000 19 6 0 2.397957 -2.856468 0.000000 20 6 0 1.131889 -3.553618 0.000000 21 6 0 3.604542 -3.631863 0.000000 22 6 0 3.562765 -4.987181 0.000000 23 6 0 2.309412 -5.677293 0.000000 24 6 0 1.141784 -4.987845 0.000000 25 6 0 -2.309510 5.677258 0.000000 26 6 0 -3.562814 4.987130 0.000000 27 1 0 -0.997308 -3.349885 0.000000 28 1 0 3.364124 -0.948252 0.000000 29 1 0 -0.186806 5.504547 0.000000 30 1 0 -4.551805 3.100971 0.000000 31 1 0 4.551849 -3.101119 0.000000 32 1 0 4.479958 -5.567197 0.000000 33 1 0 2.309143 -6.762502 0.000000 34 1 0 0.186726 -5.504453 0.000000 35 1 0 -2.309174 6.762464 0.000000 36 1 0 -4.480059 5.567073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3300635 0.1184788 0.1087882 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 2 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 1498.5081207123 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= 1009 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= 1009 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -845.066022321 A.U. after 16 cycles Convg = 0.3850D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002410092 0.000000000 0.001382887 2 6 -0.006177920 0.000000000 -0.001640770 3 6 0.004548286 0.000000000 0.004522647 4 6 -0.002408449 0.000000000 -0.001379636 5 6 -0.004552030 0.000000000 -0.004524985 6 1 -0.000562845 0.000000000 -0.000294952 7 6 0.004139289 0.000000000 -0.001833440 8 6 -0.000511588 0.000000000 -0.004502475 9 6 -0.004096943 0.000000000 0.001865488 10 6 0.004161021 0.000000000 -0.001322883 11 6 -0.000969630 0.000000000 -0.004313501 12 6 0.000498193 0.000000000 0.004506301 13 6 0.006172813 0.000000000 0.001648042 14 1 0.000562871 0.000000000 0.000295579 15 1 0.000754678 0.000000000 -0.000063922 16 6 -0.002586571 0.000000000 0.003167184 17 6 -0.001410197 0.000000000 0.003849767 18 1 -0.000353647 0.000000000 -0.000652425 19 6 0.001033440 0.000000000 0.004376299 20 6 -0.004292366 0.000000000 0.001239873 21 6 0.001433522 0.000000000 -0.003878170 22 6 -0.003741575 0.000000000 0.000036553 23 6 0.001842914 0.000000000 0.003181300 24 6 0.002642844 0.000000000 -0.003148097 25 6 -0.001828442 0.000000000 -0.003166867 26 6 0.003705918 0.000000000 -0.000044184 27 1 -0.000763195 0.000000000 0.000066454 28 1 0.000357485 0.000000000 0.000649998 29 1 0.000506871 0.000000000 -0.000231108 30 1 -0.000061539 0.000000000 -0.000523470 31 1 0.000063439 0.000000000 0.000518715 32 1 0.000558323 0.000000000 0.000123320 33 1 -0.000381339 0.000000000 -0.000424083 34 1 -0.000518311 0.000000000 0.000219610 35 1 0.000378284 0.000000000 0.000414931 36 1 -0.000553700 0.000000000 -0.000119982 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177920 RMS 0.002081144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003446213 RMS 0.000749697 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-03 DEPred=-2.39D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5778D-01 Trust test= 1.12D+00 RLast= 1.19D-01 DXMaxT set to 3.58D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01690 0.01692 0.01741 0.01741 0.01832 Eigenvalues --- 0.01833 0.01863 0.01864 0.01908 0.01915 Eigenvalues --- 0.01930 0.01950 0.01961 0.01962 0.01991 Eigenvalues --- 0.01994 0.02105 0.02105 0.02109 0.02109 Eigenvalues --- 0.02109 0.02132 0.02132 0.02132 0.02133 Eigenvalues --- 0.02172 0.02174 0.02183 0.02185 0.02277 Eigenvalues --- 0.02277 0.02434 0.02435 0.15395 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 0.16028 0.21728 0.22000 0.22000 Eigenvalues --- 0.22465 0.22482 0.22970 0.23241 0.23715 Eigenvalues --- 0.23893 0.24156 0.24549 0.24575 0.25000 Eigenvalues --- 0.25000 0.25000 0.33069 0.34005 0.34005 Eigenvalues --- 0.34005 0.34005 0.34005 0.34132 0.34140 Eigenvalues --- 0.34140 0.34140 0.34252 0.34252 0.34252 Eigenvalues --- 0.34310 0.34988 0.35915 0.37450 0.37459 Eigenvalues --- 0.37713 0.38855 0.39316 0.39413 0.39976 Eigenvalues --- 0.40090 0.40190 0.40679 0.41902 0.42057 Eigenvalues --- 0.42087 0.45045 0.45870 0.45896 0.47837 Eigenvalues --- 0.47843 0.48840 0.49059 0.51818 0.51819 Eigenvalues --- 0.53419 0.534391000.000001000.000001000.00000 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=-2.87726784D-04 EMin= 1.68951712D-02 Quartic linear search produced a step of 0.20836. Iteration 1 RMS(Cart)= 0.00191641 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 5.59D-11 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64029 -0.00078 -0.00052 -0.00171 -0.00223 2.63806 R2 2.64027 -0.00074 -0.00052 -0.00160 -0.00212 2.63816 R3 2.05218 0.00064 -0.00438 0.00509 0.00071 2.05289 R4 2.72761 0.00344 0.00598 0.00600 0.01197 2.73958 R5 2.67060 -0.00248 -0.00302 -0.00514 -0.00817 2.66244 R6 2.64028 -0.00074 -0.00052 -0.00160 -0.00212 2.63816 R7 2.67061 -0.00251 -0.00302 -0.00523 -0.00826 2.66235 R8 2.64028 -0.00078 -0.00052 -0.00170 -0.00223 2.63805 R9 2.05218 0.00064 -0.00438 0.00510 0.00071 2.05289 R10 2.67061 -0.00251 -0.00303 -0.00521 -0.00824 2.66236 R11 2.72758 0.00345 0.00597 0.00602 0.01199 2.73957 R12 2.60928 0.00092 0.00141 0.00135 0.00276 2.61204 R13 2.05243 0.00063 -0.00433 0.00504 0.00071 2.05313 R14 2.60921 0.00099 0.00139 0.00154 0.00294 2.61215 R15 2.05243 0.00063 -0.00433 0.00505 0.00071 2.05315 R16 2.60918 0.00096 0.00139 0.00145 0.00284 2.61203 R17 2.67059 -0.00247 -0.00300 -0.00513 -0.00813 2.66245 R18 2.05245 0.00062 -0.00433 0.00501 0.00069 2.05314 R19 2.73152 0.00144 0.00365 0.00197 0.00562 2.73714 R20 2.71024 -0.00222 -0.00323 -0.00478 -0.00801 2.70224 R21 2.60918 0.00101 0.00139 0.00158 0.00297 2.61214 R22 2.71025 -0.00225 -0.00323 -0.00487 -0.00810 2.70215 R23 2.05244 0.00063 -0.00433 0.00504 0.00071 2.05315 R24 2.56245 0.00185 0.00090 0.00355 0.00445 2.56690 R25 2.05197 0.00032 -0.00396 0.00370 -0.00025 2.05171 R26 2.56245 0.00188 0.00090 0.00364 0.00454 2.56698 R27 2.05197 0.00031 -0.00396 0.00366 -0.00030 2.05167 R28 2.73126 0.00151 0.00379 0.00209 0.00588 2.73714 R29 2.71035 -0.00229 -0.00321 -0.00498 -0.00818 2.70216 R30 2.71036 -0.00226 -0.00326 -0.00487 -0.00813 2.70223 R31 2.56240 0.00190 0.00089 0.00368 0.00457 2.56697 R32 2.05197 0.00031 -0.00396 0.00366 -0.00030 2.05167 R33 2.70379 -0.00184 -0.00119 -0.00460 -0.00579 2.69801 R34 2.05073 0.00012 -0.00382 0.00289 -0.00093 2.04980 R35 2.56244 0.00185 0.00090 0.00355 0.00445 2.56688 R36 2.05075 0.00010 -0.00382 0.00284 -0.00098 2.04977 R37 2.05191 0.00034 -0.00397 0.00376 -0.00020 2.05171 R38 2.70373 -0.00183 -0.00109 -0.00462 -0.00571 2.69802 R39 2.05074 0.00010 -0.00382 0.00284 -0.00097 2.04977 R40 2.05074 0.00011 -0.00382 0.00287 -0.00094 2.04980 A1 2.12233 0.00077 0.00298 0.00197 0.00495 2.12729 A2 2.08042 -0.00041 -0.00149 -0.00116 -0.00265 2.07778 A3 2.08043 -0.00036 -0.00149 -0.00081 -0.00230 2.07812 A4 2.08042 -0.00038 -0.00149 -0.00095 -0.00244 2.07798 A5 2.12863 0.00057 0.00273 0.00156 0.00430 2.13293 A6 2.07413 -0.00020 -0.00124 -0.00061 -0.00186 2.07227 A7 2.08042 -0.00039 -0.00149 -0.00101 -0.00251 2.07791 A8 2.07417 -0.00020 -0.00123 -0.00062 -0.00186 2.07231 A9 2.12860 0.00059 0.00273 0.00163 0.00436 2.13296 A10 2.12234 0.00077 0.00299 0.00196 0.00494 2.12729 A11 2.08043 -0.00036 -0.00149 -0.00081 -0.00230 2.07812 A12 2.08042 -0.00041 -0.00149 -0.00115 -0.00264 2.07778 A13 2.12859 0.00059 0.00275 0.00164 0.00439 2.13298 A14 2.08043 -0.00039 -0.00149 -0.00103 -0.00252 2.07791 A15 2.07417 -0.00020 -0.00125 -0.00061 -0.00187 2.07230 A16 2.12268 0.00072 0.00298 0.00182 0.00480 2.12748 A17 2.07026 0.00009 -0.00088 0.00213 0.00125 2.07151 A18 2.09024 -0.00081 -0.00210 -0.00395 -0.00605 2.08420 A19 2.12271 0.00071 0.00299 0.00179 0.00478 2.12749 A20 2.07027 0.00004 -0.00088 0.00177 0.00089 2.07116 A21 2.09020 -0.00076 -0.00211 -0.00356 -0.00567 2.08453 A22 2.12275 0.00071 0.00296 0.00178 0.00474 2.12749 A23 2.09016 -0.00080 -0.00208 -0.00388 -0.00596 2.08420 A24 2.07027 0.00009 -0.00088 0.00210 0.00123 2.07150 A25 2.08629 -0.00050 -0.00172 -0.00113 -0.00285 2.08344 A26 2.12978 0.00050 0.00217 0.00117 0.00334 2.13312 A27 2.06711 0.00000 -0.00045 -0.00004 -0.00049 2.06662 A28 2.08629 -0.00052 -0.00173 -0.00120 -0.00292 2.08337 A29 2.06711 -0.00001 -0.00045 -0.00008 -0.00053 2.06658 A30 2.12978 0.00052 0.00217 0.00128 0.00345 2.13323 A31 2.12274 0.00071 0.00298 0.00179 0.00477 2.12750 A32 2.07022 0.00005 -0.00088 0.00181 0.00093 2.07115 A33 2.09023 -0.00076 -0.00210 -0.00359 -0.00570 2.08453 A34 2.08042 -0.00038 -0.00149 -0.00094 -0.00243 2.07799 A35 2.12863 0.00058 0.00273 0.00156 0.00430 2.13293 A36 2.07413 -0.00020 -0.00124 -0.00062 -0.00187 2.07227 A37 2.11116 0.00018 0.00077 0.00050 0.00127 2.11243 A38 2.05969 0.00038 -0.00007 0.00308 0.00301 2.06270 A39 2.11234 -0.00055 -0.00070 -0.00358 -0.00428 2.10805 A40 2.11116 0.00018 0.00077 0.00051 0.00128 2.11244 A41 2.05969 0.00035 -0.00007 0.00286 0.00279 2.06248 A42 2.11233 -0.00053 -0.00070 -0.00337 -0.00407 2.10826 A43 2.08631 -0.00052 -0.00176 -0.00119 -0.00294 2.08337 A44 2.12980 0.00052 0.00218 0.00125 0.00342 2.13322 A45 2.06708 0.00000 -0.00042 -0.00006 -0.00048 2.06659 A46 2.08637 -0.00052 -0.00174 -0.00119 -0.00292 2.08345 A47 2.12958 0.00053 0.00232 0.00124 0.00355 2.13313 A48 2.06723 -0.00002 -0.00057 -0.00005 -0.00063 2.06660 A49 2.11116 0.00017 0.00077 0.00049 0.00126 2.11242 A50 2.05972 0.00035 -0.00006 0.00283 0.00277 2.06249 A51 2.11230 -0.00052 -0.00071 -0.00332 -0.00402 2.10828 A52 2.10492 -0.00017 -0.00032 -0.00043 -0.00074 2.10418 A53 2.10387 -0.00049 -0.00163 -0.00310 -0.00473 2.09915 A54 2.07439 0.00066 0.00194 0.00353 0.00547 2.07986 A55 2.10490 -0.00017 -0.00032 -0.00045 -0.00077 2.10413 A56 2.07436 0.00066 0.00193 0.00353 0.00546 2.07982 A57 2.10393 -0.00049 -0.00161 -0.00308 -0.00469 2.09924 A58 2.11108 0.00019 0.00086 0.00050 0.00137 2.11245 A59 2.05974 0.00037 -0.00017 0.00308 0.00291 2.06265 A60 2.11237 -0.00056 -0.00069 -0.00358 -0.00428 2.10809 A61 2.10491 -0.00018 -0.00032 -0.00046 -0.00078 2.10414 A62 2.10383 -0.00048 -0.00163 -0.00299 -0.00463 2.09920 A63 2.07445 0.00065 0.00195 0.00345 0.00540 2.07985 A64 2.10491 -0.00017 -0.00032 -0.00043 -0.00074 2.10417 A65 2.10383 -0.00048 -0.00163 -0.00306 -0.00469 2.09914 A66 2.07445 0.00066 0.00195 0.00349 0.00544 2.07988 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 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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 0.003446 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.008141 0.001800 NO RMS Displacement 0.001918 0.001200 NO Predicted change in Energy=-2.090507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001745 0.000000 0.000925 2 6 0 -0.011732 0.000000 1.396861 3 6 0 1.248634 0.000000 2.113222 4 6 0 2.441106 0.000000 1.387286 5 6 0 1.194215 0.000000 -0.725005 6 1 0 -0.942815 0.000000 -0.535679 7 6 0 -1.211021 0.000000 2.136257 8 6 0 1.227039 0.000000 3.521913 9 6 0 3.653874 0.000000 -0.748046 10 6 0 3.659692 0.000000 -2.130258 11 6 0 2.400460 0.000000 -2.846001 12 6 0 1.215830 0.000000 -2.133702 13 6 0 2.454576 0.000000 -0.008645 14 1 0 3.385668 0.000000 1.923888 15 1 0 4.598023 0.000000 -0.210450 16 6 0 4.872666 0.000000 -2.887545 17 6 0 2.430593 0.000000 -4.275599 18 1 0 0.270648 0.000000 -2.669491 19 6 0 0.042406 0.000000 4.234215 20 6 0 -1.216827 0.000000 3.518476 21 6 0 0.012293 0.000000 5.663821 22 6 0 -1.166156 0.000000 6.339440 23 6 0 -2.407391 0.000000 5.633942 24 6 0 -2.429782 0.000000 4.275789 25 6 0 4.850280 0.000000 -4.245706 26 6 0 3.609047 0.000000 -4.951224 27 1 0 -2.155175 0.000000 1.598676 28 1 0 2.172222 0.000000 4.057699 29 1 0 5.814455 0.000000 -2.347341 30 1 0 1.484526 0.000000 -4.808228 31 1 0 0.958367 0.000000 6.196439 32 1 0 -1.174601 0.000000 7.424114 33 1 0 -3.334982 0.000000 6.196196 34 1 0 -3.371553 0.000000 3.735554 35 1 0 5.777893 0.000000 -4.807924 36 1 0 3.617478 0.000000 -6.035897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396001 0.000000 3 C 2.452861 1.449722 0.000000 4 C 2.805794 2.452856 1.396055 0.000000 5 C 1.396052 2.440620 2.838748 2.452858 0.000000 6 H 1.086341 2.145141 3.437896 3.892135 2.145401 7 C 2.455696 1.408901 2.459763 3.728134 3.737912 8 C 3.728096 2.459756 1.408857 2.455725 4.247045 9 C 3.728137 4.247033 3.737918 2.455698 2.459766 10 C 4.233500 5.091161 4.880607 3.722643 2.837836 11 C 3.722744 4.880630 5.091227 4.233482 2.440010 12 C 2.455736 3.737885 4.247050 3.728091 1.408863 13 C 2.452850 2.838683 2.440618 1.395997 1.449718 14 H 3.892136 3.438034 2.145404 1.086342 3.437891 15 H 4.601136 4.881935 4.076500 2.684223 3.442480 16 C 5.662962 6.497190 6.175863 4.917995 4.267034 17 C 4.918126 6.175901 6.497234 5.662895 3.759700 18 H 2.683921 4.076145 4.881680 4.600905 2.152673 19 C 4.233485 2.837870 2.440000 3.722736 5.091221 20 C 3.722644 2.439980 2.837823 4.233490 4.880600 21 C 5.662906 4.267027 3.759694 4.918117 6.497233 22 C 6.445212 5.075606 4.867457 6.126676 7.448338 23 C 6.126566 4.867446 5.075627 6.445309 7.308062 24 C 4.918006 3.759680 4.267018 5.662949 6.175864 25 C 6.445322 7.448338 7.308066 6.126559 5.075643 26 C 6.126697 7.308093 7.448351 6.445215 4.867477 27 H 2.684233 2.152923 3.442480 4.601139 4.076507 28 H 4.600911 3.442340 2.152674 2.683915 4.881675 29 H 6.269127 6.925569 6.383051 5.032587 4.896794 30 H 5.032553 6.382939 6.925468 6.268927 4.093530 31 H 6.268933 4.896635 4.093522 5.032540 6.925461 32 H 7.515818 6.138407 5.837607 7.036805 8.486427 33 H 7.036698 5.837602 6.138421 7.515903 8.271436 34 H 5.032553 4.093639 4.896743 6.269080 6.383011 35 H 7.515911 8.486408 8.271423 7.036674 6.138431 36 H 7.036814 8.271461 8.486434 7.515817 5.837618 6 7 8 9 10 6 H 0.000000 7 C 2.685364 0.000000 8 C 4.601339 2.804314 0.000000 9 C 4.601592 5.655653 4.911423 0.000000 10 C 4.870909 6.475106 6.153441 1.382225 0.000000 11 C 4.063875 6.153511 6.475125 2.443862 1.448431 12 C 2.685782 4.911431 5.655626 2.804300 2.443864 13 C 3.438028 4.247024 3.737872 1.408910 2.439989 14 H 4.978477 4.601592 2.685770 2.685361 4.063396 15 H 5.550375 6.265144 5.029320 1.086474 2.136850 16 C 6.273045 7.889857 7.373720 2.462298 1.429962 17 C 5.036555 7.373822 7.889850 3.733637 2.472482 18 H 2.454719 5.028972 6.264836 3.890780 3.431674 19 C 4.870581 2.443871 1.382292 6.153506 7.320607 20 C 4.063405 1.382231 2.443869 6.475101 7.462482 21 C 6.272642 3.733658 2.462393 7.373815 8.605300 22 C 6.878746 4.203422 3.696734 8.571181 9.748056 23 C 6.341073 3.696633 4.203540 8.801631 9.853542 24 C 5.036000 2.462311 3.733721 7.889854 8.838503 25 C 6.879263 8.801638 8.571102 3.696622 2.427472 26 C 6.341647 8.571199 8.801591 4.203417 2.821420 27 H 2.454646 1.086472 3.890786 6.265154 6.907794 28 H 5.550007 3.890793 1.086479 5.028964 6.364227 29 H 6.995915 8.334265 7.449331 2.688095 2.165670 30 H 4.913924 7.449285 8.334119 4.603384 3.450053 31 H 6.995421 4.603403 2.687987 7.449270 8.753916 32 H 7.963168 5.287983 4.582036 9.492016 10.707774 33 H 7.144271 4.581955 5.288083 9.852238 10.874525 34 H 4.913471 2.688057 4.603552 8.334224 9.156755 35 H 7.963667 9.852237 9.491915 4.581928 3.414186 36 H 7.144835 9.492024 9.852204 5.287976 3.905867 11 12 13 14 15 11 C 0.000000 12 C 1.382287 0.000000 13 C 2.837872 2.459748 0.000000 14 H 4.870572 4.601329 2.145138 0.000000 15 H 3.431531 3.890774 2.152925 2.454629 0.000000 16 C 2.472555 3.733729 3.759684 5.035976 2.691146 17 C 1.429915 2.462392 4.267021 6.272623 4.606862 18 H 2.137114 1.086480 3.442331 5.549998 4.977253 19 C 7.462565 6.475129 4.880618 4.063867 6.364645 20 C 7.320610 6.153449 5.091148 4.870900 6.907776 21 C 8.838575 7.889859 6.175890 5.036542 7.452247 22 C 9.853582 8.801591 7.308070 6.341625 8.725069 23 C 9.748070 8.571115 7.448323 6.879246 9.123198 24 C 8.605297 7.373742 6.497179 6.273029 8.337649 25 C 2.821488 4.203545 4.867452 6.341055 4.043133 26 C 2.427477 3.696744 5.075617 6.878739 4.842830 27 H 6.364665 5.029346 4.881935 5.550378 6.991324 28 H 6.907472 6.264833 4.076135 2.454710 4.909339 29 H 3.450220 4.603585 4.093688 4.913492 2.458864 30 H 2.165472 2.687989 4.896630 6.995407 5.552785 31 H 9.156711 8.334119 6.382924 4.913907 7.368536 32 H 10.874573 9.852209 8.271448 7.144826 9.571299 33 H 10.707783 9.491949 8.486403 7.963651 10.196944 34 H 8.754028 7.449312 6.925519 6.995868 8.892980 35 H 3.905918 5.288089 5.837594 7.144231 4.746457 36 H 3.414172 4.582035 6.138412 7.963160 5.907393 16 17 18 19 20 16 C 0.000000 17 C 2.808987 0.000000 18 H 4.607181 2.691644 0.000000 19 C 8.605283 8.838573 6.907478 0.000000 20 C 8.838497 8.605305 6.364238 1.448430 0.000000 21 C 9.836112 10.229381 8.337316 1.429923 2.472497 22 C 11.027449 11.207839 9.122787 2.427466 2.821419 23 C 11.207809 11.027470 8.724614 2.821478 2.427476 24 C 10.229326 9.836132 7.451795 2.472537 1.429959 25 C 1.358345 2.419872 4.843293 9.748063 9.853544 26 C 2.419814 1.358389 4.043663 9.853589 9.748070 27 H 8.337669 7.452273 4.909365 3.431535 2.136850 28 H 7.451766 8.337302 6.990784 2.137118 3.431678 29 H 1.085719 3.894701 5.553159 8.754053 9.156787 30 H 3.894678 1.085697 2.459206 9.156718 8.753931 31 H 9.891436 10.575019 8.892563 2.165481 3.450066 32 H 11.954069 12.242578 10.196549 3.414171 3.905867 33 H 12.242542 11.954093 9.570840 3.905907 3.414200 34 H 10.575093 9.891586 7.368191 3.450185 2.165633 35 H 2.123038 3.389364 5.907846 10.707759 10.874514 36 H 3.389338 2.123051 4.746995 10.874574 10.707780 21 22 23 24 25 21 C 0.000000 22 C 1.358383 0.000000 23 C 2.419869 1.427723 0.000000 24 C 2.808979 2.419794 1.358337 0.000000 25 C 11.027459 12.175501 12.258925 11.207819 0.000000 26 C 11.207846 12.258942 12.175519 11.027476 1.427731 27 H 4.606878 4.842830 4.043140 2.691161 9.123223 28 H 2.691639 4.043650 4.843283 4.607168 8.724594 29 H 9.891603 11.144017 11.458605 10.575127 2.129183 30 H 10.575031 11.458473 11.143873 9.891469 3.412438 31 H 1.085697 2.129331 3.412438 3.894670 11.143850 32 H 2.123052 1.084707 2.173589 3.389311 13.133313 33 H 3.389347 2.173551 1.084691 2.123052 13.267699 34 H 3.894693 3.412330 2.129198 1.085719 11.458580 35 H 11.954061 13.133299 13.267684 12.242540 1.084691 36 H 12.242580 13.267710 13.133324 11.954089 2.173611 26 27 28 29 30 26 C 0.000000 27 H 8.725104 0.000000 28 H 9.122782 4.977264 0.000000 29 H 3.412334 8.893034 7.368202 0.000000 30 H 2.129328 7.368570 8.892557 4.980386 0.000000 31 H 11.458468 5.552799 2.459198 9.827399 11.017238 32 H 13.267716 5.907390 4.746996 12.013669 12.518033 33 H 13.133335 4.746487 5.907830 12.518156 12.013534 34 H 11.144007 2.458826 5.553127 11.017457 9.827396 35 H 2.173575 10.196965 9.570796 2.460854 4.293368 36 H 1.084706 9.571323 10.196541 4.293268 2.461028 31 32 33 34 35 31 H 0.000000 32 H 2.461044 0.000000 33 H 4.293349 2.484960 0.000000 34 H 4.980378 4.293259 2.460914 0.000000 35 H 12.013486 14.069824 14.287587 12.518122 0.000000 36 H 12.518024 14.287615 14.069854 12.013651 2.485018 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 0.924084 -1.055565 0.000000 2 6 0 -0.440685 -1.349205 0.000000 3 6 0 -1.395644 -0.258450 0.000000 4 6 0 -0.924073 1.055548 0.000000 5 6 0 1.395651 0.258432 0.000000 6 1 0 1.639508 -1.873065 0.000000 7 6 0 -0.924073 -2.672587 0.000000 8 6 0 -2.771277 -0.562606 0.000000 9 6 0 0.924084 2.672572 0.000000 10 6 0 2.276948 2.955954 0.000000 11 6 0 3.231074 1.866186 0.000000 12 6 0 2.771286 0.562608 0.000000 13 6 0 0.440693 1.349182 0.000000 14 1 0 -1.639493 1.873051 0.000000 15 1 0 0.207772 3.489471 0.000000 16 6 0 2.775113 4.296335 0.000000 17 6 0 4.625472 2.182906 0.000000 18 1 0 3.486035 -0.255665 0.000000 19 6 0 -3.231068 -1.866188 0.000000 20 6 0 -2.276945 -2.955958 0.000000 21 6 0 -4.625478 -2.182890 0.000000 22 6 0 -5.050576 -3.473043 0.000000 23 6 0 -4.110100 -4.547240 0.000000 24 6 0 -2.775139 -4.296325 0.000000 25 6 0 4.110081 4.547257 0.000000 26 6 0 5.050575 3.473065 0.000000 27 1 0 -0.207773 -3.489493 0.000000 28 1 0 -3.486024 0.255668 0.000000 29 1 0 2.056720 5.110398 0.000000 30 1 0 5.337304 1.363130 0.000000 31 1 0 -5.337300 -1.363105 0.000000 32 1 0 -6.111439 -3.699224 0.000000 33 1 0 -4.474541 -5.568874 0.000000 34 1 0 -2.056719 -5.110364 0.000000 35 1 0 4.474481 5.568905 0.000000 36 1 0 6.111440 3.699232 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3305608 0.1184922 0.1088029 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 2 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 1498.6601041367 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -845.066250598 A.U. after 14 cycles Convg = 0.6357D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529758 0.000000000 0.000135256 2 6 -0.000367378 0.000000000 0.000094871 3 6 0.000170702 0.000000000 0.000243556 4 6 -0.000531281 0.000000000 -0.000134102 5 6 -0.000168004 0.000000000 -0.000248625 6 1 -0.000443672 0.000000000 -0.000307645 7 6 0.000665750 0.000000000 -0.000440655 8 6 -0.000090638 0.000000000 -0.000555138 9 6 -0.000668752 0.000000000 0.000450671 10 6 0.000102462 0.000000000 -0.000679896 11 6 0.000493902 0.000000000 -0.000331616 12 6 0.000083222 0.000000000 0.000558302 13 6 0.000374628 0.000000000 -0.000098625 14 1 0.000443354 0.000000000 0.000307788 15 1 0.000512798 0.000000000 0.000176861 16 6 -0.000689514 0.000000000 0.000817195 17 6 -0.000255789 0.000000000 0.000872806 18 1 -0.000367944 0.000000000 -0.000428474 19 6 -0.000486750 0.000000000 0.000333850 20 6 -0.000097245 0.000000000 0.000683812 21 6 0.000257407 0.000000000 -0.000883211 22 6 -0.001123458 0.000000000 -0.000446551 23 6 0.000972603 0.000000000 0.000763779 24 6 0.000683941 0.000000000 -0.000833327 25 6 -0.000973818 0.000000000 -0.000758509 26 6 0.001122662 0.000000000 0.000456847 27 1 -0.000514026 0.000000000 -0.000178218 28 1 0.000368631 0.000000000 0.000428205 29 1 0.000476029 0.000000000 0.000077233 30 1 -0.000301528 0.000000000 -0.000426431 31 1 0.000301251 0.000000000 0.000426368 32 1 0.000116999 0.000000000 0.000436640 33 1 -0.000442370 0.000000000 0.000121821 34 1 -0.000479324 0.000000000 -0.000072925 35 1 0.000440477 0.000000000 -0.000125091 36 1 -0.000115087 0.000000000 -0.000436823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123458 RMS 0.000411208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000640946 RMS 0.000186949 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.28D-04 DEPred=-2.09D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 4.37D-02 DXNew= 6.0172D-01 1.3114D-01 Trust test= 1.09D+00 RLast= 4.37D-02 DXMaxT set to 3.58D-01 Eigenvalues --- 0.01690 0.01692 0.01740 0.01741 0.01832 Eigenvalues --- 0.01833 0.01863 0.01864 0.01909 0.01915 Eigenvalues --- 0.01930 0.01951 0.01960 0.01961 0.01990 Eigenvalues --- 0.01993 0.02103 0.02104 0.02109 0.02109 Eigenvalues --- 0.02109 0.02129 0.02130 0.02132 0.02132 Eigenvalues --- 0.02169 0.02171 0.02183 0.02185 0.02277 Eigenvalues --- 0.02277 0.02433 0.02433 0.13839 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 --- 0.16011 0.16035 0.21606 0.22000 0.22007 Eigenvalues --- 0.22465 0.22485 0.22976 0.23242 0.23709 Eigenvalues --- 0.23887 0.24151 0.24564 0.24572 0.25000 Eigenvalues --- 0.25000 0.25009 0.32283 0.34005 0.34005 Eigenvalues --- 0.34005 0.34005 0.34005 0.34113 0.34140 Eigenvalues --- 0.34140 0.34144 0.34245 0.34252 0.34252 Eigenvalues --- 0.34253 0.34994 0.35912 0.37449 0.37464 Eigenvalues --- 0.37715 0.38854 0.39228 0.39413 0.39973 Eigenvalues --- 0.40094 0.40190 0.41420 0.41903 0.42059 Eigenvalues --- 0.42101 0.45052 0.45860 0.45994 0.47835 Eigenvalues --- 0.47908 0.48779 0.49064 0.51815 0.51834 Eigenvalues --- 0.52929 0.534201000.000001000.000001000.00000 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: 3 2 RFO step: Lambda=-1.26396233D-05. DIIS coeffs: 1.13286 -0.13286 Iteration 1 RMS(Cart)= 0.00074355 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 3.59D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63806 0.00019 -0.00030 0.00066 0.00036 2.63842 R2 2.63816 -0.00006 -0.00028 0.00004 -0.00024 2.63792 R3 2.05289 0.00054 0.00009 0.00124 0.00133 2.05422 R4 2.73958 0.00030 0.00159 -0.00002 0.00157 2.74115 R5 2.66244 -0.00021 -0.00109 0.00010 -0.00099 2.66145 R6 2.63816 -0.00006 -0.00028 0.00004 -0.00024 2.63792 R7 2.66235 0.00001 -0.00110 0.00068 -0.00042 2.66194 R8 2.63805 0.00019 -0.00030 0.00066 0.00037 2.63842 R9 2.05289 0.00054 0.00009 0.00124 0.00133 2.05422 R10 2.66236 0.00001 -0.00110 0.00067 -0.00043 2.66194 R11 2.73957 0.00030 0.00159 -0.00001 0.00158 2.74115 R12 2.61204 0.00046 0.00037 0.00085 0.00122 2.61326 R13 2.05313 0.00053 0.00009 0.00121 0.00130 2.05444 R14 2.61215 0.00022 0.00039 0.00028 0.00067 2.61282 R15 2.05315 0.00054 0.00009 0.00125 0.00134 2.05449 R16 2.61203 0.00047 0.00038 0.00085 0.00123 2.61325 R17 2.66245 -0.00022 -0.00108 0.00008 -0.00100 2.66146 R18 2.05314 0.00053 0.00009 0.00121 0.00130 2.05444 R19 2.73714 -0.00010 0.00075 -0.00061 0.00014 2.73728 R20 2.70224 -0.00032 -0.00106 -0.00030 -0.00136 2.70087 R21 2.61214 0.00022 0.00039 0.00028 0.00068 2.61282 R22 2.70215 -0.00018 -0.00108 0.00010 -0.00098 2.70117 R23 2.05315 0.00054 0.00009 0.00124 0.00134 2.05449 R24 2.56690 0.00063 0.00059 0.00088 0.00147 2.56837 R25 2.05171 0.00044 -0.00003 0.00106 0.00102 2.05274 R26 2.56698 0.00048 0.00060 0.00056 0.00116 2.56815 R27 2.05167 0.00049 -0.00004 0.00122 0.00118 2.05285 R28 2.73714 -0.00010 0.00078 -0.00063 0.00016 2.73729 R29 2.70216 -0.00019 -0.00109 0.00009 -0.00099 2.70117 R30 2.70223 -0.00032 -0.00108 -0.00028 -0.00136 2.70087 R31 2.56697 0.00049 0.00061 0.00057 0.00118 2.56815 R32 2.05167 0.00049 -0.00004 0.00122 0.00118 2.05285 R33 2.69801 -0.00062 -0.00077 -0.00111 -0.00188 2.69613 R34 2.04980 0.00044 -0.00012 0.00116 0.00104 2.05084 R35 2.56688 0.00064 0.00059 0.00089 0.00148 2.56837 R36 2.04977 0.00043 -0.00013 0.00114 0.00101 2.05078 R37 2.05171 0.00044 -0.00003 0.00105 0.00103 2.05274 R38 2.69802 -0.00063 -0.00076 -0.00113 -0.00189 2.69613 R39 2.04977 0.00043 -0.00013 0.00114 0.00101 2.05078 R40 2.04980 0.00044 -0.00013 0.00116 0.00104 2.05084 A1 2.12729 0.00004 0.00066 -0.00009 0.00057 2.12786 A2 2.07778 0.00002 -0.00035 0.00036 0.00000 2.07778 A3 2.07812 -0.00006 -0.00031 -0.00027 -0.00057 2.07755 A4 2.07798 0.00004 -0.00032 0.00032 -0.00001 2.07798 A5 2.13293 0.00000 0.00057 -0.00018 0.00039 2.13333 A6 2.07227 -0.00005 -0.00025 -0.00014 -0.00038 2.07188 A7 2.07791 -0.00008 -0.00033 -0.00023 -0.00056 2.07735 A8 2.07231 0.00008 -0.00025 0.00044 0.00020 2.07250 A9 2.13296 0.00000 0.00058 -0.00021 0.00037 2.13333 A10 2.12729 0.00004 0.00066 -0.00008 0.00057 2.12786 A11 2.07812 -0.00006 -0.00031 -0.00027 -0.00058 2.07755 A12 2.07778 0.00002 -0.00035 0.00036 0.00001 2.07778 A13 2.13298 0.00000 0.00058 -0.00023 0.00036 2.13333 A14 2.07791 -0.00008 -0.00033 -0.00023 -0.00056 2.07735 A15 2.07230 0.00009 -0.00025 0.00045 0.00021 2.07250 A16 2.12748 -0.00002 0.00064 -0.00035 0.00029 2.12777 A17 2.07151 0.00012 0.00017 0.00058 0.00074 2.07225 A18 2.08420 -0.00010 -0.00080 -0.00023 -0.00103 2.08317 A19 2.12749 -0.00004 0.00063 -0.00046 0.00018 2.12767 A20 2.07116 0.00021 0.00012 0.00122 0.00134 2.07250 A21 2.08453 -0.00017 -0.00075 -0.00076 -0.00152 2.08302 A22 2.12749 -0.00002 0.00063 -0.00036 0.00027 2.12776 A23 2.08420 -0.00010 -0.00079 -0.00023 -0.00103 2.08318 A24 2.07150 0.00012 0.00016 0.00059 0.00075 2.07225 A25 2.08344 0.00006 -0.00038 0.00044 0.00007 2.08351 A26 2.13312 -0.00004 0.00044 -0.00029 0.00015 2.13327 A27 2.06662 -0.00002 -0.00007 -0.00015 -0.00022 2.06640 A28 2.08337 -0.00003 -0.00039 0.00006 -0.00033 2.08305 A29 2.06658 0.00011 -0.00007 0.00042 0.00035 2.06693 A30 2.13323 -0.00008 0.00046 -0.00048 -0.00002 2.13321 A31 2.12750 -0.00004 0.00063 -0.00047 0.00017 2.12767 A32 2.07115 0.00021 0.00012 0.00123 0.00135 2.07250 A33 2.08453 -0.00017 -0.00076 -0.00076 -0.00151 2.08302 A34 2.07799 0.00004 -0.00032 0.00031 -0.00001 2.07798 A35 2.13293 0.00000 0.00057 -0.00018 0.00039 2.13332 A36 2.07227 -0.00005 -0.00025 -0.00013 -0.00038 2.07188 A37 2.11243 -0.00001 0.00017 -0.00012 0.00005 2.11248 A38 2.06270 0.00019 0.00040 0.00093 0.00133 2.06403 A39 2.10805 -0.00018 -0.00057 -0.00081 -0.00138 2.10668 A40 2.11244 -0.00005 0.00017 -0.00030 -0.00013 2.11231 A41 2.06248 0.00025 0.00037 0.00132 0.00170 2.06418 A42 2.10826 -0.00020 -0.00054 -0.00102 -0.00156 2.10670 A43 2.08337 -0.00003 -0.00039 0.00006 -0.00033 2.08304 A44 2.13322 -0.00008 0.00045 -0.00047 -0.00001 2.13321 A45 2.06659 0.00011 -0.00006 0.00041 0.00034 2.06694 A46 2.08345 0.00005 -0.00039 0.00044 0.00006 2.08351 A47 2.13313 -0.00004 0.00047 -0.00031 0.00016 2.13329 A48 2.06660 -0.00001 -0.00008 -0.00013 -0.00021 2.06639 A49 2.11242 -0.00004 0.00017 -0.00028 -0.00012 2.11230 A50 2.06249 0.00024 0.00037 0.00132 0.00169 2.06418 A51 2.10828 -0.00020 -0.00053 -0.00104 -0.00157 2.10670 A52 2.10418 -0.00005 -0.00010 -0.00008 -0.00018 2.10400 A53 2.09915 -0.00012 -0.00063 -0.00056 -0.00118 2.09796 A54 2.07986 0.00017 0.00073 0.00063 0.00136 2.08122 A55 2.10413 0.00001 -0.00010 0.00022 0.00012 2.10425 A56 2.07982 0.00010 0.00073 0.00025 0.00097 2.08079 A57 2.09924 -0.00012 -0.00062 -0.00047 -0.00109 2.09814 A58 2.11245 -0.00002 0.00018 -0.00014 0.00004 2.11249 A59 2.06265 0.00020 0.00039 0.00098 0.00136 2.06401 A60 2.10809 -0.00018 -0.00057 -0.00084 -0.00140 2.10669 A61 2.10414 0.00001 -0.00010 0.00022 0.00011 2.10425 A62 2.09920 -0.00011 -0.00061 -0.00045 -0.00107 2.09814 A63 2.07985 0.00010 0.00072 0.00023 0.00095 2.08080 A64 2.10417 -0.00004 -0.00010 -0.00007 -0.00016 2.10400 A65 2.09914 -0.00012 -0.00062 -0.00055 -0.00118 2.09796 A66 2.07988 0.00016 0.00072 0.00062 0.00134 2.08122 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 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Maximum Force 0.000641 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.003976 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-1.154252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001863 0.000000 0.000562 2 6 0 -0.012042 0.000000 1.396686 3 6 0 1.248833 0.000000 2.113836 4 6 0 2.441005 0.000000 1.387653 5 6 0 1.194034 0.000000 -0.725619 6 1 0 -0.943144 0.000000 -0.536683 7 6 0 -1.210824 0.000000 2.135910 8 6 0 1.227095 0.000000 3.522304 9 6 0 3.653693 0.000000 -0.747695 10 6 0 3.659774 0.000000 -2.130556 11 6 0 2.400661 0.000000 -2.846656 12 6 0 1.215775 0.000000 -2.134088 13 6 0 2.454908 0.000000 -0.008469 14 1 0 3.386011 0.000000 1.924899 15 1 0 4.598889 0.000000 -0.210549 16 6 0 4.872162 0.000000 -2.887418 17 6 0 2.430645 0.000000 -4.275738 18 1 0 0.270751 0.000000 -2.671589 19 6 0 0.042209 0.000000 4.234877 20 6 0 -1.216911 0.000000 3.518773 21 6 0 0.012233 0.000000 5.663959 22 6 0 -1.166777 0.000000 6.339852 23 6 0 -2.407002 0.000000 5.634589 24 6 0 -2.429288 0.000000 4.275650 25 6 0 4.849880 0.000000 -4.246358 26 6 0 3.609655 0.000000 -4.951629 27 1 0 -2.156023 0.000000 1.598770 28 1 0 2.172119 0.000000 4.059803 29 1 0 5.815119 0.000000 -2.348162 30 1 0 1.484885 0.000000 -4.810186 31 1 0 0.957996 0.000000 6.198399 32 1 0 -1.173974 0.000000 7.425084 33 1 0 -3.335713 0.000000 6.196025 34 1 0 -3.372242 0.000000 3.736386 35 1 0 5.778597 0.000000 -4.807786 36 1 0 3.616851 0.000000 -6.036861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396193 0.000000 3 C 2.453744 1.450555 0.000000 4 C 2.805965 2.453064 1.395929 0.000000 5 C 1.395927 2.441065 2.839984 2.453744 0.000000 6 H 1.087046 2.145895 3.439479 3.893011 2.145512 7 C 2.455671 1.408379 2.459756 3.727700 3.737873 8 C 3.728788 2.460429 1.408635 2.455670 4.248052 9 C 3.727701 4.246879 3.737875 2.455671 2.459759 10 C 4.233436 5.091530 4.881342 3.723331 2.837908 11 C 3.723021 4.881300 5.092464 4.234501 2.440235 12 C 2.455670 3.738168 4.248052 3.728786 1.408636 13 C 2.453062 2.839068 2.441065 1.396191 1.450555 14 H 3.893011 3.438862 2.145513 1.087046 3.439478 15 H 4.601871 4.883021 4.077456 2.685277 3.443594 16 C 5.662177 6.496846 6.175845 4.918003 4.266381 17 C 4.917899 6.176012 6.497949 5.663401 3.759329 18 H 2.685646 4.078092 4.884356 4.602982 2.153892 19 C 4.234507 2.838709 2.440236 3.723024 5.092467 20 C 3.723334 2.440279 2.837911 4.233441 4.881344 21 C 5.663406 4.267342 3.759329 4.917899 6.497951 22 C 6.446109 5.076249 4.867687 6.127019 7.449450 23 C 6.127388 4.867818 5.075512 6.445125 7.308878 24 C 4.918015 3.759190 4.266382 5.662180 6.175853 25 C 6.445122 7.448640 7.308872 6.127378 5.075511 26 C 6.127019 7.308748 7.449448 6.446102 4.867688 27 H 2.685282 2.153483 3.443593 4.601873 4.077458 28 H 4.602983 3.444235 2.153891 2.685645 4.884355 29 H 6.269805 6.926738 6.384387 5.033980 4.897660 30 H 5.034149 6.384830 6.928045 6.271154 4.094909 31 H 6.271154 4.898716 4.094904 5.034143 6.928040 32 H 7.517055 6.139354 5.837752 7.036949 8.487722 33 H 7.037270 5.837846 6.138593 7.516044 8.272108 34 H 5.033981 4.094525 4.897652 6.269800 6.384384 35 H 7.516041 8.486871 8.272098 7.037256 6.138592 36 H 7.036946 8.272030 8.487719 7.517048 5.837750 6 7 8 9 10 6 H 0.000000 7 C 2.685965 0.000000 8 C 4.602750 2.804556 0.000000 9 C 4.601677 5.654972 4.911341 0.000000 10 C 4.871066 6.474988 6.154084 1.382875 0.000000 11 C 4.064112 6.153763 6.476180 2.444531 1.448505 12 C 2.685634 4.911341 5.656403 2.804555 2.444002 13 C 3.438861 4.246877 3.738166 1.408381 2.440277 14 H 4.980057 4.601676 2.685632 2.685965 4.064684 15 H 5.551620 6.265672 5.030228 1.087162 2.137372 16 C 6.272459 7.889015 7.373673 2.462333 1.429240 17 C 5.036167 7.373570 7.890374 3.734025 2.472361 18 H 2.455884 5.030618 6.267288 3.891743 3.431937 19 C 4.872238 2.444535 1.382647 6.153766 7.321578 20 C 4.064686 1.382876 2.444009 6.474993 7.463041 21 C 6.273811 3.734032 2.462230 7.373570 8.605755 22 C 6.880171 4.204172 3.697188 8.571479 9.749021 23 C 6.342514 3.697511 4.203380 8.801452 9.854098 24 C 5.036584 2.462344 3.733185 7.889021 8.838334 25 C 6.879012 8.801448 8.571854 3.697501 2.427544 26 C 6.341902 8.571478 8.802507 4.204165 2.821518 27 H 2.455857 1.087162 3.891718 6.265676 6.908789 28 H 5.552707 3.891744 1.087188 5.030616 6.366605 29 H 6.996825 8.334913 7.450660 2.689471 2.166302 30 H 4.915094 7.450846 8.336477 4.605167 3.451168 31 H 6.998261 4.605170 2.689591 7.450839 8.756203 32 H 7.965113 5.289302 4.582229 9.492138 10.708659 33 H 7.145191 4.582541 5.288478 9.852261 10.875146 34 H 4.915246 2.689470 4.604316 8.334911 9.158071 35 H 7.963926 9.852255 9.492448 4.582527 3.414230 36 H 7.144613 9.492135 9.853353 5.289294 3.906540 11 12 13 14 15 11 C 0.000000 12 C 1.382645 0.000000 13 C 2.838705 2.460428 0.000000 14 H 4.872233 4.602749 2.145895 0.000000 15 H 3.432385 3.891717 2.153483 2.455853 0.000000 16 C 2.471838 3.733186 3.759184 5.036570 2.690781 17 C 1.429396 2.462230 4.267338 6.273805 4.607282 18 H 2.137092 1.087188 3.444234 5.552706 4.978905 19 C 7.463940 6.476184 4.881301 4.064112 6.365936 20 C 7.321579 6.154088 5.091532 4.871070 6.908790 21 C 8.839410 7.890377 6.176011 5.036164 7.453004 22 C 9.854874 8.802511 7.308747 6.341899 8.726434 23 C 9.749110 8.571864 7.448643 6.879011 9.124042 24 C 8.605560 7.373685 6.496850 6.272458 8.337941 25 C 2.820964 4.203380 4.867812 6.342502 4.043606 26 C 2.427463 3.697188 5.076245 6.880164 4.843183 27 H 6.365939 5.030233 4.883022 5.551621 6.993030 28 H 6.910240 6.267286 4.078089 2.455880 4.911733 29 H 3.450655 4.604323 4.094530 4.915243 2.459390 30 H 2.166585 2.689595 4.898717 6.998260 5.554608 31 H 9.159383 8.336473 6.384823 4.915085 7.370938 32 H 10.875968 9.853358 8.272032 7.144613 9.572296 33 H 10.708692 9.492462 8.486875 7.963925 10.198143 34 H 8.755732 7.450662 6.926732 6.996818 8.894786 35 H 3.905955 5.288479 5.837837 7.145174 4.746187 36 H 3.414165 4.582226 6.139349 7.965105 5.908494 16 17 18 19 20 16 C 0.000000 17 C 2.808637 0.000000 18 H 4.606470 2.690434 0.000000 19 C 8.605553 8.839411 6.910246 0.000000 20 C 8.838331 8.605758 6.366610 1.448513 0.000000 21 C 9.835902 10.229677 8.339556 1.429397 2.472371 22 C 11.027751 11.208577 9.125380 2.427461 2.821525 23 C 11.207624 11.028028 8.727139 2.820962 2.427549 24 C 10.228427 9.835913 7.453479 2.471834 1.429238 25 C 1.359123 2.419413 4.842346 9.749105 9.854096 26 C 2.419688 1.359004 4.043125 9.854875 9.749023 27 H 8.337942 7.453010 4.911741 3.432388 2.137368 28 H 7.453463 8.339550 6.994772 2.137094 3.431945 29 H 1.086262 3.894896 5.553793 8.755734 9.158077 30 H 3.894956 1.086322 2.459211 9.159393 8.756213 31 H 9.893067 10.577157 8.896572 2.166583 3.451176 32 H 11.954224 12.243469 10.199512 3.414165 3.906547 33 H 12.242474 11.954443 9.572940 3.905952 3.414235 34 H 10.575679 9.892807 7.371129 3.450648 2.166288 35 H 2.123543 3.389965 5.907597 10.708683 10.875142 36 H 3.390397 2.123355 4.745675 10.875967 10.708659 21 22 23 24 25 21 C 0.000000 22 C 1.359005 0.000000 23 C 2.419413 1.426728 0.000000 24 C 2.808634 2.419683 1.359122 0.000000 25 C 11.028020 12.176535 12.259504 11.207627 0.000000 26 C 11.208575 12.260173 12.176542 11.027761 1.426732 27 H 4.607287 4.843188 4.043616 2.690792 9.124045 28 H 2.690433 4.043124 4.842345 4.606468 8.727125 29 H 9.892804 11.145782 11.459824 10.575686 2.129516 30 H 10.577165 11.461006 11.146305 9.893087 3.411904 31 H 1.086321 2.129476 3.411904 3.894953 11.146287 32 H 2.123358 1.085256 2.173990 3.390391 13.134283 33 H 3.389961 2.173700 1.085226 2.123546 13.268282 34 H 3.894895 3.412054 2.129522 1.086263 11.459821 35 H 11.954430 13.134232 13.268278 12.242475 1.085227 36 H 12.243466 13.268990 13.134288 11.954232 2.173996 26 27 28 29 30 26 C 0.000000 27 H 8.726440 0.000000 28 H 9.125372 4.978906 0.000000 29 H 3.412054 8.894794 7.371123 0.000000 30 H 2.129472 7.370951 8.896572 4.981213 0.000000 31 H 11.460995 5.554611 2.459205 9.830328 11.021186 32 H 13.268992 5.908499 4.745678 12.015147 12.520837 33 H 13.134243 4.746201 5.907594 12.519619 12.015609 34 H 11.145783 2.459389 5.553786 11.019497 9.830340 35 H 2.173707 10.198144 9.572921 2.459895 4.293712 36 H 1.085255 9.572299 10.199503 4.294052 2.459676 31 32 33 34 35 31 H 0.000000 32 H 2.459685 0.000000 33 H 4.293710 2.486705 0.000000 34 H 4.981211 4.294051 2.459910 0.000000 35 H 12.015585 14.070585 14.288265 12.519614 0.000000 36 H 12.520826 14.289015 14.070595 12.015147 2.486719 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 0.000096 -1.402985 0.000000 2 6 0 1.220532 -0.724832 0.000000 3 6 0 1.220532 0.725723 0.000000 4 6 0 -0.000099 1.402979 0.000000 5 6 0 -1.220533 -0.725729 0.000000 6 1 0 0.000311 -2.490031 0.000000 7 6 0 2.455767 -1.401387 0.000000 8 6 0 2.455571 1.403169 0.000000 9 6 0 -2.455770 1.401383 0.000000 10 6 0 -3.660809 0.722986 0.000000 11 6 0 -3.660768 -0.725519 0.000000 12 6 0 -2.455574 -1.403172 0.000000 13 6 0 -1.220533 0.724826 0.000000 14 1 0 -0.000313 2.490025 0.000000 15 1 0 -2.456165 2.488544 0.000000 16 6 0 -4.918102 1.402648 0.000000 17 6 0 -4.917802 -1.405989 0.000000 18 1 0 -2.455573 -2.490360 0.000000 19 6 0 3.660769 0.725517 0.000000 20 6 0 3.660810 -0.722995 0.000000 21 6 0 4.917799 1.405995 0.000000 22 6 0 6.088208 0.715316 0.000000 23 6 0 6.088331 -0.711412 0.000000 24 6 0 4.918111 -1.402640 0.000000 25 6 0 -6.088326 0.711423 0.000000 26 6 0 -6.088210 -0.715309 0.000000 27 1 0 2.456168 -2.488549 0.000000 28 1 0 2.455567 2.490357 0.000000 29 1 0 -4.915556 2.488907 0.000000 30 1 0 -4.914783 -2.492307 0.000000 31 1 0 4.914771 2.492311 0.000000 32 1 0 7.035090 1.245595 0.000000 33 1 0 7.035504 -1.241110 0.000000 34 1 0 4.915556 -2.488900 0.000000 35 1 0 -7.035494 1.241130 0.000000 36 1 0 -7.035090 -1.245589 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3304275 0.1184772 0.1087893 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 2 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 1498.5435633265 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -845.066345515 A.U. after 15 cycles Convg = 0.3809D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084093 0.000000000 0.000105096 2 6 0.000142522 0.000000000 0.000084649 3 6 -0.000174699 0.000000000 -0.000037047 4 6 0.000082341 0.000000000 -0.000103297 5 6 0.000176132 0.000000000 0.000036110 6 1 -0.000070668 0.000000000 -0.000004427 7 6 -0.000087487 0.000000000 -0.000020082 8 6 0.000179535 0.000000000 -0.000164888 9 6 0.000083341 0.000000000 0.000022391 10 6 -0.000127339 0.000000000 -0.000172029 11 6 0.000252031 0.000000000 0.000003248 12 6 -0.000181665 0.000000000 0.000165737 13 6 -0.000140445 0.000000000 -0.000085908 14 1 0.000070760 0.000000000 0.000004378 15 1 0.000083400 0.000000000 -0.000013071 16 6 -0.000030230 0.000000000 0.000154919 17 6 -0.000185547 0.000000000 0.000239485 18 1 -0.000040865 0.000000000 -0.000020291 19 6 -0.000253251 0.000000000 -0.000006768 20 6 0.000135723 0.000000000 0.000177285 21 6 0.000184425 0.000000000 -0.000241217 22 6 -0.000206522 0.000000000 -0.000057278 23 6 0.000138371 0.000000000 0.000122628 24 6 0.000027072 0.000000000 -0.000160843 25 6 -0.000138842 0.000000000 -0.000122715 26 6 0.000208416 0.000000000 0.000059657 27 1 -0.000083085 0.000000000 0.000012467 28 1 0.000041081 0.000000000 0.000020378 29 1 0.000093400 0.000000000 -0.000008532 30 1 -0.000014202 0.000000000 -0.000038440 31 1 0.000014305 0.000000000 0.000039047 32 1 0.000011075 0.000000000 0.000049648 33 1 -0.000091631 0.000000000 -0.000011140 34 1 -0.000093945 0.000000000 0.000010412 35 1 0.000091069 0.000000000 0.000010449 36 1 -0.000010483 0.000000000 -0.000050010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253251 RMS 0.000095343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000176473 RMS 0.000053757 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= -9.49D-05 DEPred=-1.15D-05 R= 8.22D+00 SS= 1.41D+00 RLast= 9.75D-03 DXNew= 6.0172D-01 2.9258D-02 Trust test= 8.22D+00 RLast= 9.75D-03 DXMaxT set to 3.58D-01 Eigenvalues --- 0.01690 0.01692 0.01740 0.01741 0.01832 Eigenvalues --- 0.01833 0.01863 0.01864 0.01909 0.01915 Eigenvalues --- 0.01930 0.01951 0.01960 0.01961 0.01990 Eigenvalues --- 0.01993 0.02103 0.02103 0.02109 0.02109 Eigenvalues --- 0.02109 0.02128 0.02129 0.02131 0.02132 Eigenvalues --- 0.02168 0.02170 0.02183 0.02185 0.02277 Eigenvalues --- 0.02277 0.02432 0.02433 0.12443 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16234 0.21997 0.22000 0.22330 Eigenvalues --- 0.22476 0.22485 0.22897 0.23242 0.23708 Eigenvalues --- 0.23887 0.24151 0.24572 0.24737 0.25000 Eigenvalues --- 0.25000 0.25567 0.30585 0.34005 0.34005 Eigenvalues --- 0.34005 0.34005 0.34006 0.34091 0.34140 Eigenvalues --- 0.34140 0.34156 0.34216 0.34252 0.34252 Eigenvalues --- 0.34257 0.34995 0.35778 0.36974 0.37450 Eigenvalues --- 0.37716 0.37772 0.39368 0.39414 0.39973 Eigenvalues --- 0.40190 0.40364 0.40531 0.41552 0.41904 Eigenvalues --- 0.42059 0.45053 0.45937 0.46425 0.47835 Eigenvalues --- 0.48194 0.49064 0.50061 0.51787 0.51814 Eigenvalues --- 0.53331 0.534211000.000001000.000001000.00000 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 2 RFO step: Lambda=-1.11733304D-06. DIIS coeffs: 1.06533 -0.05597 -0.00936 Iteration 1 RMS(Cart)= 0.00038652 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.81D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63842 -0.00014 0.00000 -0.00030 -0.00030 2.63813 R2 2.63792 0.00010 -0.00004 0.00023 0.00019 2.63811 R3 2.05422 0.00006 0.00009 0.00016 0.00025 2.05447 R4 2.74115 -0.00007 0.00021 -0.00020 0.00001 2.74117 R5 2.66145 0.00006 -0.00014 0.00019 0.00005 2.66150 R6 2.63792 0.00009 -0.00004 0.00023 0.00019 2.63811 R7 2.66194 -0.00015 -0.00010 -0.00032 -0.00043 2.66151 R8 2.63842 -0.00014 0.00000 -0.00030 -0.00030 2.63812 R9 2.05422 0.00006 0.00009 0.00016 0.00025 2.05447 R10 2.66194 -0.00015 -0.00011 -0.00033 -0.00043 2.66151 R11 2.74115 -0.00007 0.00022 -0.00020 0.00002 2.74117 R12 2.61326 -0.00008 0.00011 -0.00015 -0.00005 2.61321 R13 2.05444 0.00007 0.00009 0.00016 0.00026 2.05469 R14 2.61282 0.00015 0.00007 0.00032 0.00039 2.61322 R15 2.05449 0.00005 0.00009 0.00010 0.00020 2.05468 R16 2.61325 -0.00007 0.00011 -0.00015 -0.00004 2.61321 R17 2.66146 0.00006 -0.00014 0.00018 0.00004 2.66150 R18 2.05444 0.00007 0.00009 0.00016 0.00026 2.05469 R19 2.73728 -0.00010 0.00006 -0.00028 -0.00022 2.73706 R20 2.70087 -0.00002 -0.00016 -0.00004 -0.00020 2.70067 R21 2.61282 0.00015 0.00007 0.00033 0.00040 2.61322 R22 2.70117 -0.00013 -0.00014 -0.00033 -0.00047 2.70069 R23 2.05449 0.00005 0.00009 0.00010 0.00020 2.05468 R24 2.56837 0.00003 0.00014 0.00006 0.00020 2.56857 R25 2.05274 0.00008 0.00006 0.00021 0.00027 2.05301 R26 2.56815 0.00018 0.00012 0.00033 0.00045 2.56860 R27 2.05285 0.00003 0.00007 0.00007 0.00014 2.05299 R28 2.73729 -0.00010 0.00007 -0.00029 -0.00022 2.73707 R29 2.70117 -0.00013 -0.00014 -0.00034 -0.00048 2.70069 R30 2.70087 -0.00002 -0.00017 -0.00003 -0.00020 2.70067 R31 2.56815 0.00018 0.00012 0.00033 0.00045 2.56860 R32 2.05285 0.00003 0.00007 0.00007 0.00015 2.05299 R33 2.69613 -0.00007 -0.00018 -0.00014 -0.00032 2.69580 R34 2.05084 0.00005 0.00006 0.00013 0.00019 2.05103 R35 2.56837 0.00003 0.00014 0.00006 0.00020 2.56857 R36 2.05078 0.00007 0.00006 0.00020 0.00026 2.05104 R37 2.05274 0.00008 0.00007 0.00020 0.00027 2.05301 R38 2.69613 -0.00007 -0.00018 -0.00015 -0.00033 2.69581 R39 2.05078 0.00007 0.00006 0.00020 0.00026 2.05104 R40 2.05084 0.00005 0.00006 0.00013 0.00019 2.05103 A1 2.12786 -0.00005 0.00008 -0.00022 -0.00014 2.12772 A2 2.07778 -0.00001 -0.00002 -0.00009 -0.00012 2.07766 A3 2.07755 0.00006 -0.00006 0.00031 0.00025 2.07780 A4 2.07798 -0.00006 -0.00002 -0.00024 -0.00027 2.07771 A5 2.13333 -0.00006 0.00007 -0.00028 -0.00022 2.13311 A6 2.07188 0.00013 -0.00004 0.00052 0.00048 2.07236 A7 2.07735 0.00011 -0.00006 0.00046 0.00040 2.07775 A8 2.07250 -0.00005 0.00000 -0.00019 -0.00019 2.07231 A9 2.13333 -0.00006 0.00006 -0.00028 -0.00021 2.13312 A10 2.12786 -0.00005 0.00008 -0.00022 -0.00014 2.12772 A11 2.07755 0.00006 -0.00006 0.00031 0.00026 2.07780 A12 2.07778 -0.00001 -0.00002 -0.00009 -0.00012 2.07767 A13 2.13333 -0.00006 0.00006 -0.00028 -0.00022 2.13312 A14 2.07735 0.00011 -0.00006 0.00046 0.00040 2.07775 A15 2.07250 -0.00005 0.00000 -0.00018 -0.00019 2.07232 A16 2.12777 -0.00008 0.00006 -0.00038 -0.00032 2.12745 A17 2.07225 0.00009 0.00006 0.00053 0.00059 2.07284 A18 2.08317 -0.00001 -0.00012 -0.00015 -0.00027 2.08290 A19 2.12767 -0.00006 0.00006 -0.00028 -0.00022 2.12745 A20 2.07250 0.00003 0.00010 0.00012 0.00022 2.07272 A21 2.08302 0.00003 -0.00015 0.00016 0.00000 2.08302 A22 2.12776 -0.00008 0.00006 -0.00038 -0.00032 2.12745 A23 2.08318 -0.00001 -0.00012 -0.00015 -0.00027 2.08290 A24 2.07225 0.00009 0.00006 0.00053 0.00059 2.07284 A25 2.08351 -0.00003 -0.00002 -0.00011 -0.00013 2.08338 A26 2.13327 -0.00008 0.00004 -0.00033 -0.00028 2.13299 A27 2.06640 0.00011 -0.00002 0.00043 0.00042 2.06682 A28 2.08305 0.00009 -0.00005 0.00042 0.00037 2.08342 A29 2.06693 -0.00003 0.00002 -0.00016 -0.00014 2.06679 A30 2.13321 -0.00006 0.00003 -0.00026 -0.00023 2.13298 A31 2.12767 -0.00006 0.00006 -0.00028 -0.00022 2.12745 A32 2.07250 0.00003 0.00010 0.00012 0.00022 2.07272 A33 2.08302 0.00003 -0.00015 0.00016 0.00000 2.08302 A34 2.07798 -0.00006 -0.00002 -0.00024 -0.00027 2.07771 A35 2.13332 -0.00006 0.00007 -0.00028 -0.00021 2.13311 A36 2.07188 0.00013 -0.00004 0.00052 0.00048 2.07236 A37 2.11248 -0.00005 0.00002 -0.00026 -0.00024 2.11223 A38 2.06403 0.00008 0.00011 0.00048 0.00060 2.06463 A39 2.10668 -0.00003 -0.00013 -0.00022 -0.00035 2.10632 A40 2.11231 -0.00002 0.00000 -0.00009 -0.00009 2.11222 A41 2.06418 0.00004 0.00014 0.00022 0.00036 2.06454 A42 2.10670 -0.00002 -0.00014 -0.00013 -0.00027 2.10643 A43 2.08304 0.00009 -0.00005 0.00042 0.00037 2.08342 A44 2.13321 -0.00006 0.00003 -0.00026 -0.00023 2.13298 A45 2.06694 -0.00003 0.00002 -0.00016 -0.00014 2.06679 A46 2.08351 -0.00003 -0.00002 -0.00010 -0.00013 2.08338 A47 2.13329 -0.00008 0.00004 -0.00034 -0.00030 2.13299 A48 2.06639 0.00012 -0.00002 0.00045 0.00043 2.06682 A49 2.11230 -0.00002 0.00000 -0.00009 -0.00008 2.11222 A50 2.06418 0.00004 0.00014 0.00022 0.00036 2.06454 A51 2.10670 -0.00002 -0.00014 -0.00014 -0.00028 2.10643 A52 2.10400 0.00003 -0.00002 0.00018 0.00016 2.10416 A53 2.09796 -0.00003 -0.00012 -0.00016 -0.00028 2.09768 A54 2.08122 0.00000 0.00014 -0.00002 0.00012 2.08134 A55 2.10425 -0.00003 0.00000 -0.00011 -0.00011 2.10414 A56 2.08079 0.00008 0.00011 0.00043 0.00054 2.08134 A57 2.09814 -0.00004 -0.00012 -0.00032 -0.00044 2.09771 A58 2.11249 -0.00006 0.00002 -0.00027 -0.00025 2.11224 A59 2.06401 0.00009 0.00012 0.00050 0.00062 2.06463 A60 2.10669 -0.00003 -0.00013 -0.00023 -0.00036 2.10632 A61 2.10425 -0.00003 0.00000 -0.00011 -0.00011 2.10414 A62 2.09814 -0.00004 -0.00011 -0.00031 -0.00043 2.09771 A63 2.08080 0.00007 0.00011 0.00042 0.00054 2.08133 A64 2.10400 0.00003 -0.00002 0.00018 0.00016 2.10416 A65 2.09796 -0.00002 -0.00012 -0.00016 -0.00028 2.09768 A66 2.08122 0.00000 0.00014 -0.00002 0.00012 2.08134 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 0.000176 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.086134D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3959 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4506 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.4084 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.4086 -DE/DX = -0.0001 ! ! R8 R(4,13) 1.3962 -DE/DX = -0.0001 ! ! R9 R(4,14) 1.087 -DE/DX = 0.0001 ! ! R10 R(5,12) 1.4086 -DE/DX = -0.0001 ! ! R11 R(5,13) 1.4506 -DE/DX = -0.0001 ! ! R12 R(7,20) 1.3829 -DE/DX = -0.0001 ! ! R13 R(7,27) 1.0872 -DE/DX = 0.0001 ! ! R14 R(8,19) 1.3826 -DE/DX = 0.0002 ! ! R15 R(8,28) 1.0872 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3829 -DE/DX = -0.0001 ! ! R17 R(9,13) 1.4084 -DE/DX = 0.0001 ! ! R18 R(9,15) 1.0872 -DE/DX = 0.0001 ! ! R19 R(10,11) 1.4485 -DE/DX = -0.0001 ! ! R20 R(10,16) 1.4292 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3826 -DE/DX = 0.0002 ! ! R22 R(11,17) 1.4294 -DE/DX = -0.0001 ! ! R23 R(12,18) 1.0872 -DE/DX = 0.0 ! ! R24 R(16,25) 1.3591 -DE/DX = 0.0 ! ! R25 R(16,29) 1.0863 -DE/DX = 0.0001 ! ! R26 R(17,26) 1.359 -DE/DX = 0.0002 ! ! R27 R(17,30) 1.0863 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4485 -DE/DX = -0.0001 ! ! R29 R(19,21) 1.4294 -DE/DX = -0.0001 ! ! R30 R(20,24) 1.4292 -DE/DX = 0.0 ! ! R31 R(21,22) 1.359 -DE/DX = 0.0002 ! ! R32 R(21,31) 1.0863 -DE/DX = 0.0 ! ! R33 R(22,23) 1.4267 -DE/DX = -0.0001 ! ! R34 R(22,32) 1.0853 -DE/DX = 0.0 ! ! R35 R(23,24) 1.3591 -DE/DX = 0.0 ! ! R36 R(23,33) 1.0852 -DE/DX = 0.0001 ! ! R37 R(24,34) 1.0863 -DE/DX = 0.0001 ! ! R38 R(25,26) 1.4267 -DE/DX = -0.0001 ! ! R39 R(25,35) 1.0852 -DE/DX = 0.0001 ! ! R40 R(26,36) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.9173 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.048 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.0347 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 119.0594 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 122.2305 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 118.7101 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 119.0233 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 118.7458 -DE/DX = 0.0 ! ! A9 A(4,3,8) 122.2309 -DE/DX = -0.0001 ! ! A10 A(3,4,13) 121.9172 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.0346 -DE/DX = 0.0001 ! ! A12 A(13,4,14) 119.0481 -DE/DX = 0.0 ! ! A13 A(1,5,12) 122.231 -DE/DX = -0.0001 ! ! A14 A(1,5,13) 119.0234 -DE/DX = 0.0001 ! ! A15 A(12,5,13) 118.7456 -DE/DX = 0.0 ! ! A16 A(2,7,20) 121.9121 -DE/DX = -0.0001 ! ! A17 A(2,7,27) 118.7312 -DE/DX = 0.0001 ! ! A18 A(20,7,27) 119.3566 -DE/DX = 0.0 ! ! A19 A(3,8,19) 121.9063 -DE/DX = -0.0001 ! ! A20 A(3,8,28) 118.7456 -DE/DX = 0.0 ! ! A21 A(19,8,28) 119.3481 -DE/DX = 0.0 ! ! A22 A(10,9,13) 121.9118 -DE/DX = -0.0001 ! ! A23 A(10,9,15) 119.3572 -DE/DX = 0.0 ! ! A24 A(13,9,15) 118.731 -DE/DX = 0.0001 ! ! A25 A(9,10,11) 119.3764 -DE/DX = 0.0 ! ! A26 A(9,10,16) 122.2274 -DE/DX = -0.0001 ! ! A27 A(11,10,16) 118.3962 -DE/DX = 0.0001 ! ! A28 A(10,11,12) 119.3497 -DE/DX = 0.0001 ! ! A29 A(10,11,17) 118.4264 -DE/DX = 0.0 ! ! A30 A(12,11,17) 122.2239 -DE/DX = -0.0001 ! ! A31 A(5,12,11) 121.9063 -DE/DX = -0.0001 ! ! A32 A(5,12,18) 118.7456 -DE/DX = 0.0 ! ! A33 A(11,12,18) 119.3481 -DE/DX = 0.0 ! ! A34 A(4,13,5) 119.0594 -DE/DX = -0.0001 ! ! A35 A(4,13,9) 122.2304 -DE/DX = -0.0001 ! ! A36 A(5,13,9) 118.7101 -DE/DX = 0.0001 ! ! A37 A(10,16,25) 121.0361 -DE/DX = -0.0001 ! ! A38 A(10,16,29) 118.2602 -DE/DX = 0.0001 ! ! A39 A(25,16,29) 120.7037 -DE/DX = 0.0 ! ! A40 A(11,17,26) 121.0263 -DE/DX = 0.0 ! ! A41 A(11,17,30) 118.2688 -DE/DX = 0.0 ! ! A42 A(26,17,30) 120.7049 -DE/DX = 0.0 ! ! A43 A(8,19,20) 119.3496 -DE/DX = 0.0001 ! ! A44 A(8,19,21) 122.2238 -DE/DX = -0.0001 ! ! A45 A(20,19,21) 118.4267 -DE/DX = 0.0 ! ! A46 A(7,20,19) 119.3761 -DE/DX = 0.0 ! ! A47 A(7,20,24) 122.2284 -DE/DX = -0.0001 ! ! A48 A(19,20,24) 118.3955 -DE/DX = 0.0001 ! ! A49 A(19,21,22) 121.0261 -DE/DX = 0.0 ! ! A50 A(19,21,31) 118.2686 -DE/DX = 0.0 ! ! A51 A(22,21,31) 120.7053 -DE/DX = 0.0 ! ! A52 A(21,22,23) 120.5505 -DE/DX = 0.0 ! ! A53 A(21,22,32) 120.2044 -DE/DX = 0.0 ! ! A54 A(23,22,32) 119.2451 -DE/DX = 0.0 ! ! A55 A(22,23,24) 120.5646 -DE/DX = 0.0 ! ! A56 A(22,23,33) 119.2206 -DE/DX = 0.0001 ! ! A57 A(24,23,33) 120.2147 -DE/DX = 0.0 ! ! A58 A(20,24,23) 121.0366 -DE/DX = -0.0001 ! ! A59 A(20,24,34) 118.2591 -DE/DX = 0.0001 ! ! A60 A(23,24,34) 120.7043 -DE/DX = 0.0 ! ! A61 A(16,25,26) 120.5647 -DE/DX = 0.0 ! ! A62 A(16,25,35) 120.2143 -DE/DX = 0.0 ! ! A63 A(26,25,35) 119.2209 -DE/DX = 0.0001 ! ! A64 A(17,26,25) 120.5504 -DE/DX = 0.0 ! ! A65 A(17,26,36) 120.2042 -DE/DX = 0.0 ! ! A66 A(25,26,36) 119.2454 -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 0.001863 0.000000 0.000562 2 6 0 -0.012042 0.000000 1.396686 3 6 0 1.248833 0.000000 2.113836 4 6 0 2.441005 0.000000 1.387653 5 6 0 1.194034 0.000000 -0.725619 6 1 0 -0.943144 0.000000 -0.536683 7 6 0 -1.210824 0.000000 2.135910 8 6 0 1.227095 0.000000 3.522304 9 6 0 3.653693 0.000000 -0.747695 10 6 0 3.659774 0.000000 -2.130556 11 6 0 2.400661 0.000000 -2.846656 12 6 0 1.215775 0.000000 -2.134088 13 6 0 2.454908 0.000000 -0.008469 14 1 0 3.386011 0.000000 1.924899 15 1 0 4.598889 0.000000 -0.210549 16 6 0 4.872162 0.000000 -2.887418 17 6 0 2.430645 0.000000 -4.275738 18 1 0 0.270751 0.000000 -2.671589 19 6 0 0.042209 0.000000 4.234877 20 6 0 -1.216911 0.000000 3.518773 21 6 0 0.012233 0.000000 5.663959 22 6 0 -1.166777 0.000000 6.339852 23 6 0 -2.407002 0.000000 5.634589 24 6 0 -2.429288 0.000000 4.275650 25 6 0 4.849880 0.000000 -4.246358 26 6 0 3.609655 0.000000 -4.951629 27 1 0 -2.156023 0.000000 1.598770 28 1 0 2.172119 0.000000 4.059803 29 1 0 5.815119 0.000000 -2.348162 30 1 0 1.484885 0.000000 -4.810186 31 1 0 0.957996 0.000000 6.198399 32 1 0 -1.173974 0.000000 7.425084 33 1 0 -3.335713 0.000000 6.196025 34 1 0 -3.372242 0.000000 3.736386 35 1 0 5.778597 0.000000 -4.807786 36 1 0 3.616851 0.000000 -6.036861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396193 0.000000 3 C 2.453744 1.450555 0.000000 4 C 2.805965 2.453064 1.395929 0.000000 5 C 1.395927 2.441065 2.839984 2.453744 0.000000 6 H 1.087046 2.145895 3.439479 3.893011 2.145512 7 C 2.455671 1.408379 2.459756 3.727700 3.737873 8 C 3.728788 2.460429 1.408635 2.455670 4.248052 9 C 3.727701 4.246879 3.737875 2.455671 2.459759 10 C 4.233436 5.091530 4.881342 3.723331 2.837908 11 C 3.723021 4.881300 5.092464 4.234501 2.440235 12 C 2.455670 3.738168 4.248052 3.728786 1.408636 13 C 2.453062 2.839068 2.441065 1.396191 1.450555 14 H 3.893011 3.438862 2.145513 1.087046 3.439478 15 H 4.601871 4.883021 4.077456 2.685277 3.443594 16 C 5.662177 6.496846 6.175845 4.918003 4.266381 17 C 4.917899 6.176012 6.497949 5.663401 3.759329 18 H 2.685646 4.078092 4.884356 4.602982 2.153892 19 C 4.234507 2.838709 2.440236 3.723024 5.092467 20 C 3.723334 2.440279 2.837911 4.233441 4.881344 21 C 5.663406 4.267342 3.759329 4.917899 6.497951 22 C 6.446109 5.076249 4.867687 6.127019 7.449450 23 C 6.127388 4.867818 5.075512 6.445125 7.308878 24 C 4.918015 3.759190 4.266382 5.662180 6.175853 25 C 6.445122 7.448640 7.308872 6.127378 5.075511 26 C 6.127019 7.308748 7.449448 6.446102 4.867688 27 H 2.685282 2.153483 3.443593 4.601873 4.077458 28 H 4.602983 3.444235 2.153891 2.685645 4.884355 29 H 6.269805 6.926738 6.384387 5.033980 4.897660 30 H 5.034149 6.384830 6.928045 6.271154 4.094909 31 H 6.271154 4.898716 4.094904 5.034143 6.928040 32 H 7.517055 6.139354 5.837752 7.036949 8.487722 33 H 7.037270 5.837846 6.138593 7.516044 8.272108 34 H 5.033981 4.094525 4.897652 6.269800 6.384384 35 H 7.516041 8.486871 8.272098 7.037256 6.138592 36 H 7.036946 8.272030 8.487719 7.517048 5.837750 6 7 8 9 10 6 H 0.000000 7 C 2.685965 0.000000 8 C 4.602750 2.804556 0.000000 9 C 4.601677 5.654972 4.911341 0.000000 10 C 4.871066 6.474988 6.154084 1.382875 0.000000 11 C 4.064112 6.153763 6.476180 2.444531 1.448505 12 C 2.685634 4.911341 5.656403 2.804555 2.444002 13 C 3.438861 4.246877 3.738166 1.408381 2.440277 14 H 4.980057 4.601676 2.685632 2.685965 4.064684 15 H 5.551620 6.265672 5.030228 1.087162 2.137372 16 C 6.272459 7.889015 7.373673 2.462333 1.429240 17 C 5.036167 7.373570 7.890374 3.734025 2.472361 18 H 2.455884 5.030618 6.267288 3.891743 3.431937 19 C 4.872238 2.444535 1.382647 6.153766 7.321578 20 C 4.064686 1.382876 2.444009 6.474993 7.463041 21 C 6.273811 3.734032 2.462230 7.373570 8.605755 22 C 6.880171 4.204172 3.697188 8.571479 9.749021 23 C 6.342514 3.697511 4.203380 8.801452 9.854098 24 C 5.036584 2.462344 3.733185 7.889021 8.838334 25 C 6.879012 8.801448 8.571854 3.697501 2.427544 26 C 6.341902 8.571478 8.802507 4.204165 2.821518 27 H 2.455857 1.087162 3.891718 6.265676 6.908789 28 H 5.552707 3.891744 1.087188 5.030616 6.366605 29 H 6.996825 8.334913 7.450660 2.689471 2.166302 30 H 4.915094 7.450846 8.336477 4.605167 3.451168 31 H 6.998261 4.605170 2.689591 7.450839 8.756203 32 H 7.965113 5.289302 4.582229 9.492138 10.708659 33 H 7.145191 4.582541 5.288478 9.852261 10.875146 34 H 4.915246 2.689470 4.604316 8.334911 9.158071 35 H 7.963926 9.852255 9.492448 4.582527 3.414230 36 H 7.144613 9.492135 9.853353 5.289294 3.906540 11 12 13 14 15 11 C 0.000000 12 C 1.382645 0.000000 13 C 2.838705 2.460428 0.000000 14 H 4.872233 4.602749 2.145895 0.000000 15 H 3.432385 3.891717 2.153483 2.455853 0.000000 16 C 2.471838 3.733186 3.759184 5.036570 2.690781 17 C 1.429396 2.462230 4.267338 6.273805 4.607282 18 H 2.137092 1.087188 3.444234 5.552706 4.978905 19 C 7.463940 6.476184 4.881301 4.064112 6.365936 20 C 7.321579 6.154088 5.091532 4.871070 6.908790 21 C 8.839410 7.890377 6.176011 5.036164 7.453004 22 C 9.854874 8.802511 7.308747 6.341899 8.726434 23 C 9.749110 8.571864 7.448643 6.879011 9.124042 24 C 8.605560 7.373685 6.496850 6.272458 8.337941 25 C 2.820964 4.203380 4.867812 6.342502 4.043606 26 C 2.427463 3.697188 5.076245 6.880164 4.843183 27 H 6.365939 5.030233 4.883022 5.551621 6.993030 28 H 6.910240 6.267286 4.078089 2.455880 4.911733 29 H 3.450655 4.604323 4.094530 4.915243 2.459390 30 H 2.166585 2.689595 4.898717 6.998260 5.554608 31 H 9.159383 8.336473 6.384823 4.915085 7.370938 32 H 10.875968 9.853358 8.272032 7.144613 9.572296 33 H 10.708692 9.492462 8.486875 7.963925 10.198143 34 H 8.755732 7.450662 6.926732 6.996818 8.894786 35 H 3.905955 5.288479 5.837837 7.145174 4.746187 36 H 3.414165 4.582226 6.139349 7.965105 5.908494 16 17 18 19 20 16 C 0.000000 17 C 2.808637 0.000000 18 H 4.606470 2.690434 0.000000 19 C 8.605553 8.839411 6.910246 0.000000 20 C 8.838331 8.605758 6.366610 1.448513 0.000000 21 C 9.835902 10.229677 8.339556 1.429397 2.472371 22 C 11.027751 11.208577 9.125380 2.427461 2.821525 23 C 11.207624 11.028028 8.727139 2.820962 2.427549 24 C 10.228427 9.835913 7.453479 2.471834 1.429238 25 C 1.359123 2.419413 4.842346 9.749105 9.854096 26 C 2.419688 1.359004 4.043125 9.854875 9.749023 27 H 8.337942 7.453010 4.911741 3.432388 2.137368 28 H 7.453463 8.339550 6.994772 2.137094 3.431945 29 H 1.086262 3.894896 5.553793 8.755734 9.158077 30 H 3.894956 1.086322 2.459211 9.159393 8.756213 31 H 9.893067 10.577157 8.896572 2.166583 3.451176 32 H 11.954224 12.243469 10.199512 3.414165 3.906547 33 H 12.242474 11.954443 9.572940 3.905952 3.414235 34 H 10.575679 9.892807 7.371129 3.450648 2.166288 35 H 2.123543 3.389965 5.907597 10.708683 10.875142 36 H 3.390397 2.123355 4.745675 10.875967 10.708659 21 22 23 24 25 21 C 0.000000 22 C 1.359005 0.000000 23 C 2.419413 1.426728 0.000000 24 C 2.808634 2.419683 1.359122 0.000000 25 C 11.028020 12.176535 12.259504 11.207627 0.000000 26 C 11.208575 12.260173 12.176542 11.027761 1.426732 27 H 4.607287 4.843188 4.043616 2.690792 9.124045 28 H 2.690433 4.043124 4.842345 4.606468 8.727125 29 H 9.892804 11.145782 11.459824 10.575686 2.129516 30 H 10.577165 11.461006 11.146305 9.893087 3.411904 31 H 1.086321 2.129476 3.411904 3.894953 11.146287 32 H 2.123358 1.085256 2.173990 3.390391 13.134283 33 H 3.389961 2.173700 1.085226 2.123546 13.268282 34 H 3.894895 3.412054 2.129522 1.086263 11.459821 35 H 11.954430 13.134232 13.268278 12.242475 1.085227 36 H 12.243466 13.268990 13.134288 11.954232 2.173996 26 27 28 29 30 26 C 0.000000 27 H 8.726440 0.000000 28 H 9.125372 4.978906 0.000000 29 H 3.412054 8.894794 7.371123 0.000000 30 H 2.129472 7.370951 8.896572 4.981213 0.000000 31 H 11.460995 5.554611 2.459205 9.830328 11.021186 32 H 13.268992 5.908499 4.745678 12.015147 12.520837 33 H 13.134243 4.746201 5.907594 12.519619 12.015609 34 H 11.145783 2.459389 5.553786 11.019497 9.830340 35 H 2.173707 10.198144 9.572921 2.459895 4.293712 36 H 1.085255 9.572299 10.199503 4.294052 2.459676 31 32 33 34 35 31 H 0.000000 32 H 2.459685 0.000000 33 H 4.293710 2.486705 0.000000 34 H 4.981211 4.294051 2.459910 0.000000 35 H 12.015585 14.070585 14.288265 12.519614 0.000000 36 H 12.520826 14.289015 14.070595 12.015147 2.486719 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 0.000096 -1.402985 0.000000 2 6 0 1.220532 -0.724832 0.000000 3 6 0 1.220532 0.725723 0.000000 4 6 0 -0.000099 1.402979 0.000000 5 6 0 -1.220533 -0.725729 0.000000 6 1 0 0.000311 -2.490031 0.000000 7 6 0 2.455767 -1.401387 0.000000 8 6 0 2.455571 1.403169 0.000000 9 6 0 -2.455770 1.401383 0.000000 10 6 0 -3.660809 0.722986 0.000000 11 6 0 -3.660768 -0.725519 0.000000 12 6 0 -2.455574 -1.403172 0.000000 13 6 0 -1.220533 0.724826 0.000000 14 1 0 -0.000313 2.490025 0.000000 15 1 0 -2.456165 2.488544 0.000000 16 6 0 -4.918102 1.402648 0.000000 17 6 0 -4.917802 -1.405989 0.000000 18 1 0 -2.455573 -2.490360 0.000000 19 6 0 3.660769 0.725517 0.000000 20 6 0 3.660810 -0.722995 0.000000 21 6 0 4.917799 1.405995 0.000000 22 6 0 6.088208 0.715316 0.000000 23 6 0 6.088331 -0.711412 0.000000 24 6 0 4.918111 -1.402640 0.000000 25 6 0 -6.088326 0.711423 0.000000 26 6 0 -6.088210 -0.715309 0.000000 27 1 0 2.456168 -2.488549 0.000000 28 1 0 2.455567 2.490357 0.000000 29 1 0 -4.915556 2.488907 0.000000 30 1 0 -4.914783 -2.492307 0.000000 31 1 0 4.914771 2.492311 0.000000 32 1 0 7.035090 1.245595 0.000000 33 1 0 7.035504 -1.241110 0.000000 34 1 0 4.915556 -2.488900 0.000000 35 1 0 -7.035494 1.241130 0.000000 36 1 0 -7.035090 -1.245589 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3304275 0.1184772 0.1087893 ********************************************************************** 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 -- -10.22270 -10.22269 -10.22236 -10.22233 -10.22193 Alpha occ. eigenvalues -- -10.22193 -10.22157 -10.22157 -10.21389 -10.21388 Alpha occ. eigenvalues -- -10.21359 -10.21359 -10.21354 -10.21354 -10.21353 Alpha occ. eigenvalues -- -10.21353 -10.21330 -10.21330 -10.21266 -10.21266 Alpha occ. eigenvalues -- -10.21254 -10.21254 -0.89578 -0.88070 -0.85684 Alpha occ. eigenvalues -- -0.82450 -0.79759 -0.78428 -0.78215 -0.75818 Alpha occ. eigenvalues -- -0.74042 -0.72619 -0.68770 -0.66961 -0.62168 Alpha occ. eigenvalues -- -0.61811 -0.60547 -0.59363 -0.58649 -0.56986 Alpha occ. eigenvalues -- -0.51877 -0.51759 -0.51400 -0.48732 -0.47503 Alpha occ. eigenvalues -- -0.46092 -0.45016 -0.44486 -0.44445 -0.42742 Alpha occ. eigenvalues -- -0.41989 -0.41366 -0.40568 -0.40510 -0.40394 Alpha occ. eigenvalues -- -0.39368 -0.39100 -0.38649 -0.36898 -0.35696 Alpha occ. eigenvalues -- -0.34890 -0.34163 -0.32518 -0.32358 -0.31750 Alpha occ. eigenvalues -- -0.31560 -0.30400 -0.28381 -0.27080 -0.25228 Alpha occ. eigenvalues -- -0.23001 -0.21061 -0.16244 Alpha virt. eigenvalues -- -0.09634 -0.04184 -0.02252 0.00450 0.02676 Alpha virt. eigenvalues -- 0.03472 0.04812 0.09134 0.09637 0.09689 Alpha virt. eigenvalues -- 0.09990 0.11806 0.12154 0.13114 0.14499 Alpha virt. eigenvalues -- 0.15327 0.15359 0.16971 0.17338 0.17861 Alpha virt. eigenvalues -- 0.18262 0.18874 0.20163 0.21759 0.22753 Alpha virt. eigenvalues -- 0.22891 0.24837 0.25105 0.27109 0.28093 Alpha virt. eigenvalues -- 0.29804 0.30522 0.30982 0.31344 0.33151 Alpha virt. eigenvalues -- 0.33289 0.34111 0.35820 0.37925 0.40884 Alpha virt. eigenvalues -- 0.43884 0.45177 0.46193 0.49881 0.50979 Alpha virt. eigenvalues -- 0.51275 0.53060 0.53203 0.54482 0.56196 Alpha virt. eigenvalues -- 0.56718 0.57401 0.58348 0.58535 0.58583 Alpha virt. eigenvalues -- 0.59804 0.60363 0.61857 0.61999 0.62181 Alpha virt. eigenvalues -- 0.63029 0.63043 0.63373 0.64225 0.64314 Alpha virt. eigenvalues -- 0.64346 0.64488 0.64690 0.65317 0.65429 Alpha virt. eigenvalues -- 0.65795 0.66398 0.66688 0.66798 0.67340 Alpha virt. eigenvalues -- 0.67519 0.67848 0.69948 0.70255 0.70818 Alpha virt. eigenvalues -- 0.71589 0.73820 0.75300 0.76563 0.77449 Alpha virt. eigenvalues -- 0.82063 0.82536 0.82669 0.84419 0.84876 Alpha virt. eigenvalues -- 0.85097 0.85380 0.86077 0.86248 0.86425 Alpha virt. eigenvalues -- 0.86476 0.86731 0.86733 0.87324 0.87796 Alpha virt. eigenvalues -- 0.88391 0.91030 0.93290 0.93762 0.94323 Alpha virt. eigenvalues -- 0.94354 1.00558 1.00841 1.02682 1.03265 Alpha virt. eigenvalues -- 1.03900 1.04684 1.05533 1.07273 1.08159 Alpha virt. eigenvalues -- 1.08658 1.10410 1.11362 1.11372 1.12866 Alpha virt. eigenvalues -- 1.13655 1.16180 1.17079 1.20906 1.21248 Alpha virt. eigenvalues -- 1.21490 1.21498 1.21935 1.23386 1.23618 Alpha virt. eigenvalues -- 1.24201 1.24635 1.24747 1.26865 1.27660 Alpha virt. eigenvalues -- 1.28072 1.31093 1.32063 1.33024 1.34418 Alpha virt. eigenvalues -- 1.34429 1.34451 1.34840 1.34917 1.35424 Alpha virt. eigenvalues -- 1.38230 1.40399 1.40708 1.40714 1.40949 Alpha virt. eigenvalues -- 1.42711 1.43482 1.45353 1.48271 1.48835 Alpha virt. eigenvalues -- 1.51214 1.54597 1.55858 1.58476 1.60237 Alpha virt. eigenvalues -- 1.61832 1.64013 1.65022 1.67083 1.67245 Alpha virt. eigenvalues -- 1.67460 1.74786 1.75567 1.76044 1.76527 Alpha virt. eigenvalues -- 1.78056 1.79237 1.81417 1.82519 1.82978 Alpha virt. eigenvalues -- 1.83159 1.83793 1.84840 1.86486 1.88340 Alpha virt. eigenvalues -- 1.88995 1.89291 1.89522 1.90792 1.91302 Alpha virt. eigenvalues -- 1.92210 1.92735 1.94435 1.94728 1.95635 Alpha virt. eigenvalues -- 1.96878 1.97279 2.00822 2.00825 2.00868 Alpha virt. eigenvalues -- 2.02453 2.02579 2.02968 2.04084 2.05673 Alpha virt. eigenvalues -- 2.06207 2.06945 2.08342 2.08976 2.10653 Alpha virt. eigenvalues -- 2.11231 2.13471 2.13786 2.16624 2.20326 Alpha virt. eigenvalues -- 2.20912 2.20918 2.22901 2.22982 2.25007 Alpha virt. eigenvalues -- 2.29029 2.29436 2.29977 2.30771 2.31566 Alpha virt. eigenvalues -- 2.31768 2.32121 2.35073 2.35944 2.37629 Alpha virt. eigenvalues -- 2.38292 2.38432 2.38537 2.40366 2.41197 Alpha virt. eigenvalues -- 2.41303 2.41468 2.42415 2.46577 2.46580 Alpha virt. eigenvalues -- 2.47636 2.48733 2.49897 2.51178 2.52286 Alpha virt. eigenvalues -- 2.52801 2.52986 2.54571 2.56321 2.56811 Alpha virt. eigenvalues -- 2.58655 2.60487 2.60973 2.61489 2.62553 Alpha virt. eigenvalues -- 2.62632 2.63044 2.63214 2.63843 2.64368 Alpha virt. eigenvalues -- 2.64811 2.67787 2.69123 2.71534 2.72027 Alpha virt. eigenvalues -- 2.72368 2.73204 2.76027 2.76431 2.76853 Alpha virt. eigenvalues -- 2.77147 2.79856 2.84299 2.86070 2.88698 Alpha virt. eigenvalues -- 2.88731 2.91971 2.92433 2.94705 2.95161 Alpha virt. eigenvalues -- 2.95237 3.00018 3.00184 3.06148 3.07797 Alpha virt. eigenvalues -- 3.12252 3.13090 3.13796 3.18812 3.19610 Alpha virt. eigenvalues -- 3.24331 3.24368 3.27497 3.27523 3.28954 Alpha virt. eigenvalues -- 3.30288 3.34341 3.36503 3.37820 3.42226 Alpha virt. eigenvalues -- 3.44552 3.45149 3.46487 3.49064 3.49515 Alpha virt. eigenvalues -- 3.57243 3.70881 3.79707 3.88037 3.88938 Alpha virt. eigenvalues -- 3.96295 3.96624 3.97377 3.98925 4.01755 Alpha virt. eigenvalues -- 4.01797 4.02349 4.02382 4.04021 4.07052 Alpha virt. eigenvalues -- 4.11487 4.15999 4.23312 4.27935 4.31901 Alpha virt. eigenvalues -- 4.36798 4.39887 4.45517 4.51374 4.68124 Alpha virt. eigenvalues -- 4.83945 4.95596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049110 0.490548 -0.040733 -0.052702 0.490604 0.377060 2 C 0.490548 4.757913 0.475570 -0.040789 -0.032900 -0.036814 3 C -0.040733 0.475570 4.757905 0.490603 -0.018832 0.003654 4 C -0.052702 -0.040789 0.490603 5.049111 -0.040733 0.000248 5 C 0.490604 -0.032900 -0.018832 -0.040733 4.757904 -0.036829 6 H 0.377060 -0.036814 0.003654 0.000248 -0.036829 0.573991 7 C -0.056347 0.467244 -0.039515 0.007270 0.003667 -0.005567 8 C 0.007248 -0.039471 0.467175 -0.056347 0.000103 -0.000137 9 C 0.007270 0.000104 0.003667 -0.056347 -0.039514 -0.000138 10 C 0.000111 -0.000001 -0.000122 0.003631 -0.019080 0.000014 11 C 0.003635 -0.000122 -0.000001 0.000109 -0.032633 0.000043 12 C -0.056347 0.003663 0.000103 0.007248 0.467173 -0.005568 13 C -0.040790 -0.018854 -0.032900 0.490549 0.475570 0.003660 14 H 0.000248 0.003660 -0.036829 0.377060 0.003654 0.000018 15 H -0.000136 0.000012 0.000039 -0.005445 0.003591 0.000002 16 C -0.000002 0.000000 0.000001 -0.000099 0.000096 0.000000 17 C -0.000099 0.000001 0.000000 -0.000002 0.003940 -0.000005 18 H -0.005444 0.000039 0.000012 -0.000135 -0.037258 0.005553 19 C 0.000109 -0.019058 -0.032633 0.003635 -0.000001 0.000014 20 C 0.003631 -0.032648 -0.019080 0.000111 -0.000122 0.000043 21 C -0.000002 0.000096 0.003940 -0.000099 0.000000 0.000000 22 C 0.000000 0.000015 -0.000162 0.000001 0.000000 0.000000 23 C 0.000001 -0.000162 0.000015 0.000000 0.000000 0.000000 24 C -0.000099 0.003943 0.000096 -0.000002 0.000001 -0.000005 25 C 0.000000 0.000000 0.000000 0.000001 0.000015 0.000000 26 C 0.000001 0.000000 0.000000 0.000000 -0.000162 0.000000 27 H -0.005445 -0.037277 0.003591 -0.000136 0.000039 0.005553 28 H -0.000135 0.003584 -0.037258 -0.005444 0.000012 0.000002 29 H 0.000000 0.000000 0.000000 -0.000004 0.000008 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000068 0.000001 31 H 0.000000 0.000008 0.000068 -0.000004 0.000000 0.000000 32 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 33 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 34 H -0.000004 0.000067 0.000008 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 0.000002 0.000000 7 8 9 10 11 12 1 C -0.056347 0.007248 0.007270 0.000111 0.003635 -0.056347 2 C 0.467244 -0.039471 0.000104 -0.000001 -0.000122 0.003663 3 C -0.039515 0.467175 0.003667 -0.000122 -0.000001 0.000103 4 C 0.007270 -0.056347 -0.056347 0.003631 0.000109 0.007248 5 C 0.003667 0.000103 -0.039514 -0.019080 -0.032633 0.467173 6 H -0.005567 -0.000137 -0.000138 0.000014 0.000043 -0.005568 7 C 5.050165 -0.053249 -0.000002 0.000000 0.000001 -0.000099 8 C -0.053249 5.050172 -0.000099 0.000001 0.000000 -0.000002 9 C -0.000002 -0.000099 5.050164 0.514911 -0.041902 -0.053250 10 C 0.000000 0.000001 0.514911 4.747902 0.481082 -0.041951 11 C 0.000001 0.000000 -0.041902 0.481082 4.747837 0.514950 12 C -0.000099 -0.000002 -0.053250 -0.041951 0.514950 5.050174 13 C 0.000104 0.003663 0.467242 -0.032648 -0.019058 -0.039471 14 H -0.000138 -0.005568 -0.005567 0.000043 0.000014 -0.000137 15 H 0.000000 -0.000005 0.377291 -0.037006 0.003750 0.000249 16 C 0.000000 0.000000 -0.058273 0.465952 -0.040347 0.006948 17 C 0.000000 0.000000 0.006932 -0.040322 0.465912 -0.058276 18 H -0.000005 0.000000 0.000249 0.003755 -0.037020 0.377296 19 C -0.041902 0.514948 0.000001 0.000000 0.000000 0.000000 20 C 0.514911 -0.041950 0.000000 0.000000 0.000000 0.000001 21 C 0.006932 -0.058276 0.000000 0.000000 0.000000 0.000000 22 C -0.000080 0.004062 0.000000 0.000000 0.000000 0.000000 23 C 0.004059 -0.000079 0.000000 0.000000 0.000000 0.000000 24 C -0.058273 0.006948 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.004059 -0.036912 -0.023657 -0.000079 26 C 0.000000 0.000000 -0.000080 -0.023636 -0.036885 0.004062 27 H 0.377290 0.000249 0.000000 0.000000 0.000000 -0.000005 28 H 0.000249 0.377296 -0.000005 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.005587 -0.039574 0.003652 -0.000124 30 H 0.000000 0.000000 -0.000124 0.003646 -0.039563 -0.005587 31 H -0.000124 -0.005587 0.000000 0.000000 0.000000 0.000000 32 H 0.000005 -0.000129 0.000000 0.000000 0.000000 0.000000 33 H -0.000129 0.000005 0.000000 0.000000 0.000000 0.000000 34 H -0.005587 -0.000124 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.000129 0.003238 0.000415 0.000005 36 H 0.000000 0.000000 0.000005 0.000415 0.003238 -0.000129 13 14 15 16 17 18 1 C -0.040790 0.000248 -0.000136 -0.000002 -0.000099 -0.005444 2 C -0.018854 0.003660 0.000012 0.000000 0.000001 0.000039 3 C -0.032900 -0.036829 0.000039 0.000001 0.000000 0.000012 4 C 0.490549 0.377060 -0.005445 -0.000099 -0.000002 -0.000135 5 C 0.475570 0.003654 0.003591 0.000096 0.003940 -0.037258 6 H 0.003660 0.000018 0.000002 0.000000 -0.000005 0.005553 7 C 0.000104 -0.000138 0.000000 0.000000 0.000000 -0.000005 8 C 0.003663 -0.005568 -0.000005 0.000000 0.000000 0.000000 9 C 0.467242 -0.005567 0.377291 -0.058273 0.006932 0.000249 10 C -0.032648 0.000043 -0.037006 0.465952 -0.040322 0.003755 11 C -0.019058 0.000014 0.003750 -0.040347 0.465912 -0.037020 12 C -0.039471 -0.000137 0.000249 0.006948 -0.058276 0.377296 13 C 4.757915 -0.036814 -0.037277 0.003943 0.000096 0.003584 14 H -0.036814 0.573991 0.005553 -0.000005 0.000000 0.000002 15 H -0.037277 0.005553 0.574760 -0.005807 -0.000134 0.000018 16 C 0.003943 -0.000005 -0.005807 4.908185 -0.037492 -0.000135 17 C 0.000096 0.000000 -0.000134 -0.037492 4.908182 -0.005809 18 H 0.003584 0.000002 0.000018 -0.000135 -0.005809 0.574750 19 C -0.000122 0.000043 0.000000 0.000000 0.000000 0.000000 20 C -0.000001 0.000014 0.000000 0.000000 0.000000 0.000000 21 C 0.000001 -0.000005 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 -0.000162 0.000000 0.000088 0.573004 -0.043906 0.000012 26 C 0.000015 0.000000 0.000012 -0.043855 0.573018 0.000088 27 H 0.000012 0.000002 0.000000 0.000000 0.000000 0.000001 28 H 0.000039 0.005553 0.000001 0.000000 0.000000 0.000000 29 H 0.000067 0.000001 0.005458 0.383392 0.000163 0.000002 30 H 0.000008 0.000000 0.000002 0.000162 0.383399 0.005459 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 0.000002 0.000000 -0.000011 -0.033797 0.003728 0.000000 36 H 0.000000 0.000000 0.000000 0.003723 -0.033808 -0.000011 19 20 21 22 23 24 1 C 0.000109 0.003631 -0.000002 0.000000 0.000001 -0.000099 2 C -0.019058 -0.032648 0.000096 0.000015 -0.000162 0.003943 3 C -0.032633 -0.019080 0.003940 -0.000162 0.000015 0.000096 4 C 0.003635 0.000111 -0.000099 0.000001 0.000000 -0.000002 5 C -0.000001 -0.000122 0.000000 0.000000 0.000000 0.000001 6 H 0.000014 0.000043 0.000000 0.000000 0.000000 -0.000005 7 C -0.041902 0.514911 0.006932 -0.000080 0.004059 -0.058273 8 C 0.514948 -0.041950 -0.058276 0.004062 -0.000079 0.006948 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 -0.000122 -0.000001 0.000001 0.000000 0.000000 0.000000 14 H 0.000043 0.000014 -0.000005 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 4.747845 0.481079 0.465913 -0.036885 -0.023658 -0.040347 20 C 0.481079 4.747900 -0.040322 -0.023636 -0.036912 0.465954 21 C 0.465913 -0.040322 4.908181 0.573017 -0.043906 -0.037493 22 C -0.036885 -0.023636 0.573017 4.869506 0.470183 -0.043855 23 C -0.023658 -0.036912 -0.043906 0.470183 4.869586 0.573005 24 C -0.040347 0.465954 -0.037493 -0.043855 0.573005 4.908184 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 0.003750 -0.037006 -0.000134 0.000012 0.000088 -0.005807 28 H -0.037020 0.003755 -0.005809 0.000088 0.000012 -0.000135 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 -0.039563 0.003646 0.383399 -0.036913 0.003999 0.000162 32 H 0.003238 0.000415 -0.033808 0.385291 -0.037575 0.003723 33 H 0.000415 0.003238 0.003728 -0.037606 0.385299 -0.033797 34 H 0.003652 -0.039575 0.000163 0.003997 -0.036910 0.383391 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 -0.005445 -0.000135 0.000000 -0.000004 2 C 0.000000 0.000000 -0.037277 0.003584 0.000000 0.000000 3 C 0.000000 0.000000 0.003591 -0.037258 0.000000 0.000000 4 C 0.000001 0.000000 -0.000136 -0.005444 -0.000004 0.000000 5 C 0.000015 -0.000162 0.000039 0.000012 0.000008 0.000068 6 H 0.000000 0.000000 0.005553 0.000002 0.000000 0.000001 7 C 0.000000 0.000000 0.377290 0.000249 0.000000 0.000000 8 C 0.000000 0.000000 0.000249 0.377296 0.000000 0.000000 9 C 0.004059 -0.000080 0.000000 -0.000005 -0.005587 -0.000124 10 C -0.036912 -0.023636 0.000000 0.000000 -0.039574 0.003646 11 C -0.023657 -0.036885 0.000000 0.000000 0.003652 -0.039563 12 C -0.000079 0.004062 -0.000005 0.000000 -0.000124 -0.005587 13 C -0.000162 0.000015 0.000012 0.000039 0.000067 0.000008 14 H 0.000000 0.000000 0.000002 0.005553 0.000001 0.000000 15 H 0.000088 0.000012 0.000000 0.000001 0.005458 0.000002 16 C 0.573004 -0.043855 0.000000 0.000000 0.383392 0.000162 17 C -0.043906 0.573018 0.000000 0.000000 0.000163 0.383399 18 H 0.000012 0.000088 0.000001 0.000000 0.000002 0.005459 19 C 0.000000 0.000000 0.003750 -0.037020 0.000000 0.000000 20 C 0.000000 0.000000 -0.037006 0.003755 0.000000 0.000000 21 C 0.000000 0.000000 -0.000134 -0.005809 0.000000 0.000000 22 C 0.000000 0.000000 0.000012 0.000088 0.000000 0.000000 23 C 0.000000 0.000000 0.000088 0.000012 0.000000 0.000000 24 C 0.000000 0.000000 -0.005807 -0.000135 0.000000 0.000000 25 C 4.869590 0.470181 0.000000 0.000000 -0.036910 0.003999 26 C 0.470181 4.869506 0.000000 0.000000 0.003997 -0.036913 27 H 0.000000 0.000000 0.574761 0.000018 0.000000 0.000000 28 H 0.000000 0.000000 0.000018 0.574750 0.000000 0.000000 29 H -0.036910 0.003997 0.000000 0.000000 0.573937 0.000015 30 H 0.003999 -0.036913 0.000000 0.000000 0.000015 0.573918 31 H 0.000000 0.000000 0.000002 0.005459 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000 33 H 0.000000 0.000000 -0.000011 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.005459 0.000002 0.000000 0.000000 35 H 0.385298 -0.037606 0.000000 0.000000 -0.005800 -0.000146 36 H -0.037575 0.385291 0.000000 0.000000 -0.000145 -0.005800 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 0.000002 0.000067 0.000000 0.000000 3 C 0.000068 0.000002 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 0.000002 6 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C -0.000124 0.000005 -0.000129 -0.005587 0.000000 0.000000 8 C -0.005587 -0.000129 0.000005 -0.000124 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 -0.000129 0.000005 10 C 0.000000 0.000000 0.000000 0.000000 0.003238 0.000415 11 C 0.000000 0.000000 0.000000 0.000000 0.000415 0.003238 12 C 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000129 13 C 0.000000 0.000000 0.000000 0.000000 0.000002 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 -0.000011 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.033797 0.003723 17 C 0.000000 0.000000 0.000000 0.000000 0.003728 -0.033808 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 19 C -0.039563 0.003238 0.000415 0.003652 0.000000 0.000000 20 C 0.003646 0.000415 0.003238 -0.039575 0.000000 0.000000 21 C 0.383399 -0.033808 0.003728 0.000163 0.000000 0.000000 22 C -0.036913 0.385291 -0.037606 0.003997 0.000000 0.000000 23 C 0.003999 -0.037575 0.385299 -0.036910 0.000000 0.000000 24 C 0.000162 0.003723 -0.033797 0.383391 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.385298 -0.037575 26 C 0.000000 0.000000 0.000000 0.000000 -0.037606 0.385291 27 H 0.000002 0.000000 -0.000011 0.005459 0.000000 0.000000 28 H 0.005459 -0.000011 0.000000 0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.005800 -0.000145 30 H 0.000000 0.000000 0.000000 0.000000 -0.000146 -0.005800 31 H 0.573918 -0.005800 -0.000146 0.000015 0.000000 0.000000 32 H -0.005800 0.568482 -0.004564 -0.000145 0.000000 0.000000 33 H -0.000146 -0.004564 0.568499 -0.005800 0.000000 0.000000 34 H 0.000015 -0.000145 -0.005800 0.573940 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.568500 -0.004564 36 H 0.000000 0.000000 0.000000 0.000000 -0.004564 0.568481 Mulliken atomic charges: 1 1 C -0.171286 2 C 0.051629 3 C 0.051617 4 C -0.171286 5 C 0.051618 6 H 0.115206 7 C -0.170880 8 C -0.170846 9 C -0.170878 10 C 0.046553 11 C 0.046550 12 C -0.170847 13 C 0.051627 14 H 0.115205 15 H 0.114994 16 C -0.125592 17 C -0.125516 18 H 0.114997 19 C 0.046546 20 C 0.046556 21 C -0.125515 22 C -0.127035 23 C -0.127046 24 C -0.125593 25 C -0.127048 26 C -0.127034 27 H 0.114993 28 H 0.114997 29 H 0.117452 30 H 0.117460 31 H 0.117460 32 H 0.120878 33 H 0.120867 34 H 0.117451 35 H 0.120867 36 H 0.120878 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056080 2 C 0.051629 3 C 0.051617 4 C -0.056080 5 C 0.051618 7 C -0.055886 8 C -0.055849 9 C -0.055884 10 C 0.046553 11 C 0.046550 12 C -0.055850 13 C 0.051627 16 C -0.008140 17 C -0.008056 19 C 0.046546 20 C 0.046556 21 C -0.008055 22 C -0.006157 23 C -0.006179 24 C -0.008142 25 C -0.006181 26 C -0.006156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9236.3998 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= -104.4887 YY= -107.4240 ZZ= -132.7815 XY= 0.0119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4093 YY= 7.4741 ZZ= -17.8834 XY= 0.0119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10025.0576 YYYY= -1072.3151 ZZZZ= -134.7524 XXXY= -1.1934 XXXZ= 0.0000 YYYX= -1.5868 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1894.1419 XXZZ= -2128.1872 YYZZ= -243.7646 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6744 N-N= 1.498543563327D+03 E-N=-4.950717704353D+03 KE= 8.330621294487D+02 Symmetry A' KE= 8.095501527220D+02 Symmetry A" KE= 2.351197672667D+01 1\1\GINC-TITAN01-2015\FOpt\RHSEH1PBE\4-31G**\C22H14\TCC\30-Nov-2015\0\ \# 4-31g** HSEH1PBE opt\\pentaceno HSEH1PBE|4-31G**\\0,1\C,0.001862589 9,0.,0.000562014\C,-0.012042382,0.,1.3966862338\C,1.2488326907,0.,2.11 38360828\C,2.4410052293,0.,1.3876527915\C,1.194033512,0.,-0.7256192986 \H,-0.9431435353,0.,-0.5366832948\C,-1.2108241807,0.,2.135910458\C,1.2 27094644,0.,3.5223037853\C,3.6536929786,0.,-0.7476946337\C,3.659774285 3,0.,-2.1305559289\C,2.4006606691,0.,-2.8466564601\C,1.2157752747,0.,- 2.1340876861\C,2.4549083918,0.,-0.0084693946\H,3.3860108008,0.,1.92489 88434\H,4.5988889397,0.,-0.2105494587\C,4.8721624697,0.,-2.8874182256\ C,2.430644679,0.,-4.2757384182\H,0.2707513583,0.,-2.6715891963\C,0.042 2091174,0.,4.2348767385\C,-1.2169114135,0.,3.5187727252\C,0.0122325811 ,0.,5.6639589705\C,-1.1667766811,0.,6.3398519774\C,-2.4070016531,0.,5. 634588845\C,-2.429288408,0.,4.2756498181\C,4.8498796715,0.,-4.24635844 58\C,3.6096547864,0.,-4.9516290529\H,-2.1560229021,0.,1.5987695377\H,2 .1721194782,0.,4.0598030482\H,5.8151188392,0.,-2.3481617828\H,1.484885 4507,0.,-4.8101860197\H,0.9579955133,0.,6.1983986097\H,-1.17397409,0., 7.4250841875\H,-3.3357133776,0.,6.1960250752\H,-3.3722419345,0.,3.7363 859174\H,5.7785972569,0.,-4.8077855821\H,3.6168507343,0.,-6.0368605891 \\Version=EM64L-G09RevA.01\State=1-A'\HF=-845.0663455\RMSD=3.809e-09\R MSF=9.534e-05\Dipole=0.0000081,0.,0.0000013\Quadrupole=6.0826115,-13.2 958688,7.2132574,0.,-0.9333113,0.\PG=CS [SG(C22H14)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 52 minutes 14.0 seconds. File lengths (MBytes): RWF= 109 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 15:19:48 2015. Initial command: /home/tcc/bin/g09/l1.exe /home/tcc/tests/sf/Gau-25559.inp -scrdir=/home/tcc/tests/sf/ Entering Link 1 = /home/tcc/bin/g09/l1.exe PID= 25939. 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 30-Nov-2015 ****************************************** %chk=009-pentaceno-HSEH1PBE %nproc=4 Will use up to 4 processors via shared memory. %mem=1GB -------------------------------------------------------- #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 Mon Nov 30 15:19:48 2015, MaxMem= 134217728 cpu: 0.2 (Enter /home/tcc/bin/g09/l101.exe) -------------------------- pentaceno HSEH1PBE|4-31G** -------------------------- Redundant internal coordinates taken from checkpoint file: 009-pentaceno-HSEH1PBE.chk Charge = 0 Multiplicity = 1 C,0,0.0018625899,0.,0.000562014 C,0,-0.012042382,0.,1.3966862338 C,0,1.2488326907,0.,2.1138360828 C,0,2.4410052293,0.,1.3876527915 C,0,1.194033512,0.,-0.7256192986 H,0,-0.9431435353,0.,-0.5366832948 C,0,-1.2108241807,0.,2.135910458 C,0,1.227094644,0.,3.5223037853 C,0,3.6536929786,0.,-0.7476946337 C,0,3.6597742853,0.,-2.1305559289 C,0,2.4006606691,0.,-2.8466564601 C,0,1.2157752747,0.,-2.1340876861 C,0,2.4549083918,0.,-0.0084693946 H,0,3.3860108008,0.,1.9248988434 H,0,4.5988889397,0.,-0.2105494587 C,0,4.8721624697,0.,-2.8874182256 C,0,2.430644679,0.,-4.2757384182 H,0,0.2707513583,0.,-2.6715891963 C,0,0.0422091174,0.,4.2348767385 C,0,-1.2169114135,0.,3.5187727252 C,0,0.0122325811,0.,5.6639589705 C,0,-1.1667766811,0.,6.3398519774 C,0,-2.4070016531,0.,5.634588845 C,0,-2.429288408,0.,4.2756498181 C,0,4.8498796715,0.,-4.2463584458 C,0,3.6096547864,0.,-4.9516290529 H,0,-2.1560229021,0.,1.5987695377 H,0,2.1721194782,0.,4.0598030482 H,0,5.8151188392,0.,-2.3481617828 H,0,1.4848854507,0.,-4.8101860197 H,0,0.9579955133,0.,6.1983986097 H,0,-1.17397409,0.,7.4250841875 H,0,-3.3357133776,0.,6.1960250752 H,0,-3.3722419345,0.,3.7363859174 H,0,5.7785972569,0.,-4.8077855821 H,0,3.6168507343,0.,-6.0368605891 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 Mon Nov 30 15:19:48 2015, MaxMem= 134217728 cpu: 0.4 (Enter /home/tcc/bin/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001863 0.000000 0.000562 2 6 0 -0.012042 0.000000 1.396686 3 6 0 1.248833 0.000000 2.113836 4 6 0 2.441005 0.000000 1.387653 5 6 0 1.194034 0.000000 -0.725619 6 1 0 -0.943144 0.000000 -0.536683 7 6 0 -1.210824 0.000000 2.135910 8 6 0 1.227095 0.000000 3.522304 9 6 0 3.653693 0.000000 -0.747695 10 6 0 3.659774 0.000000 -2.130556 11 6 0 2.400661 0.000000 -2.846656 12 6 0 1.215775 0.000000 -2.134088 13 6 0 2.454908 0.000000 -0.008469 14 1 0 3.386011 0.000000 1.924899 15 1 0 4.598889 0.000000 -0.210549 16 6 0 4.872162 0.000000 -2.887418 17 6 0 2.430645 0.000000 -4.275738 18 1 0 0.270751 0.000000 -2.671589 19 6 0 0.042209 0.000000 4.234877 20 6 0 -1.216911 0.000000 3.518773 21 6 0 0.012233 0.000000 5.663959 22 6 0 -1.166777 0.000000 6.339852 23 6 0 -2.407002 0.000000 5.634589 24 6 0 -2.429288 0.000000 4.275650 25 6 0 4.849880 0.000000 -4.246358 26 6 0 3.609655 0.000000 -4.951629 27 1 0 -2.156023 0.000000 1.598770 28 1 0 2.172119 0.000000 4.059803 29 1 0 5.815119 0.000000 -2.348162 30 1 0 1.484885 0.000000 -4.810186 31 1 0 0.957996 0.000000 6.198399 32 1 0 -1.173974 0.000000 7.425084 33 1 0 -3.335713 0.000000 6.196025 34 1 0 -3.372242 0.000000 3.736386 35 1 0 5.778597 0.000000 -4.807786 36 1 0 3.616851 0.000000 -6.036861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396193 0.000000 3 C 2.453744 1.450555 0.000000 4 C 2.805965 2.453064 1.395929 0.000000 5 C 1.395927 2.441065 2.839984 2.453744 0.000000 6 H 1.087046 2.145895 3.439479 3.893011 2.145512 7 C 2.455671 1.408379 2.459756 3.727700 3.737873 8 C 3.728788 2.460429 1.408635 2.455670 4.248052 9 C 3.727701 4.246879 3.737875 2.455671 2.459759 10 C 4.233436 5.091530 4.881342 3.723331 2.837908 11 C 3.723021 4.881300 5.092464 4.234501 2.440235 12 C 2.455670 3.738168 4.248052 3.728786 1.408636 13 C 2.453062 2.839068 2.441065 1.396191 1.450555 14 H 3.893011 3.438862 2.145513 1.087046 3.439478 15 H 4.601871 4.883021 4.077456 2.685277 3.443594 16 C 5.662177 6.496846 6.175845 4.918003 4.266381 17 C 4.917899 6.176012 6.497949 5.663401 3.759329 18 H 2.685646 4.078092 4.884356 4.602982 2.153892 19 C 4.234507 2.838709 2.440236 3.723024 5.092467 20 C 3.723334 2.440279 2.837911 4.233441 4.881344 21 C 5.663406 4.267342 3.759329 4.917899 6.497951 22 C 6.446109 5.076249 4.867687 6.127019 7.449450 23 C 6.127388 4.867818 5.075512 6.445125 7.308878 24 C 4.918015 3.759190 4.266382 5.662180 6.175853 25 C 6.445122 7.448640 7.308872 6.127378 5.075511 26 C 6.127019 7.308748 7.449448 6.446102 4.867688 27 H 2.685282 2.153483 3.443593 4.601873 4.077458 28 H 4.602983 3.444235 2.153891 2.685645 4.884355 29 H 6.269805 6.926738 6.384387 5.033980 4.897660 30 H 5.034149 6.384830 6.928045 6.271154 4.094909 31 H 6.271154 4.898716 4.094904 5.034143 6.928040 32 H 7.517055 6.139354 5.837752 7.036949 8.487722 33 H 7.037270 5.837846 6.138593 7.516044 8.272108 34 H 5.033981 4.094525 4.897652 6.269800 6.384384 35 H 7.516041 8.486871 8.272098 7.037256 6.138592 36 H 7.036946 8.272030 8.487719 7.517048 5.837750 6 7 8 9 10 6 H 0.000000 7 C 2.685965 0.000000 8 C 4.602750 2.804556 0.000000 9 C 4.601677 5.654972 4.911341 0.000000 10 C 4.871066 6.474988 6.154084 1.382875 0.000000 11 C 4.064112 6.153763 6.476180 2.444531 1.448505 12 C 2.685634 4.911341 5.656403 2.804555 2.444002 13 C 3.438861 4.246877 3.738166 1.408381 2.440277 14 H 4.980057 4.601676 2.685632 2.685965 4.064684 15 H 5.551620 6.265672 5.030228 1.087162 2.137372 16 C 6.272459 7.889015 7.373673 2.462333 1.429240 17 C 5.036167 7.373570 7.890374 3.734025 2.472361 18 H 2.455884 5.030618 6.267288 3.891743 3.431937 19 C 4.872238 2.444535 1.382647 6.153766 7.321578 20 C 4.064686 1.382876 2.444009 6.474993 7.463041 21 C 6.273811 3.734032 2.462230 7.373570 8.605755 22 C 6.880171 4.204172 3.697188 8.571479 9.749021 23 C 6.342514 3.697511 4.203380 8.801452 9.854098 24 C 5.036584 2.462344 3.733185 7.889021 8.838334 25 C 6.879012 8.801448 8.571854 3.697501 2.427544 26 C 6.341902 8.571478 8.802507 4.204165 2.821518 27 H 2.455857 1.087162 3.891718 6.265676 6.908789 28 H 5.552707 3.891744 1.087188 5.030616 6.366605 29 H 6.996825 8.334913 7.450660 2.689471 2.166302 30 H 4.915094 7.450846 8.336477 4.605167 3.451168 31 H 6.998261 4.605170 2.689591 7.450839 8.756203 32 H 7.965113 5.289302 4.582229 9.492138 10.708659 33 H 7.145191 4.582541 5.288478 9.852261 10.875146 34 H 4.915246 2.689470 4.604316 8.334911 9.158071 35 H 7.963926 9.852255 9.492448 4.582527 3.414230 36 H 7.144613 9.492135 9.853353 5.289294 3.906540 11 12 13 14 15 11 C 0.000000 12 C 1.382645 0.000000 13 C 2.838705 2.460428 0.000000 14 H 4.872233 4.602749 2.145895 0.000000 15 H 3.432385 3.891717 2.153483 2.455853 0.000000 16 C 2.471838 3.733186 3.759184 5.036570 2.690781 17 C 1.429396 2.462230 4.267338 6.273805 4.607282 18 H 2.137092 1.087188 3.444234 5.552706 4.978905 19 C 7.463940 6.476184 4.881301 4.064112 6.365936 20 C 7.321579 6.154088 5.091532 4.871070 6.908790 21 C 8.839410 7.890377 6.176011 5.036164 7.453004 22 C 9.854874 8.802511 7.308747 6.341899 8.726434 23 C 9.749110 8.571864 7.448643 6.879011 9.124042 24 C 8.605560 7.373685 6.496850 6.272458 8.337941 25 C 2.820964 4.203380 4.867812 6.342502 4.043606 26 C 2.427463 3.697188 5.076245 6.880164 4.843183 27 H 6.365939 5.030233 4.883022 5.551621 6.993030 28 H 6.910240 6.267286 4.078089 2.455880 4.911733 29 H 3.450655 4.604323 4.094530 4.915243 2.459390 30 H 2.166585 2.689595 4.898717 6.998260 5.554608 31 H 9.159383 8.336473 6.384823 4.915085 7.370938 32 H 10.875968 9.853358 8.272032 7.144613 9.572296 33 H 10.708692 9.492462 8.486875 7.963925 10.198143 34 H 8.755732 7.450662 6.926732 6.996818 8.894786 35 H 3.905955 5.288479 5.837837 7.145174 4.746187 36 H 3.414165 4.582226 6.139349 7.965105 5.908494 16 17 18 19 20 16 C 0.000000 17 C 2.808637 0.000000 18 H 4.606470 2.690434 0.000000 19 C 8.605553 8.839411 6.910246 0.000000 20 C 8.838331 8.605758 6.366610 1.448513 0.000000 21 C 9.835902 10.229677 8.339556 1.429397 2.472371 22 C 11.027751 11.208577 9.125380 2.427461 2.821525 23 C 11.207624 11.028028 8.727139 2.820962 2.427549 24 C 10.228427 9.835913 7.453479 2.471834 1.429238 25 C 1.359123 2.419413 4.842346 9.749105 9.854096 26 C 2.419688 1.359004 4.043125 9.854875 9.749023 27 H 8.337942 7.453010 4.911741 3.432388 2.137368 28 H 7.453463 8.339550 6.994772 2.137094 3.431945 29 H 1.086262 3.894896 5.553793 8.755734 9.158077 30 H 3.894956 1.086322 2.459211 9.159393 8.756213 31 H 9.893067 10.577157 8.896572 2.166583 3.451176 32 H 11.954224 12.243469 10.199512 3.414165 3.906547 33 H 12.242474 11.954443 9.572940 3.905952 3.414235 34 H 10.575679 9.892807 7.371129 3.450648 2.166288 35 H 2.123543 3.389965 5.907597 10.708683 10.875142 36 H 3.390397 2.123355 4.745675 10.875967 10.708659 21 22 23 24 25 21 C 0.000000 22 C 1.359005 0.000000 23 C 2.419413 1.426728 0.000000 24 C 2.808634 2.419683 1.359122 0.000000 25 C 11.028020 12.176535 12.259504 11.207627 0.000000 26 C 11.208575 12.260173 12.176542 11.027761 1.426732 27 H 4.607287 4.843188 4.043616 2.690792 9.124045 28 H 2.690433 4.043124 4.842345 4.606468 8.727125 29 H 9.892804 11.145782 11.459824 10.575686 2.129516 30 H 10.577165 11.461006 11.146305 9.893087 3.411904 31 H 1.086321 2.129476 3.411904 3.894953 11.146287 32 H 2.123358 1.085256 2.173990 3.390391 13.134283 33 H 3.389961 2.173700 1.085226 2.123546 13.268282 34 H 3.894895 3.412054 2.129522 1.086263 11.459821 35 H 11.954430 13.134232 13.268278 12.242475 1.085227 36 H 12.243466 13.268990 13.134288 11.954232 2.173996 26 27 28 29 30 26 C 0.000000 27 H 8.726440 0.000000 28 H 9.125372 4.978906 0.000000 29 H 3.412054 8.894794 7.371123 0.000000 30 H 2.129472 7.370951 8.896572 4.981213 0.000000 31 H 11.460995 5.554611 2.459205 9.830328 11.021186 32 H 13.268992 5.908499 4.745678 12.015147 12.520837 33 H 13.134243 4.746201 5.907594 12.519619 12.015609 34 H 11.145783 2.459389 5.553786 11.019497 9.830340 35 H 2.173707 10.198144 9.572921 2.459895 4.293712 36 H 1.085255 9.572299 10.199503 4.294052 2.459676 31 32 33 34 35 31 H 0.000000 32 H 2.459685 0.000000 33 H 4.293710 2.486705 0.000000 34 H 4.981211 4.294051 2.459910 0.000000 35 H 12.015585 14.070585 14.288265 12.519614 0.000000 36 H 12.520826 14.289015 14.070595 12.015147 2.486719 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 0.000096 -1.402985 0.000000 2 6 0 1.220532 -0.724832 0.000000 3 6 0 1.220532 0.725723 0.000000 4 6 0 -0.000099 1.402979 0.000000 5 6 0 -1.220533 -0.725729 0.000000 6 1 0 0.000311 -2.490031 0.000000 7 6 0 2.455767 -1.401387 0.000000 8 6 0 2.455571 1.403169 0.000000 9 6 0 -2.455770 1.401383 0.000000 10 6 0 -3.660809 0.722986 0.000000 11 6 0 -3.660768 -0.725519 0.000000 12 6 0 -2.455574 -1.403172 0.000000 13 6 0 -1.220533 0.724826 0.000000 14 1 0 -0.000313 2.490025 0.000000 15 1 0 -2.456165 2.488544 0.000000 16 6 0 -4.918102 1.402648 0.000000 17 6 0 -4.917802 -1.405989 0.000000 18 1 0 -2.455573 -2.490360 0.000000 19 6 0 3.660769 0.725517 0.000000 20 6 0 3.660810 -0.722995 0.000000 21 6 0 4.917799 1.405995 0.000000 22 6 0 6.088208 0.715316 0.000000 23 6 0 6.088331 -0.711412 0.000000 24 6 0 4.918111 -1.402640 0.000000 25 6 0 -6.088326 0.711423 0.000000 26 6 0 -6.088210 -0.715309 0.000000 27 1 0 2.456168 -2.488549 0.000000 28 1 0 2.455567 2.490357 0.000000 29 1 0 -4.915556 2.488907 0.000000 30 1 0 -4.914783 -2.492307 0.000000 31 1 0 4.914771 2.492311 0.000000 32 1 0 7.035090 1.245595 0.000000 33 1 0 7.035504 -1.241110 0.000000 34 1 0 4.915556 -2.488900 0.000000 35 1 0 -7.035494 1.241130 0.000000 36 1 0 -7.035090 -1.245589 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3304275 0.1184772 0.1087893 Leave Link 202 at Mon Nov 30 15:19:48 2015, MaxMem= 134217728 cpu: 0.1 (Enter /home/tcc/bin/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 1498.5435633265 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 Mon Nov 30 15:19:48 2015, MaxMem= 134217728 cpu: 0.3 (Enter /home/tcc/bin/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 Mon Nov 30 15:19:49 2015, MaxMem= 134217728 cpu: 3.4 (Enter /home/tcc/bin/g09/l308.exe) Leave Link 308 at Mon Nov 30 15:19:49 2015, MaxMem= 134217728 cpu: 0.2 (Enter /home/tcc/bin/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 30 15:19:49 2015, MaxMem= 134217728 cpu: 0.2 (Enter /home/tcc/bin/g09/l401.exe) Initial guess read from the checkpoint file: 009-pentaceno-HSEH1PBE.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 Mon Nov 30 15:19:50 2015, MaxMem= 134217728 cpu: 3.4 (Enter /home/tcc/bin/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= 134217728 MDV= 133581425 LenX= 133581425 LenY= 133420984 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= -845.823230212943 DIIS: error= 5.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -845.823230212943 IErMin= 1 ErrMin= 5.11D-03 ErrMax= 5.11D-03 EMaxC= 1.00D-01 BMatC= 5.27D-03 BMatP= 5.27D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 GapD= 0.091 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.61D-04 MaxDP=3.17D-02 OVMax= 8.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.24D-04 CP: 9.94D-01 E= -845.824515616464 Delta-E= -0.001285403522 Rises=F Damp=T DIIS: error= 2.51D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -845.824515616464 IErMin= 2 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 5.27D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: -0.102D+01 0.202D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.990D+00 0.199D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.32D-04 MaxDP=1.61D-02 DE=-1.29D-03 OVMax= 1.69D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 9.88D-01 2.00D+00 E= -845.825822765951 Delta-E= -0.001307149486 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -845.825822765951 IErMin= 3 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: -0.439D+00 0.858D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.437D+00 0.855D+00 0.582D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=4.21D-04 DE=-1.31D-03 OVMax= 8.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.07D-06 CP: 9.88D-01 2.01D+00 5.49D-01 E= -845.825849051470 Delta-E= -0.000026285519 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -845.825849051470 IErMin= 4 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 3.93D-07 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.211D+00 0.187D+00 0.710D+00 Coeff: -0.108D+00 0.211D+00 0.187D+00 0.710D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=8.63D-05 DE=-2.63D-05 OVMax= 2.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 9.88D-01 2.01D+00 5.96D-01 7.50D-01 E= -845.825849284498 Delta-E= -0.000000233028 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -845.825849284498 IErMin= 5 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 3.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.321D-01 0.519D-01 0.433D+00 0.500D+00 Coeff: -0.166D-01 0.321D-01 0.519D-01 0.433D+00 0.500D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=4.76D-05 DE=-2.33D-07 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.32D-07 CP: 9.88D-01 2.01D+00 5.92D-01 8.09D-01 6.44D-01 E= -845.825849469271 Delta-E= -0.000000184772 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -845.825849469271 IErMin= 6 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 7.46D-09 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-02-0.817D-02 0.424D-02 0.124D+00 0.222D+00 0.654D+00 Coeff: 0.413D-02-0.817D-02 0.424D-02 0.124D+00 0.222D+00 0.654D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=1.45D-05 DE=-1.85D-07 OVMax= 3.87D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 9.88D-01 2.01D+00 5.93D-01 8.16D-01 6.82D-01 CP: 6.86D-01 E= -845.825849475530 Delta-E= -0.000000006260 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -845.825849475530 IErMin= 7 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 7.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-02-0.807D-02-0.217D-02 0.380D-01 0.899D-01 0.401D+00 Coeff-Com: 0.477D+00 Coeff: 0.411D-02-0.807D-02-0.217D-02 0.380D-01 0.899D-01 0.401D+00 Coeff: 0.477D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=4.43D-06 DE=-6.26D-09 OVMax= 1.39D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.85D-08 CP: 9.88D-01 2.01D+00 5.93D-01 8.16D-01 6.78D-01 CP: 7.66D-01 5.93D-01 E= -845.825849477494 Delta-E= -0.000000001964 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -845.825849477494 IErMin= 8 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-03-0.127D-02-0.799D-03 0.220D-02 0.600D-02 0.459D-01 Coeff-Com: 0.105D+00 0.843D+00 Coeff: 0.646D-03-0.127D-02-0.799D-03 0.220D-02 0.600D-02 0.459D-01 Coeff: 0.105D+00 0.843D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=6.37D-07 DE=-1.96D-09 OVMax= 4.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 9.88D-01 2.01D+00 5.93D-01 8.17D-01 6.77D-01 CP: 7.66D-01 6.31D-01 9.87D-01 E= -845.825849477524 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -845.825849477524 IErMin= 9 ErrMin= 3.47D-07 ErrMax= 3.47D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-04-0.911D-04-0.334D-03-0.212D-02-0.447D-02-0.675D-02 Coeff-Com: 0.253D-01 0.552D+00 0.436D+00 Coeff: 0.474D-04-0.911D-04-0.334D-03-0.212D-02-0.447D-02-0.675D-02 Coeff: 0.253D-01 0.552D+00 0.436D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.42D-07 DE=-3.00D-11 OVMax= 1.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.51D-09 CP: 9.88D-01 2.01D+00 5.93D-01 8.17D-01 6.77D-01 CP: 7.67D-01 6.39D-01 1.08D+00 5.80D-01 E= -845.825849477536 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 8.12D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -845.825849477536 IErMin=10 ErrMin= 8.12D-08 ErrMax= 8.12D-08 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.206D-03 0.250D-04-0.120D-02-0.284D-02-0.112D-01 Coeff-Com: -0.102D-01 0.650D-01 0.170D+00 0.791D+00 Coeff: -0.105D-03 0.206D-03 0.250D-04-0.120D-02-0.284D-02-0.112D-01 Coeff: -0.102D-01 0.650D-01 0.170D+00 0.791D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=1.18D-07 DE=-1.27D-11 OVMax= 6.75D-07 SCF Done: E(RPBE1PBE) = -845.825849478 A.U. after 10 cycles Convg = 0.3476D-08 -V/T = 2.0087 KE= 8.385579702638D+02 PE=-4.956935268729D+03 EE= 1.774007885661D+03 Leave Link 502 at Mon Nov 30 15:21:06 2015, MaxMem= 134217728 cpu: 304.2 (Enter /home/tcc/bin/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 7.35D-05 Largest core mixing into a valence orbital is 1.73D-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 0.13329215D+02 **** Warning!!: The smallest alpha delta epsilon is 0.91146095D-01 Leave Link 801 at Mon Nov 30 15:21:06 2015, MaxMem= 134217728 cpu: 0.4 (Enter /home/tcc/bin/g09/l914.exe) RHF ground state MDV= 134217728 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 9904000000 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= 4 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= 4 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 11 New state 9 was old state 8 New state 10 was old state 12 New state 11 was old state 7 No map to state 12 No map to state 14 New state 15 was old state 14 Excitation Energies [eV] at current iteration: Root 1 : 2.374578591362609 Root 2 : 3.160362096733258 Root 3 : 3.386689231536353 Root 4 : 3.800398716653176 Root 5 : 4.252699750347658 Root 6 : 4.602055558897541 Root 7 : 4.886143512760798 Root 8 : 5.006401403730010 Root 9 : 5.011503123587307 Root 10 : 5.073316875024060 Root 11 : 5.120752749548211 Root 12 : 5.348671281570008 Root 13 : 5.401024226311600 Root 14 : 5.556471465263357 Root 15 : 5.751893188045969 Iteration 2 Dimension 90 NMult 90 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 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= 4 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 0.059830386111089 Root 2 not converged, maximum delta is 0.114803402193229 Root 3 not converged, maximum delta is 0.021756281717484 Root 4 not converged, maximum delta is 0.109197629416879 Root 5 not converged, maximum delta is 0.112994962968872 New state 6 was old state 7 Root 6 not converged, maximum delta is 0.045343307423425 New state 7 was old state 6 Root 7 not converged, maximum delta is 0.025014985972054 New state 8 was old state 11 Root 8 not converged, maximum delta is 0.227965034459363 Root 9 not converged, maximum delta is 0.142203892354660 New state 10 was old state 8 Root 10 not converged, maximum delta is 0.053412242657596 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.133119067794153 New state 12 was old state 13 Root 12 not converged, maximum delta is 0.111877722629973 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.042083763517518 New state 14 was old state 15 Root 14 not converged, maximum delta is 0.146166440881633 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.038454349544304 Excitation Energies [eV] at current iteration: Root 1 : 2.034432399471116 Change is -0.340146191891493 Root 2 : 3.135214973382783 Change is -0.025147123350475 Root 3 : 3.346802842748643 Change is -0.039886388787710 Root 4 : 3.399752398835372 Change is -0.400646317817804 Root 5 : 4.213240586143135 Change is -0.039459164204522 Root 6 : 4.478256762352145 Change is -0.407886750408653 Root 7 : 4.553839033028502 Change is -0.048216525869040 Root 8 : 4.588957087311438 Change is -0.531795662236772 Root 9 : 4.816475583071884 Change is -0.195027540515423 Root 10 : 4.988349745211480 Change is -0.018051658518530 Root 11 : 5.024632311160752 Change is -0.048684563863307 Root 12 : 5.248624151959429 Change is -0.152400074352172 Root 13 : 5.332216577946248 Change is -0.016454703623760 Root 14 : 5.404151313112379 Change is -0.347741874933589 Root 15 : 5.515225794607258 Change is -0.041245670656098 Iteration 3 Dimension 120 NMult 120 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 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= 4 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 0.008256432681821 Root 2 not converged, maximum delta is 0.010758414680105 Root 3 not converged, maximum delta is 0.001572510753642 Root 4 not converged, maximum delta is 0.009874142868233 Root 5 not converged, maximum delta is 0.008179630494954 Root 6 not converged, maximum delta is 0.009585808421678 Root 7 not converged, maximum delta is 0.001946596194404 Root 8 not converged, maximum delta is 0.012157422227529 Root 9 not converged, maximum delta is 0.009805429874846 Root 10 not converged, maximum delta is 0.008657825179334 Root 11 not converged, maximum delta is 0.008585566213289 Root 12 not converged, maximum delta is 0.006267036203333 Root 13 not converged, maximum delta is 0.006509543139505 Root 14 not converged, maximum delta is 0.021543275413011 Root 15 not converged, maximum delta is 0.003942420806893 Excitation Energies [eV] at current iteration: Root 1 : 2.024628761247102 Change is -0.009803638224015 Root 2 : 3.133366271330233 Change is -0.001848702052550 Root 3 : 3.345647477925627 Change is -0.001155364823016 Root 4 : 3.387092951861618 Change is -0.012659446973754 Root 5 : 4.210917707225414 Change is -0.002322878917721 Root 6 : 4.453751231799292 Change is -0.024505530552853 Root 7 : 4.552621974898503 Change is -0.001217058129999 Root 8 : 4.569587546734085 Change is -0.019369540577353 Root 9 : 4.811898755180776 Change is -0.004576827891108 Root 10 : 4.986320893081867 Change is -0.002028852129613 Root 11 : 5.022651417052716 Change is -0.001980894108036 Root 12 : 5.246804647345737 Change is -0.001819504613691 Root 13 : 5.331113439110801 Change is -0.001103138835447 Root 14 : 5.374930248933295 Change is -0.029221064179084 Root 15 : 5.514103976714646 Change is -0.001121817892613 Iteration 4 Dimension 150 NMult 150 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 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= 4 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 0.001282222970999 Root 5 has converged. Root 6 not converged, maximum delta is 0.002178287865561 Root 7 has converged. Root 8 not converged, maximum delta is 0.002194639797342 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.002263875984662 Root 14 not converged, maximum delta is 0.003436468975357 Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 2.024336267546385 Change is -0.000292493700717 Root 2 : 3.133314021862438 Change is -0.000052249467795 Root 3 : 3.345553737371151 Change is -0.000093740554476 Root 4 : 3.386642272222557 Change is -0.000450679639061 Root 5 : 4.210841897003194 Change is -0.000075810222221 Root 6 : 4.452933444860991 Change is -0.000817786938300 Root 7 : 4.552509183666095 Change is -0.000112791232407 Root 8 : 4.568783179259639 Change is -0.000804367474447 Root 9 : 4.811696378953821 Change is -0.000202376226955 Root 10 : 4.986226951088847 Change is -0.000093941993020 Root 11 : 5.022525521347667 Change is -0.000125895705049 Root 12 : 5.246641550998848 Change is -0.000163096346890 Root 13 : 5.331016795975090 Change is -0.000096643135711 Root 14 : 5.373418805338749 Change is -0.001511443594547 Root 15 : 5.514017960436266 Change is -0.000086016278381 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 : 2.024335851039405 Change is -0.000000416506980 Root 2 : 3.133313460438390 Change is -0.000000561424048 Root 3 : 3.345549605837900 Change is -0.000004131533252 Root 4 : 3.386635954810014 Change is -0.000006317412543 Root 5 : 4.210840979784590 Change is -0.000000917218604 Root 6 : 4.452856000378899 Change is -0.000077444482092 Root 7 : 4.552509183118135 Change is -0.000000000547960 Root 8 : 4.568765952172748 Change is -0.000017227086891 Root 9 : 4.811695849732960 Change is -0.000000529220860 Root 10 : 4.986224088851819 Change is -0.000002862237027 Root 11 : 5.022525521303755 Change is -0.000000000043912 Root 12 : 5.246641550772781 Change is -0.000000000226066 Root 13 : 5.331014180687154 Change is -0.000002615287937 Root 14 : 5.373359964410342 Change is -0.000058840928407 Root 15 : 5.514017960436226 Change is -0.000000000000040 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 0.0044 0.9677 0.0000 0.9365 0.0464 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.3616 -0.0001 0.0000 0.1307 0.0107 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.0450 0.0000 0.0020 0.0002 6 5.5509 0.0014 0.0000 30.8121 3.3614 7 -0.0001 0.0000 0.0000 0.0000 0.0000 8 -0.0019 0.3114 0.0000 0.0970 0.0109 9 0.0073 -0.7044 0.0000 0.4962 0.0585 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 0.0001 -0.0148 0.0000 0.0002 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0090 0.0001 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0003 -0.1000 0.0000 0.0100 0.0897 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0329 0.0000 0.0000 0.0011 0.0059 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0088 0.0000 0.0001 0.0003 6 -0.8741 -0.0002 0.0000 0.7641 3.1128 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0003 -0.0589 0.0000 0.0035 0.0138 9 -0.0013 0.1334 0.0000 0.0178 0.0671 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 0.0031 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 -0.2251 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 1.7945 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0007 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0694 11 0.0000 0.0000 0.0002 12 0.0000 0.0000 -0.0013 13 0.0000 0.0000 0.0001 14 0.0000 0.0000 0.5073 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 0.142196D-02 2 0.000000D+00 0.000000D+00 0.408578D-02 3 -0.227020D-05 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.284850D-02 0.000000D+00 2 0.112820D-05 0.000000D+00 -0.197004D-05 3 0.000000D+00 0.325602D-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 -0.224407D-02 2 0.000000D+00 0.000000D+00 0.122785D-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 0.121619D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.188993D-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 -0.407855D-02 2 0.000000D+00 0.000000D+00 0.725866D-05 3 0.000000D+00 0.215061D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 0.202273D-02 0.000000D+00 2 0.186922D-05 0.000000D+00 0.106355D-05 3 0.000000D+00 -0.354164D-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 0.473189D-02 2 0.000000D+00 0.000000D+00 0.697582D-03 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 -0.173307D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.445801D-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 0.129670D-03 2 0.000000D+00 0.000000D+00 -0.142244D-03 3 0.619004D-05 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 -0.187753D-03 0.000000D+00 2 -0.305569D-05 0.000000D+00 0.538325D-05 3 0.000000D+00 0.423889D-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 -0.305644D-01 2 0.000000D+00 0.000000D+00 0.544120D-02 3 0.000000D+00 0.107768D-02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.198406D-01 0.000000D+00 2 0.936889D-03 0.000000D+00 0.532577D-03 3 0.000000D+00 -0.238775D-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 0.284390D-02 2 0.000000D+00 0.000000D+00 -0.148509D-02 3 0.154482D-04 0.419124D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 -0.269691D-02 0.000000D+00 2 0.287942D-04 0.000000D+00 0.341494D-04 3 0.000000D+00 0.173780D-02 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 -0.309831D-02 2 0.000000D+00 0.000000D+00 0.635042D-03 3 0.172937D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 0.208380D-02 0.000000D+00 2 -0.847474D-05 0.000000D+00 0.150751D-04 3 0.000000D+00 -0.237920D-02 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 0.111604D-02 2 0.000000D+00 0.000000D+00 -0.671656D-04 3 -0.409516D-04 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 -0.610152D-03 0.000000D+00 2 0.199125D-04 0.000000D+00 -0.357865D-04 3 0.000000D+00 0.936900D-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 -0.161224D-04 2 0.000000D+00 0.000000D+00 0.334535D-04 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 0.370499D-04 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.252512D-05 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 0.130183D-02 2 0.000000D+00 0.000000D+00 -0.644867D-03 3 0.233365D-04 0.750791D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 11 1 2 3 1 0.000000D+00 -0.120416D-02 0.000000D+00 2 0.537240D-04 0.000000D+00 0.574038D-04 3 0.000000D+00 0.812778D-03 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 0.457834D-03 2 0.000000D+00 0.000000D+00 -0.431399D-02 3 -0.139932D-04 -0.136072D-03 0.000000D+00 R(velocity) tensor in inp. orien. for State= 12 1 2 3 1 0.000000D+00 -0.397623D-02 0.000000D+00 2 -0.111361D-03 0.000000D+00 -0.794371D-04 3 0.000000D+00 -0.173486D-02 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 -0.315415D-04 2 0.000000D+00 0.000000D+00 -0.181509D-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 -0.142181D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.117155D-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 0.128011D-03 2 0.000000D+00 0.000000D+00 -0.278861D-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 -0.305684D-03 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.265956D-04 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 0.000000D+00 0.190173D-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 0.128955D-05 0.000000D+00 0.157931D-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 -0.0968 0.0000 0.0968 0.0645 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0119 0.0000 0.0000 0.0119 0.0079 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.0004 0.0000 0.0004 0.0003 6 -4.8521 0.0000 0.0000 4.8521 3.2347 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 -0.0183 0.0000 0.0183 0.0122 9 0.0000 -0.0939 0.0000 0.0939 0.0626 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 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A' 2.0243 eV 612.47 nm f=0.0464 =0.000 73 -> 74 0.71073 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -845.751456501 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 3.1333 eV 395.70 nm f=0.0000 =0.000 72 -> 74 0.63559 73 -> 75 0.30109 Excited State 3: Singlet-A' 3.3455 eV 370.59 nm f=0.0107 =0.000 71 -> 74 0.52560 73 -> 76 -0.46569 Excited State 4: Singlet-A' 3.3866 eV 366.10 nm f=0.0000 =0.000 72 -> 74 -0.30245 73 -> 75 0.63515 Excited State 5: Singlet-A' 4.2108 eV 294.44 nm f=0.0002 =0.000 70 -> 74 0.63978 73 -> 77 0.28708 Excited State 6: Singlet-A' 4.4529 eV 278.44 nm f=3.3614 =0.000 71 -> 74 0.47249 73 -> 76 0.53140 Excited State 7: Singlet-A' 4.5525 eV 272.34 nm f=0.0000 =0.000 69 -> 74 0.45777 71 -> 75 -0.27480 72 -> 76 -0.35908 73 -> 78 0.28526 Excited State 8: Singlet-A' 4.5688 eV 271.37 nm f=0.0109 =0.000 70 -> 74 -0.24803 72 -> 75 -0.28626 73 -> 77 0.58583 Excited State 9: Singlet-A' 4.8117 eV 257.67 nm f=0.0585 =0.000 70 -> 74 -0.14793 71 -> 76 -0.13311 72 -> 75 0.62696 73 -> 77 0.25541 Excited State 10: Singlet-A' 4.9862 eV 248.65 nm f=0.0000 =0.000 68 -> 74 0.59009 73 -> 79 -0.36983 Excited State 11: Singlet-A' 5.0225 eV 246.86 nm f=0.0000 =0.000 69 -> 74 0.44491 71 -> 75 0.48797 72 -> 76 0.23606 Excited State 12: Singlet-A' 5.2466 eV 236.31 nm f=0.0000 =0.000 69 -> 74 -0.10367 71 -> 75 -0.17674 72 -> 76 0.42130 73 -> 78 0.52731 Excited State 13: Singlet-A' 5.3310 eV 232.57 nm f=0.0000 =0.000 67 -> 74 -0.45616 73 -> 80 0.52857 Excited State 14: Singlet-A' 5.3734 eV 230.74 nm f=0.0000 =0.000 68 -> 74 0.36285 72 -> 77 -0.10831 73 -> 79 0.58031 Excited State 15: Singlet-A" 5.5140 eV 224.85 nm f=0.0000 =0.000 66 -> 74 0.69154 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 280. Leave Link 914 at Mon Nov 30 15:37:32 2015, MaxMem= 134217728 cpu: 3948.4 (Enter /home/tcc/bin/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 -- -10.24973 -10.24972 -10.24934 -10.24932 -10.24893 Alpha occ. eigenvalues -- -10.24893 -10.24853 -10.24853 -10.24072 -10.24071 Alpha occ. eigenvalues -- -10.24046 -10.24046 -10.24036 -10.24036 -10.24036 Alpha occ. eigenvalues -- -10.24036 -10.24015 -10.24015 -10.23953 -10.23953 Alpha occ. eigenvalues -- -10.23938 -10.23938 -0.91539 -0.90024 -0.87630 Alpha occ. eigenvalues -- -0.84385 -0.81689 -0.80349 -0.80137 -0.77730 Alpha occ. eigenvalues -- -0.75963 -0.74518 -0.70652 -0.68827 -0.64000 Alpha occ. eigenvalues -- -0.63646 -0.62342 -0.61157 -0.60456 -0.58793 Alpha occ. eigenvalues -- -0.53605 -0.53483 -0.53170 -0.50445 -0.49214 Alpha occ. eigenvalues -- -0.47822 -0.46718 -0.46182 -0.46134 -0.44419 Alpha occ. eigenvalues -- -0.43652 -0.43021 -0.42297 -0.42220 -0.42055 Alpha occ. eigenvalues -- -0.41021 -0.40763 -0.40428 -0.38533 -0.37467 Alpha occ. eigenvalues -- -0.36515 -0.35777 -0.34128 -0.33961 -0.33500 Alpha occ. eigenvalues -- -0.33162 -0.32147 -0.30117 -0.28772 -0.26942 Alpha occ. eigenvalues -- -0.24559 -0.22714 -0.17761 Alpha virt. eigenvalues -- -0.08646 -0.03076 -0.01275 0.01559 0.03792 Alpha virt. eigenvalues -- 0.04467 0.05642 0.10314 0.11045 0.11105 Alpha virt. eigenvalues -- 0.11237 0.13130 0.13467 0.14393 0.15899 Alpha virt. eigenvalues -- 0.16496 0.16575 0.18229 0.18547 0.18913 Alpha virt. eigenvalues -- 0.19448 0.19577 0.21173 0.22616 0.23572 Alpha virt. eigenvalues -- 0.23864 0.25530 0.26126 0.28154 0.28546 Alpha virt. eigenvalues -- 0.30356 0.30714 0.31531 0.31660 0.33423 Alpha virt. eigenvalues -- 0.34226 0.35108 0.36697 0.37284 0.40578 Alpha virt. eigenvalues -- 0.44594 0.46193 0.47149 0.48187 0.49376 Alpha virt. eigenvalues -- 0.51152 0.51953 0.52030 0.52913 0.53121 Alpha virt. eigenvalues -- 0.54242 0.54961 0.55615 0.55670 0.56042 Alpha virt. eigenvalues -- 0.56710 0.57192 0.57221 0.57615 0.57914 Alpha virt. eigenvalues -- 0.58665 0.58763 0.58831 0.60612 0.60663 Alpha virt. eigenvalues -- 0.61249 0.61521 0.62061 0.62260 0.62326 Alpha virt. eigenvalues -- 0.62874 0.63178 0.63582 0.64261 0.64788 Alpha virt. eigenvalues -- 0.64856 0.65040 0.65162 0.65962 0.66415 Alpha virt. eigenvalues -- 0.68280 0.69951 0.69982 0.70907 0.72057 Alpha virt. eigenvalues -- 0.76993 0.77572 0.77883 0.79888 0.81679 Alpha virt. eigenvalues -- 0.82399 0.82534 0.82819 0.83912 0.83977 Alpha virt. eigenvalues -- 0.84367 0.85081 0.85496 0.86083 0.86293 Alpha virt. eigenvalues -- 0.87333 0.87417 0.87786 0.88553 0.90128 Alpha virt. eigenvalues -- 0.90229 0.92920 0.93251 0.94980 0.95967 Alpha virt. eigenvalues -- 0.96860 0.97103 0.98695 0.98921 1.00698 Alpha virt. eigenvalues -- 1.01650 1.02994 1.03873 1.04188 1.05914 Alpha virt. eigenvalues -- 1.07487 1.07789 1.10445 1.11655 1.15432 Alpha virt. eigenvalues -- 1.16833 1.17396 1.18805 1.20066 1.20339 Alpha virt. eigenvalues -- 1.21074 1.22414 1.22669 1.24607 1.25882 Alpha virt. eigenvalues -- 1.26523 1.27466 1.28100 1.32282 1.32576 Alpha virt. eigenvalues -- 1.34254 1.34652 1.35735 1.35753 1.36133 Alpha virt. eigenvalues -- 1.36173 1.36743 1.39580 1.41966 1.42014 Alpha virt. eigenvalues -- 1.42015 1.42123 1.42248 1.43205 1.44747 Alpha virt. eigenvalues -- 1.45362 1.46373 1.46583 1.48582 1.51795 Alpha virt. eigenvalues -- 1.54146 1.57216 1.58427 1.59482 1.59898 Alpha virt. eigenvalues -- 1.61380 1.73028 1.74093 1.74133 1.74279 Alpha virt. eigenvalues -- 1.76542 1.78176 1.81483 1.81911 1.82721 Alpha virt. eigenvalues -- 1.83020 1.83447 1.84625 1.85356 1.87592 Alpha virt. eigenvalues -- 1.87649 1.88199 1.88447 1.88478 1.90190 Alpha virt. eigenvalues -- 1.90207 1.90544 1.93358 1.93802 1.95009 Alpha virt. eigenvalues -- 1.95153 1.95611 1.95690 1.95725 1.96004 Alpha virt. eigenvalues -- 1.96890 1.97283 2.00629 2.00680 2.01144 Alpha virt. eigenvalues -- 2.02251 2.03226 2.07674 2.08414 2.08762 Alpha virt. eigenvalues -- 2.09236 2.12281 2.12768 2.14469 2.20996 Alpha virt. eigenvalues -- 2.21732 2.21941 2.22977 2.23906 2.23935 Alpha virt. eigenvalues -- 2.30012 2.30453 2.30499 2.30989 2.31013 Alpha virt. eigenvalues -- 2.31840 2.32890 2.33137 2.34512 2.34512 Alpha virt. eigenvalues -- 2.34539 2.36693 2.38726 2.39099 2.39454 Alpha virt. eigenvalues -- 2.39603 2.42455 2.42493 2.42559 2.47318 Alpha virt. eigenvalues -- 2.47358 2.47840 2.47935 2.48923 2.49490 Alpha virt. eigenvalues -- 2.49576 2.51078 2.55783 2.57050 2.57424 Alpha virt. eigenvalues -- 2.57516 2.58105 2.59561 2.59565 2.59891 Alpha virt. eigenvalues -- 2.61053 2.61243 2.62225 2.62744 2.63582 Alpha virt. eigenvalues -- 2.65614 2.66119 2.67497 2.68790 2.70853 Alpha virt. eigenvalues -- 2.72037 2.73379 2.74530 2.74660 2.77620 Alpha virt. eigenvalues -- 2.77791 2.78194 2.78513 2.82144 2.83892 Alpha virt. eigenvalues -- 2.85365 2.86665 2.90107 2.90232 2.90921 Alpha virt. eigenvalues -- 2.94291 2.98537 2.98696 3.04882 3.07345 Alpha virt. eigenvalues -- 3.11818 3.12510 3.14382 3.16581 3.17962 Alpha virt. eigenvalues -- 3.21767 3.22848 3.25507 3.26803 3.26813 Alpha virt. eigenvalues -- 3.29953 3.32805 3.32848 3.39714 3.44564 Alpha virt. eigenvalues -- 3.46402 3.46892 3.48407 3.51050 3.51554 Alpha virt. eigenvalues -- 3.57157 3.72012 3.81026 3.89498 3.90456 Alpha virt. eigenvalues -- 4.13969 4.14097 4.14513 4.15529 4.18170 Alpha virt. eigenvalues -- 4.18427 4.18632 4.18968 4.20209 4.22665 Alpha virt. eigenvalues -- 4.26422 4.30551 4.37173 4.42158 4.45182 Alpha virt. eigenvalues -- 4.49904 4.52799 4.58260 4.63222 4.78767 Alpha virt. eigenvalues -- 4.93509 5.04372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212389 0.446426 -0.030801 -0.093271 0.446436 0.364624 2 C 0.446426 4.772837 0.479276 -0.030838 -0.013619 -0.035719 3 C -0.030801 0.479276 4.772853 0.446434 -0.025538 0.003686 4 C -0.093271 -0.030838 0.446434 5.212389 -0.030802 0.000667 5 C 0.446436 -0.013619 -0.025538 -0.030802 4.772851 -0.035726 6 H 0.364624 -0.035719 0.003686 0.000667 -0.035726 0.573242 7 C -0.070480 0.420601 -0.029292 0.013675 0.006086 -0.006025 8 C 0.013636 -0.029282 0.420558 -0.070477 0.000014 -0.000209 9 C 0.013675 0.000016 0.006086 -0.070480 -0.029292 -0.000210 10 C 0.000016 -0.000015 -0.000239 0.006080 -0.025753 0.000028 11 C 0.006088 -0.000239 -0.000015 0.000013 -0.012582 0.000038 12 C -0.070477 0.006077 0.000014 0.013636 0.420557 -0.006024 13 C -0.030838 -0.025552 -0.013619 0.446426 0.479276 0.003692 14 H 0.000667 0.003692 -0.035726 0.364624 0.003686 0.000023 15 H -0.000208 0.000025 0.000037 -0.005906 0.003643 0.000002 16 C -0.000004 0.000000 0.000001 -0.000208 0.000053 0.000000 17 C -0.000208 0.000001 0.000000 -0.000004 0.006533 -0.000003 18 H -0.005907 0.000037 0.000025 -0.000207 -0.036674 0.006019 19 C 0.000013 -0.025734 -0.012582 0.006088 -0.000015 0.000028 20 C 0.006080 -0.012615 -0.025753 0.000016 -0.000239 0.000038 21 C -0.000004 0.000053 0.006533 -0.000208 0.000000 0.000000 22 C 0.000000 0.000030 -0.000338 0.000003 0.000000 0.000000 23 C 0.000003 -0.000338 0.000030 0.000000 0.000000 0.000000 24 C -0.000208 0.006538 0.000053 -0.000004 0.000001 -0.000003 25 C 0.000000 0.000000 0.000000 0.000003 0.000030 0.000000 26 C 0.000003 0.000000 0.000000 0.000000 -0.000338 0.000000 27 H -0.005906 -0.036683 0.003643 -0.000208 0.000037 0.006019 28 H -0.000207 0.003635 -0.036674 -0.005907 0.000025 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 0.000140 0.000001 31 H 0.000000 0.000015 0.000140 -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 -0.070480 0.013636 0.013675 0.000016 0.006088 -0.070477 2 C 0.420601 -0.029282 0.000016 -0.000015 -0.000239 0.006077 3 C -0.029292 0.420558 0.006086 -0.000239 -0.000015 0.000014 4 C 0.013675 -0.070477 -0.070480 0.006080 0.000013 0.013636 5 C 0.006086 0.000014 -0.029292 -0.025753 -0.012582 0.420557 6 H -0.006025 -0.000209 -0.000210 0.000028 0.000038 -0.006024 7 C 5.217983 -0.093801 -0.000005 0.000000 0.000002 -0.000207 8 C -0.093801 5.217955 -0.000207 0.000002 0.000000 -0.000005 9 C -0.000005 -0.000207 5.217980 0.470993 -0.032444 -0.093802 10 C 0.000000 0.000002 0.470993 4.745864 0.486596 -0.032481 11 C 0.000002 0.000000 -0.032444 0.486596 4.745824 0.470996 12 C -0.000207 -0.000005 -0.093802 -0.032481 0.470996 5.217959 13 C 0.000016 0.006077 0.420599 -0.012615 -0.025734 -0.029282 14 H -0.000210 -0.006024 -0.006025 0.000038 0.000028 -0.000209 15 H 0.000000 -0.000003 0.365576 -0.036365 0.003741 0.000666 16 C 0.000000 0.000000 -0.074551 0.452569 -0.034815 0.012879 17 C 0.000000 0.000000 0.012852 -0.034824 0.452542 -0.074545 18 H -0.000003 0.000000 0.000666 0.003745 -0.036372 0.365585 19 C -0.032445 0.470994 0.000002 0.000000 0.000000 0.000000 20 C 0.470992 -0.032481 0.000000 0.000000 0.000000 0.000002 21 C 0.012852 -0.074544 0.000000 0.000000 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-0.005907 2 C -0.025552 0.003692 0.000025 0.000000 0.000001 0.000037 3 C -0.013619 -0.035726 0.000037 0.000001 0.000000 0.000025 4 C 0.446426 0.364624 -0.005906 -0.000208 -0.000004 -0.000207 5 C 0.479276 0.003686 0.003643 0.000053 0.006533 -0.036674 6 H 0.003692 0.000023 0.000002 0.000000 -0.000003 0.006019 7 C 0.000016 -0.000210 0.000000 0.000000 0.000000 -0.000003 8 C 0.006077 -0.006024 -0.000003 0.000000 0.000000 0.000000 9 C 0.420599 -0.006025 0.365576 -0.074551 0.012852 0.000666 10 C -0.012615 0.000038 -0.036365 0.452569 -0.034824 0.003745 11 C -0.025734 0.000028 0.003741 -0.034815 0.452542 -0.036372 12 C -0.029282 -0.000209 0.000666 0.012879 -0.074545 0.365585 13 C 4.772841 -0.035719 -0.036683 0.006538 0.000053 0.003635 14 H -0.035719 0.573242 0.006019 -0.000003 0.000000 0.000002 15 H -0.036683 0.006019 0.574251 -0.006364 -0.000204 0.000023 16 C 0.006538 -0.000003 -0.006364 4.963253 -0.056868 -0.000204 17 C 0.000053 0.000000 -0.000204 -0.056868 4.963179 -0.006365 18 H 0.003635 0.000002 0.000023 -0.000204 -0.006365 0.574236 19 C -0.000239 0.000038 0.000000 0.000000 0.000000 0.000000 20 C -0.000015 0.000028 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 -0.000338 0.000000 0.000135 0.561344 -0.035944 0.000025 26 C 0.000030 0.000000 0.000024 -0.035878 0.561339 0.000135 27 H 0.000025 0.000002 0.000000 0.000000 0.000000 0.000001 28 H 0.000037 0.006019 0.000001 0.000000 0.000000 0.000000 29 H 0.000139 0.000001 0.005834 0.374098 0.000460 0.000002 30 H 0.000015 0.000000 0.000002 0.000459 0.374111 0.005835 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 -0.000013 -0.031023 0.003709 0.000000 36 H 0.000000 0.000000 0.000000 0.003704 -0.031028 -0.000013 19 20 21 22 23 24 1 C 0.000013 0.006080 -0.000004 0.000000 0.000003 -0.000208 2 C -0.025734 -0.012615 0.000053 0.000030 -0.000338 0.006538 3 C -0.012582 -0.025753 0.006533 -0.000338 0.000030 0.000053 4 C 0.006088 0.000016 -0.000208 0.000003 0.000000 -0.000004 5 C -0.000015 -0.000239 0.000000 0.000000 0.000000 0.000001 6 H 0.000028 0.000038 0.000000 0.000000 0.000000 -0.000003 7 C -0.032445 0.470992 0.012852 -0.000495 0.007103 -0.074551 8 C 0.470994 -0.032481 -0.074544 0.007108 -0.000492 0.012879 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 -0.000239 -0.000015 0.000001 0.000000 0.000000 0.000000 14 H 0.000038 0.000028 -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 4.745835 0.486593 0.452543 -0.022690 -0.031835 -0.034814 20 C 0.486593 4.745859 -0.034824 -0.031814 -0.022753 0.452572 21 C 0.452543 -0.034824 4.963176 0.561338 -0.035945 -0.056868 22 C -0.022690 -0.031814 0.561338 4.887217 0.473631 -0.035877 23 C -0.031835 -0.022753 -0.035945 0.473631 4.887287 0.561344 24 C -0.034814 0.452572 -0.056868 -0.035877 0.561344 4.963253 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 0.003741 -0.036365 -0.000204 0.000024 0.000134 -0.006364 28 H -0.036373 0.003745 -0.006365 0.000135 0.000025 -0.000204 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 -0.039143 0.003970 0.374111 -0.038822 0.004124 0.000459 32 H 0.002614 0.000943 -0.031028 0.374808 -0.037198 0.003704 33 H 0.000942 0.002615 0.003709 -0.037230 0.374822 -0.031023 34 H 0.003977 -0.039147 0.000460 0.004122 -0.038819 0.374096 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 0.000003 -0.005906 -0.000207 0.000000 -0.000004 2 C 0.000000 0.000000 -0.036683 0.003635 0.000000 0.000000 3 C 0.000000 0.000000 0.003643 -0.036674 0.000000 0.000000 4 C 0.000003 0.000000 -0.000208 -0.005907 -0.000004 0.000000 5 C 0.000030 -0.000338 0.000037 0.000025 0.000015 0.000140 6 H 0.000000 0.000000 0.006019 0.000002 0.000000 0.000001 7 C 0.000000 0.000000 0.365575 0.000666 0.000000 0.000000 8 C 0.000000 0.000000 0.000666 0.365585 0.000000 0.000000 9 C 0.007103 -0.000495 0.000000 -0.000003 -0.006640 -0.000180 10 C -0.022753 -0.031815 0.000000 0.000000 -0.039147 0.003970 11 C -0.031835 -0.022691 0.000000 0.000000 0.003977 -0.039143 12 C -0.000492 0.007108 -0.000003 0.000000 -0.000180 -0.006641 13 C -0.000338 0.000030 0.000025 0.000037 0.000139 0.000015 14 H 0.000000 0.000000 0.000002 0.006019 0.000001 0.000000 15 H 0.000135 0.000024 0.000000 0.000001 0.005834 0.000002 16 C 0.561344 -0.035878 0.000000 0.000000 0.374098 0.000459 17 C -0.035944 0.561339 0.000000 0.000000 0.000460 0.374111 18 H 0.000025 0.000135 0.000001 0.000000 0.000002 0.005835 19 C 0.000000 0.000000 0.003741 -0.036373 0.000000 0.000000 20 C 0.000000 0.000000 -0.036365 0.003745 0.000000 0.000000 21 C 0.000000 0.000000 -0.000204 -0.006365 0.000000 0.000000 22 C 0.000000 0.000000 0.000024 0.000135 0.000000 0.000000 23 C 0.000000 0.000000 0.000134 0.000025 0.000000 0.000000 24 C 0.000000 0.000000 -0.006364 -0.000204 0.000000 0.000000 25 C 4.887291 0.473630 0.000000 0.000000 -0.038819 0.004124 26 C 0.473630 4.887217 0.000000 0.000000 0.004122 -0.038822 27 H 0.000000 0.000000 0.574251 0.000023 0.000000 0.000000 28 H 0.000000 0.000000 0.000023 0.574237 0.000000 0.000000 29 H -0.038819 0.004122 0.000000 0.000000 0.574885 0.000018 30 H 0.004124 -0.038822 0.000000 0.000000 0.000018 0.574860 31 H 0.000000 0.000000 0.000002 0.005835 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000000 33 H 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.005834 0.000002 0.000000 0.000000 35 H 0.374822 -0.037230 0.000000 0.000000 -0.005208 -0.000174 36 H -0.037198 0.374808 0.000000 0.000000 -0.000174 -0.005207 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 0.000140 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 -0.000180 0.000010 -0.000201 -0.006640 0.000000 0.000000 8 C -0.006641 -0.000202 0.000010 -0.000180 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 -0.000201 0.000010 10 C 0.000000 0.000000 0.000000 0.000000 0.002615 0.000943 11 C 0.000000 0.000000 0.000000 0.000000 0.000942 0.002614 12 C 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000202 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 -0.000013 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.031023 0.003704 17 C 0.000000 0.000000 0.000000 0.000000 0.003709 -0.031028 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 19 C -0.039143 0.002614 0.000942 0.003977 0.000000 0.000000 20 C 0.003970 0.000943 0.002615 -0.039147 0.000000 0.000000 21 C 0.374111 -0.031028 0.003709 0.000460 0.000000 0.000000 22 C -0.038822 0.374808 -0.037230 0.004122 0.000000 0.000000 23 C 0.004124 -0.037198 0.374822 -0.038819 0.000000 0.000000 24 C 0.000459 0.003704 -0.031023 0.374096 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.374822 -0.037198 26 C 0.000000 0.000000 0.000000 0.000000 -0.037230 0.374808 27 H 0.000002 0.000000 -0.000013 0.005834 0.000000 0.000000 28 H 0.005835 -0.000013 0.000000 0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.005208 -0.000174 30 H 0.000000 0.000000 0.000000 0.000000 -0.000174 -0.005207 31 H 0.574859 -0.005207 -0.000174 0.000018 0.000000 0.000000 32 H -0.005207 0.567275 -0.004290 -0.000174 0.000000 0.000000 33 H -0.000174 -0.004290 0.567299 -0.005208 0.000000 0.000000 34 H 0.000018 -0.000174 -0.005208 0.574887 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.567300 -0.004290 36 H 0.000000 0.000000 0.000000 0.000000 -0.004290 0.567274 Mulliken atomic charges: 1 1 C -0.201527 2 C 0.071232 3 C 0.071189 4 C -0.201527 5 C 0.071191 6 H 0.125808 7 C -0.201025 8 C -0.200937 9 C -0.201022 10 C 0.062546 11 C 0.062469 12 C -0.200939 13 C 0.071230 14 H 0.125808 15 H 0.125766 16 C -0.134980 17 C -0.134789 18 H 0.125774 19 C 0.062461 20 C 0.062553 21 C -0.134786 22 C -0.141151 23 C -0.141124 24 C -0.134984 25 C -0.141127 26 C -0.141149 27 H 0.125766 28 H 0.125773 29 H 0.126620 30 H 0.126637 31 H 0.126637 32 H 0.128755 33 H 0.128738 34 H 0.126619 35 H 0.128738 36 H 0.128756 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075719 2 C 0.071232 3 C 0.071189 4 C -0.075719 5 C 0.071191 7 C -0.075259 8 C -0.075164 9 C -0.075256 10 C 0.062546 11 C 0.062469 12 C -0.075165 13 C 0.071230 16 C -0.008360 17 C -0.008152 19 C 0.062461 20 C 0.062553 21 C -0.008149 22 C -0.012396 23 C -0.012385 24 C -0.008365 25 C -0.012390 26 C -0.012393 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9237.7576 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= -105.1602 YY= -107.7490 ZZ= -133.6112 XY= 0.0119 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3466 YY= 7.7578 ZZ= -18.1044 XY= 0.0119 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.0004 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10070.9190 YYYY= -1076.4440 ZZZZ= -139.0488 XXXY= -1.1957 XXXZ= 0.0000 YYYX= -1.5922 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1901.7284 XXZZ= -2143.9165 YYZZ= -246.1805 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6789 N-N= 1.498543563327D+03 E-N=-4.956935274723D+03 KE= 8.385579702638D+02 Symmetry A' KE= 8.152218798276D+02 Symmetry A" KE= 2.333609043621D+01 Leave Link 601 at Mon Nov 30 15:37:33 2015, MaxMem= 134217728 cpu: 1.4 (Enter /home/tcc/bin/g09/l9999.exe) 1\1\GINC-TITAN01-2015\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C22H14\TCC\30-Nov-2 015\0\\#PBE1PBE TD(NStates=15) 6-31G** geom=allcheck guess=read\\penta ceno 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Job cpu time: 0 days 1 hours 11 minutes 3.2 seconds. File lengths (MBytes): RWF= 525 Int= 0 D2E= 0 Chk= 87 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 15:37:33 2015.