Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385174/Gau-23166.inp" -scrdir="/scratch/webmo-13362/385174/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23167. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C12H22O4 (3R,6S)-3,6-hexanediacetate ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 7 B12 6 A11 5 D10 0 O 6 B13 5 A12 4 D11 0 C 14 B14 6 A13 5 D12 0 C 15 B15 14 A14 6 D13 0 H 16 B16 15 A15 14 D14 0 H 16 B17 15 A16 14 D15 0 H 16 B18 15 A17 14 D16 0 O 15 B19 16 A18 17 D17 0 H 6 B20 5 A19 4 D18 0 H 5 B21 4 A20 3 D19 0 H 5 B22 4 A21 3 D20 0 H 4 B23 3 A22 2 D21 0 H 4 B24 3 A23 2 D22 0 O 3 B25 2 A24 1 D23 0 C 26 B26 3 A25 2 D24 0 C 27 B27 26 A26 3 D25 0 H 28 B28 27 A27 26 D26 0 H 28 B29 27 A28 26 D27 0 H 28 B30 27 A29 26 D28 0 O 27 B31 28 A30 29 D29 0 H 3 B32 2 A31 1 D30 0 H 2 B33 1 A32 3 D31 0 H 2 B34 1 A33 3 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 H 1 B37 2 A36 3 D35 0 Variables: B1 1.53512 B2 1.54302 B3 1.54375 B4 1.52249 B5 1.54375 B6 1.54302 B7 1.53512 B8 1.11464 B9 1.11394 B10 1.11418 B11 1.11641 B12 1.11606 B13 1.42078 B14 1.37636 B15 1.49948 B16 1.1139 B17 1.1138 B18 1.11362 B19 1.22336 B20 1.11266 B21 1.11528 B22 1.11563 B23 1.11528 B24 1.11563 B25 1.42078 B26 1.37636 B27 1.49948 B28 1.1139 B29 1.11362 B30 1.1138 B31 1.22336 B32 1.11266 B33 1.11641 B34 1.11606 B35 1.11464 B36 1.11418 B37 1.11394 A1 112.63685 A2 110.66699 A3 112.74365 A4 112.74365 A5 110.66699 A6 112.63685 A7 110.91938 A8 111.65624 A9 111.12829 A10 109.51734 A11 109.56181 A12 108.7896 A13 123.8839 A14 118.02851 A15 109.77943 A16 111.07277 A17 111.8852 A18 121.64766 A19 107.89292 A20 109.6122 A21 109.08365 A22 108.91195 A23 109.28019 A24 108.86214 A25 123.8839 A26 118.02851 A27 109.77943 A28 111.8852 A29 111.07277 A30 121.64766 A31 107.81172 A32 108.42421 A33 109.51105 A34 110.91938 A35 111.12829 A36 111.65624 D1 175.68082 D2 -175.14257 D3 -180. D4 175.14257 D5 -175.68082 D6 178.56102 D7 -61.74278 D8 58.82885 D9 -54.94238 D10 62.16422 D11 -65.29874 D12 118.64986 D13 1.85995 D14 178.80327 D15 -63.91069 D16 61.05233 D17 0.41187 D18 57.41103 D19 -58.50271 D20 58.40739 D21 -53.249 D22 63.37623 D23 -64.80415 D24 120.67344 D25 -1.85995 D26 -178.80327 D27 -61.05233 D28 63.91069 D29 -0.41187 D30 57.89959 D31 121.3626 D32 -122.18359 D33 -178.56102 D34 -58.82885 D35 61.74278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 estimate D2E/DX2 ! ! R2 R(1,36) 1.1146 estimate D2E/DX2 ! ! R3 R(1,37) 1.1142 estimate D2E/DX2 ! ! R4 R(1,38) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.543 estimate D2E/DX2 ! ! R6 R(2,34) 1.1164 estimate D2E/DX2 ! ! R7 R(2,35) 1.1161 estimate D2E/DX2 ! ! R8 R(3,4) 1.5438 estimate D2E/DX2 ! ! R9 R(3,26) 1.4208 estimate D2E/DX2 ! ! R10 R(3,33) 1.1127 estimate D2E/DX2 ! ! R11 R(4,5) 1.5225 estimate D2E/DX2 ! ! R12 R(4,24) 1.1153 estimate D2E/DX2 ! ! R13 R(4,25) 1.1156 estimate D2E/DX2 ! ! R14 R(5,6) 1.5438 estimate D2E/DX2 ! ! R15 R(5,22) 1.1153 estimate D2E/DX2 ! ! R16 R(5,23) 1.1156 estimate D2E/DX2 ! ! R17 R(6,7) 1.543 estimate D2E/DX2 ! ! R18 R(6,14) 1.4208 estimate D2E/DX2 ! ! R19 R(6,21) 1.1127 estimate D2E/DX2 ! ! R20 R(7,8) 1.5351 estimate D2E/DX2 ! ! R21 R(7,12) 1.1164 estimate D2E/DX2 ! ! R22 R(7,13) 1.1161 estimate D2E/DX2 ! ! R23 R(8,9) 1.1146 estimate D2E/DX2 ! ! R24 R(8,10) 1.1139 estimate D2E/DX2 ! ! R25 R(8,11) 1.1142 estimate D2E/DX2 ! ! R26 R(14,15) 1.3764 estimate D2E/DX2 ! ! R27 R(15,16) 1.4995 estimate D2E/DX2 ! ! R28 R(15,20) 1.2234 estimate D2E/DX2 ! ! R29 R(16,17) 1.1139 estimate D2E/DX2 ! ! R30 R(16,18) 1.1138 estimate D2E/DX2 ! ! R31 R(16,19) 1.1136 estimate D2E/DX2 ! ! R32 R(26,27) 1.3764 estimate D2E/DX2 ! ! R33 R(27,28) 1.4995 estimate D2E/DX2 ! ! R34 R(27,32) 1.2234 estimate D2E/DX2 ! ! R35 R(28,29) 1.1139 estimate D2E/DX2 ! ! R36 R(28,30) 1.1136 estimate D2E/DX2 ! ! R37 R(28,31) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,36) 110.9194 estimate D2E/DX2 ! ! A2 A(2,1,37) 111.1283 estimate D2E/DX2 ! ! A3 A(2,1,38) 111.6562 estimate D2E/DX2 ! ! A4 A(36,1,37) 107.6626 estimate D2E/DX2 ! ! A5 A(36,1,38) 107.3565 estimate D2E/DX2 ! ! A6 A(37,1,38) 107.9336 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6369 estimate D2E/DX2 ! ! A8 A(1,2,34) 108.4242 estimate D2E/DX2 ! ! A9 A(1,2,35) 109.5111 estimate D2E/DX2 ! ! A10 A(3,2,34) 109.5173 estimate D2E/DX2 ! ! A11 A(3,2,35) 109.5618 estimate D2E/DX2 ! ! A12 A(34,2,35) 107.0266 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.667 estimate D2E/DX2 ! ! A14 A(2,3,26) 108.8621 estimate D2E/DX2 ! ! A15 A(2,3,33) 107.8117 estimate D2E/DX2 ! ! A16 A(4,3,26) 108.7896 estimate D2E/DX2 ! ! A17 A(4,3,33) 107.8929 estimate D2E/DX2 ! ! A18 A(26,3,33) 112.8228 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.7436 estimate D2E/DX2 ! ! A20 A(3,4,24) 108.9119 estimate D2E/DX2 ! ! A21 A(3,4,25) 109.2802 estimate D2E/DX2 ! ! A22 A(5,4,24) 109.6122 estimate D2E/DX2 ! ! A23 A(5,4,25) 109.0837 estimate D2E/DX2 ! ! A24 A(24,4,25) 107.0475 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.7436 estimate D2E/DX2 ! ! A26 A(4,5,22) 109.6122 estimate D2E/DX2 ! ! A27 A(4,5,23) 109.0837 estimate D2E/DX2 ! ! A28 A(6,5,22) 108.9119 estimate D2E/DX2 ! ! A29 A(6,5,23) 109.2802 estimate D2E/DX2 ! ! A30 A(22,5,23) 107.0475 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.667 estimate D2E/DX2 ! ! A32 A(5,6,14) 108.7896 estimate D2E/DX2 ! ! A33 A(5,6,21) 107.8929 estimate D2E/DX2 ! ! A34 A(7,6,14) 108.8621 estimate D2E/DX2 ! ! A35 A(7,6,21) 107.8117 estimate D2E/DX2 ! ! A36 A(14,6,21) 112.8228 estimate D2E/DX2 ! ! A37 A(6,7,8) 112.6369 estimate D2E/DX2 ! ! A38 A(6,7,12) 109.5173 estimate D2E/DX2 ! ! A39 A(6,7,13) 109.5618 estimate D2E/DX2 ! ! A40 A(8,7,12) 108.4242 estimate D2E/DX2 ! ! A41 A(8,7,13) 109.5111 estimate D2E/DX2 ! ! A42 A(12,7,13) 107.0266 estimate D2E/DX2 ! ! A43 A(7,8,9) 110.9194 estimate D2E/DX2 ! ! A44 A(7,8,10) 111.6562 estimate D2E/DX2 ! ! A45 A(7,8,11) 111.1283 estimate D2E/DX2 ! ! A46 A(9,8,10) 107.3565 estimate D2E/DX2 ! ! A47 A(9,8,11) 107.6626 estimate D2E/DX2 ! ! A48 A(10,8,11) 107.9336 estimate D2E/DX2 ! ! A49 A(6,14,15) 123.8839 estimate D2E/DX2 ! ! A50 A(14,15,16) 118.0285 estimate D2E/DX2 ! ! A51 A(14,15,20) 120.3042 estimate D2E/DX2 ! ! A52 A(16,15,20) 121.6477 estimate D2E/DX2 ! ! A53 A(15,16,17) 109.7794 estimate D2E/DX2 ! ! A54 A(15,16,18) 111.0728 estimate D2E/DX2 ! ! A55 A(15,16,19) 111.8852 estimate D2E/DX2 ! ! A56 A(17,16,18) 106.3118 estimate D2E/DX2 ! ! A57 A(17,16,19) 106.2866 estimate D2E/DX2 ! ! A58 A(18,16,19) 111.2333 estimate D2E/DX2 ! ! A59 A(3,26,27) 123.8839 estimate D2E/DX2 ! ! A60 A(26,27,28) 118.0285 estimate D2E/DX2 ! ! A61 A(26,27,32) 120.3042 estimate D2E/DX2 ! ! A62 A(28,27,32) 121.6477 estimate D2E/DX2 ! ! A63 A(27,28,29) 109.7794 estimate D2E/DX2 ! ! A64 A(27,28,30) 111.8852 estimate D2E/DX2 ! ! A65 A(27,28,31) 111.0728 estimate D2E/DX2 ! ! A66 A(29,28,30) 106.2866 estimate D2E/DX2 ! ! A67 A(29,28,31) 106.3118 estimate D2E/DX2 ! ! A68 A(30,28,31) 111.2333 estimate D2E/DX2 ! ! D1 D(36,1,2,3) -178.561 estimate D2E/DX2 ! ! D2 D(36,1,2,34) -57.1984 estimate D2E/DX2 ! ! D3 D(36,1,2,35) 59.2554 estimate D2E/DX2 ! ! D4 D(37,1,2,3) -58.8288 estimate D2E/DX2 ! ! D5 D(37,1,2,34) 62.5338 estimate D2E/DX2 ! ! D6 D(37,1,2,35) 178.9876 estimate D2E/DX2 ! ! D7 D(38,1,2,3) 61.7428 estimate D2E/DX2 ! ! D8 D(38,1,2,34) -176.8946 estimate D2E/DX2 ! ! D9 D(38,1,2,35) -60.4408 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 175.6808 estimate D2E/DX2 ! ! D11 D(1,2,3,26) -64.8041 estimate D2E/DX2 ! ! D12 D(1,2,3,33) 57.8996 estimate D2E/DX2 ! ! D13 D(34,2,3,4) 54.9424 estimate D2E/DX2 ! ! D14 D(34,2,3,26) 174.4574 estimate D2E/DX2 ! ! D15 D(34,2,3,33) -62.8389 estimate D2E/DX2 ! ! D16 D(35,2,3,4) -62.1642 estimate D2E/DX2 ! ! D17 D(35,2,3,26) 57.3508 estimate D2E/DX2 ! ! D18 D(35,2,3,33) -179.9455 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -175.1426 estimate D2E/DX2 ! ! D20 D(2,3,4,24) -53.249 estimate D2E/DX2 ! ! D21 D(2,3,4,25) 63.3762 estimate D2E/DX2 ! ! D22 D(26,3,4,5) 65.2987 estimate D2E/DX2 ! ! D23 D(26,3,4,24) -172.8077 estimate D2E/DX2 ! ! D24 D(26,3,4,25) -56.1825 estimate D2E/DX2 ! ! D25 D(33,3,4,5) -57.411 estimate D2E/DX2 ! ! D26 D(33,3,4,24) 64.4825 estimate D2E/DX2 ! ! D27 D(33,3,4,25) -178.8922 estimate D2E/DX2 ! ! D28 D(2,3,26,27) 120.6734 estimate D2E/DX2 ! ! D29 D(4,3,26,27) -118.6499 estimate D2E/DX2 ! ! D30 D(33,3,26,27) 1.0382 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D32 D(3,4,5,22) -58.5027 estimate D2E/DX2 ! ! D33 D(3,4,5,23) 58.4074 estimate D2E/DX2 ! ! D34 D(24,4,5,6) 58.5027 estimate D2E/DX2 ! ! D35 D(24,4,5,22) -180.0 estimate D2E/DX2 ! ! D36 D(24,4,5,23) -63.0899 estimate D2E/DX2 ! ! D37 D(25,4,5,6) -58.4074 estimate D2E/DX2 ! ! D38 D(25,4,5,22) 63.0899 estimate D2E/DX2 ! ! D39 D(25,4,5,23) 180.0 estimate D2E/DX2 ! ! D40 D(4,5,6,7) 175.1426 estimate D2E/DX2 ! ! D41 D(4,5,6,14) -65.2987 estimate D2E/DX2 ! ! D42 D(4,5,6,21) 57.411 estimate D2E/DX2 ! ! D43 D(22,5,6,7) 53.249 estimate D2E/DX2 ! ! D44 D(22,5,6,14) 172.8077 estimate D2E/DX2 ! ! D45 D(22,5,6,21) -64.4825 estimate D2E/DX2 ! ! D46 D(23,5,6,7) -63.3762 estimate D2E/DX2 ! ! D47 D(23,5,6,14) 56.1825 estimate D2E/DX2 ! ! D48 D(23,5,6,21) 178.8922 estimate D2E/DX2 ! ! D49 D(5,6,7,8) -175.6808 estimate D2E/DX2 ! ! D50 D(5,6,7,12) -54.9424 estimate D2E/DX2 ! ! D51 D(5,6,7,13) 62.1642 estimate D2E/DX2 ! ! D52 D(14,6,7,8) 64.8041 estimate D2E/DX2 ! ! D53 D(14,6,7,12) -174.4574 estimate D2E/DX2 ! ! D54 D(14,6,7,13) -57.3508 estimate D2E/DX2 ! ! D55 D(21,6,7,8) -57.8996 estimate D2E/DX2 ! ! D56 D(21,6,7,12) 62.8389 estimate D2E/DX2 ! ! D57 D(21,6,7,13) 179.9455 estimate D2E/DX2 ! ! D58 D(5,6,14,15) 118.6499 estimate D2E/DX2 ! ! D59 D(7,6,14,15) -120.6734 estimate D2E/DX2 ! ! D60 D(21,6,14,15) -1.0382 estimate D2E/DX2 ! ! D61 D(6,7,8,9) 178.561 estimate D2E/DX2 ! ! D62 D(6,7,8,10) -61.7428 estimate D2E/DX2 ! ! D63 D(6,7,8,11) 58.8288 estimate D2E/DX2 ! ! D64 D(12,7,8,9) 57.1984 estimate D2E/DX2 ! ! D65 D(12,7,8,10) 176.8946 estimate D2E/DX2 ! ! D66 D(12,7,8,11) -62.5338 estimate D2E/DX2 ! ! D67 D(13,7,8,9) -59.2554 estimate D2E/DX2 ! ! D68 D(13,7,8,10) 60.4408 estimate D2E/DX2 ! ! D69 D(13,7,8,11) -178.9876 estimate D2E/DX2 ! ! D70 D(6,14,15,16) 1.86 estimate D2E/DX2 ! ! D71 D(6,14,15,20) -179.7262 estimate D2E/DX2 ! ! D72 D(14,15,16,17) 178.8033 estimate D2E/DX2 ! ! D73 D(14,15,16,18) -63.9107 estimate D2E/DX2 ! ! D74 D(14,15,16,19) 61.0523 estimate D2E/DX2 ! ! D75 D(20,15,16,17) 0.4119 estimate D2E/DX2 ! ! D76 D(20,15,16,18) 117.6979 estimate D2E/DX2 ! ! D77 D(20,15,16,19) -117.3391 estimate D2E/DX2 ! ! D78 D(3,26,27,28) -1.86 estimate D2E/DX2 ! ! D79 D(3,26,27,32) 179.7262 estimate D2E/DX2 ! ! D80 D(26,27,28,29) -178.8033 estimate D2E/DX2 ! ! D81 D(26,27,28,30) -61.0523 estimate D2E/DX2 ! ! D82 D(26,27,28,31) 63.9107 estimate D2E/DX2 ! ! D83 D(32,27,28,29) -0.4119 estimate D2E/DX2 ! ! D84 D(32,27,28,30) 117.3391 estimate D2E/DX2 ! ! D85 D(32,27,28,31) -117.6979 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 200 maximum allowed number of steps= 228. 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 1.535119 3 6 0 1.424151 0.000000 2.129010 4 6 0 1.372665 0.108782 3.668064 5 6 0 2.754181 0.231628 4.296003 6 6 0 2.702695 0.340410 5.835056 7 6 0 4.126846 0.340410 6.428947 8 6 0 4.126846 0.340410 7.964066 9 1 0 5.167688 0.314264 8.362054 10 1 0 3.636699 1.252342 8.375150 11 1 0 3.588919 -0.548823 8.365680 12 1 0 4.678101 -0.564017 6.076107 13 1 0 4.687160 1.230739 6.056198 14 8 0 2.058457 1.556976 6.186537 15 6 0 0.890032 1.625134 6.910760 16 6 0 0.282916 0.340999 7.391233 17 1 0 -0.640102 0.556201 7.976475 18 1 0 -0.031460 -0.298333 6.535093 19 1 0 0.965935 -0.210156 8.076706 20 8 0 0.388578 2.709792 7.172805 21 1 0 2.171895 -0.556968 6.223624 22 1 0 3.372407 -0.653594 4.016670 23 1 0 3.265204 1.131860 3.879975 24 1 0 0.754439 0.994004 3.947396 25 1 0 0.861642 -0.791450 4.084091 26 8 0 2.068389 -1.216565 1.777529 27 6 0 3.236814 -1.284724 1.053306 28 6 0 3.843930 -0.000589 0.572833 29 1 0 4.766948 -0.215791 -0.012409 30 1 0 3.160911 0.550566 -0.112639 31 1 0 4.158306 0.638743 1.428973 32 8 0 3.738268 -2.369382 0.791261 33 1 0 1.954951 0.897379 1.740442 34 1 0 -0.551255 0.904427 1.887959 35 1 0 -0.560314 -0.890329 1.907869 36 1 0 -1.040842 0.026146 -0.397988 37 1 0 0.537927 0.889234 -0.401614 38 1 0 0.490147 -0.911932 -0.411084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535119 0.000000 3 C 2.561423 1.543021 0.000000 4 C 3.918001 2.538798 1.543752 0.000000 5 C 5.108307 3.906616 2.553133 1.522493 0.000000 6 C 6.439590 5.090177 3.935140 2.553133 1.543752 7 C 7.647098 6.410639 5.090177 3.906616 2.538798 8 C 8.976251 7.647098 6.439590 5.108307 3.918001 9 H 9.835025 8.568011 7.277614 6.039700 4.729125 10 H 9.216131 7.847290 6.743737 5.346984 4.296526 11 H 9.119548 7.735510 6.624461 5.235631 4.227076 12 H 7.689071 6.543953 5.146443 4.144543 2.739213 13 H 7.756398 6.627544 5.252118 4.236490 2.798734 14 O 6.703332 5.319503 4.392043 2.985010 2.411369 15 C 7.154846 5.686012 5.078531 3.612110 3.500553 16 C 7.404502 5.872853 5.395339 3.886318 3.962268 17 H 8.021424 6.496935 6.226021 4.776382 5.017209 18 H 6.541975 5.008966 4.649879 3.218256 3.613057 19 H 8.136975 6.615856 5.969020 4.438837 4.205557 20 O 7.677441 6.267174 5.818526 4.474024 4.473630 21 H 6.615198 5.197059 4.199428 2.759145 2.162560 22 H 5.285258 4.237737 2.790367 2.168343 1.115279 23 H 5.195851 4.176244 2.781450 2.161782 1.115635 24 H 4.139946 2.715935 2.177862 1.115279 2.168343 25 H 4.248367 2.804654 2.182923 1.115635 2.161782 26 O 2.986281 2.411851 1.420779 2.411369 2.985010 27 C 3.638260 3.515626 2.468482 3.500553 3.612110 28 C 3.886378 3.962549 2.876981 3.962268 3.886318 29 H 4.771846 5.016493 3.975743 5.017209 4.776382 30 H 3.210478 3.606881 2.888677 4.205557 4.438837 31 H 4.443137 4.208417 2.893726 3.613057 3.218256 32 O 4.496078 4.487978 3.571930 4.473630 4.474024 33 H 2.766995 2.160852 1.112665 2.162560 2.759145 34 H 2.164778 1.116408 2.185937 2.739213 4.144543 35 H 2.178669 1.116055 2.186250 2.798734 4.236490 36 H 1.114644 2.195663 3.530240 4.729125 6.039700 37 H 1.114180 2.197962 2.824923 4.227076 5.235631 38 H 1.113936 2.204442 2.855882 4.296526 5.346984 6 7 8 9 10 6 C 0.000000 7 C 1.543021 0.000000 8 C 2.561423 1.535119 0.000000 9 H 3.530240 2.195663 1.114644 0.000000 10 H 2.855882 2.204442 1.113936 1.795575 0.000000 11 H 2.824923 2.197962 1.114180 1.799291 1.801824 12 H 2.185937 1.116408 2.164778 2.497324 3.109546 13 H 2.186250 1.116055 2.178669 2.527411 2.545874 14 O 1.420779 2.411851 2.986281 3.993060 2.715451 15 C 2.468482 3.515626 3.638260 4.703507 3.134899 16 C 2.876981 3.962549 3.886378 4.980382 3.611994 17 H 3.975743 5.016493 4.771846 5.825602 4.351389 18 H 2.893726 4.208417 4.443137 5.544746 4.387003 19 H 2.888677 3.606881 3.210478 4.243957 3.059567 20 O 3.571930 4.487978 4.496078 5.476565 3.757671 21 H 1.112665 2.160852 2.766995 3.782421 3.169908 22 H 2.177862 2.715935 4.139946 4.800223 4.764324 23 H 2.182923 2.804654 4.248367 4.937301 4.512108 24 H 2.790367 4.237737 5.285258 6.279174 5.289534 25 H 2.781450 4.176244 5.195851 6.169733 5.503745 26 O 4.392043 5.319503 6.703332 7.436738 7.216904 27 C 5.078531 5.686012 7.154846 7.726761 7.759253 28 C 5.395339 5.872853 7.404502 7.907176 7.904994 29 H 6.226021 6.496935 8.021424 8.400784 8.589762 30 H 5.969020 6.615856 8.136975 8.712257 8.530031 31 H 4.649879 5.008966 6.541975 7.013683 6.992707 32 O 5.818526 6.267174 7.677441 8.158560 8.404913 33 H 4.199428 5.197059 6.615198 7.382916 6.853731 34 H 5.146443 6.543953 7.689071 8.658436 7.729401 35 H 5.252118 6.627544 7.756398 8.713069 8.001980 36 H 7.277614 8.568011 9.835025 10.740913 10.017529 37 H 6.624461 7.735510 9.119548 9.928100 9.314817 38 H 6.743737 7.847290 9.216131 10.017529 9.580332 11 12 13 14 15 11 H 0.000000 12 H 2.535488 0.000000 13 H 3.115556 1.794889 0.000000 14 O 3.394903 3.372438 2.652074 0.000000 15 C 3.758574 4.454043 3.912034 1.376358 0.000000 16 C 3.559633 4.676137 4.687357 2.466260 1.499482 17 H 4.388300 5.757566 5.702823 3.389343 2.149343 18 H 4.064596 4.739327 4.983250 2.816277 2.165640 19 H 2.660497 4.231760 4.472823 2.808753 2.175657 20 O 4.720563 5.506413 4.681049 2.256149 1.223359 21 H 2.568351 2.510553 3.090386 2.117310 2.622385 22 H 4.355656 2.440110 3.072288 3.364729 4.441908 23 H 4.801150 3.113723 2.601477 2.637649 3.882064 24 H 5.471365 4.727998 4.468712 2.651632 3.032860 25 H 5.082215 4.311057 4.755317 3.371609 3.718970 26 O 6.794235 5.070916 5.581600 5.208837 5.984467 27 C 7.357740 5.274965 5.784460 5.984467 6.948700 28 C 7.816269 5.594579 5.682824 6.093242 7.178984 29 H 8.467056 6.099113 6.239134 6.993251 8.145536 30 H 8.560009 6.468751 6.391136 6.473630 7.459204 31 H 7.060625 4.828320 4.694822 5.280808 6.457908 32 O 7.791570 5.663234 6.448319 6.880919 7.843270 33 H 6.975323 5.324398 5.118774 4.495948 5.328778 34 H 7.823928 6.858795 6.702364 5.070916 5.274965 35 H 7.683495 6.702364 7.017374 5.581600 5.784460 36 H 9.928100 8.658436 8.713069 7.436738 7.726761 37 H 9.393722 7.823928 7.683495 6.794235 7.357740 38 H 9.314817 7.729401 8.001980 7.216904 7.759253 16 17 18 19 20 16 C 0.000000 17 H 1.113904 0.000000 18 H 1.113801 1.782766 0.000000 19 H 1.113624 1.782331 1.838244 0.000000 20 O 2.381188 2.518337 3.103534 3.110704 0.000000 21 H 2.395391 3.495563 2.240241 2.237974 3.840949 22 H 4.682077 5.765751 4.249115 4.740425 5.493341 23 H 4.674231 5.688947 4.468009 4.969929 4.648396 24 H 3.536773 4.286012 2.997324 4.306499 3.671655 25 H 3.543240 4.384295 2.654846 4.036056 4.692828 26 O 6.093242 6.993251 5.280808 6.473630 6.880919 27 C 7.178984 8.145536 6.457908 7.459204 7.843270 28 C 7.699875 8.673550 7.117292 8.039582 7.927500 29 H 8.673550 9.677522 8.117963 8.937645 8.908224 30 H 8.039582 8.937645 7.423221 8.512461 8.088621 31 H 7.117292 8.117963 6.671186 7.423221 7.175772 32 O 7.927500 8.908224 7.175772 8.088621 8.817173 33 H 5.919181 6.763047 5.325809 6.507920 5.937081 34 H 5.594579 6.099113 4.828320 6.468751 5.663234 35 H 5.682824 6.239134 4.694822 6.391136 6.448319 36 H 7.907176 8.400784 7.013683 8.712257 8.158560 37 H 7.816269 8.467056 7.060625 8.560009 7.791570 38 H 7.904994 8.589762 6.992707 8.530031 8.404913 21 22 23 24 25 21 H 0.000000 22 H 2.514202 0.000000 23 H 3.088715 1.793885 0.000000 24 H 3.097727 3.094049 2.515451 0.000000 25 H 2.519791 2.515451 3.085109 1.793885 0.000000 26 O 4.495948 2.651632 3.371609 3.364729 2.637649 27 C 5.328778 3.032860 3.718970 4.441908 3.882064 28 C 5.919181 3.536773 3.543240 4.682077 4.674231 29 H 6.763047 4.286012 4.384295 5.765751 5.688947 30 H 6.507920 4.306499 4.036056 4.740425 4.969929 31 H 5.325809 2.997324 2.654846 4.249115 4.468009 32 O 5.937081 3.671655 4.692828 5.493341 4.648396 33 H 4.718169 3.097727 2.519791 2.514202 3.088715 34 H 5.324398 4.727998 4.311057 2.440110 3.113723 35 H 5.118774 4.468712 4.755317 3.072288 2.601477 36 H 7.382916 6.279174 6.169733 4.800223 4.937301 37 H 6.975323 5.471365 5.082215 4.355656 4.801150 38 H 6.853731 5.289534 5.503745 4.764324 4.512108 26 27 28 29 30 26 O 0.000000 27 C 1.376358 0.000000 28 C 2.466260 1.499482 0.000000 29 H 3.389343 2.149343 1.113904 0.000000 30 H 2.808753 2.175657 1.113624 1.782331 0.000000 31 H 2.816277 2.165640 1.113801 1.782766 1.838244 32 O 2.256149 1.223359 2.381188 2.518337 3.110704 33 H 2.117310 2.622385 2.395391 3.495563 2.237974 34 H 3.372438 4.454043 4.676137 5.757566 4.231760 35 H 2.652074 3.912034 4.687357 5.702823 4.472823 36 H 3.993060 4.703507 4.980382 5.825602 4.243957 37 H 3.394903 3.758574 3.559633 4.388300 2.660497 38 H 2.715451 3.134899 3.611994 4.351389 3.059567 31 32 33 34 35 31 H 0.000000 32 O 3.103534 0.000000 33 H 2.240241 3.840949 0.000000 34 H 4.739327 5.506413 2.510553 0.000000 35 H 4.983250 4.681049 3.090386 1.794889 0.000000 36 H 5.544746 5.476565 3.782421 2.497324 2.527411 37 H 4.064596 4.720563 2.568351 2.535488 3.115556 38 H 4.387003 3.757671 3.169908 3.109546 2.545874 36 37 38 36 H 0.000000 37 H 1.799291 0.000000 38 H 1.795575 1.801824 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063423 -0.170205 -3.982033 2 6 0 -2.063423 -0.170205 -2.446914 3 6 0 -0.639272 -0.170205 -1.853023 4 6 0 -0.690758 -0.061423 -0.313970 5 6 0 0.690758 0.061423 0.313970 6 6 0 0.639272 0.170205 1.853023 7 6 0 2.063423 0.170205 2.446914 8 6 0 2.063423 0.170205 3.982033 9 1 0 3.104265 0.144059 4.380021 10 1 0 1.573276 1.082137 4.393117 11 1 0 1.525496 -0.719029 4.383647 12 1 0 2.614678 -0.734222 2.094074 13 1 0 2.623737 1.060534 2.074164 14 8 0 -0.004966 1.386770 2.204504 15 6 0 -1.173391 1.454929 2.928727 16 6 0 -1.780507 0.170794 3.409200 17 1 0 -2.703525 0.385996 3.994442 18 1 0 -2.094883 -0.468538 2.553060 19 1 0 -1.097488 -0.380361 4.094672 20 8 0 -1.674845 2.539587 3.190772 21 1 0 0.108472 -0.727174 2.241591 22 1 0 1.308984 -0.823799 0.034637 23 1 0 1.201781 0.961655 -0.102058 24 1 0 -1.308984 0.823799 -0.034637 25 1 0 -1.201781 -0.961655 0.102058 26 8 0 0.004966 -1.386770 -2.204504 27 6 0 1.173391 -1.454929 -2.928727 28 6 0 1.780507 -0.170794 -3.409200 29 1 0 2.703525 -0.385996 -3.994442 30 1 0 1.097488 0.380361 -4.094672 31 1 0 2.094883 0.468538 -2.553060 32 8 0 1.674845 -2.539587 -3.190772 33 1 0 -0.108472 0.727174 -2.241591 34 1 0 -2.614678 0.734222 -2.094074 35 1 0 -2.623737 -1.060534 -2.074164 36 1 0 -3.104265 -0.144059 -4.380021 37 1 0 -1.525496 0.719029 -4.383647 38 1 0 -1.573276 -1.082137 -4.393117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7364429 0.2432195 0.2000254 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.6950236179 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.70D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.438326832 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.19389 -19.19389 -19.13319 -19.13319 -10.32381 Alpha occ. eigenvalues -- -10.32381 -10.26154 -10.26153 -10.21068 -10.21068 Alpha occ. eigenvalues -- -10.20261 -10.20239 -10.20107 -10.20107 -10.19124 Alpha occ. eigenvalues -- -10.19124 -1.09412 -1.09380 -1.01470 -1.01432 Alpha occ. eigenvalues -- -0.82551 -0.80135 -0.76620 -0.75455 -0.75429 Alpha occ. eigenvalues -- -0.71949 -0.67379 -0.62157 -0.61593 -0.60588 Alpha occ. eigenvalues -- -0.57535 -0.56427 -0.50956 -0.50681 -0.49985 Alpha occ. eigenvalues -- -0.47999 -0.46350 -0.45797 -0.45134 -0.44636 Alpha occ. eigenvalues -- -0.44620 -0.44503 -0.43078 -0.42714 -0.40757 Alpha occ. eigenvalues -- -0.40686 -0.39913 -0.39613 -0.38994 -0.36935 Alpha occ. eigenvalues -- -0.36862 -0.36612 -0.36104 -0.36092 -0.35624 Alpha occ. eigenvalues -- -0.34933 -0.33737 -0.33688 -0.33616 -0.29393 Alpha occ. eigenvalues -- -0.28525 -0.26754 -0.26725 Alpha virt. eigenvalues -- 0.00121 0.00257 0.06055 0.06302 0.08451 Alpha virt. eigenvalues -- 0.08877 0.09843 0.10508 0.10640 0.12030 Alpha virt. eigenvalues -- 0.12249 0.12419 0.13280 0.13638 0.14665 Alpha virt. eigenvalues -- 0.15063 0.16341 0.16596 0.16731 0.17362 Alpha virt. eigenvalues -- 0.17807 0.18614 0.18619 0.19637 0.20420 Alpha virt. eigenvalues -- 0.20475 0.20743 0.22045 0.22356 0.22565 Alpha virt. eigenvalues -- 0.23449 0.24212 0.24807 0.28615 0.29268 Alpha virt. eigenvalues -- 0.32355 0.33178 0.34170 0.34531 0.45423 Alpha virt. eigenvalues -- 0.46633 0.46929 0.50556 0.51584 0.53422 Alpha virt. eigenvalues -- 0.54427 0.54476 0.56295 0.56937 0.57537 Alpha virt. eigenvalues -- 0.58397 0.59088 0.59482 0.59526 0.60723 Alpha virt. eigenvalues -- 0.61611 0.63138 0.63645 0.64540 0.66027 Alpha virt. eigenvalues -- 0.66569 0.66878 0.67322 0.68707 0.69404 Alpha virt. eigenvalues -- 0.70937 0.71844 0.74119 0.76046 0.76534 Alpha virt. eigenvalues -- 0.77101 0.79659 0.79768 0.81936 0.82509 Alpha virt. eigenvalues -- 0.82804 0.83979 0.84872 0.85444 0.85569 Alpha virt. eigenvalues -- 0.86678 0.87195 0.87295 0.87425 0.89161 Alpha virt. eigenvalues -- 0.91001 0.91811 0.92170 0.93154 0.93374 Alpha virt. eigenvalues -- 0.93903 0.94006 0.94937 0.97451 0.98228 Alpha virt. eigenvalues -- 0.98680 0.98693 1.00019 1.01321 1.01335 Alpha virt. eigenvalues -- 1.03902 1.04610 1.06785 1.07202 1.09468 Alpha virt. eigenvalues -- 1.09587 1.11598 1.12598 1.13425 1.20468 Alpha virt. eigenvalues -- 1.21883 1.25775 1.28985 1.30999 1.34087 Alpha virt. eigenvalues -- 1.38101 1.39938 1.40977 1.42543 1.43175 Alpha virt. eigenvalues -- 1.44427 1.44761 1.53031 1.53419 1.54047 Alpha virt. eigenvalues -- 1.56960 1.59161 1.61032 1.61394 1.64057 Alpha virt. eigenvalues -- 1.64981 1.69209 1.70080 1.71985 1.73369 Alpha virt. eigenvalues -- 1.75771 1.76992 1.78207 1.79389 1.80744 Alpha virt. eigenvalues -- 1.80886 1.82349 1.83076 1.86127 1.87083 Alpha virt. eigenvalues -- 1.87194 1.87682 1.90077 1.91891 1.92558 Alpha virt. eigenvalues -- 1.94396 1.94873 1.95414 1.96365 1.96431 Alpha virt. eigenvalues -- 1.98597 1.99103 2.00097 2.01632 2.02770 Alpha virt. eigenvalues -- 2.04557 2.06914 2.08475 2.09737 2.10720 Alpha virt. eigenvalues -- 2.11677 2.12046 2.13487 2.17024 2.18604 Alpha virt. eigenvalues -- 2.20245 2.23247 2.23936 2.25326 2.25990 Alpha virt. eigenvalues -- 2.31161 2.31713 2.33466 2.34804 2.37370 Alpha virt. eigenvalues -- 2.40120 2.40991 2.42680 2.43021 2.52536 Alpha virt. eigenvalues -- 2.54447 2.57744 2.58450 2.61871 2.62041 Alpha virt. eigenvalues -- 2.63927 2.64970 2.69031 2.70366 2.71104 Alpha virt. eigenvalues -- 2.75258 2.75740 2.83553 2.87106 2.95486 Alpha virt. eigenvalues -- 2.96034 2.98249 2.98436 3.16089 3.17979 Alpha virt. eigenvalues -- 3.93501 3.95381 4.08561 4.09734 4.16921 Alpha virt. eigenvalues -- 4.17572 4.20408 4.20562 4.25360 4.36164 Alpha virt. eigenvalues -- 4.38625 4.42064 4.47593 4.47628 4.59186 Alpha virt. eigenvalues -- 4.70279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095271 0.354189 -0.037648 0.004516 -0.000140 0.000001 2 C 0.354189 5.048325 0.375968 -0.055319 0.004234 -0.000079 3 C -0.037648 0.375968 4.820625 0.366309 -0.030562 0.003024 4 C 0.004516 -0.055319 0.366309 5.117708 0.347411 -0.030562 5 C -0.000140 0.004234 -0.030562 0.347411 5.117708 0.366309 6 C 0.000001 -0.000079 0.003024 -0.030562 0.366309 4.820625 7 C 0.000000 0.000001 -0.000079 0.004234 -0.055319 0.375968 8 C 0.000000 0.000000 0.000001 -0.000140 0.004516 -0.037648 9 H 0.000000 0.000000 0.000000 0.000001 -0.000108 0.003848 10 H 0.000000 0.000000 0.000000 0.000000 0.000157 -0.006968 11 H 0.000000 0.000000 0.000000 0.000001 0.000022 -0.004496 12 H 0.000000 0.000000 -0.000001 -0.000020 -0.000590 -0.031476 13 H 0.000000 0.000000 -0.000001 0.000008 -0.006327 -0.032001 14 O 0.000000 0.000000 0.000067 0.000085 -0.053157 0.184821 15 C 0.000000 0.000000 -0.000024 0.000538 0.000901 -0.013469 16 C 0.000000 0.000000 0.000020 -0.001501 -0.000226 -0.004833 17 H 0.000000 0.000000 0.000000 0.000014 -0.000018 0.000753 18 H 0.000000 -0.000001 -0.000016 0.001670 -0.000481 -0.002811 19 H 0.000000 0.000000 0.000000 0.000017 0.000235 -0.002864 20 O 0.000000 0.000000 0.000000 -0.000070 -0.000043 0.002465 21 H 0.000000 0.000000 0.000058 -0.005854 -0.050645 0.357594 22 H -0.000001 0.000192 -0.006356 -0.036688 0.356766 -0.029239 23 H 0.000000 0.000017 -0.003402 -0.041958 0.361074 -0.030272 24 H -0.000026 -0.000294 -0.029239 0.356766 -0.036688 -0.006356 25 H -0.000016 -0.005707 -0.030272 0.361074 -0.041958 -0.003402 26 O 0.000058 -0.051592 0.184821 -0.053157 0.000085 0.000067 27 C 0.000841 0.001103 -0.013469 0.000901 0.000538 -0.000024 28 C -0.001492 -0.000364 -0.004833 -0.000226 -0.001501 0.000020 29 H 0.000014 -0.000017 0.000753 -0.000018 0.000014 0.000000 30 H 0.001707 -0.000452 -0.002864 0.000235 0.000017 0.000000 31 H 0.000021 0.000216 -0.002811 -0.000481 0.001670 -0.000016 32 O -0.000059 -0.000046 0.002465 -0.000043 -0.000070 0.000000 33 H -0.005112 -0.049176 0.357594 -0.050645 -0.005854 0.000058 34 H -0.036548 0.360067 -0.031476 -0.000590 -0.000020 -0.000001 35 H -0.037221 0.368222 -0.032001 -0.006327 0.000008 -0.000001 36 H 0.370794 -0.026574 0.003848 -0.000108 0.000001 0.000000 37 H 0.371880 -0.036759 -0.004496 0.000022 0.000001 0.000000 38 H 0.376124 -0.032978 -0.006968 0.000157 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000079 0.000001 0.000000 0.000000 0.000000 -0.000001 4 C 0.004234 -0.000140 0.000001 0.000000 0.000001 -0.000020 5 C -0.055319 0.004516 -0.000108 0.000157 0.000022 -0.000590 6 C 0.375968 -0.037648 0.003848 -0.006968 -0.004496 -0.031476 7 C 5.048325 0.354189 -0.026574 -0.032978 -0.036759 0.360067 8 C 0.354189 5.095271 0.370794 0.376124 0.371880 -0.036548 9 H -0.026574 0.370794 0.564049 -0.028112 -0.028750 -0.003088 10 H -0.032978 0.376124 -0.028112 0.552598 -0.032046 0.004879 11 H -0.036759 0.371880 -0.028750 -0.032046 0.586385 -0.003980 12 H 0.360067 -0.036548 -0.003088 0.004879 -0.003980 0.598634 13 H 0.368222 -0.037221 -0.002455 -0.003682 0.004808 -0.032391 14 O -0.051592 0.000058 0.000071 0.005753 -0.000264 0.003098 15 C 0.001103 0.000841 -0.000032 0.001666 0.000012 -0.000015 16 C -0.000364 -0.001492 0.000025 0.000177 -0.000542 0.000029 17 H -0.000017 0.000014 0.000000 -0.000005 0.000007 0.000000 18 H 0.000216 0.000021 0.000000 0.000007 -0.000017 -0.000001 19 H -0.000452 0.001707 -0.000029 0.000101 0.002353 -0.000008 20 O -0.000046 -0.000059 0.000000 -0.000110 0.000000 0.000000 21 H -0.049176 -0.005112 -0.000004 0.000055 0.005034 -0.000968 22 H -0.000294 -0.000026 -0.000004 -0.000002 0.000004 0.002435 23 H -0.005707 -0.000016 0.000001 0.000010 0.000005 0.000123 24 H 0.000192 -0.000001 0.000000 -0.000001 0.000000 -0.000007 25 H 0.000017 0.000000 0.000000 0.000000 -0.000002 0.000005 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 32 O 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 3 C -0.000001 0.000067 -0.000024 0.000020 0.000000 -0.000016 4 C 0.000008 0.000085 0.000538 -0.001501 0.000014 0.001670 5 C -0.006327 -0.053157 0.000901 -0.000226 -0.000018 -0.000481 6 C -0.032001 0.184821 -0.013469 -0.004833 0.000753 -0.002811 7 C 0.368222 -0.051592 0.001103 -0.000364 -0.000017 0.000216 8 C -0.037221 0.000058 0.000841 -0.001492 0.000014 0.000021 9 H -0.002455 0.000071 -0.000032 0.000025 0.000000 0.000000 10 H -0.003682 0.005753 0.001666 0.000177 -0.000005 0.000007 11 H 0.004808 -0.000264 0.000012 -0.000542 0.000007 -0.000017 12 H -0.032391 0.003098 -0.000015 0.000029 0.000000 -0.000001 13 H 0.583626 -0.000687 -0.000215 0.000032 0.000001 -0.000003 14 O -0.000687 8.319332 0.234351 -0.097537 0.002571 0.002056 15 C -0.000215 0.234351 4.313631 0.307862 -0.021245 -0.019277 16 C 0.000032 -0.097537 0.307862 5.391535 0.357461 0.345218 17 H 0.000001 0.002571 -0.021245 0.357461 0.510934 -0.023370 18 H -0.000003 0.002056 -0.019277 0.345218 -0.023370 0.537668 19 H -0.000003 0.001979 -0.018917 0.347892 -0.023402 -0.022610 20 O -0.000005 -0.071394 0.610336 -0.091473 0.003293 0.001479 21 H 0.005653 -0.032777 -0.016423 0.013299 -0.000022 -0.000115 22 H 0.000116 0.002907 -0.000015 0.000023 0.000000 -0.000008 23 H 0.004572 -0.000422 -0.000206 0.000037 0.000001 -0.000002 24 H 0.000012 0.006579 0.002091 0.000171 -0.000004 0.000047 25 H 0.000004 -0.000205 0.000024 -0.000559 0.000006 0.002476 26 O 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000002 0.000002 0.000001 -0.000001 0.000000 0.000001 34 H 0.000000 -0.000002 -0.000002 0.000000 0.000000 0.000001 35 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000002 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000026 2 C 0.000000 0.000000 0.000000 0.000192 0.000017 -0.000294 3 C 0.000000 0.000000 0.000058 -0.006356 -0.003402 -0.029239 4 C 0.000017 -0.000070 -0.005854 -0.036688 -0.041958 0.356766 5 C 0.000235 -0.000043 -0.050645 0.356766 0.361074 -0.036688 6 C -0.002864 0.002465 0.357594 -0.029239 -0.030272 -0.006356 7 C -0.000452 -0.000046 -0.049176 -0.000294 -0.005707 0.000192 8 C 0.001707 -0.000059 -0.005112 -0.000026 -0.000016 -0.000001 9 H -0.000029 0.000000 -0.000004 -0.000004 0.000001 0.000000 10 H 0.000101 -0.000110 0.000055 -0.000002 0.000010 -0.000001 11 H 0.002353 0.000000 0.005034 0.000004 0.000005 0.000000 12 H -0.000008 0.000000 -0.000968 0.002435 0.000123 -0.000007 13 H -0.000003 -0.000005 0.005653 0.000116 0.004572 0.000012 14 O 0.001979 -0.071394 -0.032777 0.002907 -0.000422 0.006579 15 C -0.018917 0.610336 -0.016423 -0.000015 -0.000206 0.002091 16 C 0.347892 -0.091473 0.013299 0.000023 0.000037 0.000171 17 H -0.023402 0.003293 -0.000022 0.000000 0.000001 -0.000004 18 H -0.022610 0.001479 -0.000115 -0.000008 -0.000002 0.000047 19 H 0.530121 0.001285 0.000103 0.000000 -0.000003 0.000012 20 O 0.001285 7.993959 -0.000108 0.000000 -0.000006 -0.000126 21 H 0.000103 -0.000108 0.631350 -0.000734 0.005682 0.000146 22 H 0.000000 0.000000 -0.000734 0.581271 -0.033530 0.005594 23 H -0.000003 -0.000006 0.005682 -0.033530 0.595735 -0.004326 24 H 0.000012 -0.000126 0.000146 0.005594 -0.004326 0.581271 25 H -0.000018 -0.000001 0.005181 -0.004326 0.005546 -0.033530 26 O 0.000000 0.000000 0.000002 0.006579 -0.000205 0.002907 27 C 0.000000 0.000000 0.000001 0.002091 0.000024 -0.000015 28 C 0.000000 0.000000 -0.000001 0.000171 -0.000559 0.000023 29 H 0.000000 0.000000 0.000000 -0.000004 0.000006 0.000000 30 H 0.000000 0.000000 0.000000 0.000012 -0.000018 0.000000 31 H 0.000000 0.000000 0.000001 0.000047 0.002476 -0.000008 32 O 0.000000 0.000000 0.000000 -0.000126 -0.000001 0.000000 33 H 0.000000 0.000000 0.000001 0.000146 0.005181 -0.000734 34 H 0.000000 0.000000 0.000000 -0.000007 0.000005 0.002435 35 H 0.000000 0.000000 -0.000002 0.000012 0.000004 0.000116 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 37 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000004 38 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000002 25 26 27 28 29 30 1 C -0.000016 0.000058 0.000841 -0.001492 0.000014 0.001707 2 C -0.005707 -0.051592 0.001103 -0.000364 -0.000017 -0.000452 3 C -0.030272 0.184821 -0.013469 -0.004833 0.000753 -0.002864 4 C 0.361074 -0.053157 0.000901 -0.000226 -0.000018 0.000235 5 C -0.041958 0.000085 0.000538 -0.001501 0.000014 0.000017 6 C -0.003402 0.000067 -0.000024 0.000020 0.000000 0.000000 7 C 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000005 -0.000002 -0.000002 0.000000 0.000000 0.000000 13 H 0.000004 0.000000 0.000000 -0.000001 0.000000 0.000000 14 O -0.000205 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000559 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.002476 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 20 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.005181 0.000002 0.000001 -0.000001 0.000000 0.000000 22 H -0.004326 0.006579 0.002091 0.000171 -0.000004 0.000012 23 H 0.005546 -0.000205 0.000024 -0.000559 0.000006 -0.000018 24 H -0.033530 0.002907 -0.000015 0.000023 0.000000 0.000000 25 H 0.595735 -0.000422 -0.000206 0.000037 0.000001 -0.000003 26 O -0.000422 8.319332 0.234351 -0.097537 0.002571 0.001979 27 C -0.000206 0.234351 4.313631 0.307862 -0.021245 -0.018917 28 C 0.000037 -0.097537 0.307862 5.391535 0.357461 0.347892 29 H 0.000001 0.002571 -0.021245 0.357461 0.510934 -0.023402 30 H -0.000003 0.001979 -0.018917 0.347892 -0.023402 0.530121 31 H -0.000002 0.002056 -0.019277 0.345218 -0.023370 -0.022610 32 O -0.000006 -0.071394 0.610336 -0.091473 0.003293 0.001285 33 H 0.005682 -0.032777 -0.016423 0.013299 -0.000022 0.000103 34 H 0.000123 0.003098 -0.000015 0.000029 0.000000 -0.000008 35 H 0.004572 -0.000687 -0.000215 0.000032 0.000001 -0.000003 36 H 0.000001 0.000071 -0.000032 0.000025 0.000000 -0.000029 37 H 0.000005 -0.000264 0.000012 -0.000542 0.000007 0.002353 38 H 0.000010 0.005753 0.001666 0.000177 -0.000005 0.000101 31 32 33 34 35 36 1 C 0.000021 -0.000059 -0.005112 -0.036548 -0.037221 0.370794 2 C 0.000216 -0.000046 -0.049176 0.360067 0.368222 -0.026574 3 C -0.002811 0.002465 0.357594 -0.031476 -0.032001 0.003848 4 C -0.000481 -0.000043 -0.050645 -0.000590 -0.006327 -0.000108 5 C 0.001670 -0.000070 -0.005854 -0.000020 0.000008 0.000001 6 C -0.000016 0.000000 0.000058 -0.000001 -0.000001 0.000000 7 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000002 0.000000 -0.000002 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000002 -0.000002 0.000000 0.000000 15 C 0.000000 0.000000 0.000001 -0.000002 0.000000 0.000000 16 C 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000001 0.000001 0.000002 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000001 0.000000 -0.000002 0.000000 22 H 0.000047 -0.000126 0.000146 -0.000007 0.000012 0.000000 23 H 0.002476 -0.000001 0.005181 0.000005 0.000004 0.000000 24 H -0.000008 0.000000 -0.000734 0.002435 0.000116 -0.000004 25 H -0.000002 -0.000006 0.005682 0.000123 0.004572 0.000001 26 O 0.002056 -0.071394 -0.032777 0.003098 -0.000687 0.000071 27 C -0.019277 0.610336 -0.016423 -0.000015 -0.000215 -0.000032 28 C 0.345218 -0.091473 0.013299 0.000029 0.000032 0.000025 29 H -0.023370 0.003293 -0.000022 0.000000 0.000001 0.000000 30 H -0.022610 0.001285 0.000103 -0.000008 -0.000003 -0.000029 31 H 0.537668 0.001479 -0.000115 -0.000001 -0.000003 0.000000 32 O 0.001479 7.993959 -0.000108 0.000000 -0.000005 0.000000 33 H -0.000115 -0.000108 0.631350 -0.000968 0.005653 -0.000004 34 H -0.000001 0.000000 -0.000968 0.598634 -0.032391 -0.003088 35 H -0.000003 -0.000005 0.005653 -0.032391 0.583626 -0.002455 36 H 0.000000 0.000000 -0.000004 -0.003088 -0.002455 0.564049 37 H -0.000017 0.000000 0.005034 -0.003980 0.004808 -0.028750 38 H 0.000007 -0.000110 0.000055 0.004879 -0.003682 -0.028112 37 38 1 C 0.371880 0.376124 2 C -0.036759 -0.032978 3 C -0.004496 -0.006968 4 C 0.000022 0.000157 5 C 0.000001 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 O 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 O 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 -0.000001 23 H -0.000002 0.000000 24 H 0.000004 -0.000002 25 H 0.000005 0.000010 26 O -0.000264 0.005753 27 C 0.000012 0.001666 28 C -0.000542 0.000177 29 H 0.000007 -0.000005 30 H 0.002353 0.000101 31 H -0.000017 0.000007 32 O 0.000000 -0.000110 33 H 0.005034 0.000055 34 H -0.003980 0.004879 35 H 0.004808 -0.003682 36 H -0.028750 -0.028112 37 H 0.586385 -0.032046 38 H -0.032046 0.552598 Mulliken charges: 1 1 C -0.457152 2 C -0.253178 3 C 0.120968 4 C -0.277956 5 C -0.277956 6 C 0.120968 7 C -0.253178 8 C -0.457152 9 H 0.150367 10 H 0.162378 11 H 0.136346 12 H 0.139826 13 H 0.147939 14 O -0.455692 15 C 0.616484 16 C -0.565251 17 H 0.193031 18 H 0.177851 19 H 0.182501 20 O -0.449376 21 H 0.137781 22 H 0.152996 23 H 0.140137 24 H 0.152996 25 H 0.140137 26 O -0.455692 27 C 0.616484 28 C -0.565251 29 H 0.193031 30 H 0.182501 31 H 0.177851 32 O -0.449376 33 H 0.137781 34 H 0.139826 35 H 0.147939 36 H 0.150367 37 H 0.136346 38 H 0.162378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008060 2 C 0.034586 3 C 0.258748 4 C 0.015177 5 C 0.015177 6 C 0.258748 7 C 0.034586 8 C -0.008060 14 O -0.455692 15 C 0.616484 16 C -0.011867 20 O -0.449376 26 O -0.455692 27 C 0.616484 28 C -0.011867 32 O -0.449376 Electronic spatial extent (au): = 5529.8152 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= -96.8706 YY= -121.0561 ZZ= -99.3073 XY= 11.1298 XZ= 7.2978 YZ= -23.7961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8741 YY= -15.3115 ZZ= 6.4374 XY= 11.1298 XZ= 7.2978 YZ= -23.7961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1493.3581 YYYY= -986.5138 ZZZZ= -4793.8667 XXXY= 199.6645 XXXZ= -38.0998 YYYX= 257.4172 YYYZ= -738.2844 ZZZX= -23.4660 ZZZY= -751.3761 XXYY= -448.8516 XXZZ= -1051.1663 YYZZ= -1154.9706 XXYZ= -243.3341 YYXZ= 91.4385 ZZXY= 175.9196 N-N= 1.167695023618D+03 E-N=-4.131121690319D+03 KE= 7.636880710380D+02 Symmetry AG KE= 3.834159766425D+02 Symmetry AU KE= 3.802720943955D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002240962 -0.002266265 -0.010697366 2 6 -0.007058841 -0.001319303 -0.002483729 3 6 -0.018451460 0.021545413 0.010543564 4 6 -0.007820366 -0.002095475 0.001552377 5 6 0.007820366 0.002095475 -0.001552377 6 6 0.018451460 -0.021545413 -0.010543564 7 6 0.007058841 0.001319303 0.002483729 8 6 0.002240962 0.002266265 0.010697366 9 1 -0.011391814 -0.000087588 -0.003910323 10 1 0.004996221 -0.009457829 -0.004694294 11 1 0.005611201 0.007984870 -0.003267931 12 1 -0.007860586 0.009561583 0.000756046 13 1 -0.006841743 -0.009115990 0.002365112 14 8 -0.017413258 0.011906008 0.009026138 15 6 -0.004677924 0.023447752 0.007534025 16 6 -0.017190246 -0.016542347 0.010011354 17 1 0.012303821 0.002603703 -0.008312866 18 1 0.007432358 0.002364235 0.010436821 19 1 -0.005781520 0.002288917 -0.011680817 20 8 0.017381696 -0.019982676 -0.011884091 21 1 0.002257311 0.011330064 -0.002161034 22 1 -0.006322056 0.008829884 0.004686563 23 1 -0.003204859 -0.007607441 0.006293187 24 1 0.006322056 -0.008829884 -0.004686563 25 1 0.003204859 0.007607441 -0.006293187 26 8 0.017413258 -0.011906008 -0.009026138 27 6 0.004677924 -0.023447752 -0.007534025 28 6 0.017190246 0.016542347 -0.010011354 29 1 -0.012303821 -0.002603703 0.008312866 30 1 0.005781520 -0.002288917 0.011680817 31 1 -0.007432358 -0.002364235 -0.010436821 32 8 -0.017381696 0.019982676 0.011884091 33 1 -0.002257311 -0.011330064 0.002161034 34 1 0.007860586 -0.009561583 -0.000756046 35 1 0.006841743 0.009115990 -0.002365112 36 1 0.011391814 0.000087588 0.003910323 37 1 -0.005611201 -0.007984870 0.003267931 38 1 -0.004996221 0.009457829 0.004694294 ------------------------------------------------------------------- Cartesian Forces: Max 0.023447752 RMS 0.009794102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027388074 RMS 0.005932934 Search for a local minimum. Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00301 Eigenvalues --- 0.00301 0.00468 0.00773 0.00773 0.01077 Eigenvalues --- 0.01077 0.01417 0.01417 0.02005 0.02005 Eigenvalues --- 0.03470 0.03470 0.03529 0.03529 0.04597 Eigenvalues --- 0.04597 0.04775 0.04775 0.04835 0.04835 Eigenvalues --- 0.04949 0.04949 0.05394 0.05394 0.05479 Eigenvalues --- 0.05479 0.06875 0.06875 0.06995 0.06995 Eigenvalues --- 0.07493 0.07493 0.08268 0.08268 0.08325 Eigenvalues --- 0.08325 0.12167 0.12167 0.12199 0.12199 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 0.16236 0.16236 0.19682 Eigenvalues --- 0.19682 0.21925 0.21925 0.21929 0.21929 Eigenvalues --- 0.24995 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28189 0.28189 0.28253 0.28253 Eigenvalues --- 0.28956 0.28956 0.30128 0.31931 0.31931 Eigenvalues --- 0.31967 0.31967 0.32011 0.32011 0.32047 Eigenvalues --- 0.32047 0.32113 0.32113 0.32161 0.32161 Eigenvalues --- 0.32187 0.32187 0.32190 0.32190 0.32201 Eigenvalues --- 0.32201 0.32219 0.32219 0.32319 0.32319 Eigenvalues --- 0.32432 0.32432 0.42343 0.42343 0.49774 Eigenvalues --- 0.49774 0.93910 0.93910 RFO step: Lambda=-1.99222305D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04528455 RMS(Int)= 0.00107813 Iteration 2 RMS(Cart)= 0.00146232 RMS(Int)= 0.00020203 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00020202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020202 ClnCor: largest displacement from symmetrization is 2.35D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90095 -0.00117 0.00000 -0.00379 -0.00379 2.89717 R2 2.10637 -0.01203 0.00000 -0.03528 -0.03528 2.07109 R3 2.10549 -0.01026 0.00000 -0.03003 -0.03003 2.07546 R4 2.10503 -0.01167 0.00000 -0.03416 -0.03416 2.07088 R5 2.91589 -0.00401 0.00000 -0.01326 -0.01326 2.90263 R6 2.10971 -0.01187 0.00000 -0.03498 -0.03498 2.07473 R7 2.10904 -0.01150 0.00000 -0.03386 -0.03386 2.07518 R8 2.91727 -0.00347 0.00000 -0.01149 -0.01149 2.90578 R9 2.68488 0.01008 0.00000 0.02273 0.02273 2.70762 R10 2.10263 -0.01097 0.00000 -0.03197 -0.03197 2.07067 R11 2.87710 0.00713 0.00000 0.02220 0.02220 2.89929 R12 2.10757 -0.01169 0.00000 -0.03433 -0.03433 2.07324 R13 2.10824 -0.00995 0.00000 -0.02927 -0.02927 2.07897 R14 2.91727 -0.00347 0.00000 -0.01149 -0.01149 2.90578 R15 2.10757 -0.01169 0.00000 -0.03433 -0.03433 2.07324 R16 2.10824 -0.00995 0.00000 -0.02927 -0.02927 2.07897 R17 2.91589 -0.00401 0.00000 -0.01326 -0.01326 2.90263 R18 2.68488 0.01008 0.00000 0.02273 0.02273 2.70762 R19 2.10263 -0.01097 0.00000 -0.03197 -0.03197 2.07067 R20 2.90095 -0.00117 0.00000 -0.00379 -0.00379 2.89717 R21 2.10971 -0.01187 0.00000 -0.03498 -0.03498 2.07473 R22 2.10904 -0.01150 0.00000 -0.03386 -0.03386 2.07518 R23 2.10637 -0.01203 0.00000 -0.03528 -0.03528 2.07109 R24 2.10503 -0.01167 0.00000 -0.03416 -0.03416 2.07088 R25 2.10549 -0.01026 0.00000 -0.03003 -0.03003 2.07546 R26 2.60094 -0.01037 0.00000 -0.02004 -0.02004 2.58090 R27 2.83361 0.00941 0.00000 0.02734 0.02734 2.86096 R28 2.31181 -0.02739 0.00000 -0.02856 -0.02856 2.28325 R29 2.10497 -0.01406 0.00000 -0.04113 -0.04113 2.06384 R30 2.10478 -0.01148 0.00000 -0.03356 -0.03356 2.07122 R31 2.10445 -0.01187 0.00000 -0.03469 -0.03469 2.06975 R32 2.60094 -0.01037 0.00000 -0.02004 -0.02004 2.58090 R33 2.83361 0.00941 0.00000 0.02734 0.02734 2.86096 R34 2.31181 -0.02739 0.00000 -0.02856 -0.02856 2.28325 R35 2.10497 -0.01406 0.00000 -0.04113 -0.04113 2.06384 R36 2.10445 -0.01187 0.00000 -0.03469 -0.03469 2.06975 R37 2.10478 -0.01148 0.00000 -0.03356 -0.03356 2.07122 A1 1.93591 0.00054 0.00000 0.00263 0.00263 1.93854 A2 1.93955 0.00064 0.00000 0.00342 0.00342 1.94298 A3 1.94877 -0.00072 0.00000 -0.00349 -0.00349 1.94528 A4 1.87907 -0.00078 0.00000 -0.00529 -0.00529 1.87378 A5 1.87373 0.00014 0.00000 0.00105 0.00105 1.87478 A6 1.88380 0.00015 0.00000 0.00149 0.00150 1.88529 A7 1.96588 0.00494 0.00000 0.02225 0.02231 1.98819 A8 1.89236 0.00108 0.00000 0.01852 0.01870 1.91106 A9 1.91133 -0.00078 0.00000 0.00287 0.00301 1.91434 A10 1.91144 -0.00378 0.00000 -0.02508 -0.02542 1.88602 A11 1.91221 -0.00245 0.00000 -0.01787 -0.01806 1.89415 A12 1.86797 0.00081 0.00000 -0.00153 -0.00197 1.86599 A13 1.93150 0.00428 0.00000 0.02620 0.02599 1.95749 A14 1.90000 -0.00180 0.00000 -0.01098 -0.01090 1.88910 A15 1.88167 0.00013 0.00000 0.01113 0.01062 1.89229 A16 1.89874 -0.00140 0.00000 -0.00870 -0.00859 1.89014 A17 1.88309 -0.00001 0.00000 0.01073 0.01024 1.89333 A18 1.96913 -0.00100 0.00000 -0.02699 -0.02694 1.94219 A19 1.96775 0.00580 0.00000 0.02508 0.02513 1.99288 A20 1.90087 -0.00272 0.00000 -0.01787 -0.01803 1.88284 A21 1.90730 -0.00364 0.00000 -0.02282 -0.02308 1.88422 A22 1.91309 -0.00105 0.00000 0.00099 0.00114 1.91423 A23 1.90387 0.00016 0.00000 0.01118 0.01135 1.91522 A24 1.86833 0.00122 0.00000 0.00224 0.00190 1.87023 A25 1.96775 0.00580 0.00000 0.02508 0.02513 1.99288 A26 1.91309 -0.00105 0.00000 0.00099 0.00114 1.91423 A27 1.90387 0.00016 0.00000 0.01118 0.01135 1.91522 A28 1.90087 -0.00272 0.00000 -0.01787 -0.01803 1.88284 A29 1.90730 -0.00364 0.00000 -0.02282 -0.02308 1.88422 A30 1.86833 0.00122 0.00000 0.00224 0.00190 1.87023 A31 1.93150 0.00428 0.00000 0.02620 0.02599 1.95749 A32 1.89874 -0.00140 0.00000 -0.00870 -0.00859 1.89014 A33 1.88309 -0.00001 0.00000 0.01073 0.01024 1.89333 A34 1.90000 -0.00180 0.00000 -0.01098 -0.01090 1.88910 A35 1.88167 0.00013 0.00000 0.01113 0.01062 1.89229 A36 1.96913 -0.00100 0.00000 -0.02699 -0.02694 1.94219 A37 1.96588 0.00494 0.00000 0.02225 0.02231 1.98819 A38 1.91144 -0.00378 0.00000 -0.02508 -0.02542 1.88602 A39 1.91221 -0.00245 0.00000 -0.01787 -0.01806 1.89415 A40 1.89236 0.00108 0.00000 0.01852 0.01870 1.91106 A41 1.91133 -0.00078 0.00000 0.00287 0.00301 1.91434 A42 1.86797 0.00081 0.00000 -0.00153 -0.00197 1.86599 A43 1.93591 0.00054 0.00000 0.00263 0.00263 1.93854 A44 1.94877 -0.00072 0.00000 -0.00349 -0.00349 1.94528 A45 1.93955 0.00064 0.00000 0.00342 0.00342 1.94298 A46 1.87373 0.00014 0.00000 0.00105 0.00105 1.87478 A47 1.87907 -0.00078 0.00000 -0.00529 -0.00529 1.87378 A48 1.88380 0.00015 0.00000 0.00149 0.00150 1.88529 A49 2.16218 0.00908 0.00000 0.03362 0.03362 2.19581 A50 2.05999 0.00812 0.00000 0.03040 0.03011 2.09009 A51 2.09970 -0.01502 0.00000 -0.05533 -0.05562 2.04409 A52 2.12315 0.00694 0.00000 0.02604 0.02574 2.14889 A53 1.91601 -0.00742 0.00000 -0.03477 -0.03463 1.88138 A54 1.93859 0.00391 0.00000 0.01887 0.01898 1.95757 A55 1.95277 0.00131 0.00000 0.00354 0.00360 1.95637 A56 1.85549 0.00351 0.00000 0.02686 0.02705 1.88254 A57 1.85505 0.00436 0.00000 0.02959 0.02966 1.88471 A58 1.94139 -0.00572 0.00000 -0.04300 -0.04296 1.89843 A59 2.16218 0.00908 0.00000 0.03362 0.03362 2.19581 A60 2.05999 0.00812 0.00000 0.03040 0.03011 2.09009 A61 2.09970 -0.01502 0.00000 -0.05533 -0.05562 2.04409 A62 2.12315 0.00694 0.00000 0.02604 0.02574 2.14889 A63 1.91601 -0.00742 0.00000 -0.03477 -0.03463 1.88138 A64 1.95277 0.00131 0.00000 0.00354 0.00360 1.95637 A65 1.93859 0.00391 0.00000 0.01887 0.01898 1.95757 A66 1.85505 0.00436 0.00000 0.02959 0.02966 1.88471 A67 1.85549 0.00351 0.00000 0.02686 0.02705 1.88254 A68 1.94139 -0.00572 0.00000 -0.04300 -0.04296 1.89843 D1 -3.11648 0.00018 0.00000 -0.00277 -0.00284 -3.11932 D2 -0.99830 -0.00066 0.00000 -0.00725 -0.00715 -1.00545 D3 1.03420 0.00049 0.00000 0.00290 0.00287 1.03707 D4 -1.02676 -0.00002 0.00000 -0.00542 -0.00549 -1.03224 D5 1.09142 -0.00085 0.00000 -0.00990 -0.00980 1.08162 D6 3.12392 0.00030 0.00000 0.00024 0.00022 3.12414 D7 1.07761 0.00012 0.00000 -0.00355 -0.00361 1.07400 D8 -3.08739 -0.00071 0.00000 -0.00802 -0.00793 -3.09532 D9 -1.05489 0.00044 0.00000 0.00212 0.00209 -1.05280 D10 3.06621 0.00145 0.00000 0.02056 0.02062 3.08683 D11 -1.13105 0.00120 0.00000 0.01887 0.01882 -1.11223 D12 1.01054 -0.00102 0.00000 -0.01374 -0.01389 0.99665 D13 0.95893 -0.00055 0.00000 -0.00018 0.00015 0.95908 D14 3.04486 -0.00081 0.00000 -0.00187 -0.00165 3.04321 D15 -1.09674 -0.00303 0.00000 -0.03448 -0.03435 -1.13110 D16 -1.08497 0.00208 0.00000 0.02661 0.02653 -1.05844 D17 1.00096 0.00182 0.00000 0.02491 0.02473 1.02569 D18 -3.14064 -0.00040 0.00000 -0.00769 -0.00797 3.13457 D19 -3.05681 -0.00087 0.00000 -0.01641 -0.01653 -3.07334 D20 -0.92937 -0.00027 0.00000 -0.01112 -0.01137 -0.94074 D21 1.10612 -0.00238 0.00000 -0.03126 -0.03116 1.07497 D22 1.13968 -0.00038 0.00000 -0.01332 -0.01336 1.12632 D23 -3.01606 0.00022 0.00000 -0.00803 -0.00819 -3.02426 D24 -0.98057 -0.00188 0.00000 -0.02817 -0.02799 -1.00856 D25 -1.00201 0.00169 0.00000 0.01818 0.01824 -0.98377 D26 1.12543 0.00229 0.00000 0.02346 0.02340 1.14883 D27 -3.12226 0.00018 0.00000 0.00333 0.00361 -3.11865 D28 2.10615 -0.00192 0.00000 -0.01801 -0.01792 2.08823 D29 -2.07083 0.00136 0.00000 0.00202 0.00196 -2.06888 D30 0.01812 -0.00023 0.00000 -0.00746 -0.00748 0.01064 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02106 -0.00030 0.00000 -0.00520 -0.00521 -1.02627 D33 1.01940 0.00066 0.00000 0.00449 0.00436 1.02376 D34 1.02106 0.00030 0.00000 0.00520 0.00521 1.02627 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.10113 0.00096 0.00000 0.00968 0.00957 -1.09156 D37 -1.01940 -0.00066 0.00000 -0.00449 -0.00436 -1.02376 D38 1.10113 -0.00096 0.00000 -0.00968 -0.00957 1.09156 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 3.05681 0.00087 0.00000 0.01641 0.01653 3.07334 D41 -1.13968 0.00038 0.00000 0.01332 0.01336 -1.12632 D42 1.00201 -0.00169 0.00000 -0.01818 -0.01824 0.98377 D43 0.92937 0.00027 0.00000 0.01112 0.01137 0.94074 D44 3.01606 -0.00022 0.00000 0.00803 0.00819 3.02426 D45 -1.12543 -0.00229 0.00000 -0.02346 -0.02340 -1.14883 D46 -1.10612 0.00238 0.00000 0.03126 0.03116 -1.07497 D47 0.98057 0.00188 0.00000 0.02817 0.02799 1.00856 D48 3.12226 -0.00018 0.00000 -0.00333 -0.00361 3.11865 D49 -3.06621 -0.00145 0.00000 -0.02056 -0.02062 -3.08683 D50 -0.95893 0.00055 0.00000 0.00018 -0.00015 -0.95908 D51 1.08497 -0.00208 0.00000 -0.02661 -0.02653 1.05844 D52 1.13105 -0.00120 0.00000 -0.01887 -0.01882 1.11223 D53 -3.04486 0.00081 0.00000 0.00187 0.00165 -3.04321 D54 -1.00096 -0.00182 0.00000 -0.02491 -0.02473 -1.02569 D55 -1.01054 0.00102 0.00000 0.01374 0.01389 -0.99665 D56 1.09674 0.00303 0.00000 0.03448 0.03435 1.13110 D57 3.14064 0.00040 0.00000 0.00769 0.00797 -3.13457 D58 2.07083 -0.00136 0.00000 -0.00202 -0.00196 2.06888 D59 -2.10615 0.00192 0.00000 0.01801 0.01792 -2.08823 D60 -0.01812 0.00023 0.00000 0.00746 0.00748 -0.01064 D61 3.11648 -0.00018 0.00000 0.00277 0.00284 3.11932 D62 -1.07761 -0.00012 0.00000 0.00355 0.00361 -1.07400 D63 1.02676 0.00002 0.00000 0.00542 0.00549 1.03224 D64 0.99830 0.00066 0.00000 0.00725 0.00715 1.00545 D65 3.08739 0.00071 0.00000 0.00802 0.00793 3.09532 D66 -1.09142 0.00085 0.00000 0.00990 0.00980 -1.08162 D67 -1.03420 -0.00049 0.00000 -0.00290 -0.00287 -1.03707 D68 1.05489 -0.00044 0.00000 -0.00212 -0.00209 1.05280 D69 -3.12392 -0.00030 0.00000 -0.00024 -0.00022 -3.12414 D70 0.03246 -0.00040 0.00000 -0.01222 -0.01142 0.02104 D71 -3.13681 0.00123 0.00000 0.03303 0.03223 -3.10458 D72 3.12071 0.00044 0.00000 0.02021 0.02051 3.14121 D73 -1.11545 0.00253 0.00000 0.04310 0.04329 -1.07216 D74 1.06556 -0.00103 0.00000 0.00362 0.00388 1.06944 D75 0.00719 -0.00085 0.00000 -0.02433 -0.02453 -0.01734 D76 2.05422 0.00124 0.00000 -0.00144 -0.00175 2.05246 D77 -2.04795 -0.00232 0.00000 -0.04092 -0.04116 -2.08911 D78 -0.03246 0.00040 0.00000 0.01222 0.01142 -0.02104 D79 3.13681 -0.00123 0.00000 -0.03303 -0.03223 3.10458 D80 -3.12071 -0.00044 0.00000 -0.02021 -0.02051 -3.14121 D81 -1.06556 0.00103 0.00000 -0.00362 -0.00388 -1.06944 D82 1.11545 -0.00253 0.00000 -0.04310 -0.04329 1.07216 D83 -0.00719 0.00085 0.00000 0.02433 0.02453 0.01734 D84 2.04795 0.00232 0.00000 0.04092 0.04116 2.08911 D85 -2.05422 -0.00124 0.00000 0.00144 0.00175 -2.05246 Item Value Threshold Converged? Maximum Force 0.027388 0.000450 NO RMS Force 0.005933 0.000300 NO Maximum Displacement 0.176153 0.001800 NO RMS Displacement 0.045026 0.001200 NO Predicted change in Energy=-1.086109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021212 -0.003354 -0.020783 2 6 0 -0.005808 -0.000384 1.512252 3 6 0 1.404262 0.027339 2.120725 4 6 0 1.371896 0.107380 3.655972 5 6 0 2.754950 0.233031 4.308094 6 6 0 2.722584 0.313071 5.843341 7 6 0 4.132654 0.340795 6.451814 8 6 0 4.148058 0.343764 7.984849 9 1 0 5.174659 0.341059 8.368571 10 1 0 3.649148 1.231821 8.389020 11 1 0 3.644055 -0.543492 8.391043 12 1 0 4.680425 -0.535708 6.081583 13 1 0 4.657937 1.228448 6.074914 14 8 0 2.049261 1.521455 6.216685 15 6 0 0.895191 1.601634 6.942620 16 6 0 0.235408 0.335820 7.447054 17 1 0 -0.662929 0.624089 7.997198 18 1 0 -0.069637 -0.325928 6.628310 19 1 0 0.884742 -0.223518 8.129046 20 8 0 0.441016 2.704635 7.134907 21 1 0 2.197580 -0.569257 6.226138 22 1 0 3.374726 -0.628055 4.028698 23 1 0 3.262469 1.133793 3.932106 24 1 0 0.752120 0.968466 3.935368 25 1 0 0.864377 -0.793383 4.031960 26 8 0 2.077585 -1.181045 1.747382 27 6 0 3.231655 -1.261224 1.021446 28 6 0 3.891438 0.004590 0.517012 29 1 0 4.789775 -0.283678 -0.033132 30 1 0 3.242104 0.563928 -0.164980 31 1 0 4.196483 0.666338 1.335757 32 8 0 3.685830 -2.364225 0.829159 33 1 0 1.929266 0.909668 1.737928 34 1 0 -0.553579 0.876119 1.882483 35 1 0 -0.531091 -0.888037 1.889152 36 1 0 -1.047813 -0.000649 -0.404505 37 1 0 0.482791 0.883903 -0.426976 38 1 0 0.477698 -0.891410 -0.424954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533115 0.000000 3 C 2.572737 1.536003 0.000000 4 C 3.933387 2.550532 1.537672 0.000000 5 C 5.148022 3.936115 2.579002 1.534239 0.000000 6 C 6.482013 5.128421 3.959480 2.579002 1.537672 7 C 7.698542 6.453103 5.128421 3.936115 2.550532 8 C 9.032909 7.698542 6.482013 5.148022 3.933387 9 H 9.874055 8.600170 7.304101 6.060050 4.728016 10 H 9.258617 7.884604 6.766226 5.371405 4.295478 11 H 9.191558 7.806038 6.682769 5.292186 4.250172 12 H 7.721895 6.567050 5.170944 4.152531 2.728311 13 H 7.782628 6.639159 5.259722 4.231565 2.780983 14 O 6.746695 5.354529 4.407413 3.002613 2.408475 15 C 7.204496 5.732988 5.097865 3.641717 3.503213 16 C 7.479938 5.949209 5.461791 3.964353 4.026378 17 H 8.068054 6.547999 6.257980 4.822214 5.044235 18 H 6.657088 5.126802 4.755575 3.331751 3.697854 19 H 8.202983 6.680181 6.035954 4.511674 4.278526 20 O 7.664904 6.255480 5.765221 4.440188 4.410667 21 H 6.653368 5.234430 4.223706 2.783046 2.152491 22 H 5.321743 4.260808 2.820041 2.165898 1.097112 23 H 5.263173 4.221811 2.821041 2.168880 1.100144 24 H 4.146517 2.717465 2.145678 1.097112 2.165898 25 H 4.222930 2.781186 2.148926 1.100144 2.168880 26 O 2.986354 2.406194 1.432809 2.408475 3.002613 27 C 3.640004 3.508814 2.491621 3.503213 3.641717 28 C 3.949445 4.022319 2.959469 4.026378 3.964353 29 H 4.819163 5.046393 4.024615 5.044235 4.822214 30 H 3.315393 3.698714 2.981616 4.278526 4.511674 31 H 4.480808 4.258512 2.970016 3.697854 3.331751 32 O 4.476413 4.436502 3.548700 4.410667 4.440188 33 H 2.780474 2.150264 1.095749 2.152491 2.783046 34 H 2.163170 1.097899 2.147168 2.728311 4.152531 35 H 2.165754 1.098137 2.153400 2.780983 4.231565 36 H 1.095974 2.181681 3.519978 4.728016 6.060050 37 H 1.098288 2.186618 2.841407 4.250172 5.292186 38 H 1.095861 2.186429 2.860613 4.295478 5.371405 6 7 8 9 10 6 C 0.000000 7 C 1.536003 0.000000 8 C 2.572737 1.533115 0.000000 9 H 3.519978 2.181681 1.095974 0.000000 10 H 2.860613 2.186429 1.095861 1.766651 0.000000 11 H 2.841407 2.186618 1.098288 1.767961 1.775321 12 H 2.147168 1.097899 2.163170 2.498660 3.084146 13 H 2.153400 1.098137 2.165754 2.513030 2.524431 14 O 1.432809 2.406194 2.986354 3.973923 2.713406 15 C 2.491621 3.508814 3.640004 4.683613 3.132590 16 C 2.959469 4.022319 3.949445 5.024482 3.652908 17 H 4.024615 5.046393 4.819163 5.856232 4.372285 18 H 2.970016 4.258512 4.480808 5.565611 4.399551 19 H 2.981616 3.698714 3.315393 4.333533 3.134890 20 O 3.548700 4.436502 4.476413 5.432844 3.746211 21 H 1.095749 2.150264 2.780474 3.779113 3.166858 22 H 2.145678 2.717465 4.146517 4.797232 4.748353 23 H 2.148926 2.781186 4.222930 4.895623 4.474731 24 H 2.820041 4.260808 5.321743 6.293312 5.319506 25 H 2.821041 4.221811 5.263173 6.218656 5.553411 26 O 4.407413 5.354529 6.746695 7.466513 7.238998 27 C 5.097865 5.732988 7.204496 7.766777 7.789141 28 C 5.461791 5.949209 7.479938 7.962841 7.970778 29 H 6.257980 6.547999 8.068054 8.433685 8.633100 30 H 6.035954 6.680181 8.202983 8.752481 8.589684 31 H 4.755575 5.126802 6.657088 7.107961 7.097033 32 O 5.765221 6.255480 7.664904 8.147264 8.371642 33 H 4.223706 5.234430 6.653368 7.404142 6.877413 34 H 5.170944 6.567050 7.721895 8.669968 7.753997 35 H 5.259722 6.639159 7.782628 8.720616 8.013519 36 H 7.304101 8.600170 9.874055 10.761170 10.045223 37 H 6.682769 7.806038 9.191558 9.983484 9.373829 38 H 6.766226 7.884604 9.258617 10.045223 9.604809 11 12 13 14 15 11 H 0.000000 12 H 2.531349 0.000000 13 H 3.087423 1.764312 0.000000 14 O 3.396352 3.342634 2.628906 0.000000 15 C 3.775679 4.431435 3.879490 1.365756 0.000000 16 C 3.644609 4.730988 4.715752 2.491907 1.513953 17 H 4.479785 5.793630 5.689643 3.366225 2.120252 18 H 4.116561 4.786023 5.007224 2.841125 2.178344 19 H 2.790132 4.323977 4.534828 2.838690 2.176900 20 O 4.731561 5.438925 4.591856 2.197612 1.208246 21 H 2.603798 2.487276 3.050897 2.095988 2.631033 22 H 4.371468 2.434690 3.046348 3.341337 4.428380 23 H 4.779227 3.068890 2.558890 2.615618 3.858248 24 H 5.522893 4.722326 4.461015 2.681935 3.076514 25 H 5.175969 4.339306 4.759471 3.396387 3.769482 26 O 6.855547 5.096719 5.584927 5.222928 6.010978 27 C 7.415940 5.313219 5.811220 6.010978 6.979636 28 C 7.896958 5.646138 5.742440 6.179058 7.267495 29 H 8.505697 6.120883 6.293817 7.058975 8.208733 30 H 8.636750 6.503654 6.432919 6.562421 7.556640 31 H 7.179549 4.919551 4.794635 5.400486 6.573449 32 O 7.778104 5.649837 6.431970 6.841220 7.803211 33 H 7.022543 5.340911 5.133879 4.521940 5.351350 34 H 7.873803 6.857150 6.697800 5.096719 5.313219 35 H 7.734671 6.697800 6.994722 5.584927 5.811220 36 H 9.983484 8.669968 8.720616 7.466513 7.766777 37 H 9.475680 7.873803 7.734671 6.855547 7.415940 38 H 9.373829 7.753997 8.013519 7.238998 7.789141 16 17 18 19 20 16 C 0.000000 17 H 1.092139 0.000000 18 H 1.096041 1.768723 0.000000 19 H 1.095265 1.769493 1.781442 0.000000 20 O 2.398123 2.508169 3.114758 3.123985 0.000000 21 H 2.481918 3.569767 2.315432 2.337549 3.824886 22 H 4.740203 5.798233 4.325840 4.814199 5.418672 23 H 4.706880 5.673934 4.528050 5.011006 4.548195 24 H 3.605436 4.315023 3.098819 4.361806 3.653508 25 H 3.651515 4.479397 2.798558 4.136577 4.695066 26 O 6.179058 7.058975 5.400486 6.562421 6.841220 27 C 7.267495 8.208733 6.573449 7.556640 7.803211 28 C 7.842304 8.779476 7.290220 8.187509 7.936762 29 H 8.779476 9.748959 8.245634 9.048427 8.900702 30 H 8.187509 9.048427 7.609747 8.658411 8.106606 31 H 7.290220 8.245634 6.869898 7.609747 7.203356 32 O 7.936762 8.900702 7.203356 8.106606 8.716915 33 H 5.982689 6.780818 5.425693 6.574308 5.879131 34 H 5.646138 6.120883 4.919551 6.503654 5.649837 35 H 5.742440 6.293817 4.794635 6.432919 6.431970 36 H 7.962841 8.433685 7.107961 8.752481 8.147264 37 H 7.896958 8.505697 7.179549 8.636750 7.778104 38 H 7.970778 8.633100 7.097033 8.589684 8.371642 21 22 23 24 25 21 H 0.000000 22 H 2.493566 0.000000 23 H 3.049091 1.768062 0.000000 24 H 3.114735 3.071750 2.515789 0.000000 25 H 2.577223 2.515789 3.078121 1.768062 0.000000 26 O 4.521940 2.681935 3.396387 3.341337 2.615618 27 C 5.351350 3.076514 3.769482 4.428380 3.858248 28 C 5.982689 3.605436 3.651515 4.740203 4.706880 29 H 6.780818 4.315023 4.479397 5.798233 5.673934 30 H 6.574308 4.361806 4.136577 4.814199 5.011006 31 H 5.425693 3.098819 2.798558 4.325840 4.528050 32 O 5.879131 3.653508 4.695066 5.418672 4.548195 33 H 4.733206 3.114735 2.577223 2.493566 3.049091 34 H 5.340911 4.722326 4.339306 2.434690 3.068890 35 H 5.133879 4.461015 4.759471 3.046348 2.558890 36 H 7.404142 6.293312 6.218656 4.797232 4.895623 37 H 7.022543 5.522893 5.175969 4.371468 4.779227 38 H 6.877413 5.319506 5.553411 4.748353 4.474731 26 27 28 29 30 26 O 0.000000 27 C 1.365756 0.000000 28 C 2.491907 1.513953 0.000000 29 H 3.366225 2.120252 1.092139 0.000000 30 H 2.838690 2.176900 1.095265 1.769493 0.000000 31 H 2.841125 2.178344 1.096041 1.768723 1.781442 32 O 2.197612 1.208246 2.398123 2.508169 3.123985 33 H 2.095988 2.631033 2.481918 3.569767 2.337549 34 H 3.342634 4.431435 4.730988 5.793630 4.323977 35 H 2.628906 3.879490 4.715752 5.689643 4.534828 36 H 3.973923 4.683613 5.024482 5.856232 4.333533 37 H 3.396352 3.775679 3.644609 4.479785 2.790132 38 H 2.713406 3.132590 3.652908 4.372285 3.134890 31 32 33 34 35 31 H 0.000000 32 O 3.114758 0.000000 33 H 2.315432 3.824886 0.000000 34 H 4.786023 5.438925 2.487276 0.000000 35 H 5.007224 4.591856 3.050897 1.764312 0.000000 36 H 5.565611 5.432844 3.779113 2.498660 2.513030 37 H 4.116561 4.731561 2.603798 2.531349 3.087423 38 H 4.399551 3.746211 3.166858 3.084146 2.524431 36 37 38 36 H 0.000000 37 H 1.767961 0.000000 38 H 1.766651 1.775321 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084635 -0.173559 -4.002816 2 6 0 -2.069231 -0.170589 -2.469781 3 6 0 -0.659161 -0.142866 -1.861308 4 6 0 -0.691527 -0.062826 -0.326061 5 6 0 0.691527 0.062826 0.326061 6 6 0 0.659161 0.142866 1.861308 7 6 0 2.069231 0.170589 2.469781 8 6 0 2.084635 0.173559 4.002816 9 1 0 3.111236 0.170854 4.386538 10 1 0 1.585725 1.061616 4.406987 11 1 0 1.580632 -0.713697 4.409009 12 1 0 2.617002 -0.705913 2.099550 13 1 0 2.594514 1.058242 2.092881 14 8 0 -0.014162 1.351250 2.234651 15 6 0 -1.168232 1.431429 2.960587 16 6 0 -1.828015 0.165615 3.465021 17 1 0 -2.726352 0.453883 4.015165 18 1 0 -2.133060 -0.496133 2.646277 19 1 0 -1.178681 -0.393723 4.147013 20 8 0 -1.622407 2.534430 3.152874 21 1 0 0.134157 -0.739463 2.244105 22 1 0 1.311303 -0.798260 0.046665 23 1 0 1.199046 0.963588 -0.049927 24 1 0 -1.311303 0.798260 -0.046665 25 1 0 -1.199046 -0.963588 0.049927 26 8 0 0.014162 -1.351250 -2.234651 27 6 0 1.168232 -1.431429 -2.960587 28 6 0 1.828015 -0.165615 -3.465021 29 1 0 2.726352 -0.453883 -4.015165 30 1 0 1.178681 0.393723 -4.147013 31 1 0 2.133060 0.496133 -2.646277 32 8 0 1.622407 -2.534430 -3.152874 33 1 0 -0.134157 0.739463 -2.244105 34 1 0 -2.617002 0.705913 -2.099550 35 1 0 -2.594514 -1.058242 -2.092881 36 1 0 -3.111236 -0.170854 -4.386538 37 1 0 -1.580632 0.713697 -4.409009 38 1 0 -1.585725 -1.061616 -4.406987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7330588 0.2412381 0.1987670 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1166.6437755213 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.74D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001002 -0.000224 0.001287 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.448415426 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638253 -0.000221197 -0.000671600 2 6 -0.000202449 -0.000769100 -0.001235443 3 6 -0.006000236 0.007619752 0.003715540 4 6 -0.000470061 -0.001637307 0.000232147 5 6 0.000470061 0.001637307 -0.000232147 6 6 0.006000236 -0.007619752 -0.003715540 7 6 0.000202449 0.000769100 0.001235443 8 6 -0.000638253 0.000221197 0.000671600 9 1 -0.000298756 -0.000102430 -0.000790117 10 1 0.000022282 -0.000344439 -0.000751128 11 1 0.000314809 0.000246044 -0.000219145 12 1 -0.000397801 0.000179894 -0.000465500 13 1 -0.000414325 -0.000369101 -0.000270395 14 8 -0.004974328 0.002149644 0.002908096 15 6 0.002135348 0.005998495 -0.004736660 16 6 -0.003084582 -0.001830775 0.002718245 17 1 0.001046809 0.001512830 -0.000676159 18 1 0.002443649 -0.000293489 0.000044673 19 1 0.001139289 -0.000891538 -0.001911042 20 8 -0.001438882 -0.001809016 0.002221972 21 1 -0.002547530 0.000931380 0.001606784 22 1 -0.000548831 -0.000054957 0.000049549 23 1 -0.000262966 -0.000476534 0.000455153 24 1 0.000548831 0.000054957 -0.000049549 25 1 0.000262966 0.000476534 -0.000455153 26 8 0.004974328 -0.002149644 -0.002908096 27 6 -0.002135348 -0.005998495 0.004736660 28 6 0.003084582 0.001830775 -0.002718245 29 1 -0.001046809 -0.001512830 0.000676159 30 1 -0.001139289 0.000891538 0.001911042 31 1 -0.002443649 0.000293489 -0.000044673 32 8 0.001438882 0.001809016 -0.002221972 33 1 0.002547530 -0.000931380 -0.001606784 34 1 0.000397801 -0.000179894 0.000465500 35 1 0.000414325 0.000369101 0.000270395 36 1 0.000298756 0.000102430 0.000790117 37 1 -0.000314809 -0.000246044 0.000219145 38 1 -0.000022282 0.000344439 0.000751128 ------------------------------------------------------------------- Cartesian Forces: Max 0.007619752 RMS 0.002192587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006465883 RMS 0.001427743 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-1.09D-02 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0362D-01 Trust test= 9.29D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00301 Eigenvalues --- 0.00301 0.00468 0.00773 0.00773 0.01054 Eigenvalues --- 0.01086 0.01417 0.01417 0.02005 0.02007 Eigenvalues --- 0.03355 0.03355 0.03410 0.03411 0.04278 Eigenvalues --- 0.04348 0.04746 0.04748 0.04808 0.04809 Eigenvalues --- 0.04867 0.04912 0.05392 0.05392 0.05463 Eigenvalues --- 0.05464 0.06843 0.06999 0.07171 0.07171 Eigenvalues --- 0.07578 0.07579 0.08450 0.08480 0.08554 Eigenvalues --- 0.08577 0.12316 0.12319 0.12356 0.12362 Eigenvalues --- 0.15477 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16100 0.16497 0.16507 0.19586 Eigenvalues --- 0.19647 0.21923 0.21950 0.21966 0.22037 Eigenvalues --- 0.24744 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.26790 0.28084 0.28189 0.28253 0.28263 Eigenvalues --- 0.28925 0.28956 0.30146 0.31931 0.31938 Eigenvalues --- 0.31967 0.31982 0.32008 0.32011 0.32047 Eigenvalues --- 0.32070 0.32113 0.32120 0.32144 0.32161 Eigenvalues --- 0.32167 0.32187 0.32188 0.32190 0.32199 Eigenvalues --- 0.32201 0.32219 0.32236 0.32319 0.32412 Eigenvalues --- 0.32432 0.35416 0.42190 0.42343 0.49356 Eigenvalues --- 0.49774 0.93346 0.93910 RFO step: Lambda=-2.24829818D-03 EMin= 2.29996985D-03 Quartic linear search produced a step of 0.00386. Iteration 1 RMS(Cart)= 0.04585746 RMS(Int)= 0.00070136 Iteration 2 RMS(Cart)= 0.00097513 RMS(Int)= 0.00013501 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00013501 ClnCor: largest displacement from symmetrization is 2.86D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89717 -0.00109 -0.00001 -0.00413 -0.00415 2.89302 R2 2.07109 -0.00056 -0.00014 -0.00545 -0.00559 2.06550 R3 2.07546 -0.00042 -0.00012 -0.00446 -0.00458 2.07088 R4 2.07088 -0.00057 -0.00013 -0.00536 -0.00549 2.06539 R5 2.90263 -0.00135 -0.00005 -0.00614 -0.00619 2.89643 R6 2.07473 -0.00018 -0.00014 -0.00426 -0.00440 2.07033 R7 2.07518 -0.00041 -0.00013 -0.00484 -0.00497 2.07021 R8 2.90578 -0.00217 -0.00004 -0.00887 -0.00892 2.89686 R9 2.70762 0.00550 0.00009 0.01537 0.01545 2.72307 R10 2.07067 0.00103 -0.00012 -0.00018 -0.00031 2.07036 R11 2.89929 -0.00159 0.00009 -0.00291 -0.00283 2.89647 R12 2.07324 -0.00028 -0.00013 -0.00449 -0.00462 2.06862 R13 2.07897 -0.00067 -0.00011 -0.00516 -0.00528 2.07369 R14 2.90578 -0.00217 -0.00004 -0.00887 -0.00892 2.89686 R15 2.07324 -0.00028 -0.00013 -0.00449 -0.00462 2.06862 R16 2.07897 -0.00067 -0.00011 -0.00516 -0.00528 2.07369 R17 2.90263 -0.00135 -0.00005 -0.00614 -0.00619 2.89643 R18 2.70762 0.00550 0.00009 0.01537 0.01545 2.72307 R19 2.07067 0.00103 -0.00012 -0.00018 -0.00031 2.07036 R20 2.89717 -0.00109 -0.00001 -0.00413 -0.00415 2.89302 R21 2.07473 -0.00018 -0.00014 -0.00426 -0.00440 2.07033 R22 2.07518 -0.00041 -0.00013 -0.00484 -0.00497 2.07021 R23 2.07109 -0.00056 -0.00014 -0.00545 -0.00559 2.06550 R24 2.07088 -0.00057 -0.00013 -0.00536 -0.00549 2.06539 R25 2.07546 -0.00042 -0.00012 -0.00446 -0.00458 2.07088 R26 2.58090 -0.00297 -0.00008 -0.00807 -0.00815 2.57275 R27 2.86096 0.00065 0.00011 0.00489 0.00500 2.86595 R28 2.28325 -0.00076 -0.00011 -0.00384 -0.00395 2.27931 R29 2.06384 -0.00080 -0.00016 -0.00682 -0.00697 2.05687 R30 2.07122 -0.00053 -0.00013 -0.00519 -0.00532 2.06590 R31 2.06975 -0.00006 -0.00013 -0.00385 -0.00398 2.06577 R32 2.58090 -0.00297 -0.00008 -0.00807 -0.00815 2.57275 R33 2.86096 0.00065 0.00011 0.00489 0.00500 2.86595 R34 2.28325 -0.00076 -0.00011 -0.00384 -0.00395 2.27931 R35 2.06384 -0.00080 -0.00016 -0.00682 -0.00697 2.05687 R36 2.06975 -0.00006 -0.00013 -0.00385 -0.00398 2.06577 R37 2.07122 -0.00053 -0.00013 -0.00519 -0.00532 2.06590 A1 1.93854 -0.00078 0.00001 -0.00490 -0.00489 1.93365 A2 1.94298 0.00018 0.00001 0.00171 0.00172 1.94470 A3 1.94528 -0.00065 -0.00001 -0.00424 -0.00426 1.94102 A4 1.87378 0.00028 -0.00002 0.00090 0.00088 1.87466 A5 1.87478 0.00072 0.00000 0.00415 0.00414 1.87891 A6 1.88529 0.00033 0.00001 0.00284 0.00284 1.88814 A7 1.98819 -0.00030 0.00009 0.00087 0.00096 1.98915 A8 1.91106 0.00054 0.00007 0.00808 0.00815 1.91921 A9 1.91434 0.00030 0.00001 0.00248 0.00249 1.91683 A10 1.88602 -0.00025 -0.00010 -0.00511 -0.00523 1.88079 A11 1.89415 -0.00021 -0.00007 -0.00609 -0.00617 1.88798 A12 1.86599 -0.00009 -0.00001 -0.00050 -0.00055 1.86544 A13 1.95749 -0.00043 0.00010 0.00534 0.00532 1.96282 A14 1.88910 0.00063 -0.00004 -0.00043 -0.00043 1.88868 A15 1.89229 0.00061 0.00004 0.01400 0.01384 1.90613 A16 1.89014 -0.00036 -0.00003 -0.00652 -0.00653 1.88362 A17 1.89333 0.00093 0.00004 0.01474 0.01454 1.90787 A18 1.94219 -0.00143 -0.00010 -0.02794 -0.02796 1.91424 A19 1.99288 -0.00125 0.00010 -0.00410 -0.00400 1.98888 A20 1.88284 0.00050 -0.00007 0.00020 0.00013 1.88297 A21 1.88422 0.00022 -0.00009 -0.00248 -0.00256 1.88166 A22 1.91423 0.00018 0.00000 -0.00017 -0.00017 1.91406 A23 1.91522 0.00046 0.00004 0.00317 0.00321 1.91842 A24 1.87023 -0.00005 0.00001 0.00381 0.00381 1.87404 A25 1.99288 -0.00125 0.00010 -0.00410 -0.00400 1.98888 A26 1.91423 0.00018 0.00000 -0.00017 -0.00017 1.91406 A27 1.91522 0.00046 0.00004 0.00317 0.00321 1.91842 A28 1.88284 0.00050 -0.00007 0.00020 0.00013 1.88297 A29 1.88422 0.00022 -0.00009 -0.00248 -0.00256 1.88166 A30 1.87023 -0.00005 0.00001 0.00381 0.00381 1.87404 A31 1.95749 -0.00043 0.00010 0.00534 0.00532 1.96282 A32 1.89014 -0.00036 -0.00003 -0.00652 -0.00653 1.88362 A33 1.89333 0.00093 0.00004 0.01474 0.01454 1.90787 A34 1.88910 0.00063 -0.00004 -0.00043 -0.00043 1.88868 A35 1.89229 0.00061 0.00004 0.01400 0.01384 1.90613 A36 1.94219 -0.00143 -0.00010 -0.02794 -0.02796 1.91424 A37 1.98819 -0.00030 0.00009 0.00087 0.00096 1.98915 A38 1.88602 -0.00025 -0.00010 -0.00511 -0.00523 1.88079 A39 1.89415 -0.00021 -0.00007 -0.00609 -0.00617 1.88798 A40 1.91106 0.00054 0.00007 0.00808 0.00815 1.91921 A41 1.91434 0.00030 0.00001 0.00248 0.00249 1.91683 A42 1.86599 -0.00009 -0.00001 -0.00050 -0.00055 1.86544 A43 1.93854 -0.00078 0.00001 -0.00490 -0.00489 1.93365 A44 1.94528 -0.00065 -0.00001 -0.00424 -0.00426 1.94102 A45 1.94298 0.00018 0.00001 0.00171 0.00172 1.94470 A46 1.87478 0.00072 0.00000 0.00415 0.00414 1.87891 A47 1.87378 0.00028 -0.00002 0.00090 0.00088 1.87466 A48 1.88529 0.00033 0.00001 0.00284 0.00284 1.88814 A49 2.19581 -0.00516 0.00013 -0.01697 -0.01684 2.17896 A50 2.09009 -0.00618 0.00012 -0.02108 -0.02164 2.06845 A51 2.04409 0.00647 -0.00021 0.02016 0.01927 2.06335 A52 2.14889 -0.00028 0.00010 0.00189 0.00132 2.15021 A53 1.88138 -0.00159 -0.00013 -0.00803 -0.00816 1.87322 A54 1.95757 -0.00087 0.00007 -0.00630 -0.00632 1.95125 A55 1.95637 -0.00040 0.00001 -0.00482 -0.00489 1.95147 A56 1.88254 0.00208 0.00010 0.02073 0.02084 1.90338 A57 1.88471 0.00193 0.00011 0.02048 0.02060 1.90532 A58 1.89843 -0.00092 -0.00017 -0.01951 -0.01984 1.87859 A59 2.19581 -0.00516 0.00013 -0.01697 -0.01684 2.17896 A60 2.09009 -0.00618 0.00012 -0.02108 -0.02164 2.06845 A61 2.04409 0.00647 -0.00021 0.02016 0.01927 2.06335 A62 2.14889 -0.00028 0.00010 0.00189 0.00132 2.15021 A63 1.88138 -0.00159 -0.00013 -0.00803 -0.00816 1.87322 A64 1.95637 -0.00040 0.00001 -0.00482 -0.00489 1.95147 A65 1.95757 -0.00087 0.00007 -0.00630 -0.00632 1.95125 A66 1.88471 0.00193 0.00011 0.02048 0.02060 1.90532 A67 1.88254 0.00208 0.00010 0.02073 0.02084 1.90338 A68 1.89843 -0.00092 -0.00017 -0.01951 -0.01984 1.87859 D1 -3.11932 -0.00009 -0.00001 -0.00981 -0.00982 -3.12914 D2 -1.00545 -0.00022 -0.00003 -0.00990 -0.00992 -1.01537 D3 1.03707 0.00017 0.00001 -0.00436 -0.00434 1.03273 D4 -1.03224 -0.00013 -0.00002 -0.01081 -0.01084 -1.04308 D5 1.08162 -0.00026 -0.00004 -0.01090 -0.01094 1.07068 D6 3.12414 0.00013 0.00000 -0.00536 -0.00535 3.11878 D7 1.07400 -0.00004 -0.00001 -0.00893 -0.00895 1.06505 D8 -3.09532 -0.00016 -0.00003 -0.00902 -0.00905 -3.10437 D9 -1.05280 0.00022 0.00001 -0.00348 -0.00347 -1.05627 D10 3.08683 0.00067 0.00008 0.02507 0.02518 3.11200 D11 -1.11223 0.00038 0.00007 0.01996 0.02004 -1.09219 D12 0.99665 -0.00062 -0.00005 -0.00578 -0.00588 0.99077 D13 0.95908 0.00036 0.00000 0.01788 0.01793 0.97700 D14 3.04321 0.00006 -0.00001 0.01277 0.01279 3.05599 D15 -1.13110 -0.00094 -0.00013 -0.01297 -0.01313 -1.14423 D16 -1.05844 0.00070 0.00010 0.02435 0.02447 -1.03397 D17 1.02569 0.00040 0.00010 0.01924 0.01934 1.04503 D18 3.13457 -0.00060 -0.00003 -0.00650 -0.00658 3.12799 D19 -3.07334 -0.00034 -0.00006 -0.03524 -0.03535 -3.10869 D20 -0.94074 -0.00057 -0.00004 -0.03804 -0.03812 -0.97886 D21 1.07497 -0.00026 -0.00012 -0.03475 -0.03492 1.04005 D22 1.12632 -0.00062 -0.00005 -0.03370 -0.03377 1.09255 D23 -3.02426 -0.00086 -0.00003 -0.03650 -0.03655 -3.06081 D24 -1.00856 -0.00055 -0.00011 -0.03321 -0.03334 -1.04190 D25 -0.98377 0.00077 0.00007 -0.00481 -0.00468 -0.98845 D26 1.14883 0.00054 0.00009 -0.00761 -0.00745 1.14138 D27 -3.11865 0.00085 0.00001 -0.00432 -0.00425 -3.12290 D28 2.08823 0.00006 -0.00007 -0.01109 -0.01114 2.07710 D29 -2.06888 -0.00030 0.00001 -0.00875 -0.00882 -2.07770 D30 0.01064 -0.00024 -0.00003 -0.01141 -0.01138 -0.00075 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02627 -0.00009 -0.00002 -0.00270 -0.00271 -1.02899 D33 1.02376 0.00023 0.00002 0.00369 0.00372 1.02748 D34 1.02627 0.00009 0.00002 0.00270 0.00271 1.02899 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.09156 0.00032 0.00004 0.00639 0.00643 -1.08513 D37 -1.02376 -0.00023 -0.00002 -0.00369 -0.00372 -1.02748 D38 1.09156 -0.00032 -0.00004 -0.00639 -0.00643 1.08513 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.07334 0.00034 0.00006 0.03524 0.03535 3.10869 D41 -1.12632 0.00062 0.00005 0.03370 0.03377 -1.09255 D42 0.98377 -0.00077 -0.00007 0.00481 0.00468 0.98845 D43 0.94074 0.00057 0.00004 0.03804 0.03812 0.97886 D44 3.02426 0.00086 0.00003 0.03650 0.03655 3.06081 D45 -1.14883 -0.00054 -0.00009 0.00761 0.00745 -1.14138 D46 -1.07497 0.00026 0.00012 0.03475 0.03492 -1.04005 D47 1.00856 0.00055 0.00011 0.03321 0.03334 1.04190 D48 3.11865 -0.00085 -0.00001 0.00432 0.00425 3.12290 D49 -3.08683 -0.00067 -0.00008 -0.02507 -0.02518 -3.11200 D50 -0.95908 -0.00036 0.00000 -0.01788 -0.01793 -0.97700 D51 1.05844 -0.00070 -0.00010 -0.02435 -0.02447 1.03397 D52 1.11223 -0.00038 -0.00007 -0.01996 -0.02004 1.09219 D53 -3.04321 -0.00006 0.00001 -0.01277 -0.01279 -3.05599 D54 -1.02569 -0.00040 -0.00010 -0.01924 -0.01934 -1.04503 D55 -0.99665 0.00062 0.00005 0.00578 0.00588 -0.99077 D56 1.13110 0.00094 0.00013 0.01297 0.01313 1.14423 D57 -3.13457 0.00060 0.00003 0.00650 0.00658 -3.12799 D58 2.06888 0.00030 -0.00001 0.00875 0.00882 2.07770 D59 -2.08823 -0.00006 0.00007 0.01109 0.01114 -2.07710 D60 -0.01064 0.00024 0.00003 0.01141 0.01138 0.00075 D61 3.11932 0.00009 0.00001 0.00981 0.00982 3.12914 D62 -1.07400 0.00004 0.00001 0.00893 0.00895 -1.06505 D63 1.03224 0.00013 0.00002 0.01081 0.01084 1.04308 D64 1.00545 0.00022 0.00003 0.00990 0.00992 1.01537 D65 3.09532 0.00016 0.00003 0.00902 0.00905 3.10437 D66 -1.08162 0.00026 0.00004 0.01090 0.01094 -1.07068 D67 -1.03707 -0.00017 -0.00001 0.00436 0.00434 -1.03273 D68 1.05280 -0.00022 -0.00001 0.00348 0.00347 1.05627 D69 -3.12414 -0.00013 0.00000 0.00536 0.00535 -3.11878 D70 0.02104 0.00027 -0.00004 0.02701 0.02719 0.04824 D71 -3.10458 -0.00058 0.00012 -0.03894 -0.03905 3.13955 D72 3.14121 -0.00049 0.00008 -0.03902 -0.03886 3.10236 D73 -1.07216 0.00054 0.00017 -0.02237 -0.02219 -1.09435 D74 1.06944 -0.00161 0.00001 -0.05623 -0.05607 1.01337 D75 -0.01734 0.00047 -0.00009 0.03123 0.03105 0.01370 D76 2.05246 0.00150 -0.00001 0.04787 0.04772 2.10018 D77 -2.08911 -0.00065 -0.00016 0.01401 0.01384 -2.07528 D78 -0.02104 -0.00027 0.00004 -0.02701 -0.02719 -0.04824 D79 3.10458 0.00058 -0.00012 0.03894 0.03905 -3.13955 D80 -3.14121 0.00049 -0.00008 0.03902 0.03886 -3.10236 D81 -1.06944 0.00161 -0.00001 0.05623 0.05607 -1.01337 D82 1.07216 -0.00054 -0.00017 0.02237 0.02219 1.09435 D83 0.01734 -0.00047 0.00009 -0.03123 -0.03105 -0.01370 D84 2.08911 0.00065 0.00016 -0.01401 -0.01384 2.07528 D85 -2.05246 -0.00150 0.00001 -0.04787 -0.04772 -2.10018 Item Value Threshold Converged? Maximum Force 0.006466 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.182487 0.001800 NO RMS Displacement 0.046118 0.001200 NO Predicted change in Energy=-1.186211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011992 -0.024817 -0.028492 2 6 0 0.011712 0.023462 1.501667 3 6 0 1.412139 0.045091 2.124235 4 6 0 1.371688 0.135237 3.654001 5 6 0 2.755158 0.205174 4.310065 6 6 0 2.714707 0.295319 5.839832 7 6 0 4.115134 0.316948 6.462399 8 6 0 4.114854 0.365227 7.992558 9 1 0 5.136570 0.366193 8.380862 10 1 0 3.619901 1.267902 8.359645 11 1 0 3.602321 -0.503809 8.420348 12 1 0 4.648497 -0.575298 6.116429 13 1 0 4.653085 1.183864 6.063400 14 8 0 2.045268 1.521151 6.194273 15 6 0 0.893652 1.597863 6.916367 16 6 0 0.285115 0.314135 7.447211 17 1 0 -0.596368 0.587600 8.024206 18 1 0 -0.012219 -0.358882 6.638639 19 1 0 0.981310 -0.229364 8.091352 20 8 0 0.436605 2.690027 7.146806 21 1 0 2.156076 -0.558685 6.238476 22 1 0 3.335893 -0.682836 4.040844 23 1 0 3.302193 1.080086 3.936620 24 1 0 0.790954 1.023246 3.923222 25 1 0 0.824653 -0.739676 4.027446 26 8 0 2.081578 -1.180741 1.769793 27 6 0 3.233195 -1.257453 1.047699 28 6 0 3.841731 0.026275 0.516855 29 1 0 4.723215 -0.247189 -0.060139 30 1 0 3.145536 0.569775 -0.127286 31 1 0 4.139065 0.699292 1.325427 32 8 0 3.690242 -2.349616 0.817260 33 1 0 1.970770 0.899095 1.725590 34 1 0 -0.521651 0.915708 1.847637 35 1 0 -0.526239 -0.843453 1.900666 36 1 0 -1.009724 -0.025783 -0.416796 37 1 0 0.524525 0.844220 -0.456282 38 1 0 0.506945 -0.927492 -0.395579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530921 0.000000 3 C 2.568954 1.532727 0.000000 4 C 3.928758 2.548444 1.532954 0.000000 5 C 5.138184 3.930218 2.570445 1.532743 0.000000 6 C 6.468723 5.118570 3.945245 2.570445 1.532954 7 C 7.686627 6.444615 5.118570 3.930218 2.548444 8 C 9.017918 7.686627 6.468723 5.138184 3.928758 9 H 9.855527 8.585158 7.288339 6.047387 4.718944 10 H 9.222200 7.848536 6.726799 5.336711 4.275075 11 H 9.192540 7.812723 6.688740 5.301149 4.256145 12 H 7.717529 6.569194 5.176535 4.160035 2.730717 13 H 7.753179 6.610467 5.226620 4.203854 2.762995 14 O 6.726591 5.329068 4.375479 2.971103 2.405406 15 C 7.186201 5.707498 5.064037 3.607053 3.492506 16 C 7.488365 5.958920 5.447627 3.949821 3.994329 17 H 8.098833 6.575068 6.256043 4.814205 5.017352 18 H 6.675539 5.151237 4.750983 3.326773 3.660436 19 H 8.180053 6.665432 5.988942 4.469386 4.199224 20 O 7.683460 6.257690 5.759650 4.427304 4.426881 21 H 6.645073 5.232069 4.224331 2.788603 2.158969 22 H 5.295356 4.242222 2.811423 2.162635 1.094666 23 H 5.269568 4.227613 2.815717 2.167825 1.097351 24 H 4.161881 2.733260 2.139863 1.094666 2.162635 25 H 4.197865 2.760943 2.140844 1.097351 2.167825 26 O 2.975428 2.409635 1.440986 2.405406 2.971103 27 C 3.612993 3.496395 2.484310 3.492506 3.607053 28 C 3.868710 3.954606 2.913236 3.994329 3.949821 29 H 4.716574 4.970991 3.977454 5.017352 4.814205 30 H 3.190987 3.573905 2.889516 4.199224 4.469386 31 H 4.403426 4.186030 2.915854 3.660436 3.326773 32 O 4.432776 4.430744 3.554231 4.426881 4.427304 33 H 2.786974 2.157494 1.095586 2.158969 2.788603 34 H 2.165461 1.095570 2.138696 2.730717 4.160035 35 H 2.163679 1.095506 2.144015 2.762995 4.203854 36 H 1.093016 2.173996 3.511022 4.718944 6.047387 37 H 1.095865 2.184076 2.843507 4.256145 5.301149 38 H 1.092956 2.179246 2.848640 4.275075 5.336711 6 7 8 9 10 6 C 0.000000 7 C 1.532727 0.000000 8 C 2.568954 1.530921 0.000000 9 H 3.511022 2.173996 1.093016 0.000000 10 H 2.848640 2.179246 1.092956 1.764600 0.000000 11 H 2.843507 2.184076 1.095865 1.764195 1.772838 12 H 2.138696 1.095570 2.165461 2.500455 3.080164 13 H 2.144015 1.095506 2.163679 2.504591 2.519380 14 O 1.440986 2.409635 2.975428 3.958692 2.689320 15 C 2.484310 3.496395 3.612993 4.654472 3.102315 16 C 2.913236 3.954606 3.868710 4.940752 3.586503 17 H 3.977454 4.970991 4.716574 5.748287 4.283954 18 H 2.915854 4.186030 4.403426 5.483712 4.335964 19 H 2.889516 3.573905 3.190987 4.207694 3.045644 20 O 3.554231 4.430744 4.432776 5.386350 3.691449 21 H 1.095586 2.157494 2.786974 3.785308 3.158886 22 H 2.139863 2.733260 4.161881 4.814421 4.747429 23 H 2.140844 2.760943 4.197865 4.860644 4.438396 24 H 2.811423 4.242222 5.295356 6.259924 5.267319 25 H 2.815717 4.227613 5.269568 6.226380 5.532787 26 O 4.375479 5.329068 6.726591 7.445281 7.196418 27 C 5.064037 5.707498 7.186201 7.748183 7.745419 28 C 5.447627 5.958920 7.488365 7.977139 7.943563 29 H 6.256043 6.575068 8.098833 8.473347 8.625867 30 H 5.988942 6.665432 8.180053 8.740379 8.528798 31 H 4.750983 5.151237 6.675539 7.133382 7.076233 32 O 5.759650 6.257690 7.683460 8.165510 8.365342 33 H 4.224331 5.232069 6.645073 7.389108 6.845899 34 H 5.176535 6.569194 7.717529 8.660280 7.725460 35 H 5.226620 6.610467 7.753179 8.690430 7.960320 36 H 7.288339 8.585158 9.855527 10.739150 10.006646 37 H 6.688740 7.812723 9.192540 9.979709 9.353151 38 H 6.726799 7.848536 9.222200 10.006646 9.547994 11 12 13 14 15 11 H 0.000000 12 H 2.531331 0.000000 13 H 3.083432 1.759967 0.000000 14 O 3.388258 3.343345 2.632793 0.000000 15 C 3.743778 4.411507 3.877149 1.361442 0.000000 16 C 3.552448 4.647706 4.663745 2.474850 1.516598 17 H 4.356271 5.700926 5.635339 3.346403 2.113787 18 H 4.032418 4.694871 4.947325 2.822276 2.174071 19 H 2.655797 4.179503 4.426255 2.791992 2.174174 20 O 4.673784 5.428080 4.606626 2.204855 1.206157 21 H 2.618244 2.495462 3.049947 2.083255 2.589199 22 H 4.391252 2.458159 3.051277 3.340737 4.408487 23 H 4.764727 3.050311 2.521680 2.621335 3.866272 24 H 5.519043 4.716581 4.418395 2.641758 3.049533 25 H 5.202756 4.360350 4.743627 3.361009 3.716815 26 O 6.855712 5.084179 5.535256 5.184357 5.968168 27 C 7.420256 5.306641 5.756159 5.968168 6.933077 28 C 7.924867 5.689287 5.723850 6.139626 7.219059 29 H 8.558092 6.185728 6.288924 7.029659 8.169542 30 H 8.626893 6.523347 6.401124 6.486741 7.465989 31 H 7.216194 4.983754 4.790346 5.363311 6.526772 32 O 7.824429 5.669889 6.398009 6.826496 7.784768 33 H 7.032062 5.350096 5.108082 4.512386 5.347208 34 H 7.888137 6.868486 6.680003 5.084179 5.306641 35 H 7.724417 6.680003 6.947212 5.535256 5.756159 36 H 9.979709 8.660280 8.690430 7.445281 7.748183 37 H 9.491290 7.888137 7.724417 6.855712 7.420256 38 H 9.353151 7.725460 7.960320 7.196418 7.745419 16 17 18 19 20 16 C 0.000000 17 H 1.088448 0.000000 18 H 1.093228 1.776753 0.000000 19 H 1.093159 1.777922 1.764723 0.000000 20 O 2.399594 2.501412 3.123382 3.116362 0.000000 21 H 2.392353 3.475450 2.213946 2.218485 3.786261 22 H 4.680227 5.739673 4.250099 4.707048 5.424857 23 H 4.691875 5.670069 4.511858 4.935884 4.594431 24 H 3.630043 4.351151 3.151009 4.356441 3.646260 25 H 3.618896 4.444665 2.768337 4.098816 4.652295 26 O 6.139626 7.029659 5.363311 6.486741 6.826496 27 C 7.219059 8.169542 6.526772 7.465989 7.784768 28 C 7.795012 8.739115 7.244137 8.100639 7.914967 29 H 8.739115 9.713469 8.204294 8.969335 8.884949 30 H 8.100639 8.969335 7.524066 8.536305 8.046501 31 H 7.244137 8.204294 6.825183 7.524066 7.180508 32 O 7.914967 8.884949 7.180508 8.046501 8.720510 33 H 5.993376 6.808802 5.445439 6.540289 5.911910 34 H 5.689287 6.185728 4.983754 6.523347 5.669889 35 H 5.723850 6.288924 4.790346 6.401124 6.398009 36 H 7.977139 8.473347 7.133382 8.740379 8.165510 37 H 7.924867 8.558092 7.216194 8.626893 7.824429 38 H 7.943563 8.625867 7.076233 8.528798 8.365342 21 22 23 24 25 21 H 0.000000 22 H 2.497392 0.000000 23 H 3.049212 1.766321 0.000000 24 H 3.118729 3.066148 2.511919 0.000000 25 H 2.587296 2.511919 3.075384 1.766321 0.000000 26 O 4.512386 2.641758 3.361009 3.340737 2.621335 27 C 5.347208 3.049533 3.716815 4.408487 3.866272 28 C 5.993376 3.630043 3.618896 4.680227 4.691875 29 H 6.808802 4.351151 4.444665 5.739673 5.670069 30 H 6.540289 4.356441 4.098816 4.707048 4.935884 31 H 5.445439 3.151009 2.768337 4.250099 4.511858 32 O 5.911910 3.646260 4.652295 5.424857 4.594431 33 H 4.746115 3.118729 2.587296 2.497392 3.049212 34 H 5.350096 4.716581 4.360350 2.458159 3.050311 35 H 5.108082 4.418395 4.743627 3.051277 2.521680 36 H 7.389108 6.259924 6.226380 4.814421 4.860644 37 H 7.032062 5.519043 5.202756 4.391252 4.764727 38 H 6.845899 5.267319 5.532787 4.747429 4.438396 26 27 28 29 30 26 O 0.000000 27 C 1.361442 0.000000 28 C 2.474850 1.516598 0.000000 29 H 3.346403 2.113787 1.088448 0.000000 30 H 2.791992 2.174174 1.093159 1.777922 0.000000 31 H 2.822276 2.174071 1.093228 1.776753 1.764723 32 O 2.204855 1.206157 2.399594 2.501412 3.116362 33 H 2.083255 2.589199 2.392353 3.475450 2.218485 34 H 3.343345 4.411507 4.647706 5.700926 4.179503 35 H 2.632793 3.877149 4.663745 5.635339 4.426255 36 H 3.958692 4.654472 4.940752 5.748287 4.207694 37 H 3.388258 3.743778 3.552448 4.356271 2.655797 38 H 2.689320 3.102315 3.586503 4.283954 3.045644 31 32 33 34 35 31 H 0.000000 32 O 3.123382 0.000000 33 H 2.213946 3.786261 0.000000 34 H 4.694871 5.428080 2.495462 0.000000 35 H 4.947325 4.606626 3.049947 1.759967 0.000000 36 H 5.483712 5.386350 3.785308 2.500455 2.504591 37 H 4.032418 4.673784 2.618244 2.531331 3.083432 38 H 4.335964 3.691449 3.158886 3.080164 2.519380 36 37 38 36 H 0.000000 37 H 1.764195 0.000000 38 H 1.764600 1.772838 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051431 -0.195022 -4.010525 2 6 0 -2.051711 -0.146743 -2.480366 3 6 0 -0.651284 -0.125114 -1.857799 4 6 0 -0.691735 -0.034969 -0.328032 5 6 0 0.691735 0.034969 0.328032 6 6 0 0.651284 0.125114 1.857799 7 6 0 2.051711 0.146743 2.480366 8 6 0 2.051431 0.195022 4.010525 9 1 0 3.073147 0.195988 4.398829 10 1 0 1.556478 1.097697 4.377612 11 1 0 1.538898 -0.674015 4.438315 12 1 0 2.585074 -0.745503 2.134396 13 1 0 2.589662 1.013658 2.081367 14 8 0 -0.018155 1.350946 2.212240 15 6 0 -1.169772 1.427658 2.934334 16 6 0 -1.778308 0.143930 3.465178 17 1 0 -2.659791 0.417395 4.042173 18 1 0 -2.075642 -0.529087 2.656606 19 1 0 -1.082113 -0.399569 4.109319 20 8 0 -1.626819 2.519822 3.164773 21 1 0 0.092653 -0.728890 2.256443 22 1 0 1.272469 -0.853041 0.058811 23 1 0 1.238770 0.909881 -0.045413 24 1 0 -1.272469 0.853041 -0.058811 25 1 0 -1.238770 -0.909881 0.045413 26 8 0 0.018155 -1.350946 -2.212240 27 6 0 1.169772 -1.427658 -2.934334 28 6 0 1.778308 -0.143930 -3.465178 29 1 0 2.659791 -0.417395 -4.042173 30 1 0 1.082113 0.399569 -4.109319 31 1 0 2.075642 0.529087 -2.656606 32 8 0 1.626819 -2.519822 -3.164773 33 1 0 -0.092653 0.728890 -2.256443 34 1 0 -2.585074 0.745503 -2.134396 35 1 0 -2.589662 -1.013658 -2.081367 36 1 0 -3.073147 -0.195988 -4.398829 37 1 0 -1.538898 0.674015 -4.438315 38 1 0 -1.556478 -1.097697 -4.377612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7461992 0.2419196 0.1999572 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1170.5343337693 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000579 0.000282 -0.000601 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.448935348 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079274 0.000243806 0.000808648 2 6 0.001573909 -0.000562765 -0.000479253 3 6 -0.000856332 0.003515220 0.001093638 4 6 0.000769080 -0.000430980 -0.000884235 5 6 -0.000769080 0.000430980 0.000884235 6 6 0.000856332 -0.003515220 -0.001093638 7 6 -0.001573909 0.000562765 0.000479253 8 6 -0.000079274 -0.000243806 -0.000808648 9 1 0.001330569 -0.000005336 0.000390041 10 1 -0.000546937 0.000995766 0.000282869 11 1 -0.000375975 -0.000888123 0.000374262 12 1 0.000745635 -0.001118759 -0.000401787 13 1 0.000804037 0.000969452 -0.000431712 14 8 -0.002077782 0.003293944 -0.000923821 15 6 0.006440567 -0.000951702 0.004484697 16 6 -0.002552460 0.000643807 -0.000982713 17 1 -0.001205083 0.000005947 0.000685647 18 1 -0.000777217 -0.000961681 -0.000805552 19 1 0.000760158 0.000065449 0.000780368 20 8 -0.002967590 0.001420836 -0.001359807 21 1 0.000612833 -0.000305268 -0.000573716 22 1 0.000511524 -0.000987310 -0.000552542 23 1 0.000450894 0.000745002 -0.000584626 24 1 -0.000511524 0.000987310 0.000552542 25 1 -0.000450894 -0.000745002 0.000584626 26 8 0.002077782 -0.003293944 0.000923821 27 6 -0.006440567 0.000951702 -0.004484697 28 6 0.002552460 -0.000643807 0.000982713 29 1 0.001205083 -0.000005947 -0.000685647 30 1 -0.000760158 -0.000065449 -0.000780368 31 1 0.000777217 0.000961681 0.000805552 32 8 0.002967590 -0.001420836 0.001359807 33 1 -0.000612833 0.000305268 0.000573716 34 1 -0.000745635 0.001118759 0.000401787 35 1 -0.000804037 -0.000969452 0.000431712 36 1 -0.001330569 0.000005336 -0.000390041 37 1 0.000375975 0.000888123 -0.000374262 38 1 0.000546937 -0.000995766 -0.000282869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440567 RMS 0.001541896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004551400 RMS 0.001071963 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.20D-04 DEPred=-1.19D-03 R= 4.38D-01 Trust test= 4.38D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.00301 Eigenvalues --- 0.00301 0.00468 0.00773 0.00773 0.01065 Eigenvalues --- 0.01386 0.01417 0.01521 0.02005 0.02021 Eigenvalues --- 0.03350 0.03353 0.03438 0.03439 0.04038 Eigenvalues --- 0.04210 0.04736 0.04738 0.04818 0.04820 Eigenvalues --- 0.04911 0.05120 0.05403 0.05406 0.05501 Eigenvalues --- 0.05501 0.06649 0.07136 0.07338 0.07339 Eigenvalues --- 0.07596 0.07602 0.08416 0.08493 0.08509 Eigenvalues --- 0.08559 0.12286 0.12325 0.12328 0.12328 Eigenvalues --- 0.14759 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16092 0.16114 0.16534 0.16548 0.19518 Eigenvalues --- 0.19596 0.21774 0.21949 0.21970 0.22074 Eigenvalues --- 0.24606 0.24984 0.25000 0.25000 0.25202 Eigenvalues --- 0.27415 0.28189 0.28237 0.28253 0.28904 Eigenvalues --- 0.28956 0.29902 0.30108 0.31929 0.31931 Eigenvalues --- 0.31967 0.31976 0.32003 0.32011 0.32047 Eigenvalues --- 0.32069 0.32098 0.32113 0.32133 0.32161 Eigenvalues --- 0.32168 0.32187 0.32188 0.32190 0.32201 Eigenvalues --- 0.32201 0.32219 0.32233 0.32319 0.32432 Eigenvalues --- 0.33623 0.36636 0.41817 0.42343 0.49774 Eigenvalues --- 0.50593 0.93910 0.94058 RFO step: Lambda=-9.01453431D-04 EMin= 2.29634900D-03 Quartic linear search produced a step of -0.34905. Iteration 1 RMS(Cart)= 0.02675298 RMS(Int)= 0.00059159 Iteration 2 RMS(Cart)= 0.00094612 RMS(Int)= 0.00026594 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00026594 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89302 0.00024 0.00145 -0.00262 -0.00117 2.89185 R2 2.06550 0.00138 0.00195 -0.00140 0.00056 2.06606 R3 2.07088 0.00103 0.00160 -0.00134 0.00025 2.07114 R4 2.06539 0.00117 0.00192 -0.00175 0.00016 2.06555 R5 2.89643 0.00022 0.00216 -0.00421 -0.00205 2.89438 R6 2.07033 0.00140 0.00154 -0.00043 0.00111 2.07143 R7 2.07021 0.00132 0.00174 -0.00104 0.00070 2.07090 R8 2.89686 0.00012 0.00311 -0.00653 -0.00341 2.89345 R9 2.72307 0.00455 -0.00539 0.01874 0.01334 2.73641 R10 2.07036 -0.00028 0.00011 -0.00071 -0.00060 2.06976 R11 2.89647 -0.00049 0.00099 -0.00328 -0.00229 2.89418 R12 2.06862 0.00121 0.00161 -0.00100 0.00062 2.06923 R13 2.07369 0.00102 0.00184 -0.00190 -0.00005 2.07364 R14 2.89686 0.00012 0.00311 -0.00653 -0.00341 2.89345 R15 2.06862 0.00121 0.00161 -0.00100 0.00062 2.06923 R16 2.07369 0.00102 0.00184 -0.00190 -0.00005 2.07364 R17 2.89643 0.00022 0.00216 -0.00421 -0.00205 2.89438 R18 2.72307 0.00455 -0.00539 0.01874 0.01334 2.73641 R19 2.07036 -0.00028 0.00011 -0.00071 -0.00060 2.06976 R20 2.89302 0.00024 0.00145 -0.00262 -0.00117 2.89185 R21 2.07033 0.00140 0.00154 -0.00043 0.00111 2.07143 R22 2.07021 0.00132 0.00174 -0.00104 0.00070 2.07090 R23 2.06550 0.00138 0.00195 -0.00140 0.00056 2.06606 R24 2.06539 0.00117 0.00192 -0.00175 0.00016 2.06555 R25 2.07088 0.00103 0.00160 -0.00134 0.00025 2.07114 R26 2.57275 0.00177 0.00285 -0.00387 -0.00102 2.57173 R27 2.86595 0.00163 -0.00174 0.00700 0.00526 2.87121 R28 2.27931 0.00215 0.00138 -0.00144 -0.00007 2.27924 R29 2.05687 0.00134 0.00243 -0.00252 -0.00009 2.05678 R30 2.06590 0.00140 0.00186 -0.00115 0.00071 2.06661 R31 2.06577 0.00091 0.00139 -0.00112 0.00027 2.06604 R32 2.57275 0.00177 0.00285 -0.00387 -0.00102 2.57173 R33 2.86595 0.00163 -0.00174 0.00700 0.00526 2.87121 R34 2.27931 0.00215 0.00138 -0.00144 -0.00007 2.27924 R35 2.05687 0.00134 0.00243 -0.00252 -0.00009 2.05678 R36 2.06577 0.00091 0.00139 -0.00112 0.00027 2.06604 R37 2.06590 0.00140 0.00186 -0.00115 0.00071 2.06661 A1 1.93365 -0.00013 0.00171 -0.00447 -0.00277 1.93088 A2 1.94470 0.00001 -0.00060 0.00141 0.00081 1.94551 A3 1.94102 -0.00012 0.00149 -0.00363 -0.00215 1.93888 A4 1.87466 0.00003 -0.00031 0.00062 0.00031 1.87497 A5 1.87891 0.00012 -0.00144 0.00354 0.00210 1.88101 A6 1.88814 0.00011 -0.00099 0.00290 0.00191 1.89005 A7 1.98915 0.00061 -0.00034 0.00278 0.00244 1.99159 A8 1.91921 -0.00026 -0.00284 0.00495 0.00210 1.92131 A9 1.91683 -0.00019 -0.00087 0.00160 0.00073 1.91756 A10 1.88079 -0.00013 0.00182 -0.00419 -0.00237 1.87842 A11 1.88798 -0.00011 0.00215 -0.00427 -0.00212 1.88586 A12 1.86544 0.00005 0.00019 -0.00132 -0.00112 1.86432 A13 1.96282 -0.00054 -0.00186 0.00022 -0.00162 1.96120 A14 1.88868 -0.00016 0.00015 -0.00229 -0.00217 1.88651 A15 1.90613 0.00020 -0.00483 0.01154 0.00677 1.91290 A16 1.88362 0.00012 0.00228 -0.00603 -0.00376 1.87985 A17 1.90787 -0.00005 -0.00508 0.01061 0.00560 1.91347 A18 1.91424 0.00045 0.00976 -0.01503 -0.00529 1.90895 A19 1.98888 -0.00016 0.00140 -0.00356 -0.00216 1.98672 A20 1.88297 0.00022 -0.00004 0.00132 0.00127 1.88425 A21 1.88166 0.00021 0.00089 -0.00036 0.00054 1.88219 A22 1.91406 -0.00015 0.00006 -0.00161 -0.00155 1.91251 A23 1.91842 -0.00006 -0.00112 0.00189 0.00077 1.91920 A24 1.87404 -0.00005 -0.00133 0.00270 0.00137 1.87541 A25 1.98888 -0.00016 0.00140 -0.00356 -0.00216 1.98672 A26 1.91406 -0.00015 0.00006 -0.00161 -0.00155 1.91251 A27 1.91842 -0.00006 -0.00112 0.00189 0.00077 1.91920 A28 1.88297 0.00022 -0.00004 0.00132 0.00127 1.88425 A29 1.88166 0.00021 0.00089 -0.00036 0.00054 1.88219 A30 1.87404 -0.00005 -0.00133 0.00270 0.00137 1.87541 A31 1.96282 -0.00054 -0.00186 0.00022 -0.00162 1.96120 A32 1.88362 0.00012 0.00228 -0.00603 -0.00376 1.87985 A33 1.90787 -0.00005 -0.00508 0.01061 0.00560 1.91347 A34 1.88868 -0.00016 0.00015 -0.00229 -0.00217 1.88651 A35 1.90613 0.00020 -0.00483 0.01154 0.00677 1.91290 A36 1.91424 0.00045 0.00976 -0.01503 -0.00529 1.90895 A37 1.98915 0.00061 -0.00034 0.00278 0.00244 1.99159 A38 1.88079 -0.00013 0.00182 -0.00419 -0.00237 1.87842 A39 1.88798 -0.00011 0.00215 -0.00427 -0.00212 1.88586 A40 1.91921 -0.00026 -0.00284 0.00495 0.00210 1.92131 A41 1.91683 -0.00019 -0.00087 0.00160 0.00073 1.91756 A42 1.86544 0.00005 0.00019 -0.00132 -0.00112 1.86432 A43 1.93365 -0.00013 0.00171 -0.00447 -0.00277 1.93088 A44 1.94102 -0.00012 0.00149 -0.00363 -0.00215 1.93888 A45 1.94470 0.00001 -0.00060 0.00141 0.00081 1.94551 A46 1.87891 0.00012 -0.00144 0.00354 0.00210 1.88101 A47 1.87466 0.00003 -0.00031 0.00062 0.00031 1.87497 A48 1.88814 0.00011 -0.00099 0.00290 0.00191 1.89005 A49 2.17896 0.00455 0.00588 -0.00122 0.00466 2.18362 A50 2.06845 0.00390 0.00755 -0.00515 0.00096 2.06941 A51 2.06335 -0.00090 -0.00672 0.01410 0.00591 2.06926 A52 2.15021 -0.00289 -0.00046 -0.00517 -0.00707 2.14314 A53 1.87322 0.00042 0.00285 -0.00490 -0.00206 1.87117 A54 1.95125 0.00065 0.00220 -0.00188 0.00035 1.95160 A55 1.95147 -0.00082 0.00171 -0.00714 -0.00541 1.94606 A56 1.90338 -0.00048 -0.00727 0.01412 0.00685 1.91023 A57 1.90532 -0.00006 -0.00719 0.01460 0.00741 1.91272 A58 1.87859 0.00028 0.00693 -0.01348 -0.00651 1.87207 A59 2.17896 0.00455 0.00588 -0.00122 0.00466 2.18362 A60 2.06845 0.00390 0.00755 -0.00515 0.00096 2.06941 A61 2.06335 -0.00090 -0.00672 0.01410 0.00591 2.06926 A62 2.15021 -0.00289 -0.00046 -0.00517 -0.00707 2.14314 A63 1.87322 0.00042 0.00285 -0.00490 -0.00206 1.87117 A64 1.95147 -0.00082 0.00171 -0.00714 -0.00541 1.94606 A65 1.95125 0.00065 0.00220 -0.00188 0.00035 1.95160 A66 1.90532 -0.00006 -0.00719 0.01460 0.00741 1.91272 A67 1.90338 -0.00048 -0.00727 0.01412 0.00685 1.91023 A68 1.87859 0.00028 0.00693 -0.01348 -0.00651 1.87207 D1 -3.12914 0.00001 0.00343 -0.01316 -0.00973 -3.13886 D2 -1.01537 0.00007 0.00346 -0.01301 -0.00955 -1.02492 D3 1.03273 -0.00014 0.00152 -0.01074 -0.00922 1.02350 D4 -1.04308 -0.00003 0.00378 -0.01443 -0.01064 -1.05372 D5 1.07068 0.00003 0.00382 -0.01428 -0.01046 1.06022 D6 3.11878 -0.00018 0.00187 -0.01201 -0.01014 3.10865 D7 1.06505 0.00003 0.00312 -0.01226 -0.00913 1.05592 D8 -3.10437 0.00009 0.00316 -0.01211 -0.00895 -3.11333 D9 -1.05627 -0.00012 0.00121 -0.00984 -0.00863 -1.06490 D10 3.11200 -0.00007 -0.00879 0.01564 0.00684 3.11884 D11 -1.09219 -0.00035 -0.00699 0.00679 -0.00020 -1.09240 D12 0.99077 0.00021 0.00205 -0.00603 -0.00397 0.98680 D13 0.97700 -0.00005 -0.00626 0.01054 0.00427 0.98127 D14 3.05599 -0.00033 -0.00446 0.00169 -0.00277 3.05322 D15 -1.14423 0.00023 0.00458 -0.01113 -0.00654 -1.15077 D16 -1.03397 0.00002 -0.00854 0.01642 0.00786 -1.02610 D17 1.04503 -0.00026 -0.00675 0.00757 0.00082 1.04584 D18 3.12799 0.00030 0.00230 -0.00526 -0.00295 3.12504 D19 -3.10869 -0.00006 0.01234 -0.03361 -0.02126 -3.12995 D20 -0.97886 -0.00020 0.01331 -0.03706 -0.02374 -1.00260 D21 1.04005 -0.00003 0.01219 -0.03341 -0.02121 1.01884 D22 1.09255 0.00038 0.01179 -0.02695 -0.01516 1.07739 D23 -3.06081 0.00025 0.01276 -0.03040 -0.01764 -3.07845 D24 -1.04190 0.00041 0.01164 -0.02675 -0.01511 -1.05701 D25 -0.98845 -0.00020 0.00163 -0.01139 -0.00978 -0.99822 D26 1.14138 -0.00033 0.00260 -0.01484 -0.01225 1.12913 D27 -3.12290 -0.00017 0.00148 -0.01119 -0.00972 -3.13262 D28 2.07710 0.00030 0.00389 -0.00826 -0.00438 2.07271 D29 -2.07770 -0.00037 0.00308 -0.01290 -0.00979 -2.08749 D30 -0.00075 -0.00011 0.00397 -0.01220 -0.00824 -0.00899 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02899 0.00007 0.00095 -0.00192 -0.00097 -1.02995 D33 1.02748 -0.00011 -0.00130 0.00153 0.00023 1.02771 D34 1.02899 -0.00007 -0.00095 0.00192 0.00097 1.02995 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08513 -0.00018 -0.00224 0.00344 0.00120 -1.08393 D37 -1.02748 0.00011 0.00130 -0.00153 -0.00023 -1.02771 D38 1.08513 0.00018 0.00224 -0.00344 -0.00120 1.08393 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.10869 0.00006 -0.01234 0.03361 0.02126 3.12995 D41 -1.09255 -0.00038 -0.01179 0.02695 0.01516 -1.07739 D42 0.98845 0.00020 -0.00163 0.01139 0.00978 0.99822 D43 0.97886 0.00020 -0.01331 0.03706 0.02374 1.00260 D44 3.06081 -0.00025 -0.01276 0.03040 0.01764 3.07845 D45 -1.14138 0.00033 -0.00260 0.01484 0.01225 -1.12913 D46 -1.04005 0.00003 -0.01219 0.03341 0.02121 -1.01884 D47 1.04190 -0.00041 -0.01164 0.02675 0.01511 1.05701 D48 3.12290 0.00017 -0.00148 0.01119 0.00972 3.13262 D49 -3.11200 0.00007 0.00879 -0.01564 -0.00684 -3.11884 D50 -0.97700 0.00005 0.00626 -0.01054 -0.00427 -0.98127 D51 1.03397 -0.00002 0.00854 -0.01642 -0.00786 1.02610 D52 1.09219 0.00035 0.00699 -0.00679 0.00020 1.09240 D53 -3.05599 0.00033 0.00446 -0.00169 0.00277 -3.05322 D54 -1.04503 0.00026 0.00675 -0.00757 -0.00082 -1.04584 D55 -0.99077 -0.00021 -0.00205 0.00603 0.00397 -0.98680 D56 1.14423 -0.00023 -0.00458 0.01113 0.00654 1.15077 D57 -3.12799 -0.00030 -0.00230 0.00526 0.00295 -3.12504 D58 2.07770 0.00037 -0.00308 0.01290 0.00979 2.08749 D59 -2.07710 -0.00030 -0.00389 0.00826 0.00438 -2.07271 D60 0.00075 0.00011 -0.00397 0.01220 0.00824 0.00899 D61 3.12914 -0.00001 -0.00343 0.01316 0.00973 3.13886 D62 -1.06505 -0.00003 -0.00312 0.01226 0.00913 -1.05592 D63 1.04308 0.00003 -0.00378 0.01443 0.01064 1.05372 D64 1.01537 -0.00007 -0.00346 0.01301 0.00955 1.02492 D65 3.10437 -0.00009 -0.00316 0.01211 0.00895 3.11333 D66 -1.07068 -0.00003 -0.00382 0.01428 0.01046 -1.06022 D67 -1.03273 0.00014 -0.00152 0.01074 0.00922 -1.02350 D68 1.05627 0.00012 -0.00121 0.00984 0.00863 1.06490 D69 -3.11878 0.00018 -0.00187 0.01201 0.01014 -3.10865 D70 0.04824 -0.00073 -0.00949 -0.03126 -0.04113 0.00711 D71 3.13955 0.00164 0.01363 0.04973 0.06374 -3.07989 D72 3.10236 0.00123 0.01356 0.04322 0.05664 -3.12419 D73 -1.09435 0.00129 0.00774 0.05631 0.06393 -1.03042 D74 1.01337 0.00152 0.01957 0.03263 0.05204 1.06542 D75 0.01370 -0.00134 -0.01084 -0.04265 -0.05335 -0.03964 D76 2.10018 -0.00128 -0.01666 -0.02956 -0.04606 2.05412 D77 -2.07528 -0.00105 -0.00483 -0.05324 -0.05794 -2.13322 D78 -0.04824 0.00073 0.00949 0.03126 0.04113 -0.00711 D79 -3.13955 -0.00164 -0.01363 -0.04973 -0.06374 3.07989 D80 -3.10236 -0.00123 -0.01356 -0.04322 -0.05664 3.12419 D81 -1.01337 -0.00152 -0.01957 -0.03263 -0.05204 -1.06542 D82 1.09435 -0.00129 -0.00774 -0.05631 -0.06393 1.03042 D83 -0.01370 0.00134 0.01084 0.04265 0.05335 0.03964 D84 2.07528 0.00105 0.00483 0.05324 0.05794 2.13322 D85 -2.10018 0.00128 0.01666 0.02956 0.04606 -2.05412 Item Value Threshold Converged? Maximum Force 0.004551 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.109000 0.001800 NO RMS Displacement 0.026795 0.001200 NO Predicted change in Energy=-7.007615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007757 -0.024516 -0.015107 2 6 0 0.003310 0.030123 1.514176 3 6 0 1.405806 0.059672 2.129040 4 6 0 1.370322 0.146252 3.657325 5 6 0 2.756524 0.194159 4.306741 6 6 0 2.721040 0.280738 5.835026 7 6 0 4.123536 0.310288 6.449890 8 6 0 4.134603 0.364927 7.979174 9 1 0 5.160552 0.381169 8.356656 10 1 0 3.630464 1.263414 8.344287 11 1 0 3.638127 -0.509386 8.415410 12 1 0 4.657649 -0.581180 6.101227 13 1 0 4.654783 1.177834 6.042360 14 8 0 2.048058 1.512527 6.190883 15 6 0 0.903908 1.596113 6.922992 16 6 0 0.267481 0.311288 7.425686 17 1 0 -0.635219 0.589219 7.966525 18 1 0 0.007000 -0.361804 6.604063 19 1 0 0.940370 -0.235233 8.091904 20 8 0 0.408111 2.681914 7.096059 21 1 0 2.160634 -0.569243 6.238872 22 1 0 3.321448 -0.702841 4.032408 23 1 0 3.315188 1.061838 3.933720 24 1 0 0.805398 1.043251 3.931658 25 1 0 0.811658 -0.721428 4.030346 26 8 0 2.078788 -1.172117 1.773183 27 6 0 3.222938 -1.255702 1.041074 28 6 0 3.859365 0.029123 0.538380 29 1 0 4.762066 -0.248808 -0.002459 30 1 0 3.186476 0.575644 -0.127838 31 1 0 4.119846 0.702215 1.360003 32 8 0 3.718735 -2.341503 0.868007 33 1 0 1.966212 0.909654 1.725194 34 1 0 -0.530803 0.921591 1.862839 35 1 0 -0.527937 -0.837424 1.921706 36 1 0 -1.033706 -0.040758 -0.392589 37 1 0 0.488719 0.849797 -0.451344 38 1 0 0.496382 -0.923003 -0.380221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530299 0.000000 3 C 2.569556 1.531642 0.000000 4 C 3.926197 2.544661 1.531147 0.000000 5 C 5.134924 3.924986 2.566107 1.531532 0.000000 6 C 6.462474 5.110637 3.938660 2.566107 1.531147 7 C 7.679575 6.435529 5.110637 3.924986 2.544661 8 C 9.012177 7.679575 6.462474 5.134924 3.926197 9 H 9.846949 8.575541 7.279057 6.041914 4.713399 10 H 9.207328 7.831199 6.710245 5.322021 4.267184 11 H 9.197890 7.818567 6.695187 5.311513 4.260676 12 H 7.712680 6.563352 5.173339 4.160328 2.726831 13 H 7.738077 6.592260 5.207707 4.188107 2.753794 14 O 6.715891 5.315083 4.361403 2.957186 2.406244 15 C 7.182951 5.702516 5.059103 3.603362 3.498918 16 C 7.453451 5.924086 5.423426 3.929890 3.992101 17 H 8.029747 6.507928 6.206644 4.773638 5.005399 18 H 6.627775 5.104956 4.707455 3.286340 3.625833 19 H 8.164985 6.649436 5.988267 4.471675 4.220219 20 O 7.620131 6.193002 5.704631 4.379534 4.414098 21 H 6.641604 5.228388 4.225638 2.793011 2.161249 22 H 5.284516 4.229512 2.806051 2.160680 1.094992 23 H 5.274028 4.229322 2.811929 2.167301 1.097323 24 H 4.168730 2.741167 2.139474 1.094992 2.160680 25 H 4.186027 2.747611 2.139648 1.097323 2.167301 26 O 2.978026 2.412483 1.448048 2.406244 2.957186 27 C 3.615070 3.499025 2.493160 3.498918 3.603362 28 C 3.906899 3.977605 2.924224 3.992101 3.929890 29 H 4.775110 5.002373 3.987847 5.005399 4.773638 30 H 3.252080 3.623030 2.920704 4.220219 4.471675 31 H 4.410915 4.173888 2.893145 3.625833 3.286340 32 O 4.476054 4.454944 3.564476 4.414098 4.379534 33 H 2.792468 2.161270 1.095269 2.161249 2.793011 34 H 2.166882 1.096156 2.136403 2.726831 4.160328 35 H 2.163944 1.095875 2.141759 2.753794 4.188107 36 H 1.093310 2.171676 3.509974 4.713399 6.041914 37 H 1.095999 2.184205 2.850215 4.260676 5.311513 38 H 1.093043 2.177225 2.844134 4.267184 5.322021 6 7 8 9 10 6 C 0.000000 7 C 1.531642 0.000000 8 C 2.569556 1.530299 0.000000 9 H 3.509974 2.171676 1.093310 0.000000 10 H 2.844134 2.177225 1.093043 1.766261 0.000000 11 H 2.850215 2.184205 1.095999 1.764743 1.774243 12 H 2.136403 1.096156 2.166882 2.503195 3.080415 13 H 2.141759 1.095875 2.163944 2.499288 2.520996 14 O 1.448048 2.412483 2.978026 3.957039 2.683881 15 C 2.493160 3.499025 3.615070 4.653009 3.092714 16 C 2.924224 3.977605 3.906899 4.981338 3.613866 17 H 3.987847 5.002373 4.775110 5.812611 4.335124 18 H 2.893145 4.173888 4.410915 5.493877 4.335805 19 H 2.920704 3.623030 3.252080 4.273170 3.089700 20 O 3.564476 4.454944 4.476054 5.428464 3.735476 21 H 1.095269 2.161270 2.792468 3.793125 3.154648 22 H 2.139474 2.741167 4.168730 4.822499 4.749100 23 H 2.139648 2.747611 4.186027 4.840562 4.426413 24 H 2.806051 4.229512 5.284516 6.243903 5.244117 25 H 2.811929 4.229322 5.274028 6.232620 5.522260 26 O 4.361403 5.315083 6.715891 7.433174 7.177668 27 C 5.059103 5.702516 7.182951 7.742830 7.736210 28 C 5.423426 5.924086 7.453451 7.933628 7.906203 29 H 6.206644 6.507928 8.029747 8.392286 8.557775 30 H 5.988267 6.649436 8.164985 8.713290 8.511583 31 H 4.707455 5.104956 6.627775 7.080910 7.023864 32 O 5.704631 6.193002 7.620131 8.097631 8.300481 33 H 4.225638 5.228388 6.641604 7.379660 6.834272 34 H 5.173339 6.563352 7.712680 8.651775 7.709874 35 H 5.207707 6.592260 7.738077 8.674817 7.934442 36 H 7.279057 8.575541 9.846949 10.728287 9.989412 37 H 6.695187 7.818567 9.197890 9.981307 9.349052 38 H 6.710245 7.831199 9.207328 9.989412 9.524701 11 12 13 14 15 11 H 0.000000 12 H 2.529826 0.000000 13 H 3.084099 1.760002 0.000000 14 O 3.400731 3.346881 2.632317 0.000000 15 C 3.759839 4.416613 3.875504 1.360900 0.000000 16 C 3.607536 4.671645 4.681123 2.477534 1.519380 17 H 4.435078 5.732680 5.659771 3.347445 2.114642 18 H 4.060522 4.682894 4.928274 2.801741 2.177062 19 H 2.730881 4.230914 4.471494 2.809897 2.172904 20 O 4.728434 5.449408 4.626744 2.208220 1.206122 21 H 2.631327 2.500834 3.051504 2.085365 2.595409 22 H 4.398683 2.465815 3.058534 3.344905 4.414200 23 H 4.760103 3.033116 2.500866 2.627455 3.877559 24 H 5.526216 4.710164 4.392146 2.620786 3.043589 25 H 5.221367 4.370339 4.735505 3.344721 3.707682 26 O 6.854920 5.072641 5.512159 5.169558 5.963553 27 C 7.423624 5.302690 5.743269 5.963553 6.935971 28 C 7.898515 5.652874 5.678558 6.118178 7.207874 29 H 8.496567 6.113620 6.211816 6.987533 8.139471 30 H 8.623709 6.504140 6.371020 6.488449 7.481021 31 H 7.174873 4.941208 4.736754 5.318487 6.487538 32 O 7.767009 5.600614 6.327389 6.780687 7.751833 33 H 7.040452 5.349400 5.092962 4.506943 5.349469 34 H 7.897078 6.866023 6.665160 5.072641 5.302690 35 H 7.722169 6.665160 6.921102 5.512159 5.743269 36 H 9.981307 8.651775 8.674817 7.433174 7.742830 37 H 9.507127 7.897078 7.722169 6.854920 7.423624 38 H 9.349052 7.709874 7.934442 7.177668 7.736210 16 17 18 19 20 16 C 0.000000 17 H 1.088403 0.000000 18 H 1.093603 1.781346 0.000000 19 H 1.093303 1.782673 1.760928 0.000000 20 O 2.397561 2.495120 3.109207 3.128059 0.000000 21 H 2.401644 3.484769 2.194205 2.243732 3.791587 22 H 4.676485 5.727296 4.208952 4.729450 5.415723 23 H 4.695282 5.665033 4.483480 4.961113 4.590874 24 H 3.610174 4.308326 3.123038 4.354352 3.585594 25 H 3.590399 4.393718 2.720445 4.092579 4.598280 26 O 6.118178 6.987533 5.318487 6.488449 6.780687 27 C 7.207874 8.139471 6.487538 7.481021 7.751833 28 C 7.772788 8.700134 7.196252 8.102230 7.870934 29 H 8.700134 9.661143 8.140611 8.951215 8.828081 30 H 8.102230 8.951215 7.503757 8.559595 8.021245 31 H 7.196252 8.140611 6.748911 7.503757 7.113264 32 O 7.870934 8.828081 7.113264 8.021245 8.659306 33 H 5.978238 6.769368 5.409111 6.549665 5.866411 34 H 5.652874 6.113620 4.941208 6.504140 5.600614 35 H 5.678558 6.211816 4.736754 6.371020 6.327389 36 H 7.933628 8.392286 7.080910 8.713290 8.097631 37 H 7.898515 8.496567 7.174873 8.623709 7.767009 38 H 7.906203 8.557775 7.023864 8.511583 8.300481 21 22 23 24 25 21 H 0.000000 22 H 2.496762 0.000000 23 H 3.050762 1.767448 0.000000 24 H 3.124106 3.064229 2.509860 0.000000 25 H 2.592390 2.509860 3.075229 1.767448 0.000000 26 O 4.506943 2.620786 3.344721 3.344905 2.627455 27 C 5.349469 3.043589 3.707682 4.414200 3.877559 28 C 5.978238 3.610174 3.590399 4.676485 4.695282 29 H 6.769368 4.308326 4.393718 5.727296 5.665033 30 H 6.549665 4.354352 4.092579 4.729450 4.961113 31 H 5.409111 3.123038 2.720445 4.208952 4.483480 32 O 5.866411 3.585594 4.598280 5.415723 4.590874 33 H 4.753759 3.124106 2.592390 2.496762 3.050762 34 H 5.349400 4.710164 4.370339 2.465815 3.033116 35 H 5.092962 4.392146 4.735505 3.058534 2.500866 36 H 7.379660 6.243903 6.232620 4.822499 4.840562 37 H 7.040452 5.526216 5.221367 4.398683 4.760103 38 H 6.834272 5.244117 5.522260 4.749100 4.426413 26 27 28 29 30 26 O 0.000000 27 C 1.360900 0.000000 28 C 2.477534 1.519380 0.000000 29 H 3.347445 2.114642 1.088403 0.000000 30 H 2.809897 2.172904 1.093303 1.782673 0.000000 31 H 2.801741 2.177062 1.093603 1.781346 1.760928 32 O 2.208220 1.206122 2.397561 2.495120 3.128059 33 H 2.085365 2.595409 2.401644 3.484769 2.243732 34 H 3.346881 4.416613 4.671645 5.732680 4.230914 35 H 2.632317 3.875504 4.681123 5.659771 4.471494 36 H 3.957039 4.653009 4.981338 5.812611 4.273170 37 H 3.400731 3.759839 3.607536 4.435078 2.730881 38 H 2.683881 3.092714 3.613866 4.335124 3.089700 31 32 33 34 35 31 H 0.000000 32 O 3.109207 0.000000 33 H 2.194205 3.791587 0.000000 34 H 4.682894 5.449408 2.500834 0.000000 35 H 4.928274 4.626744 3.051504 1.760002 0.000000 36 H 5.493877 5.428464 3.793125 2.503195 2.499288 37 H 4.060522 4.728434 2.631327 2.529826 3.084099 38 H 4.335805 3.735476 3.154648 3.080415 2.520996 36 37 38 36 H 0.000000 37 H 1.764743 0.000000 38 H 1.766261 1.774243 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071180 -0.194722 -3.997140 2 6 0 -2.060113 -0.140082 -2.467857 3 6 0 -0.657617 -0.110533 -1.852993 4 6 0 -0.693101 -0.023954 -0.324708 5 6 0 0.693101 0.023954 0.324708 6 6 0 0.657617 0.110533 1.852993 7 6 0 2.060113 0.140082 2.467857 8 6 0 2.071180 0.194722 3.997140 9 1 0 3.097129 0.210964 4.374622 10 1 0 1.567041 1.093208 4.362254 11 1 0 1.574704 -0.679592 4.433377 12 1 0 2.594226 -0.751385 2.119194 13 1 0 2.591360 1.007629 2.060327 14 8 0 -0.015365 1.342322 2.208850 15 6 0 -1.159515 1.425907 2.940959 16 6 0 -1.795942 0.141082 3.443653 17 1 0 -2.698643 0.419013 3.984492 18 1 0 -2.056423 -0.532010 2.622030 19 1 0 -1.123053 -0.405439 4.109871 20 8 0 -1.655312 2.511708 3.114026 21 1 0 0.097211 -0.739449 2.256839 22 1 0 1.258025 -0.873046 0.050375 23 1 0 1.251765 0.891633 -0.048313 24 1 0 -1.258025 0.873046 -0.050375 25 1 0 -1.251765 -0.891633 0.048313 26 8 0 0.015365 -1.342322 -2.208850 27 6 0 1.159515 -1.425907 -2.940959 28 6 0 1.795942 -0.141082 -3.443653 29 1 0 2.698643 -0.419013 -3.984492 30 1 0 1.123053 0.405439 -4.109871 31 1 0 2.056423 0.532010 -2.622030 32 8 0 1.655312 -2.511708 -3.114026 33 1 0 -0.097211 0.739449 -2.256839 34 1 0 -2.594226 0.751385 -2.119194 35 1 0 -2.591360 -1.007629 -2.060327 36 1 0 -3.097129 -0.210964 -4.374622 37 1 0 -1.574704 0.679592 -4.433377 38 1 0 -1.567041 -1.093208 -4.362254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7370765 0.2446248 0.2010799 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1171.0323115551 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.68D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 0.000351 -0.000576 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.448918149 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185004 0.000434345 0.000907911 2 6 0.001303515 0.000062776 -0.000011187 3 6 0.000316565 0.000141669 -0.001372479 4 6 0.000978143 -0.000035086 -0.000988875 5 6 -0.000978143 0.000035086 0.000988875 6 6 -0.000316565 -0.000141669 0.001372479 7 6 -0.001303515 -0.000062776 0.000011187 8 6 0.000185004 -0.000434345 -0.000907911 9 1 0.001041786 0.000108086 0.000569825 10 1 -0.000399876 0.000871485 0.000496355 11 1 -0.000450607 -0.000683583 0.000344765 12 1 0.000779721 -0.000873977 -0.000070785 13 1 0.000669978 0.000806929 -0.000222436 14 8 0.000861555 0.002518541 0.001037370 15 6 -0.002829662 -0.004583910 -0.007300353 16 6 0.002071132 0.001477838 0.001880188 17 1 -0.001016557 -0.000551991 0.000868032 18 1 -0.001063563 0.000271995 -0.001019548 19 1 0.000009463 -0.000627291 0.001638038 20 8 0.001014202 0.002637369 0.002698389 21 1 0.000928508 -0.000628582 -0.000591160 22 1 0.000585152 -0.000646094 -0.000301491 23 1 0.000428673 0.000683068 -0.000593862 24 1 -0.000585152 0.000646094 0.000301491 25 1 -0.000428673 -0.000683068 0.000593862 26 8 -0.000861555 -0.002518541 -0.001037370 27 6 0.002829662 0.004583910 0.007300353 28 6 -0.002071132 -0.001477838 -0.001880188 29 1 0.001016557 0.000551991 -0.000868032 30 1 -0.000009463 0.000627291 -0.001638038 31 1 0.001063563 -0.000271995 0.001019548 32 8 -0.001014202 -0.002637369 -0.002698389 33 1 -0.000928508 0.000628582 0.000591160 34 1 -0.000779721 0.000873977 0.000070785 35 1 -0.000669978 -0.000806929 0.000222436 36 1 -0.001041786 -0.000108086 -0.000569825 37 1 0.000450607 0.000683583 -0.000344765 38 1 0.000399876 -0.000871485 -0.000496355 ------------------------------------------------------------------- Cartesian Forces: Max 0.007300353 RMS 0.001562818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003526317 RMS 0.000875971 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.72D-05 DEPred=-7.01D-04 R=-2.45D-02 Trust test=-2.45D-02 RLast= 2.39D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50652. Iteration 1 RMS(Cart)= 0.01359615 RMS(Int)= 0.00015469 Iteration 2 RMS(Cart)= 0.00024295 RMS(Int)= 0.00007615 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007615 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89185 0.00051 0.00060 0.00000 0.00060 2.89244 R2 2.06606 0.00117 -0.00028 0.00000 -0.00028 2.06578 R3 2.07114 0.00089 -0.00013 0.00000 -0.00013 2.07101 R4 2.06555 0.00107 -0.00008 0.00000 -0.00008 2.06547 R5 2.89438 0.00055 0.00104 0.00000 0.00104 2.89542 R6 2.07143 0.00111 -0.00056 0.00000 -0.00056 2.07087 R7 2.07090 0.00104 -0.00035 0.00000 -0.00035 2.07055 R8 2.89345 0.00081 0.00173 0.00000 0.00173 2.89518 R9 2.73641 0.00137 -0.00676 0.00000 -0.00676 2.72966 R10 2.06976 -0.00020 0.00030 0.00000 0.00030 2.07006 R11 2.89418 0.00054 0.00116 0.00000 0.00116 2.89534 R12 2.06923 0.00091 -0.00031 0.00000 -0.00031 2.06892 R13 2.07364 0.00096 0.00003 0.00000 0.00003 2.07367 R14 2.89345 0.00081 0.00173 0.00000 0.00173 2.89518 R15 2.06923 0.00091 -0.00031 0.00000 -0.00031 2.06892 R16 2.07364 0.00096 0.00003 0.00000 0.00003 2.07367 R17 2.89438 0.00055 0.00104 0.00000 0.00104 2.89542 R18 2.73641 0.00137 -0.00676 0.00000 -0.00676 2.72966 R19 2.06976 -0.00020 0.00030 0.00000 0.00030 2.07006 R20 2.89185 0.00051 0.00060 0.00000 0.00060 2.89244 R21 2.07143 0.00111 -0.00056 0.00000 -0.00056 2.07087 R22 2.07090 0.00104 -0.00035 0.00000 -0.00035 2.07055 R23 2.06606 0.00117 -0.00028 0.00000 -0.00028 2.06578 R24 2.06555 0.00107 -0.00008 0.00000 -0.00008 2.06547 R25 2.07114 0.00089 -0.00013 0.00000 -0.00013 2.07101 R26 2.57173 0.00079 0.00052 0.00000 0.00052 2.57225 R27 2.87121 0.00064 -0.00266 0.00000 -0.00266 2.86855 R28 2.27924 0.00234 0.00003 0.00000 0.00003 2.27927 R29 2.05678 0.00114 0.00004 0.00000 0.00004 2.05683 R30 2.06661 0.00086 -0.00036 0.00000 -0.00036 2.06625 R31 2.06604 0.00131 -0.00014 0.00000 -0.00014 2.06591 R32 2.57173 0.00079 0.00052 0.00000 0.00052 2.57225 R33 2.87121 0.00064 -0.00266 0.00000 -0.00266 2.86855 R34 2.27924 0.00234 0.00003 0.00000 0.00003 2.27927 R35 2.05678 0.00114 0.00004 0.00000 0.00004 2.05683 R36 2.06604 0.00131 -0.00014 0.00000 -0.00014 2.06591 R37 2.06661 0.00086 -0.00036 0.00000 -0.00036 2.06625 A1 1.93088 0.00024 0.00140 0.00000 0.00140 1.93228 A2 1.94551 -0.00008 -0.00041 0.00000 -0.00041 1.94510 A3 1.93888 0.00016 0.00109 0.00000 0.00109 1.93997 A4 1.87497 -0.00005 -0.00016 0.00000 -0.00016 1.87481 A5 1.88101 -0.00022 -0.00106 0.00000 -0.00106 1.87995 A6 1.89005 -0.00007 -0.00097 0.00000 -0.00097 1.88908 A7 1.99159 0.00028 -0.00124 0.00000 -0.00124 1.99036 A8 1.92131 -0.00038 -0.00107 0.00000 -0.00107 1.92025 A9 1.91756 -0.00014 -0.00037 0.00000 -0.00037 1.91719 A10 1.87842 0.00015 0.00120 0.00000 0.00120 1.87962 A11 1.88586 0.00005 0.00107 0.00000 0.00107 1.88694 A12 1.86432 0.00003 0.00057 0.00000 0.00057 1.86489 A13 1.96120 0.00012 0.00082 0.00000 0.00082 1.96202 A14 1.88651 -0.00007 0.00110 0.00000 0.00110 1.88761 A15 1.91290 -0.00031 -0.00343 0.00000 -0.00343 1.90947 A16 1.87985 -0.00020 0.00191 0.00000 0.00191 1.88176 A17 1.91347 -0.00021 -0.00284 0.00000 -0.00283 1.91064 A18 1.90895 0.00069 0.00268 0.00000 0.00268 1.91162 A19 1.98672 0.00062 0.00110 0.00000 0.00110 1.98781 A20 1.88425 -0.00020 -0.00065 0.00000 -0.00065 1.88360 A21 1.88219 0.00001 -0.00027 0.00000 -0.00027 1.88192 A22 1.91251 -0.00017 0.00079 0.00000 0.00079 1.91329 A23 1.91920 -0.00030 -0.00039 0.00000 -0.00039 1.91881 A24 1.87541 0.00002 -0.00069 0.00000 -0.00069 1.87471 A25 1.98672 0.00062 0.00110 0.00000 0.00110 1.98781 A26 1.91251 -0.00017 0.00079 0.00000 0.00079 1.91329 A27 1.91920 -0.00030 -0.00039 0.00000 -0.00039 1.91881 A28 1.88425 -0.00020 -0.00065 0.00000 -0.00065 1.88360 A29 1.88219 0.00001 -0.00027 0.00000 -0.00027 1.88192 A30 1.87541 0.00002 -0.00069 0.00000 -0.00069 1.87471 A31 1.96120 0.00012 0.00082 0.00000 0.00082 1.96202 A32 1.87985 -0.00020 0.00191 0.00000 0.00191 1.88176 A33 1.91347 -0.00021 -0.00284 0.00000 -0.00283 1.91064 A34 1.88651 -0.00007 0.00110 0.00000 0.00110 1.88761 A35 1.91290 -0.00031 -0.00343 0.00000 -0.00343 1.90947 A36 1.90895 0.00069 0.00268 0.00000 0.00268 1.91162 A37 1.99159 0.00028 -0.00124 0.00000 -0.00124 1.99036 A38 1.87842 0.00015 0.00120 0.00000 0.00120 1.87962 A39 1.88586 0.00005 0.00107 0.00000 0.00107 1.88694 A40 1.92131 -0.00038 -0.00107 0.00000 -0.00107 1.92025 A41 1.91756 -0.00014 -0.00037 0.00000 -0.00037 1.91719 A42 1.86432 0.00003 0.00057 0.00000 0.00057 1.86489 A43 1.93088 0.00024 0.00140 0.00000 0.00140 1.93228 A44 1.93888 0.00016 0.00109 0.00000 0.00109 1.93997 A45 1.94551 -0.00008 -0.00041 0.00000 -0.00041 1.94510 A46 1.88101 -0.00022 -0.00106 0.00000 -0.00106 1.87995 A47 1.87497 -0.00005 -0.00016 0.00000 -0.00016 1.87481 A48 1.89005 -0.00007 -0.00097 0.00000 -0.00097 1.88908 A49 2.18362 0.00251 -0.00236 0.00000 -0.00236 2.18126 A50 2.06941 0.00353 -0.00049 0.00000 -0.00006 2.06935 A51 2.06926 -0.00229 -0.00299 0.00000 -0.00257 2.06669 A52 2.14314 -0.00109 0.00358 0.00000 0.00400 2.14715 A53 1.87117 0.00093 0.00104 0.00000 0.00104 1.87221 A54 1.95160 -0.00094 -0.00017 0.00000 -0.00017 1.95143 A55 1.94606 0.00109 0.00274 0.00000 0.00274 1.94881 A56 1.91023 -0.00059 -0.00347 0.00000 -0.00347 1.90676 A57 1.91272 -0.00114 -0.00375 0.00000 -0.00375 1.90897 A58 1.87207 0.00059 0.00330 0.00000 0.00330 1.87538 A59 2.18362 0.00251 -0.00236 0.00000 -0.00236 2.18126 A60 2.06941 0.00353 -0.00049 0.00000 -0.00006 2.06935 A61 2.06926 -0.00229 -0.00299 0.00000 -0.00257 2.06669 A62 2.14314 -0.00109 0.00358 0.00000 0.00400 2.14715 A63 1.87117 0.00093 0.00104 0.00000 0.00104 1.87221 A64 1.94606 0.00109 0.00274 0.00000 0.00274 1.94881 A65 1.95160 -0.00094 -0.00017 0.00000 -0.00017 1.95143 A66 1.91272 -0.00114 -0.00375 0.00000 -0.00375 1.90897 A67 1.91023 -0.00059 -0.00347 0.00000 -0.00347 1.90676 A68 1.87207 0.00059 0.00330 0.00000 0.00330 1.87538 D1 -3.13886 0.00001 0.00493 0.00000 0.00493 -3.13394 D2 -1.02492 0.00012 0.00484 0.00000 0.00484 -1.02009 D3 1.02350 -0.00015 0.00467 0.00000 0.00467 1.02817 D4 -1.05372 0.00005 0.00539 0.00000 0.00539 -1.04833 D5 1.06022 0.00016 0.00530 0.00000 0.00530 1.06552 D6 3.10865 -0.00011 0.00514 0.00000 0.00514 3.11378 D7 1.05592 0.00002 0.00463 0.00000 0.00463 1.06054 D8 -3.11333 0.00013 0.00453 0.00000 0.00453 -3.10879 D9 -1.06490 -0.00014 0.00437 0.00000 0.00437 -1.06053 D10 3.11884 -0.00019 -0.00347 0.00000 -0.00347 3.11538 D11 -1.09240 -0.00040 0.00010 0.00000 0.00010 -1.09229 D12 0.98680 0.00021 0.00201 0.00000 0.00201 0.98881 D13 0.98127 0.00000 -0.00216 0.00000 -0.00217 0.97911 D14 3.05322 -0.00022 0.00141 0.00000 0.00140 3.05462 D15 -1.15077 0.00040 0.00331 0.00000 0.00331 -1.14746 D16 -1.02610 -0.00014 -0.00398 0.00000 -0.00398 -1.03009 D17 1.04584 -0.00035 -0.00041 0.00000 -0.00041 1.04543 D18 3.12504 0.00026 0.00149 0.00000 0.00150 3.12653 D19 -3.12995 0.00016 0.01077 0.00000 0.01077 -3.11918 D20 -1.00260 0.00020 0.01202 0.00000 0.01202 -0.99057 D21 1.01884 0.00013 0.01074 0.00000 0.01074 1.02958 D22 1.07739 0.00029 0.00768 0.00000 0.00768 1.08507 D23 -3.07845 0.00034 0.00894 0.00000 0.00894 -3.06951 D24 -1.05701 0.00027 0.00765 0.00000 0.00766 -1.04936 D25 -0.99822 -0.00030 0.00495 0.00000 0.00495 -0.99327 D26 1.12913 -0.00026 0.00621 0.00000 0.00621 1.13533 D27 -3.13262 -0.00033 0.00493 0.00000 0.00492 -3.12770 D28 2.07271 -0.00018 0.00222 0.00000 0.00222 2.07493 D29 -2.08749 -0.00018 0.00496 0.00000 0.00496 -2.08253 D30 -0.00899 -0.00016 0.00418 0.00000 0.00417 -0.00481 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02995 0.00004 0.00049 0.00000 0.00049 -1.02946 D33 1.02771 -0.00022 -0.00012 0.00000 -0.00012 1.02759 D34 1.02995 -0.00004 -0.00049 0.00000 -0.00049 1.02946 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08393 -0.00026 -0.00061 0.00000 -0.00061 -1.08454 D37 -1.02771 0.00022 0.00012 0.00000 0.00012 -1.02759 D38 1.08393 0.00026 0.00061 0.00000 0.00061 1.08454 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.12995 -0.00016 -0.01077 0.00000 -0.01077 3.11918 D41 -1.07739 -0.00029 -0.00768 0.00000 -0.00768 -1.08507 D42 0.99822 0.00030 -0.00495 0.00000 -0.00495 0.99327 D43 1.00260 -0.00020 -0.01202 0.00000 -0.01202 0.99057 D44 3.07845 -0.00034 -0.00894 0.00000 -0.00894 3.06951 D45 -1.12913 0.00026 -0.00621 0.00000 -0.00621 -1.13533 D46 -1.01884 -0.00013 -0.01074 0.00000 -0.01074 -1.02958 D47 1.05701 -0.00027 -0.00765 0.00000 -0.00766 1.04936 D48 3.13262 0.00033 -0.00493 0.00000 -0.00492 3.12770 D49 -3.11884 0.00019 0.00347 0.00000 0.00347 -3.11538 D50 -0.98127 0.00000 0.00216 0.00000 0.00217 -0.97911 D51 1.02610 0.00014 0.00398 0.00000 0.00398 1.03009 D52 1.09240 0.00040 -0.00010 0.00000 -0.00010 1.09229 D53 -3.05322 0.00022 -0.00141 0.00000 -0.00140 -3.05462 D54 -1.04584 0.00035 0.00041 0.00000 0.00041 -1.04543 D55 -0.98680 -0.00021 -0.00201 0.00000 -0.00201 -0.98881 D56 1.15077 -0.00040 -0.00331 0.00000 -0.00331 1.14746 D57 -3.12504 -0.00026 -0.00149 0.00000 -0.00150 -3.12653 D58 2.08749 0.00018 -0.00496 0.00000 -0.00496 2.08253 D59 -2.07271 0.00018 -0.00222 0.00000 -0.00222 -2.07493 D60 0.00899 0.00016 -0.00418 0.00000 -0.00417 0.00481 D61 3.13886 -0.00001 -0.00493 0.00000 -0.00493 3.13394 D62 -1.05592 -0.00002 -0.00463 0.00000 -0.00463 -1.06054 D63 1.05372 -0.00005 -0.00539 0.00000 -0.00539 1.04833 D64 1.02492 -0.00012 -0.00484 0.00000 -0.00484 1.02009 D65 3.11333 -0.00013 -0.00453 0.00000 -0.00453 3.10879 D66 -1.06022 -0.00016 -0.00530 0.00000 -0.00530 -1.06552 D67 -1.02350 0.00015 -0.00467 0.00000 -0.00467 -1.02817 D68 1.06490 0.00014 -0.00437 0.00000 -0.00437 1.06053 D69 -3.10865 0.00011 -0.00514 0.00000 -0.00514 -3.11378 D70 0.00711 0.00091 0.02083 0.00000 0.02091 0.02802 D71 -3.07989 -0.00195 -0.03229 0.00000 -0.03236 -3.11225 D72 -3.12419 -0.00141 -0.02869 0.00000 -0.02866 3.13033 D73 -1.03042 -0.00210 -0.03238 0.00000 -0.03235 -1.06278 D74 1.06542 -0.00124 -0.02636 0.00000 -0.02634 1.03908 D75 -0.03964 0.00155 0.02702 0.00000 0.02700 -0.01265 D76 2.05412 0.00086 0.02333 0.00000 0.02331 2.07743 D77 -2.13322 0.00172 0.02935 0.00000 0.02932 -2.10390 D78 -0.00711 -0.00091 -0.02083 0.00000 -0.02091 -0.02802 D79 3.07989 0.00195 0.03229 0.00000 0.03236 3.11225 D80 3.12419 0.00141 0.02869 0.00000 0.02866 -3.13033 D81 -1.06542 0.00124 0.02636 0.00000 0.02634 -1.03908 D82 1.03042 0.00210 0.03238 0.00000 0.03235 1.06278 D83 0.03964 -0.00155 -0.02702 0.00000 -0.02700 0.01265 D84 2.13322 -0.00172 -0.02935 0.00000 -0.02932 2.10390 D85 -2.05412 -0.00086 -0.02333 0.00000 -0.02331 -2.07743 Item Value Threshold Converged? Maximum Force 0.003526 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.056025 0.001800 NO RMS Displacement 0.013593 0.001200 NO Predicted change in Energy=-3.302929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002165 -0.024646 -0.021893 2 6 0 0.007508 0.026736 1.507849 3 6 0 1.408973 0.052302 2.126601 4 6 0 1.370990 0.140658 3.655642 5 6 0 2.755856 0.199753 4.308424 6 6 0 2.717873 0.288108 5.837465 7 6 0 4.119338 0.313675 6.456217 8 6 0 4.124681 0.365057 7.985959 9 1 0 5.148528 0.373583 8.368928 10 1 0 3.625172 1.265665 8.352077 11 1 0 3.620081 -0.506636 8.417925 12 1 0 4.653096 -0.578164 6.108894 13 1 0 4.653960 1.180933 6.053013 14 8 0 2.046656 1.516854 6.192638 15 6 0 0.898721 1.596901 6.919711 16 6 0 0.276142 0.312737 7.436965 17 1 0 -0.615984 0.588545 7.996173 18 1 0 -0.003127 -0.360377 6.621809 19 1 0 0.960861 -0.232250 8.092175 20 8 0 0.422298 2.686339 7.121997 21 1 0 2.158389 -0.563936 6.238668 22 1 0 3.328835 -0.692704 4.036652 23 1 0 3.308613 1.071143 3.935211 24 1 0 0.798011 1.033115 3.927414 25 1 0 0.818233 -0.730732 4.028855 26 8 0 2.080190 -1.176444 1.771428 27 6 0 3.228125 -1.256491 1.044355 28 6 0 3.850705 0.027674 0.527101 29 1 0 4.742830 -0.248134 -0.032106 30 1 0 3.165985 0.572661 -0.128109 31 1 0 4.129973 0.700787 1.342257 32 8 0 3.704548 -2.345929 0.842069 33 1 0 1.968457 0.904346 1.725398 34 1 0 -0.526250 0.918575 1.855172 35 1 0 -0.527114 -0.840523 1.911054 36 1 0 -1.021682 -0.033172 -0.404862 37 1 0 0.506765 0.847047 -0.453859 38 1 0 0.501674 -0.925254 -0.388010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530614 0.000000 3 C 2.569252 1.532191 0.000000 4 C 3.927501 2.546581 1.532062 0.000000 5 C 5.136615 3.927667 2.568304 1.532146 0.000000 6 C 6.465675 5.114681 3.941996 2.568304 1.532062 7 C 7.683194 6.440172 5.114681 3.927667 2.546581 8 C 9.015136 7.683194 6.465675 5.136615 3.927501 9 H 9.851371 8.580489 7.283827 6.044759 4.716226 10 H 9.214903 7.840018 6.718655 5.329491 4.271183 11 H 9.195224 7.815646 6.691948 5.306293 4.258388 12 H 7.715185 6.566354 5.174986 4.160213 2.728803 13 H 7.745779 6.601530 5.217323 4.196124 2.758460 14 O 6.721350 5.322200 4.368547 2.964252 2.405822 15 C 7.184643 5.705080 5.061625 3.605251 3.495682 16 C 7.471509 5.942085 5.436092 3.940395 3.993685 17 H 8.065202 6.542378 6.232164 4.794671 5.011981 18 H 6.652182 5.128602 4.729823 3.307171 3.643828 19 H 8.173144 6.658025 5.989144 4.471028 4.210155 20 O 7.652523 6.226090 5.732858 4.404104 4.420950 21 H 6.643400 5.230280 4.224981 2.790784 2.160100 22 H 5.290068 4.235994 2.808772 2.161670 1.094827 23 H 5.271814 4.228494 2.813847 2.167567 1.097337 24 H 4.165244 2.737150 2.139672 1.094827 2.161670 25 H 4.192026 2.754361 2.140254 1.097337 2.167567 26 O 2.976714 2.411042 1.444471 2.405822 2.964252 27 C 3.614020 3.497695 2.488677 3.495682 3.605251 28 C 3.887851 3.966362 2.919086 3.993685 3.940395 29 H 4.745941 4.987012 3.983075 5.011981 4.794671 30 H 3.221461 3.598662 2.905440 4.210155 4.471028 31 H 4.407488 4.180488 2.905094 3.643828 3.307171 32 O 4.454483 4.443073 3.559663 4.420950 4.404104 33 H 2.789687 2.159363 1.095430 2.160100 2.790784 34 H 2.166162 1.095859 2.137566 2.728803 4.160213 35 H 2.163810 1.095688 2.142903 2.758460 4.196124 36 H 1.093161 2.172852 3.510512 4.716226 6.044759 37 H 1.095931 2.184140 2.846818 4.258388 5.306293 38 H 1.092999 2.178249 2.846416 4.271183 5.329491 6 7 8 9 10 6 C 0.000000 7 C 1.532191 0.000000 8 C 2.569252 1.530614 0.000000 9 H 3.510512 2.172852 1.093161 0.000000 10 H 2.846416 2.178249 1.092999 1.765420 0.000000 11 H 2.846818 2.184140 1.095931 1.764465 1.773531 12 H 2.137566 1.095859 2.166162 2.501805 3.080292 13 H 2.142903 1.095688 2.163810 2.501974 2.520175 14 O 1.444471 2.411042 2.976714 3.957893 2.686631 15 C 2.488677 3.497695 3.614020 4.653772 3.097567 16 C 2.919086 3.966362 3.887851 4.961089 3.600209 17 H 3.983075 4.987012 4.745941 5.780549 4.309589 18 H 2.905094 4.180488 4.407488 5.489141 4.336172 19 H 2.905440 3.598662 3.221461 4.240304 3.067548 20 O 3.559663 4.443073 4.454483 5.407488 3.713464 21 H 1.095430 2.159363 2.789687 3.789179 3.156800 22 H 2.139672 2.737150 4.165244 4.818389 4.748254 23 H 2.140254 2.754361 4.192026 4.850745 4.432465 24 H 2.808772 4.235994 5.290068 6.252122 5.255907 25 H 2.813847 4.228494 5.271814 6.229543 5.527635 26 O 4.368547 5.322200 6.721350 7.439374 7.187196 27 C 5.061625 5.705080 7.184643 7.745609 7.740912 28 C 5.436092 5.942085 7.471509 7.956020 7.925511 29 H 6.232164 6.542378 8.065202 8.433772 8.592745 30 H 5.989144 6.658025 8.173144 8.727528 8.520836 31 H 4.729823 5.128602 6.652182 7.107646 7.050637 32 O 5.732858 6.226090 7.652523 8.132308 8.333674 33 H 4.224981 5.230280 6.643400 7.384515 6.840185 34 H 5.174986 6.566354 7.715185 8.656162 7.717807 35 H 5.217323 6.601530 7.745779 8.682806 7.947596 36 H 7.283827 8.580489 9.851371 10.733887 9.998210 37 H 6.691948 7.815646 9.195224 9.980566 9.351161 38 H 6.718655 7.840018 9.214903 9.998210 9.536534 11 12 13 14 15 11 H 0.000000 12 H 2.530585 0.000000 13 H 3.083765 1.759985 0.000000 14 O 3.394420 3.345092 2.632561 0.000000 15 C 3.751708 4.414030 3.876341 1.361175 0.000000 16 C 3.579886 4.659958 4.672728 2.476483 1.517971 17 H 4.395627 5.717187 5.647929 3.347259 2.114210 18 H 4.046610 4.689448 4.938383 2.812435 2.175549 19 H 2.693112 4.205432 4.449073 2.801171 2.173552 20 O 4.701100 5.439026 4.616919 2.206795 1.206140 21 H 2.624688 2.498120 3.050723 2.084296 2.592258 22 H 4.394884 2.461905 3.054862 3.342814 4.411324 23 H 4.762471 3.041832 2.511393 2.624342 3.871853 24 H 5.522644 4.713465 4.405493 2.631417 3.046611 25 H 5.211958 4.365319 4.739671 3.353002 3.712332 26 O 6.855350 5.078522 5.523901 5.177071 5.965914 27 C 7.421957 5.304736 5.749843 5.965914 6.934536 28 C 7.912255 5.671621 5.701835 6.129483 7.214024 29 H 8.528213 6.150517 6.251304 7.009421 8.155311 30 H 8.625879 6.514300 6.386731 6.488161 7.474043 31 H 7.196037 4.962883 4.764066 5.341570 6.507842 32 O 7.796392 5.635972 6.363495 6.804284 7.768932 33 H 7.036239 5.349782 5.100655 4.509713 5.348351 34 H 7.892592 6.867314 6.672726 5.078522 5.304736 35 H 7.723347 6.672726 6.934381 5.523901 5.749843 36 H 9.980566 8.656162 8.682806 7.439374 7.745609 37 H 9.499145 7.892592 7.723347 6.855350 7.421957 38 H 9.351161 7.717807 7.947596 7.187196 7.740912 16 17 18 19 20 16 C 0.000000 17 H 1.088426 0.000000 18 H 1.093413 1.779022 0.000000 19 H 1.093230 1.780270 1.762857 0.000000 20 O 2.398865 2.498590 3.116673 3.122413 0.000000 21 H 2.397358 3.480542 2.204627 2.231496 3.789270 22 H 4.678887 5.734196 4.230302 4.718749 5.420816 23 H 4.693969 5.668048 4.498297 4.948851 4.592960 24 H 3.620530 4.330337 3.137420 4.355789 3.616583 25 H 3.605261 4.420077 2.745033 4.096266 4.626086 26 O 6.129483 7.009421 5.341570 6.488161 6.804284 27 C 7.214024 8.155311 6.507842 7.474043 7.768932 28 C 7.784920 8.720832 7.221362 8.102413 7.893993 29 H 8.720832 9.688662 8.173818 8.961445 8.857727 30 H 8.102413 8.961445 7.515000 8.548890 8.034892 31 H 7.221362 8.173818 6.788391 7.515000 7.148053 32 O 7.893993 8.857727 7.148053 8.034892 8.691052 33 H 5.986313 6.789822 5.427846 6.545453 5.889770 34 H 5.671621 6.150517 4.962883 6.514300 5.635972 35 H 5.701835 6.251304 4.764066 6.386731 6.363495 36 H 7.956020 8.433772 7.107646 8.727528 8.132308 37 H 7.912255 8.528213 7.196037 8.625879 7.796392 38 H 7.925511 8.592745 7.050637 8.520836 8.333674 21 22 23 24 25 21 H 0.000000 22 H 2.497079 0.000000 23 H 3.049986 1.766877 0.000000 24 H 3.121393 3.065201 2.510903 0.000000 25 H 2.589810 2.510903 3.075308 1.766877 0.000000 26 O 4.509713 2.631417 3.353002 3.342814 2.624342 27 C 5.348351 3.046611 3.712332 4.411324 3.871853 28 C 5.986313 3.620530 3.605261 4.678887 4.693969 29 H 6.789822 4.330337 4.420077 5.734196 5.668048 30 H 6.545453 4.355789 4.096266 4.718749 4.948851 31 H 5.427846 3.137420 2.745033 4.230302 4.498297 32 O 5.889770 3.616583 4.626086 5.420816 4.592960 33 H 4.749899 3.121393 2.589810 2.497079 3.049986 34 H 5.349782 4.713465 4.365319 2.461905 3.041832 35 H 5.100655 4.405493 4.739671 3.054862 2.511393 36 H 7.384515 6.252122 6.229543 4.818389 4.850745 37 H 7.036239 5.522644 5.211958 4.394884 4.762471 38 H 6.840185 5.255907 5.527635 4.748254 4.432465 26 27 28 29 30 26 O 0.000000 27 C 1.361175 0.000000 28 C 2.476483 1.517971 0.000000 29 H 3.347259 2.114210 1.088426 0.000000 30 H 2.801171 2.173552 1.093230 1.780270 0.000000 31 H 2.812435 2.175549 1.093413 1.779022 1.762857 32 O 2.206795 1.206140 2.398865 2.498590 3.122413 33 H 2.084296 2.592258 2.397358 3.480542 2.231496 34 H 3.345092 4.414030 4.659958 5.717187 4.205432 35 H 2.632561 3.876341 4.672728 5.647929 4.449073 36 H 3.957893 4.653772 4.961089 5.780549 4.240304 37 H 3.394420 3.751708 3.579886 4.395627 2.693112 38 H 2.686631 3.097567 3.600209 4.309589 3.067548 31 32 33 34 35 31 H 0.000000 32 O 3.116673 0.000000 33 H 2.204627 3.789270 0.000000 34 H 4.689448 5.439026 2.498120 0.000000 35 H 4.938383 4.616919 3.050723 1.759985 0.000000 36 H 5.489141 5.407488 3.789179 2.501805 2.501974 37 H 4.046610 4.701100 2.624688 2.530585 3.083765 38 H 4.336172 3.713464 3.156800 3.080292 2.520175 36 37 38 36 H 0.000000 37 H 1.764465 0.000000 38 H 1.765420 1.773531 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061258 -0.194851 -4.003926 2 6 0 -2.055915 -0.143469 -2.474184 3 6 0 -0.654450 -0.117903 -1.855432 4 6 0 -0.692433 -0.029548 -0.326391 5 6 0 0.692433 0.029548 0.326391 6 6 0 0.654450 0.117903 1.855432 7 6 0 2.055915 0.143469 2.474184 8 6 0 2.061258 0.194851 4.003926 9 1 0 3.085105 0.203378 4.386895 10 1 0 1.561749 1.095460 4.370044 11 1 0 1.556658 -0.676842 4.435892 12 1 0 2.589673 -0.748369 2.126861 13 1 0 2.590537 1.010728 2.070979 14 8 0 -0.016767 1.346649 2.210605 15 6 0 -1.164702 1.426696 2.937678 16 6 0 -1.787282 0.142532 3.454932 17 1 0 -2.679407 0.418340 4.014140 18 1 0 -2.066550 -0.530582 2.639776 19 1 0 -1.102562 -0.402456 4.110142 20 8 0 -1.641125 2.516134 3.139964 21 1 0 0.094966 -0.734141 2.256635 22 1 0 1.265412 -0.862909 0.054619 23 1 0 1.245190 0.900937 -0.046822 24 1 0 -1.265412 0.862909 -0.054619 25 1 0 -1.245190 -0.900937 0.046822 26 8 0 0.016767 -1.346649 -2.210605 27 6 0 1.164702 -1.426696 -2.937678 28 6 0 1.787282 -0.142532 -3.454932 29 1 0 2.679407 -0.418340 -4.014140 30 1 0 1.102562 0.402456 -4.110142 31 1 0 2.066550 0.530582 -2.639776 32 8 0 1.641125 -2.516134 -3.139964 33 1 0 -0.094966 0.734141 -2.256635 34 1 0 -2.589673 0.748369 -2.126861 35 1 0 -2.590537 -1.010728 -2.070979 36 1 0 -3.085105 -0.203378 -4.386895 37 1 0 -1.556658 0.676842 -4.435892 38 1 0 -1.561749 -1.095460 -4.370044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7415844 0.2432285 0.2004942 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1170.7369421115 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000173 -0.000287 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000179 0.000289 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.449266085 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049796 0.000338749 0.000857114 2 6 0.001441633 -0.000254134 -0.000248375 3 6 -0.000261395 0.001838492 -0.000135276 4 6 0.000874611 -0.000237037 -0.000937261 5 6 -0.000874611 0.000237037 0.000937261 6 6 0.000261395 -0.001838492 0.000135276 7 6 -0.001441633 0.000254134 0.000248375 8 6 0.000049796 -0.000338749 -0.000857114 9 1 0.001187560 0.000051623 0.000477822 10 1 -0.000474993 0.000934001 0.000388174 11 1 -0.000413890 -0.000786374 0.000358653 12 1 0.000761490 -0.000997857 -0.000238099 13 1 0.000736850 0.000889111 -0.000329495 14 8 -0.000688861 0.002903685 0.000088010 15 6 0.001789948 -0.002648046 -0.001281596 16 6 -0.000213280 0.001101775 0.000357014 17 1 -0.001108795 -0.000268785 0.000773601 18 1 -0.000919842 -0.000355801 -0.000910350 19 1 0.000407112 -0.000276405 0.001208404 20 8 -0.000911528 0.001879078 0.000597497 21 1 0.000761460 -0.000467037 -0.000576988 22 1 0.000546070 -0.000818626 -0.000426984 23 1 0.000440546 0.000715619 -0.000588703 24 1 -0.000546070 0.000818626 0.000426984 25 1 -0.000440546 -0.000715619 0.000588703 26 8 0.000688861 -0.002903685 -0.000088010 27 6 -0.001789948 0.002648046 0.001281596 28 6 0.000213280 -0.001101775 -0.000357014 29 1 0.001108795 0.000268785 -0.000773601 30 1 -0.000407112 0.000276405 -0.001208404 31 1 0.000919842 0.000355801 0.000910350 32 8 0.000911528 -0.001879078 -0.000597497 33 1 -0.000761460 0.000467037 0.000576988 34 1 -0.000761490 0.000997857 0.000238099 35 1 -0.000736850 -0.000889111 0.000329495 36 1 -0.001187560 -0.000051623 -0.000477822 37 1 0.000413890 0.000786374 -0.000358653 38 1 0.000474993 -0.000934001 -0.000388174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903685 RMS 0.000943318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003588972 RMS 0.000825435 Search for a local minimum. Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 -1 0 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00237 0.00300 Eigenvalues --- 0.00301 0.00468 0.00773 0.00773 0.01059 Eigenvalues --- 0.01385 0.01417 0.01967 0.02005 0.03343 Eigenvalues --- 0.03346 0.03440 0.03445 0.03867 0.04196 Eigenvalues --- 0.04659 0.04735 0.04735 0.04820 0.04857 Eigenvalues --- 0.04928 0.05130 0.05407 0.05409 0.05512 Eigenvalues --- 0.05514 0.06719 0.07161 0.07352 0.07352 Eigenvalues --- 0.07598 0.07658 0.08438 0.08497 0.08506 Eigenvalues --- 0.08545 0.12294 0.12320 0.12333 0.12333 Eigenvalues --- 0.14847 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16088 0.16383 0.16508 0.16642 0.19491 Eigenvalues --- 0.19560 0.21658 0.21949 0.21970 0.22093 Eigenvalues --- 0.23852 0.25000 0.25000 0.25000 0.25050 Eigenvalues --- 0.27484 0.28189 0.28236 0.28253 0.28905 Eigenvalues --- 0.28956 0.30061 0.30255 0.31931 0.31932 Eigenvalues --- 0.31967 0.31975 0.32002 0.32011 0.32047 Eigenvalues --- 0.32067 0.32110 0.32113 0.32133 0.32161 Eigenvalues --- 0.32168 0.32187 0.32189 0.32190 0.32201 Eigenvalues --- 0.32208 0.32219 0.32257 0.32319 0.32432 Eigenvalues --- 0.33166 0.37177 0.37757 0.42343 0.49774 Eigenvalues --- 0.50135 0.93668 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.14411152D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00003 -0.00003 Iteration 1 RMS(Cart)= 0.02324730 RMS(Int)= 0.00012798 Iteration 2 RMS(Cart)= 0.00020744 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 3.00D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89244 0.00037 0.00000 0.00061 0.00061 2.89305 R2 2.06578 0.00128 0.00000 0.00331 0.00331 2.06908 R3 2.07101 0.00096 0.00000 0.00248 0.00248 2.07349 R4 2.06547 0.00112 0.00000 0.00285 0.00285 2.06832 R5 2.89542 0.00037 0.00000 0.00049 0.00049 2.89591 R6 2.07087 0.00126 0.00000 0.00343 0.00343 2.07431 R7 2.07055 0.00118 0.00000 0.00313 0.00313 2.07368 R8 2.89518 0.00045 0.00000 0.00031 0.00031 2.89549 R9 2.72966 0.00295 0.00000 0.00822 0.00822 2.73788 R10 2.07006 -0.00024 0.00000 -0.00026 -0.00026 2.06980 R11 2.89534 0.00002 0.00000 -0.00077 -0.00077 2.89457 R12 2.06892 0.00106 0.00000 0.00284 0.00284 2.07176 R13 2.07367 0.00099 0.00000 0.00246 0.00246 2.07613 R14 2.89518 0.00045 0.00000 0.00031 0.00031 2.89549 R15 2.06892 0.00106 0.00000 0.00284 0.00284 2.07176 R16 2.07367 0.00099 0.00000 0.00246 0.00246 2.07613 R17 2.89542 0.00037 0.00000 0.00049 0.00049 2.89591 R18 2.72966 0.00295 0.00000 0.00822 0.00822 2.73788 R19 2.07006 -0.00024 0.00000 -0.00026 -0.00026 2.06980 R20 2.89244 0.00037 0.00000 0.00061 0.00061 2.89305 R21 2.07087 0.00126 0.00000 0.00343 0.00343 2.07431 R22 2.07055 0.00118 0.00000 0.00313 0.00313 2.07368 R23 2.06578 0.00128 0.00000 0.00331 0.00331 2.06908 R24 2.06547 0.00112 0.00000 0.00285 0.00285 2.06832 R25 2.07101 0.00096 0.00000 0.00248 0.00248 2.07349 R26 2.57225 0.00119 0.00000 0.00145 0.00145 2.57369 R27 2.86855 0.00108 0.00000 0.00340 0.00339 2.87194 R28 2.27927 0.00216 0.00000 0.00195 0.00195 2.28123 R29 2.05683 0.00124 0.00000 0.00310 0.00310 2.05992 R30 2.06625 0.00114 0.00000 0.00297 0.00297 2.06922 R31 2.06591 0.00111 0.00000 0.00297 0.00297 2.06888 R32 2.57225 0.00119 0.00000 0.00145 0.00145 2.57369 R33 2.86855 0.00108 0.00000 0.00340 0.00339 2.87194 R34 2.27927 0.00216 0.00000 0.00195 0.00195 2.28123 R35 2.05683 0.00124 0.00000 0.00310 0.00310 2.05992 R36 2.06591 0.00111 0.00000 0.00297 0.00297 2.06888 R37 2.06625 0.00114 0.00000 0.00297 0.00297 2.06922 A1 1.93228 0.00005 0.00000 -0.00059 -0.00059 1.93169 A2 1.94510 -0.00004 0.00000 0.00007 0.00007 1.94517 A3 1.93997 0.00002 0.00000 -0.00046 -0.00046 1.93950 A4 1.87481 -0.00001 0.00000 0.00013 0.00013 1.87494 A5 1.87995 -0.00005 0.00000 0.00024 0.00024 1.88019 A6 1.88908 0.00002 0.00000 0.00066 0.00066 1.88974 A7 1.99036 0.00044 0.00000 0.00203 0.00203 1.99239 A8 1.92025 -0.00032 0.00000 -0.00165 -0.00165 1.91859 A9 1.91719 -0.00016 0.00000 -0.00016 -0.00016 1.91703 A10 1.87962 0.00001 0.00000 0.00008 0.00008 1.87970 A11 1.88694 -0.00003 0.00000 0.00061 0.00060 1.88754 A12 1.86489 0.00004 0.00000 -0.00107 -0.00107 1.86382 A13 1.96202 -0.00021 0.00000 -0.00334 -0.00335 1.95868 A14 1.88761 -0.00012 0.00000 -0.00151 -0.00152 1.88609 A15 1.90947 -0.00005 0.00000 0.00063 0.00062 1.91010 A16 1.88176 -0.00004 0.00000 -0.00190 -0.00191 1.87986 A17 1.91064 -0.00013 0.00000 -0.00002 -0.00002 1.91062 A18 1.91162 0.00056 0.00000 0.00638 0.00638 1.91800 A19 1.98781 0.00022 0.00000 0.00018 0.00018 1.98799 A20 1.88360 0.00001 0.00000 0.00081 0.00081 1.88441 A21 1.88192 0.00011 0.00000 0.00181 0.00181 1.88373 A22 1.91329 -0.00016 0.00000 -0.00162 -0.00162 1.91167 A23 1.91881 -0.00018 0.00000 -0.00065 -0.00065 1.91815 A24 1.87471 -0.00001 0.00000 -0.00050 -0.00050 1.87421 A25 1.98781 0.00022 0.00000 0.00018 0.00018 1.98799 A26 1.91329 -0.00016 0.00000 -0.00162 -0.00162 1.91167 A27 1.91881 -0.00018 0.00000 -0.00065 -0.00065 1.91815 A28 1.88360 0.00001 0.00000 0.00081 0.00081 1.88441 A29 1.88192 0.00011 0.00000 0.00181 0.00181 1.88373 A30 1.87471 -0.00001 0.00000 -0.00050 -0.00050 1.87421 A31 1.96202 -0.00021 0.00000 -0.00334 -0.00335 1.95868 A32 1.88176 -0.00004 0.00000 -0.00190 -0.00191 1.87986 A33 1.91064 -0.00013 0.00000 -0.00002 -0.00002 1.91062 A34 1.88761 -0.00012 0.00000 -0.00151 -0.00152 1.88609 A35 1.90947 -0.00005 0.00000 0.00063 0.00062 1.91010 A36 1.91162 0.00056 0.00000 0.00638 0.00638 1.91800 A37 1.99036 0.00044 0.00000 0.00203 0.00203 1.99239 A38 1.87962 0.00001 0.00000 0.00008 0.00008 1.87970 A39 1.88694 -0.00003 0.00000 0.00061 0.00060 1.88754 A40 1.92025 -0.00032 0.00000 -0.00165 -0.00165 1.91859 A41 1.91719 -0.00016 0.00000 -0.00016 -0.00016 1.91703 A42 1.86489 0.00004 0.00000 -0.00107 -0.00107 1.86382 A43 1.93228 0.00005 0.00000 -0.00059 -0.00059 1.93169 A44 1.93997 0.00002 0.00000 -0.00046 -0.00046 1.93950 A45 1.94510 -0.00004 0.00000 0.00007 0.00007 1.94517 A46 1.87995 -0.00005 0.00000 0.00024 0.00024 1.88019 A47 1.87481 -0.00001 0.00000 0.00013 0.00013 1.87494 A48 1.88908 0.00002 0.00000 0.00066 0.00066 1.88974 A49 2.18126 0.00347 0.00000 0.01003 0.01003 2.19129 A50 2.06935 0.00359 0.00000 0.00964 0.00964 2.07898 A51 2.06669 -0.00157 0.00000 -0.00202 -0.00202 2.06467 A52 2.14715 -0.00202 0.00000 -0.00762 -0.00762 2.13952 A53 1.87221 0.00067 0.00000 0.00180 0.00180 1.87401 A54 1.95143 -0.00014 0.00000 -0.00086 -0.00086 1.95057 A55 1.94881 0.00011 0.00000 0.00005 0.00005 1.94886 A56 1.90676 -0.00053 0.00000 -0.00164 -0.00164 1.90512 A57 1.90897 -0.00059 0.00000 -0.00159 -0.00159 1.90738 A58 1.87538 0.00043 0.00000 0.00211 0.00211 1.87749 A59 2.18126 0.00347 0.00000 0.01003 0.01003 2.19129 A60 2.06935 0.00359 0.00000 0.00964 0.00964 2.07898 A61 2.06669 -0.00157 0.00000 -0.00202 -0.00202 2.06467 A62 2.14715 -0.00202 0.00000 -0.00762 -0.00762 2.13952 A63 1.87221 0.00067 0.00000 0.00180 0.00180 1.87401 A64 1.94881 0.00011 0.00000 0.00005 0.00005 1.94886 A65 1.95143 -0.00014 0.00000 -0.00086 -0.00086 1.95057 A66 1.90897 -0.00059 0.00000 -0.00159 -0.00159 1.90738 A67 1.90676 -0.00053 0.00000 -0.00164 -0.00164 1.90512 A68 1.87538 0.00043 0.00000 0.00211 0.00211 1.87749 D1 -3.13394 0.00001 0.00000 -0.00537 -0.00537 -3.13931 D2 -1.02009 0.00009 0.00000 -0.00508 -0.00508 -1.02517 D3 1.02817 -0.00014 0.00000 -0.00746 -0.00746 1.02071 D4 -1.04833 0.00001 0.00000 -0.00555 -0.00555 -1.05388 D5 1.06552 0.00009 0.00000 -0.00527 -0.00527 1.06025 D6 3.11378 -0.00014 0.00000 -0.00764 -0.00764 3.10614 D7 1.06054 0.00002 0.00000 -0.00498 -0.00498 1.05557 D8 -3.10879 0.00011 0.00000 -0.00469 -0.00469 -3.11348 D9 -1.06053 -0.00013 0.00000 -0.00707 -0.00707 -1.06760 D10 3.11538 -0.00013 0.00000 -0.00958 -0.00958 3.10579 D11 -1.09229 -0.00037 0.00000 -0.01493 -0.01493 -1.10722 D12 0.98881 0.00021 0.00000 -0.00776 -0.00776 0.98105 D13 0.97911 -0.00002 0.00000 -0.00887 -0.00887 0.97024 D14 3.05462 -0.00027 0.00000 -0.01421 -0.01421 3.04041 D15 -1.14746 0.00031 0.00000 -0.00705 -0.00705 -1.15451 D16 -1.03009 -0.00006 0.00000 -0.00797 -0.00797 -1.03806 D17 1.04543 -0.00030 0.00000 -0.01331 -0.01331 1.03212 D18 3.12653 0.00028 0.00000 -0.00615 -0.00615 3.12039 D19 -3.11918 0.00004 0.00000 -0.00068 -0.00068 -3.11986 D20 -0.99057 0.00000 0.00000 -0.00205 -0.00204 -0.99262 D21 1.02958 0.00005 0.00000 -0.00128 -0.00128 1.02830 D22 1.08507 0.00034 0.00000 0.00441 0.00441 1.08948 D23 -3.06951 0.00029 0.00000 0.00305 0.00305 -3.06647 D24 -1.04936 0.00034 0.00000 0.00381 0.00381 -1.04555 D25 -0.99327 -0.00025 0.00000 -0.00214 -0.00213 -0.99541 D26 1.13533 -0.00029 0.00000 -0.00350 -0.00350 1.13183 D27 -3.12770 -0.00025 0.00000 -0.00274 -0.00274 -3.13044 D28 2.07493 0.00006 0.00000 -0.00576 -0.00576 2.06917 D29 -2.08253 -0.00028 0.00000 -0.01176 -0.01176 -2.09429 D30 -0.00481 -0.00013 0.00000 -0.00929 -0.00929 -0.01411 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02946 0.00006 0.00000 -0.00002 -0.00002 -1.02949 D33 1.02759 -0.00016 0.00000 -0.00199 -0.00199 1.02560 D34 1.02946 -0.00006 0.00000 0.00002 0.00002 1.02949 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08454 -0.00022 0.00000 -0.00197 -0.00196 -1.08650 D37 -1.02759 0.00016 0.00000 0.00199 0.00199 -1.02560 D38 1.08454 0.00022 0.00000 0.00197 0.00196 1.08650 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11918 -0.00004 0.00000 0.00068 0.00068 3.11986 D41 -1.08507 -0.00034 0.00000 -0.00441 -0.00441 -1.08948 D42 0.99327 0.00025 0.00000 0.00214 0.00213 0.99541 D43 0.99057 0.00000 0.00000 0.00205 0.00204 0.99262 D44 3.06951 -0.00029 0.00000 -0.00305 -0.00305 3.06647 D45 -1.13533 0.00029 0.00000 0.00350 0.00350 -1.13183 D46 -1.02958 -0.00005 0.00000 0.00128 0.00128 -1.02830 D47 1.04936 -0.00034 0.00000 -0.00381 -0.00381 1.04555 D48 3.12770 0.00025 0.00000 0.00274 0.00274 3.13044 D49 -3.11538 0.00013 0.00000 0.00958 0.00958 -3.10579 D50 -0.97911 0.00002 0.00000 0.00887 0.00887 -0.97024 D51 1.03009 0.00006 0.00000 0.00797 0.00797 1.03806 D52 1.09229 0.00037 0.00000 0.01493 0.01493 1.10722 D53 -3.05462 0.00027 0.00000 0.01421 0.01421 -3.04041 D54 -1.04543 0.00030 0.00000 0.01331 0.01331 -1.03212 D55 -0.98881 -0.00021 0.00000 0.00776 0.00776 -0.98105 D56 1.14746 -0.00031 0.00000 0.00705 0.00705 1.15451 D57 -3.12653 -0.00028 0.00000 0.00615 0.00615 -3.12039 D58 2.08253 0.00028 0.00000 0.01176 0.01176 2.09429 D59 -2.07493 -0.00006 0.00000 0.00576 0.00576 -2.06917 D60 0.00481 0.00013 0.00000 0.00929 0.00929 0.01411 D61 3.13394 -0.00001 0.00000 0.00537 0.00537 3.13931 D62 -1.06054 -0.00002 0.00000 0.00498 0.00498 -1.05557 D63 1.04833 -0.00001 0.00000 0.00555 0.00555 1.05388 D64 1.02009 -0.00009 0.00000 0.00508 0.00508 1.02517 D65 3.10879 -0.00011 0.00000 0.00469 0.00469 3.11348 D66 -1.06552 -0.00009 0.00000 0.00527 0.00527 -1.06025 D67 -1.02817 0.00014 0.00000 0.00746 0.00746 -1.02071 D68 1.06053 0.00013 0.00000 0.00707 0.00707 1.06760 D69 -3.11378 0.00014 0.00000 0.00764 0.00764 -3.10614 D70 0.02802 0.00005 0.00000 0.00246 0.00247 0.03049 D71 -3.11225 -0.00011 0.00000 -0.00271 -0.00272 -3.11498 D72 3.13033 -0.00008 0.00000 -0.00492 -0.00492 3.12541 D73 -1.06278 -0.00039 0.00000 -0.00628 -0.00628 -1.06906 D74 1.03908 0.00015 0.00000 -0.00414 -0.00414 1.03494 D75 -0.01265 0.00009 0.00000 0.00051 0.00051 -0.01213 D76 2.07743 -0.00022 0.00000 -0.00085 -0.00085 2.07658 D77 -2.10390 0.00032 0.00000 0.00129 0.00129 -2.10261 D78 -0.02802 -0.00005 0.00000 -0.00246 -0.00247 -0.03049 D79 3.11225 0.00011 0.00000 0.00271 0.00272 3.11498 D80 -3.13033 0.00008 0.00000 0.00492 0.00492 -3.12541 D81 -1.03908 -0.00015 0.00000 0.00414 0.00414 -1.03494 D82 1.06278 0.00039 0.00000 0.00628 0.00628 1.06906 D83 0.01265 -0.00009 0.00000 -0.00051 -0.00051 0.01213 D84 2.10390 -0.00032 0.00000 -0.00129 -0.00129 2.10261 D85 -2.07743 0.00022 0.00000 0.00085 0.00085 -2.07658 Item Value Threshold Converged? Maximum Force 0.003589 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.084989 0.001800 NO RMS Displacement 0.023352 0.001200 NO Predicted change in Energy=-1.920555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001607 -0.012681 -0.023171 2 6 0 0.011856 0.018333 1.507417 3 6 0 1.414084 0.054831 2.124531 4 6 0 1.372198 0.135714 3.654049 5 6 0 2.754648 0.204697 4.310017 6 6 0 2.712762 0.285579 5.839535 7 6 0 4.114990 0.322077 6.456649 8 6 0 4.125239 0.353091 7.987237 9 1 0 5.152071 0.376016 8.366610 10 1 0 3.609667 1.240622 8.367264 11 1 0 3.638545 -0.534877 8.409833 12 1 0 4.661068 -0.559453 6.096651 13 1 0 4.638942 1.202161 6.062827 14 8 0 2.032292 1.513570 6.197420 15 6 0 0.888336 1.600038 6.931428 16 6 0 0.258621 0.326936 7.472133 17 1 0 -0.627143 0.616668 8.037569 18 1 0 -0.036022 -0.353938 6.666784 19 1 0 0.945494 -0.216099 8.129333 20 8 0 0.416769 2.693504 7.129478 21 1 0 2.162408 -0.574565 6.235679 22 1 0 3.335975 -0.682909 4.034061 23 1 0 3.300908 1.083038 3.939710 24 1 0 0.790871 1.023320 3.930005 25 1 0 0.825938 -0.742628 4.024356 26 8 0 2.094554 -1.173160 1.766646 27 6 0 3.238510 -1.259628 1.032638 28 6 0 3.868226 0.013475 0.491933 29 1 0 4.753989 -0.276257 -0.073503 30 1 0 3.181352 0.556509 -0.165267 31 1 0 4.162868 0.694348 1.297282 32 8 0 3.710077 -2.353094 0.834588 33 1 0 1.964438 0.914975 1.728388 34 1 0 -0.534221 0.899863 1.867415 35 1 0 -0.512096 -0.861751 1.901239 36 1 0 -1.025225 -0.035606 -0.402544 37 1 0 0.488301 0.875288 -0.445767 38 1 0 0.517179 -0.900211 -0.403198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530937 0.000000 3 C 2.571434 1.532450 0.000000 4 C 3.927148 2.544078 1.532227 0.000000 5 C 5.138386 3.925838 2.568253 1.531738 0.000000 6 C 6.466115 5.112099 3.942215 2.568253 1.532227 7 C 7.682451 6.436059 5.112099 3.925838 2.544078 8 C 9.016916 7.682451 6.466115 5.138386 3.927148 9 H 9.852248 8.578943 7.282805 6.045942 4.715181 10 H 9.218908 7.841921 6.722975 5.333056 4.273810 11 H 9.198672 7.816793 6.693355 5.310697 4.258724 12 H 7.711145 6.558206 5.167009 4.155265 2.722209 13 H 7.747263 6.600237 5.217878 4.196563 2.760044 14 O 6.719292 5.321092 4.370186 2.966976 2.407745 15 C 7.193997 5.717508 5.076449 3.622096 3.507405 16 C 7.507395 5.977788 5.477771 3.981756 4.030393 17 H 8.109682 6.588566 6.280628 4.841894 5.049839 18 H 6.698759 5.173001 4.785599 3.361460 3.695167 19 H 8.209484 6.691517 6.029148 4.509325 4.247032 20 O 7.658733 6.239236 5.745148 4.419700 4.428228 21 H 6.645147 5.228083 4.225833 2.791727 2.160131 22 H 5.294181 4.233844 2.807887 2.161243 1.096329 23 H 5.271662 4.226997 2.812862 2.167706 1.098641 24 H 4.162191 2.736018 2.141518 1.096329 2.161243 25 H 4.194618 2.752593 2.142706 1.098641 2.167706 26 O 2.988409 2.413397 1.448821 2.407745 2.966976 27 C 3.625900 3.502841 2.499713 3.507405 3.622096 28 C 3.900866 3.987833 2.947863 4.030393 3.981756 29 H 4.759952 5.007386 4.011975 5.049839 4.841894 30 H 3.233412 3.623977 2.935659 4.247032 4.509325 31 H 4.422622 4.210945 2.940942 3.695167 3.361460 32 O 4.468337 4.444458 3.568423 4.428228 4.419700 33 H 2.789482 2.159946 1.095293 2.160131 2.791727 34 H 2.166602 1.097677 2.139178 2.722209 4.155265 35 H 2.165217 1.097346 2.144796 2.760044 4.196563 36 H 1.094912 2.174028 3.513476 4.715181 6.045942 37 H 1.097245 2.185475 2.852483 4.258724 5.310697 38 H 1.094507 2.179341 2.847096 4.273810 5.333056 6 7 8 9 10 6 C 0.000000 7 C 1.532450 0.000000 8 C 2.571434 1.530937 0.000000 9 H 3.513476 2.174028 1.094912 0.000000 10 H 2.847096 2.179341 1.094507 1.768206 0.000000 11 H 2.852483 2.185475 1.097245 1.767019 1.776244 12 H 2.139178 1.097677 2.166602 2.503777 3.082433 13 H 2.144796 1.097346 2.165217 2.500646 2.524146 14 O 1.448821 2.413397 2.988409 3.966413 2.696449 15 C 2.499713 3.502841 3.625900 4.662340 3.097813 16 C 2.947863 3.987833 3.900866 4.974772 3.586864 17 H 4.011975 5.007386 4.759952 5.793574 4.295180 18 H 2.940942 4.210945 4.422622 5.508044 4.327274 19 H 2.935659 3.623977 3.233412 4.254667 3.045728 20 O 3.568423 4.444458 4.468337 5.415195 3.719890 21 H 1.095293 2.159946 2.789482 3.792434 3.151684 22 H 2.141518 2.736018 4.162191 4.815652 4.748845 23 H 2.142706 2.752593 4.194618 4.850167 4.441103 24 H 2.807887 4.233844 5.294181 6.254800 5.261377 25 H 2.812862 4.226997 5.271662 6.230727 5.526597 26 O 4.370186 5.321092 6.719292 7.436927 7.189580 27 C 5.076449 5.717508 7.193997 7.753979 7.757947 28 C 5.477771 5.977788 7.507395 7.986878 7.974558 29 H 6.280628 6.588566 8.109682 8.474635 8.651991 30 H 6.029148 6.691517 8.209484 8.758380 8.570621 31 H 4.785599 5.173001 6.698759 7.145295 7.112600 32 O 5.745148 6.239236 7.658733 8.139947 8.346621 33 H 4.225833 5.228083 6.645147 7.383595 6.847445 34 H 5.167009 6.558206 7.711145 8.651466 7.715955 35 H 5.217878 6.600237 7.747263 8.684231 7.950998 36 H 7.282805 8.578943 9.852248 10.734359 10.001025 37 H 6.693355 7.816793 9.198672 9.982886 9.356597 38 H 6.722975 7.841921 9.218908 10.001025 9.542937 11 12 13 14 15 11 H 0.000000 12 H 2.529223 0.000000 13 H 3.086508 1.762078 0.000000 14 O 3.416279 3.349334 2.628633 0.000000 15 C 3.782486 4.426483 3.870377 1.361940 0.000000 16 C 3.611910 4.696720 4.683949 2.485740 1.519767 17 H 4.434043 5.754615 5.654561 3.356066 2.118312 18 H 4.071045 4.736026 4.964020 2.825918 2.177728 19 H 2.726321 4.249138 4.463571 2.811614 2.176372 20 O 4.737257 5.446332 4.603107 2.207010 1.207174 21 H 2.628213 2.502570 3.052843 2.092535 2.614617 22 H 4.388718 2.454667 3.060573 3.347272 4.426908 23 H 4.765884 3.033184 2.512399 2.625262 3.877908 24 H 5.532277 4.709346 4.403244 2.631091 3.057882 25 H 5.214051 4.363047 4.740946 3.356773 3.734039 26 O 6.850054 5.070756 5.529306 5.182099 5.985028 27 C 7.423496 5.306424 5.772730 5.985028 6.963959 28 C 7.940187 5.689438 5.748203 6.178472 7.270764 29 H 8.560263 6.177349 6.312963 7.066512 8.217835 30 H 8.656355 6.530432 6.428887 6.536060 7.530601 31 H 7.237008 4.985395 4.816112 5.405722 6.579242 32 O 7.790723 5.640110 6.390392 6.820999 7.794930 33 H 7.038922 5.341112 5.101256 4.509453 5.357139 34 H 7.891368 6.856170 6.667419 5.070756 5.306424 35 H 7.726349 6.667419 6.936262 5.529306 5.772730 36 H 9.982886 8.651466 8.684231 7.436927 7.753979 37 H 9.504434 7.891368 7.726349 6.850054 7.423496 38 H 9.356597 7.715955 7.950998 7.189580 7.757947 16 17 18 19 20 16 C 0.000000 17 H 1.090064 0.000000 18 H 1.094984 1.780605 0.000000 19 H 1.094803 1.781883 1.766755 0.000000 20 O 2.396470 2.495522 3.115447 3.121706 0.000000 21 H 2.442525 3.528093 2.251139 2.279321 3.811353 22 H 4.723371 5.781287 4.290666 4.764825 5.431716 23 H 4.722840 5.695572 4.542789 4.978822 4.592002 24 H 3.648960 4.364426 3.173413 4.381144 3.628512 25 H 3.654173 4.479398 2.806507 4.140333 4.649323 26 O 6.178472 7.066512 5.405722 6.536060 6.820999 27 C 7.270764 8.217835 6.579242 7.530601 7.794930 28 C 7.864521 8.803908 7.314842 8.180766 7.946830 29 H 8.803908 9.774630 8.269324 9.044046 8.917057 30 H 8.180766 9.044046 7.606400 8.625333 8.088447 31 H 7.314842 8.269324 6.896458 7.606400 7.214180 32 O 7.946830 8.917057 7.214180 8.088447 8.714338 33 H 6.020483 6.827229 5.477202 6.579489 5.893236 34 H 5.689438 6.177349 4.985395 6.530432 5.640110 35 H 5.748203 6.312963 4.816112 6.428887 6.390392 36 H 7.986878 8.474635 7.145295 8.758380 8.139947 37 H 7.940187 8.560263 7.237008 8.656355 7.790723 38 H 7.974558 8.651991 7.112600 8.570621 8.346621 21 22 23 24 25 21 H 0.000000 22 H 2.497222 0.000000 23 H 3.052098 1.768814 0.000000 24 H 3.122576 3.065876 2.510766 0.000000 25 H 2.589275 2.510766 3.076638 1.768814 0.000000 26 O 4.509453 2.631091 3.356773 3.347272 2.625262 27 C 5.357139 3.057882 3.734039 4.426908 3.877908 28 C 6.020483 3.648960 3.654173 4.723371 4.722840 29 H 6.827229 4.364426 4.479398 5.781287 5.695572 30 H 6.579489 4.381144 4.140333 4.764825 4.978822 31 H 5.477202 3.173413 2.806507 4.290666 4.542789 32 O 5.893236 3.628512 4.649323 5.431716 4.592002 33 H 4.751168 3.122576 2.589275 2.497222 3.052098 34 H 5.341112 4.709346 4.363047 2.454667 3.033184 35 H 5.101256 4.403244 4.740946 3.060573 2.512399 36 H 7.383595 6.254800 6.230727 4.815652 4.850167 37 H 7.038922 5.532277 5.214051 4.388718 4.765884 38 H 6.847445 5.261377 5.526597 4.748845 4.441103 26 27 28 29 30 26 O 0.000000 27 C 1.361940 0.000000 28 C 2.485740 1.519767 0.000000 29 H 3.356066 2.118312 1.090064 0.000000 30 H 2.811614 2.176372 1.094803 1.781883 0.000000 31 H 2.825918 2.177728 1.094984 1.780605 1.766755 32 O 2.207010 1.207174 2.396470 2.495522 3.121706 33 H 2.092535 2.614617 2.442525 3.528093 2.279321 34 H 3.349334 4.426483 4.696720 5.754615 4.249138 35 H 2.628633 3.870377 4.683949 5.654561 4.463571 36 H 3.966413 4.662340 4.974772 5.793574 4.254667 37 H 3.416279 3.782486 3.611910 4.434043 2.726321 38 H 2.696449 3.097813 3.586864 4.295180 3.045728 31 32 33 34 35 31 H 0.000000 32 O 3.115447 0.000000 33 H 2.251139 3.811353 0.000000 34 H 4.736026 5.446332 2.502570 0.000000 35 H 4.964020 4.603107 3.052843 1.762078 0.000000 36 H 5.508044 5.415195 3.792434 2.503777 2.500646 37 H 4.071045 4.737257 2.628213 2.529223 3.086508 38 H 4.327274 3.719890 3.151684 3.082433 2.524146 36 37 38 36 H 0.000000 37 H 1.767019 0.000000 38 H 1.768206 1.776244 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061816 -0.182886 -4.005204 2 6 0 -2.051567 -0.151872 -2.474616 3 6 0 -0.649339 -0.115374 -1.857502 4 6 0 -0.691225 -0.034491 -0.327984 5 6 0 0.691225 0.034491 0.327984 6 6 0 0.649339 0.115374 1.857502 7 6 0 2.051567 0.151872 2.474616 8 6 0 2.061816 0.182886 4.005204 9 1 0 3.088648 0.205811 4.384577 10 1 0 1.546244 1.070416 4.385231 11 1 0 1.575122 -0.705082 4.427800 12 1 0 2.597645 -0.729658 2.114618 13 1 0 2.575519 1.031956 2.080794 14 8 0 -0.031131 1.343365 2.215387 15 6 0 -1.175087 1.429833 2.949395 16 6 0 -1.804803 0.156731 3.490100 17 1 0 -2.690566 0.446463 4.055536 18 1 0 -2.099445 -0.524143 2.684751 19 1 0 -1.117929 -0.386304 4.147300 20 8 0 -1.646654 2.523299 3.147445 21 1 0 0.098985 -0.744770 2.253646 22 1 0 1.272552 -0.853114 0.052028 23 1 0 1.237485 0.912833 -0.042323 24 1 0 -1.272552 0.853114 -0.052028 25 1 0 -1.237485 -0.912833 0.042323 26 8 0 0.031131 -1.343365 -2.215387 27 6 0 1.175087 -1.429833 -2.949395 28 6 0 1.804803 -0.156731 -3.490100 29 1 0 2.690566 -0.446463 -4.055536 30 1 0 1.117929 0.386304 -4.147300 31 1 0 2.099445 0.524143 -2.684751 32 8 0 1.646654 -2.523299 -3.147445 33 1 0 -0.098985 0.744770 -2.253646 34 1 0 -2.597645 0.729658 -2.114618 35 1 0 -2.575519 -1.031956 -2.080794 36 1 0 -3.088648 -0.205811 -4.384577 37 1 0 -1.575122 0.705082 -4.427800 38 1 0 -1.546244 -1.070416 -4.385231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7387138 0.2416644 0.1992719 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1168.1810455426 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000353 0.000036 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.449419899 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151574 0.000147653 0.000202957 2 6 0.000403007 -0.000015357 -0.000046676 3 6 -0.000217247 0.000073408 -0.000223481 4 6 0.000312563 -0.000024829 -0.000309123 5 6 -0.000312563 0.000024829 0.000309123 6 6 0.000217247 -0.000073408 0.000223481 7 6 -0.000403007 0.000015357 0.000046676 8 6 0.000151574 -0.000147653 -0.000202957 9 1 0.000073764 0.000068938 0.000134114 10 1 -0.000005250 0.000129116 0.000168661 11 1 -0.000073747 -0.000045515 0.000027798 12 1 0.000127008 -0.000102747 0.000066989 13 1 0.000034930 0.000059340 0.000003097 14 8 -0.000761343 0.000842217 0.000035559 15 6 0.000967104 -0.001467136 0.000060725 16 6 0.000813692 0.000197546 -0.000519237 17 1 -0.000053118 -0.000206385 0.000046465 18 1 -0.000333274 -0.000032742 -0.000231221 19 1 0.000042473 0.000038650 0.000302861 20 8 -0.000124884 0.000874519 -0.000161420 21 1 -0.000322568 -0.000148189 0.000093189 22 1 0.000119734 -0.000028333 -0.000026941 23 1 0.000069982 0.000064208 -0.000132889 24 1 -0.000119734 0.000028333 0.000026941 25 1 -0.000069982 -0.000064208 0.000132889 26 8 0.000761343 -0.000842217 -0.000035559 27 6 -0.000967104 0.001467136 -0.000060725 28 6 -0.000813692 -0.000197546 0.000519237 29 1 0.000053118 0.000206385 -0.000046465 30 1 -0.000042473 -0.000038650 -0.000302861 31 1 0.000333274 0.000032742 0.000231221 32 8 0.000124884 -0.000874519 0.000161420 33 1 0.000322568 0.000148189 -0.000093189 34 1 -0.000127008 0.000102747 -0.000066989 35 1 -0.000034930 -0.000059340 -0.000003097 36 1 -0.000073764 -0.000068938 -0.000134114 37 1 0.000073747 0.000045515 -0.000027798 38 1 0.000005250 -0.000129116 -0.000168661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467136 RMS 0.000358090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209313 RMS 0.000324063 Search for a local minimum. Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.54D-04 DEPred=-1.92D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 4.2426D-01 2.0184D-01 Trust test= 8.01D-01 RLast= 6.73D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00237 0.00301 Eigenvalues --- 0.00301 0.00468 0.00770 0.00773 0.01061 Eigenvalues --- 0.01328 0.01417 0.01973 0.02005 0.03331 Eigenvalues --- 0.03332 0.03434 0.03443 0.03976 0.04223 Eigenvalues --- 0.04722 0.04732 0.04820 0.04827 0.04892 Eigenvalues --- 0.04961 0.05181 0.05409 0.05410 0.05518 Eigenvalues --- 0.05518 0.06910 0.07160 0.07312 0.07314 Eigenvalues --- 0.07593 0.07647 0.08479 0.08499 0.08527 Eigenvalues --- 0.08546 0.12315 0.12323 0.12348 0.12349 Eigenvalues --- 0.15382 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16080 0.16355 0.16446 0.16601 0.19461 Eigenvalues --- 0.19581 0.21394 0.21950 0.21969 0.22086 Eigenvalues --- 0.24356 0.25000 0.25000 0.25000 0.26063 Eigenvalues --- 0.27453 0.28189 0.28241 0.28253 0.28926 Eigenvalues --- 0.28956 0.29901 0.30162 0.31931 0.31937 Eigenvalues --- 0.31967 0.31986 0.32011 0.32011 0.32047 Eigenvalues --- 0.32069 0.32075 0.32113 0.32133 0.32161 Eigenvalues --- 0.32168 0.32186 0.32187 0.32190 0.32201 Eigenvalues --- 0.32219 0.32220 0.32259 0.32319 0.32432 Eigenvalues --- 0.33235 0.35285 0.42146 0.42343 0.49774 Eigenvalues --- 0.57377 0.92959 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.06929065D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84372 0.16924 -0.01295 Iteration 1 RMS(Cart)= 0.00695875 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89305 0.00014 -0.00009 0.00063 0.00054 2.89359 R2 2.06908 0.00011 -0.00052 0.00114 0.00062 2.06971 R3 2.07349 0.00008 -0.00039 0.00085 0.00046 2.07395 R4 2.06832 0.00017 -0.00045 0.00116 0.00071 2.06903 R5 2.89591 -0.00001 -0.00006 0.00020 0.00013 2.89604 R6 2.07431 0.00012 -0.00054 0.00118 0.00063 2.07494 R7 2.07368 0.00006 -0.00049 0.00096 0.00046 2.07415 R8 2.89549 0.00010 -0.00003 0.00052 0.00049 2.89598 R9 2.73788 -0.00017 -0.00137 0.00161 0.00024 2.73812 R10 2.06980 0.00031 0.00004 0.00058 0.00062 2.07043 R11 2.89457 0.00026 0.00014 0.00068 0.00081 2.89538 R12 2.07176 0.00009 -0.00045 0.00094 0.00050 2.07226 R13 2.07613 0.00013 -0.00038 0.00098 0.00060 2.07673 R14 2.89549 0.00010 -0.00003 0.00052 0.00049 2.89598 R15 2.07176 0.00009 -0.00045 0.00094 0.00050 2.07226 R16 2.07613 0.00013 -0.00038 0.00098 0.00060 2.07673 R17 2.89591 -0.00001 -0.00006 0.00020 0.00013 2.89604 R18 2.73788 -0.00017 -0.00137 0.00161 0.00024 2.73812 R19 2.06980 0.00031 0.00004 0.00058 0.00062 2.07043 R20 2.89305 0.00014 -0.00009 0.00063 0.00054 2.89359 R21 2.07431 0.00012 -0.00054 0.00118 0.00063 2.07494 R22 2.07368 0.00006 -0.00049 0.00096 0.00046 2.07415 R23 2.06908 0.00011 -0.00052 0.00114 0.00062 2.06971 R24 2.06832 0.00017 -0.00045 0.00116 0.00071 2.06903 R25 2.07349 0.00008 -0.00039 0.00085 0.00046 2.07395 R26 2.57369 -0.00139 -0.00022 -0.00178 -0.00200 2.57169 R27 2.87194 -0.00032 -0.00057 0.00012 -0.00045 2.87150 R28 2.28123 0.00081 -0.00030 0.00120 0.00089 2.28212 R29 2.05992 0.00001 -0.00048 0.00084 0.00036 2.06028 R30 2.06922 0.00028 -0.00047 0.00146 0.00099 2.07021 R31 2.06888 0.00019 -0.00047 0.00124 0.00077 2.06965 R32 2.57369 -0.00139 -0.00022 -0.00178 -0.00200 2.57169 R33 2.87194 -0.00032 -0.00057 0.00012 -0.00045 2.87150 R34 2.28123 0.00081 -0.00030 0.00120 0.00089 2.28212 R35 2.05992 0.00001 -0.00048 0.00084 0.00036 2.06028 R36 2.06888 0.00019 -0.00047 0.00124 0.00077 2.06965 R37 2.06922 0.00028 -0.00047 0.00146 0.00099 2.07021 A1 1.93169 0.00013 0.00011 0.00067 0.00078 1.93247 A2 1.94517 -0.00005 -0.00002 -0.00021 -0.00022 1.94495 A3 1.93950 0.00014 0.00009 0.00058 0.00066 1.94016 A4 1.87494 -0.00002 -0.00002 0.00004 0.00002 1.87496 A5 1.88019 -0.00015 -0.00005 -0.00089 -0.00094 1.87925 A6 1.88974 -0.00006 -0.00012 -0.00025 -0.00036 1.88938 A7 1.99239 0.00012 -0.00033 0.00108 0.00075 1.99313 A8 1.91859 -0.00013 0.00024 -0.00150 -0.00125 1.91734 A9 1.91703 -0.00003 0.00002 -0.00022 -0.00020 1.91683 A10 1.87970 0.00005 0.00000 0.00050 0.00050 1.88020 A11 1.88754 -0.00003 -0.00008 0.00037 0.00029 1.88783 A12 1.86382 0.00003 0.00017 -0.00028 -0.00010 1.86372 A13 1.95868 0.00036 0.00053 0.00123 0.00177 1.96045 A14 1.88609 -0.00009 0.00025 -0.00047 -0.00022 1.88587 A15 1.91010 -0.00006 -0.00014 -0.00008 -0.00023 1.90987 A16 1.87986 -0.00009 0.00032 -0.00053 -0.00021 1.87965 A17 1.91062 -0.00011 -0.00003 -0.00072 -0.00076 1.90986 A18 1.91800 -0.00001 -0.00096 0.00059 -0.00037 1.91763 A19 1.98799 0.00013 -0.00001 0.00096 0.00095 1.98894 A20 1.88441 -0.00007 -0.00013 -0.00023 -0.00036 1.88405 A21 1.88373 0.00002 -0.00029 0.00091 0.00063 1.88436 A22 1.91167 -0.00001 0.00026 -0.00043 -0.00016 1.91151 A23 1.91815 -0.00007 0.00010 -0.00040 -0.00030 1.91785 A24 1.87421 -0.00002 0.00007 -0.00091 -0.00084 1.87337 A25 1.98799 0.00013 -0.00001 0.00096 0.00095 1.98894 A26 1.91167 -0.00001 0.00026 -0.00043 -0.00016 1.91151 A27 1.91815 -0.00007 0.00010 -0.00040 -0.00030 1.91785 A28 1.88441 -0.00007 -0.00013 -0.00023 -0.00036 1.88405 A29 1.88373 0.00002 -0.00029 0.00091 0.00063 1.88436 A30 1.87421 -0.00002 0.00007 -0.00091 -0.00084 1.87337 A31 1.95868 0.00036 0.00053 0.00123 0.00177 1.96045 A32 1.87986 -0.00009 0.00032 -0.00053 -0.00021 1.87965 A33 1.91062 -0.00011 -0.00003 -0.00072 -0.00076 1.90986 A34 1.88609 -0.00009 0.00025 -0.00047 -0.00022 1.88587 A35 1.91010 -0.00006 -0.00014 -0.00008 -0.00023 1.90987 A36 1.91800 -0.00001 -0.00096 0.00059 -0.00037 1.91763 A37 1.99239 0.00012 -0.00033 0.00108 0.00075 1.99313 A38 1.87970 0.00005 0.00000 0.00050 0.00050 1.88020 A39 1.88754 -0.00003 -0.00008 0.00037 0.00029 1.88783 A40 1.91859 -0.00013 0.00024 -0.00150 -0.00125 1.91734 A41 1.91703 -0.00003 0.00002 -0.00022 -0.00020 1.91683 A42 1.86382 0.00003 0.00017 -0.00028 -0.00010 1.86372 A43 1.93169 0.00013 0.00011 0.00067 0.00078 1.93247 A44 1.93950 0.00014 0.00009 0.00058 0.00066 1.94016 A45 1.94517 -0.00005 -0.00002 -0.00021 -0.00022 1.94495 A46 1.88019 -0.00015 -0.00005 -0.00089 -0.00094 1.87925 A47 1.87494 -0.00002 -0.00002 0.00004 0.00002 1.87496 A48 1.88974 -0.00006 -0.00012 -0.00025 -0.00036 1.88938 A49 2.19129 -0.00221 -0.00160 -0.00391 -0.00551 2.18578 A50 2.07898 -0.00080 -0.00151 0.00063 -0.00089 2.07810 A51 2.06467 0.00000 0.00028 -0.00126 -0.00099 2.06369 A52 2.13952 0.00080 0.00124 0.00064 0.00188 2.14140 A53 1.87401 0.00025 -0.00027 0.00136 0.00109 1.87510 A54 1.95057 -0.00004 0.00013 -0.00024 -0.00011 1.95046 A55 1.94886 -0.00001 0.00003 0.00057 0.00060 1.94946 A56 1.90512 -0.00021 0.00021 -0.00232 -0.00211 1.90302 A57 1.90738 -0.00019 0.00020 -0.00204 -0.00184 1.90554 A58 1.87749 0.00019 -0.00029 0.00248 0.00220 1.87968 A59 2.19129 -0.00221 -0.00160 -0.00391 -0.00551 2.18578 A60 2.07898 -0.00080 -0.00151 0.00063 -0.00089 2.07810 A61 2.06467 0.00000 0.00028 -0.00126 -0.00099 2.06369 A62 2.13952 0.00080 0.00124 0.00064 0.00188 2.14140 A63 1.87401 0.00025 -0.00027 0.00136 0.00109 1.87510 A64 1.94886 -0.00001 0.00003 0.00057 0.00060 1.94946 A65 1.95057 -0.00004 0.00013 -0.00024 -0.00011 1.95046 A66 1.90738 -0.00019 0.00020 -0.00204 -0.00184 1.90554 A67 1.90512 -0.00021 0.00021 -0.00232 -0.00211 1.90302 A68 1.87749 0.00019 -0.00029 0.00248 0.00220 1.87968 D1 -3.13931 -0.00002 0.00090 0.00052 0.00142 -3.13789 D2 -1.02517 0.00003 0.00086 0.00080 0.00166 -1.02351 D3 1.02071 -0.00003 0.00123 -0.00055 0.00067 1.02139 D4 -1.05388 0.00001 0.00094 0.00088 0.00181 -1.05207 D5 1.06025 0.00006 0.00089 0.00116 0.00205 1.06230 D6 3.10614 -0.00001 0.00126 -0.00019 0.00107 3.10721 D7 1.05557 0.00000 0.00084 0.00081 0.00165 1.05722 D8 -3.11348 0.00004 0.00079 0.00110 0.00189 -3.11159 D9 -1.06760 -0.00002 0.00116 -0.00026 0.00091 -1.06669 D10 3.10579 -0.00003 0.00145 -0.00507 -0.00362 3.10217 D11 -1.10722 0.00002 0.00233 -0.00530 -0.00297 -1.11019 D12 0.98105 -0.00008 0.00124 -0.00492 -0.00368 0.97737 D13 0.97024 0.00003 0.00136 -0.00424 -0.00288 0.96736 D14 3.04041 0.00008 0.00224 -0.00447 -0.00223 3.03818 D15 -1.15451 -0.00003 0.00114 -0.00408 -0.00294 -1.15745 D16 -1.03806 -0.00001 0.00119 -0.00436 -0.00316 -1.04122 D17 1.03212 0.00004 0.00208 -0.00459 -0.00251 1.02961 D18 3.12039 -0.00007 0.00098 -0.00420 -0.00322 3.11716 D19 -3.11986 0.00000 0.00025 0.00674 0.00699 -3.11287 D20 -0.99262 0.00003 0.00048 0.00666 0.00714 -0.98548 D21 1.02830 -0.00001 0.00034 0.00595 0.00629 1.03459 D22 1.08948 -0.00005 -0.00059 0.00694 0.00635 1.09583 D23 -3.06647 -0.00002 -0.00036 0.00686 0.00650 -3.05996 D24 -1.04555 -0.00006 -0.00050 0.00615 0.00565 -1.03990 D25 -0.99541 0.00008 0.00040 0.00695 0.00735 -0.98806 D26 1.13183 0.00011 0.00063 0.00687 0.00750 1.13933 D27 -3.13044 0.00007 0.00049 0.00616 0.00665 -3.12379 D28 2.06917 -0.00025 0.00093 -0.00805 -0.00712 2.06205 D29 -2.09429 0.00008 0.00190 -0.00716 -0.00525 -2.09954 D30 -0.01411 -0.00011 0.00151 -0.00801 -0.00650 -0.02061 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02949 0.00000 0.00001 0.00005 0.00006 -1.02943 D33 1.02560 -0.00007 0.00031 -0.00155 -0.00125 1.02436 D34 1.02949 0.00000 -0.00001 -0.00005 -0.00006 1.02943 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08650 -0.00007 0.00030 -0.00160 -0.00130 -1.08781 D37 -1.02560 0.00007 -0.00031 0.00155 0.00125 -1.02436 D38 1.08650 0.00007 -0.00030 0.00160 0.00130 1.08781 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11986 0.00000 -0.00025 -0.00674 -0.00699 3.11287 D41 -1.08948 0.00005 0.00059 -0.00694 -0.00635 -1.09583 D42 0.99541 -0.00008 -0.00040 -0.00695 -0.00735 0.98806 D43 0.99262 -0.00003 -0.00048 -0.00666 -0.00714 0.98548 D44 3.06647 0.00002 0.00036 -0.00686 -0.00650 3.05996 D45 -1.13183 -0.00011 -0.00063 -0.00687 -0.00750 -1.13933 D46 -1.02830 0.00001 -0.00034 -0.00595 -0.00629 -1.03459 D47 1.04555 0.00006 0.00050 -0.00615 -0.00565 1.03990 D48 3.13044 -0.00007 -0.00049 -0.00616 -0.00665 3.12379 D49 -3.10579 0.00003 -0.00145 0.00507 0.00362 -3.10217 D50 -0.97024 -0.00003 -0.00136 0.00424 0.00288 -0.96736 D51 1.03806 0.00001 -0.00119 0.00436 0.00316 1.04122 D52 1.10722 -0.00002 -0.00233 0.00530 0.00297 1.11019 D53 -3.04041 -0.00008 -0.00224 0.00447 0.00223 -3.03818 D54 -1.03212 -0.00004 -0.00208 0.00459 0.00251 -1.02961 D55 -0.98105 0.00008 -0.00124 0.00492 0.00368 -0.97737 D56 1.15451 0.00003 -0.00114 0.00408 0.00294 1.15745 D57 -3.12039 0.00007 -0.00098 0.00420 0.00322 -3.11716 D58 2.09429 -0.00008 -0.00190 0.00716 0.00525 2.09954 D59 -2.06917 0.00025 -0.00093 0.00805 0.00712 -2.06205 D60 0.01411 0.00011 -0.00151 0.00801 0.00650 0.02061 D61 3.13931 0.00002 -0.00090 -0.00052 -0.00142 3.13789 D62 -1.05557 0.00000 -0.00084 -0.00081 -0.00165 -1.05722 D63 1.05388 -0.00001 -0.00094 -0.00088 -0.00181 1.05207 D64 1.02517 -0.00003 -0.00086 -0.00080 -0.00166 1.02351 D65 3.11348 -0.00004 -0.00079 -0.00110 -0.00189 3.11159 D66 -1.06025 -0.00006 -0.00089 -0.00116 -0.00205 -1.06230 D67 -1.02071 0.00003 -0.00123 0.00055 -0.00067 -1.02139 D68 1.06760 0.00002 -0.00116 0.00026 -0.00091 1.06669 D69 -3.10614 0.00001 -0.00126 0.00019 -0.00107 -3.10721 D70 0.03049 -0.00009 -0.00012 -0.00310 -0.00321 0.02727 D71 -3.11498 0.00003 0.00001 -0.00049 -0.00048 -3.11546 D72 3.12541 0.00007 0.00040 -0.00060 -0.00020 3.12521 D73 -1.06906 -0.00006 0.00056 -0.00272 -0.00216 -1.07122 D74 1.03494 0.00014 0.00031 0.00070 0.00100 1.03594 D75 -0.01213 -0.00006 0.00027 -0.00333 -0.00306 -0.01519 D76 2.07658 -0.00019 0.00043 -0.00545 -0.00501 2.07157 D77 -2.10261 0.00002 0.00018 -0.00203 -0.00185 -2.10445 D78 -0.03049 0.00009 0.00012 0.00310 0.00321 -0.02727 D79 3.11498 -0.00003 -0.00001 0.00049 0.00048 3.11546 D80 -3.12541 -0.00007 -0.00040 0.00060 0.00020 -3.12521 D81 -1.03494 -0.00014 -0.00031 -0.00070 -0.00100 -1.03594 D82 1.06906 0.00006 -0.00056 0.00272 0.00216 1.07122 D83 0.01213 0.00006 -0.00027 0.00333 0.00306 0.01519 D84 2.10261 -0.00002 -0.00018 0.00203 0.00185 2.10445 D85 -2.07658 0.00019 -0.00043 0.00545 0.00501 -2.07157 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.025998 0.001800 NO RMS Displacement 0.006965 0.001200 NO Predicted change in Energy=-2.807615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006723 -0.011236 -0.028082 2 6 0 0.014485 0.016325 1.502873 3 6 0 1.415338 0.049739 2.123450 4 6 0 1.372580 0.132356 3.653112 5 6 0 2.754266 0.208054 4.310954 6 6 0 2.711508 0.290671 5.840617 7 6 0 4.112361 0.324085 6.461193 8 6 0 4.120123 0.351646 7.992148 9 1 0 5.146387 0.371028 8.374200 10 1 0 3.606415 1.239891 8.374113 11 1 0 3.629877 -0.536067 8.411797 12 1 0 4.658591 -0.557807 6.101295 13 1 0 4.638850 1.204286 6.070345 14 8 0 2.033308 1.520657 6.196468 15 6 0 0.892860 1.603261 6.934404 16 6 0 0.268885 0.327278 7.474311 17 1 0 -0.615729 0.612071 8.044404 18 1 0 -0.029064 -0.351738 6.667900 19 1 0 0.959251 -0.215599 8.128653 20 8 0 0.418925 2.696047 7.133439 21 1 0 2.157893 -0.567874 6.236596 22 1 0 3.339753 -0.677641 4.036615 23 1 0 3.297640 1.087894 3.939023 24 1 0 0.787093 1.018051 3.927451 25 1 0 0.829206 -0.747483 4.025043 26 8 0 2.093538 -1.180247 1.767598 27 6 0 3.233986 -1.262851 1.029662 28 6 0 3.857961 0.013132 0.489755 29 1 0 4.742575 -0.271660 -0.080338 30 1 0 3.167595 0.556010 -0.164587 31 1 0 4.155910 0.692149 1.296166 32 8 0 3.707921 -2.355637 0.830627 33 1 0 1.968953 0.908284 1.727470 34 1 0 -0.531745 0.898218 1.862772 35 1 0 -0.512003 -0.863875 1.893721 36 1 0 -1.019541 -0.030617 -0.410134 37 1 0 0.496969 0.876478 -0.447731 38 1 0 0.520431 -0.899481 -0.410047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531223 0.000000 3 C 2.572354 1.532521 0.000000 4 C 3.929042 2.545862 1.532488 0.000000 5 C 5.140459 3.927910 2.569624 1.532169 0.000000 6 C 6.469052 5.115195 3.944038 2.569624 1.532488 7 C 7.686312 6.439894 5.115195 3.927910 2.545862 8 C 9.020856 7.686312 6.469052 5.140459 3.929042 9 H 9.857009 8.583552 7.286689 6.048740 4.717920 10 H 9.226049 7.849396 6.729641 5.338961 4.277862 11 H 9.199688 7.817252 6.692583 5.309168 4.258794 12 H 7.714135 6.560703 5.168274 4.155453 2.723658 13 H 7.754025 6.607404 5.225130 4.202447 2.763980 14 O 6.723003 5.326208 4.374353 2.971969 2.407876 15 C 7.201948 5.726381 5.082489 3.627750 3.506269 16 C 7.514601 5.984938 5.479334 3.982173 4.024693 17 H 8.120406 6.598766 6.284835 4.844269 5.045665 18 H 6.704730 5.178308 4.785343 3.359747 3.689916 19 H 8.214707 6.696816 6.028341 4.508036 4.239857 20 O 7.667248 6.248821 5.752893 4.426584 4.428357 21 H 6.647073 5.229113 4.225022 2.789522 2.160051 22 H 5.298580 4.237787 2.809387 2.161698 1.096591 23 H 5.270308 4.226369 2.813740 2.168099 1.098957 24 H 4.161088 2.734769 2.141668 1.096591 2.161698 25 H 4.200757 2.758354 2.143635 1.098957 2.168099 26 O 2.990962 2.413364 1.448948 2.407876 2.971969 27 C 3.619474 3.496484 2.495344 3.506269 3.627750 28 C 3.885973 3.974761 2.938827 4.024693 3.982173 29 H 4.743295 4.994429 4.003809 5.045665 4.844269 30 H 3.214267 3.607462 2.926060 4.239857 4.508036 31 H 4.411818 4.201293 2.933909 3.689916 3.359747 32 O 4.464579 4.440674 3.565552 4.428357 4.426584 33 H 2.788876 2.160087 1.095622 2.160051 2.789522 34 H 2.166190 1.098011 2.139859 2.723658 4.155453 35 H 2.165502 1.097591 2.145253 2.763980 4.202447 36 H 1.095242 2.175088 3.514845 4.717920 6.048740 37 H 1.097489 2.185751 2.852695 4.258794 5.309168 38 H 1.094884 2.180354 2.849646 4.277862 5.338961 6 7 8 9 10 6 C 0.000000 7 C 1.532521 0.000000 8 C 2.572354 1.531223 0.000000 9 H 3.514845 2.175088 1.095242 0.000000 10 H 2.849646 2.180354 1.094884 1.768173 0.000000 11 H 2.852695 2.185751 1.097489 1.767495 1.776513 12 H 2.139859 1.098011 2.166190 2.503354 3.082936 13 H 2.145253 1.097591 2.165502 2.501932 2.524784 14 O 1.448948 2.413364 2.990962 3.969310 2.701043 15 C 2.495344 3.496484 3.619474 4.656597 3.093248 16 C 2.938827 3.974761 3.885973 4.960014 3.575138 17 H 4.003809 4.994429 4.743295 5.776577 4.281281 18 H 2.933909 4.201293 4.411818 5.497194 4.319856 19 H 2.926060 3.607462 3.214267 4.235154 3.030871 20 O 3.565552 4.440674 4.464579 5.412402 3.717493 21 H 1.095622 2.160087 2.788876 3.792358 3.152017 22 H 2.141668 2.734769 4.161088 4.814383 4.749940 23 H 2.143635 2.758354 4.200757 4.858246 4.448423 24 H 2.809387 4.237787 5.298580 6.260643 5.269781 25 H 2.813740 4.226369 5.270308 6.229309 5.529644 26 O 4.374353 5.326208 6.723003 7.441339 7.196659 27 C 5.082489 5.726381 7.201948 7.763316 7.768100 28 C 5.479334 5.984938 7.514601 7.997037 7.983189 29 H 6.284835 6.598766 8.120406 8.488541 8.663335 30 H 6.028341 6.696816 8.214707 8.767025 8.577275 31 H 4.785343 5.178308 6.704730 7.154210 7.120344 32 O 5.752893 6.248821 7.667248 8.149195 8.357171 33 H 4.225022 5.229113 6.647073 7.386728 6.853401 34 H 5.168274 6.560703 7.714135 8.655507 7.722608 35 H 5.225130 6.607404 7.754025 8.691316 7.961324 36 H 7.286689 8.583552 9.857009 10.739856 10.008829 37 H 6.692583 7.817252 9.199688 9.984940 9.360858 38 H 6.729641 7.849396 9.226049 10.008829 9.553097 11 12 13 14 15 11 H 0.000000 12 H 2.529258 0.000000 13 H 3.086949 1.762475 0.000000 14 O 3.418601 3.349803 2.627707 0.000000 15 C 3.775007 4.420974 3.864999 1.360880 0.000000 16 C 3.594511 4.683809 4.672992 2.483994 1.519532 17 H 4.413430 5.741318 5.644309 3.355264 2.119056 18 H 4.057463 4.726268 4.956581 2.825153 2.177841 19 H 2.704646 4.232304 4.448837 2.810965 2.176900 20 O 4.731910 5.443129 4.600357 2.205831 1.207647 21 H 2.626642 2.504375 3.053413 2.092628 2.607887 22 H 4.387076 2.452875 3.060287 3.347279 4.425718 23 H 4.770046 3.039068 2.520897 2.623333 3.875677 24 H 5.532274 4.711413 4.411655 2.637063 3.065195 25 H 5.208845 4.360159 4.744054 3.362947 3.740913 26 O 6.849868 5.074234 5.538794 5.187813 5.990444 27 C 7.428382 5.314888 5.785230 5.990444 6.968603 28 C 7.944331 5.697048 5.759481 6.178071 7.270064 29 H 8.568802 6.188822 6.326142 7.067590 8.218408 30 H 8.657985 6.536431 6.438884 6.533007 7.527737 31 H 7.239988 4.990424 4.825795 5.404149 6.577791 32 O 7.796863 5.649416 6.402681 6.828048 7.800867 33 H 7.037404 5.339842 5.106518 4.511218 5.362194 34 H 7.890881 6.857453 6.673260 5.074234 5.314888 35 H 7.729680 6.673260 6.946421 5.538794 5.785230 36 H 9.984940 8.655507 8.691316 7.441339 7.763316 37 H 9.502718 7.890881 7.729680 6.849868 7.428382 38 H 9.360858 7.722608 7.961324 7.196659 7.768100 16 17 18 19 20 16 C 0.000000 17 H 1.090254 0.000000 18 H 1.095507 1.779850 0.000000 19 H 1.095210 1.781207 1.768927 0.000000 20 O 2.397868 2.498664 3.115512 3.124114 0.000000 21 H 2.429319 3.514743 2.239536 2.267316 3.805459 22 H 4.717822 5.776813 4.287050 4.756579 5.431696 23 H 4.717007 5.691662 4.537209 4.971937 4.591018 24 H 3.650469 4.368298 3.170567 4.381966 3.637249 25 H 3.656026 4.482353 2.806766 4.139980 4.657076 26 O 6.178071 7.067590 5.404149 6.533007 6.828048 27 C 7.270064 8.218408 6.577791 7.527737 7.800867 28 C 7.859019 8.800304 7.308322 8.173592 7.947549 29 H 8.800304 9.772606 8.265208 9.039038 8.918510 30 H 8.173592 9.039038 7.597731 8.616844 8.086788 31 H 7.308322 8.265208 6.889066 7.597731 7.214875 32 O 7.947549 8.918510 7.214875 8.086788 8.721379 33 H 6.021128 6.831689 5.476091 6.577063 5.901117 34 H 5.697048 6.188822 4.990424 6.536431 5.649416 35 H 5.759481 6.326142 4.825795 6.438884 6.402681 36 H 7.997037 8.488541 7.154210 8.767025 8.149195 37 H 7.944331 8.568802 7.239988 8.657985 7.796863 38 H 7.983189 8.663335 7.120344 8.577275 8.357171 21 22 23 24 25 21 H 0.000000 22 H 2.499752 0.000000 23 H 3.052774 1.768731 0.000000 24 H 3.118718 3.066489 2.511545 0.000000 25 H 2.586240 2.511545 3.077202 1.768731 0.000000 26 O 4.511218 2.637063 3.362947 3.347279 2.623333 27 C 5.362194 3.065195 3.740913 4.425718 3.875677 28 C 6.021128 3.650469 3.656026 4.717822 4.717007 29 H 6.831689 4.368298 4.482353 5.776813 5.691662 30 H 6.577063 4.381966 4.139980 4.756579 4.971937 31 H 5.476091 3.170567 2.806766 4.287050 4.537209 32 O 5.901117 3.637249 4.657076 5.431696 4.591018 33 H 4.748364 3.118718 2.586240 2.499752 3.052774 34 H 5.339842 4.711413 4.360159 2.452875 3.039068 35 H 5.106518 4.411655 4.744054 3.060287 2.520897 36 H 7.386728 6.260643 6.229309 4.814383 4.858246 37 H 7.037404 5.532274 5.208845 4.387076 4.770046 38 H 6.853401 5.269781 5.529644 4.749940 4.448423 26 27 28 29 30 26 O 0.000000 27 C 1.360880 0.000000 28 C 2.483994 1.519532 0.000000 29 H 3.355264 2.119056 1.090254 0.000000 30 H 2.810965 2.176900 1.095210 1.781207 0.000000 31 H 2.825153 2.177841 1.095507 1.779850 1.768927 32 O 2.205831 1.207647 2.397868 2.498664 3.124114 33 H 2.092628 2.607887 2.429319 3.514743 2.267316 34 H 3.349803 4.420974 4.683809 5.741318 4.232304 35 H 2.627707 3.864999 4.672992 5.644309 4.448837 36 H 3.969310 4.656597 4.960014 5.776577 4.235154 37 H 3.418601 3.775007 3.594511 4.413430 2.704646 38 H 2.701043 3.093248 3.575138 4.281281 3.030871 31 32 33 34 35 31 H 0.000000 32 O 3.115512 0.000000 33 H 2.239536 3.805459 0.000000 34 H 4.726268 5.443129 2.504375 0.000000 35 H 4.956581 4.600357 3.053413 1.762475 0.000000 36 H 5.497194 5.412402 3.792358 2.503354 2.501932 37 H 4.057463 4.731910 2.626642 2.529258 3.086949 38 H 4.319856 3.717493 3.152017 3.082936 2.524784 36 37 38 36 H 0.000000 37 H 1.767495 0.000000 38 H 1.768173 1.776513 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056700 -0.181441 -4.010115 2 6 0 -2.048938 -0.153880 -2.479160 3 6 0 -0.648085 -0.120466 -1.858583 4 6 0 -0.690843 -0.037849 -0.328921 5 6 0 0.690843 0.037849 0.328921 6 6 0 0.648085 0.120466 1.858583 7 6 0 2.048938 0.153880 2.479160 8 6 0 2.056700 0.181441 4.010115 9 1 0 3.082964 0.200823 4.392167 10 1 0 1.542992 1.069686 4.392080 11 1 0 1.566454 -0.706272 4.429764 12 1 0 2.595168 -0.728012 2.119261 13 1 0 2.575426 1.034081 2.088312 14 8 0 -0.030115 1.350452 2.214435 15 6 0 -1.170563 1.433056 2.952371 16 6 0 -1.794538 0.157073 3.492278 17 1 0 -2.679152 0.441866 4.062371 18 1 0 -2.092487 -0.521943 2.685867 19 1 0 -1.104172 -0.385805 4.146620 20 8 0 -1.644498 2.525842 3.151406 21 1 0 0.094470 -0.738079 2.254563 22 1 0 1.276330 -0.847846 0.054582 23 1 0 1.234217 0.917688 -0.043010 24 1 0 -1.276330 0.847846 -0.054582 25 1 0 -1.234217 -0.917688 0.043010 26 8 0 0.030115 -1.350452 -2.214435 27 6 0 1.170563 -1.433056 -2.952371 28 6 0 1.794538 -0.157073 -3.492278 29 1 0 2.679152 -0.441866 -4.062371 30 1 0 1.104172 0.385805 -4.146620 31 1 0 2.092487 0.521943 -2.685867 32 8 0 1.644498 -2.525842 -3.151406 33 1 0 -0.094470 0.738079 -2.254563 34 1 0 -2.595168 0.728012 -2.119261 35 1 0 -2.575426 -1.034081 -2.088312 36 1 0 -3.082964 -0.200823 -4.392167 37 1 0 -1.566454 0.706272 -4.429764 38 1 0 -1.542992 -1.069686 -4.392080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7408690 0.2411632 0.1991102 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1168.1726470067 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.70D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000083 0.000173 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.449450184 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007309 0.000009340 0.000030962 2 6 -0.000000646 0.000087949 0.000117862 3 6 -0.000299287 0.000183332 -0.000126359 4 6 -0.000046021 0.000004034 -0.000037424 5 6 0.000046021 -0.000004034 0.000037424 6 6 0.000299287 -0.000183332 0.000126359 7 6 0.000000646 -0.000087949 -0.000117862 8 6 0.000007309 -0.000009340 -0.000030962 9 1 -0.000102320 0.000023043 -0.000042835 10 1 0.000057642 -0.000046486 0.000043296 11 1 0.000030867 0.000066983 -0.000022735 12 1 -0.000003735 0.000067414 0.000069307 13 1 -0.000047893 -0.000070483 0.000024492 14 8 -0.000342692 0.000128610 -0.000205297 15 6 0.000269602 -0.000347387 0.000027324 16 6 0.000264230 0.000029881 -0.000080472 17 1 0.000032447 -0.000043060 -0.000021618 18 1 -0.000079067 0.000109678 0.000063922 19 1 -0.000140181 0.000088889 -0.000022079 20 8 -0.000149539 0.000157398 0.000075920 21 1 -0.000038101 0.000081784 -0.000091578 22 1 0.000003612 0.000045871 -0.000007631 23 1 -0.000021828 -0.000059820 0.000014079 24 1 -0.000003612 -0.000045871 0.000007631 25 1 0.000021828 0.000059820 -0.000014079 26 8 0.000342692 -0.000128610 0.000205297 27 6 -0.000269602 0.000347387 -0.000027324 28 6 -0.000264230 -0.000029881 0.000080472 29 1 -0.000032447 0.000043060 0.000021618 30 1 0.000140181 -0.000088889 0.000022079 31 1 0.000079067 -0.000109678 -0.000063922 32 8 0.000149539 -0.000157398 -0.000075920 33 1 0.000038101 -0.000081784 0.000091578 34 1 0.000003735 -0.000067414 -0.000069307 35 1 0.000047893 0.000070483 -0.000024492 36 1 0.000102320 -0.000023043 0.000042835 37 1 -0.000030867 -0.000066983 0.000022735 38 1 -0.000057642 0.000046486 -0.000043296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347387 RMS 0.000117417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212737 RMS 0.000067946 Search for a local minimum. Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.03D-05 DEPred=-2.81D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 4.2426D-01 1.1715D-01 Trust test= 1.08D+00 RLast= 3.90D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00249 0.00301 Eigenvalues --- 0.00301 0.00468 0.00751 0.00773 0.01060 Eigenvalues --- 0.01154 0.01417 0.01946 0.02005 0.03327 Eigenvalues --- 0.03334 0.03436 0.03439 0.03954 0.04214 Eigenvalues --- 0.04724 0.04732 0.04818 0.04830 0.04884 Eigenvalues --- 0.04955 0.05170 0.05408 0.05409 0.05510 Eigenvalues --- 0.05512 0.06551 0.07150 0.07292 0.07326 Eigenvalues --- 0.07591 0.07638 0.08471 0.08510 0.08534 Eigenvalues --- 0.08552 0.12291 0.12330 0.12337 0.12354 Eigenvalues --- 0.15161 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16114 0.16374 0.16467 0.16529 0.19401 Eigenvalues --- 0.19463 0.21177 0.21951 0.21968 0.22248 Eigenvalues --- 0.23643 0.25000 0.25000 0.25000 0.27188 Eigenvalues --- 0.27298 0.28189 0.28253 0.28289 0.28945 Eigenvalues --- 0.28956 0.30101 0.31446 0.31931 0.31937 Eigenvalues --- 0.31967 0.31982 0.32011 0.32011 0.32047 Eigenvalues --- 0.32074 0.32113 0.32132 0.32144 0.32161 Eigenvalues --- 0.32171 0.32187 0.32190 0.32196 0.32201 Eigenvalues --- 0.32219 0.32249 0.32319 0.32432 0.32538 Eigenvalues --- 0.34694 0.35048 0.42260 0.42343 0.49774 Eigenvalues --- 0.56845 0.91713 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.17169703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08530 -0.08517 -0.00514 0.00501 Iteration 1 RMS(Cart)= 0.00356408 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 3.77D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89359 -0.00004 0.00004 -0.00011 -0.00006 2.89353 R2 2.06971 -0.00011 0.00006 -0.00022 -0.00017 2.06954 R3 2.07395 -0.00007 0.00004 -0.00013 -0.00009 2.07386 R4 2.06903 -0.00005 0.00006 -0.00001 0.00005 2.06908 R5 2.89604 -0.00010 0.00001 -0.00043 -0.00043 2.89562 R6 2.07494 -0.00008 0.00006 -0.00009 -0.00003 2.07491 R7 2.07415 -0.00009 0.00004 -0.00016 -0.00012 2.07402 R8 2.89598 -0.00020 0.00003 -0.00079 -0.00076 2.89522 R9 2.73812 0.00013 0.00006 0.00104 0.00109 2.73921 R10 2.07043 -0.00008 0.00005 -0.00027 -0.00022 2.07021 R11 2.89538 -0.00005 0.00006 -0.00012 -0.00006 2.89532 R12 2.07226 -0.00003 0.00004 0.00002 0.00006 2.07232 R13 2.07673 -0.00006 0.00005 -0.00009 -0.00004 2.07668 R14 2.89598 -0.00020 0.00003 -0.00079 -0.00076 2.89522 R15 2.07226 -0.00003 0.00004 0.00002 0.00006 2.07232 R16 2.07673 -0.00006 0.00005 -0.00009 -0.00004 2.07668 R17 2.89604 -0.00010 0.00001 -0.00043 -0.00043 2.89562 R18 2.73812 0.00013 0.00006 0.00104 0.00109 2.73921 R19 2.07043 -0.00008 0.00005 -0.00027 -0.00022 2.07021 R20 2.89359 -0.00004 0.00004 -0.00011 -0.00006 2.89353 R21 2.07494 -0.00008 0.00006 -0.00009 -0.00003 2.07491 R22 2.07415 -0.00009 0.00004 -0.00016 -0.00012 2.07402 R23 2.06971 -0.00011 0.00006 -0.00022 -0.00017 2.06954 R24 2.06903 -0.00005 0.00006 -0.00001 0.00005 2.06908 R25 2.07395 -0.00007 0.00004 -0.00013 -0.00009 2.07386 R26 2.57169 -0.00013 -0.00017 -0.00048 -0.00066 2.57103 R27 2.87150 -0.00019 -0.00002 -0.00040 -0.00042 2.87108 R28 2.28212 0.00021 0.00008 0.00039 0.00046 2.28258 R29 2.06028 -0.00005 0.00003 -0.00005 -0.00002 2.06026 R30 2.07021 -0.00009 0.00009 -0.00012 -0.00003 2.07018 R31 2.06965 -0.00015 0.00007 -0.00033 -0.00026 2.06939 R32 2.57169 -0.00013 -0.00017 -0.00048 -0.00066 2.57103 R33 2.87150 -0.00019 -0.00002 -0.00040 -0.00042 2.87108 R34 2.28212 0.00021 0.00008 0.00039 0.00046 2.28258 R35 2.06028 -0.00005 0.00003 -0.00005 -0.00002 2.06026 R36 2.06965 -0.00015 0.00007 -0.00033 -0.00026 2.06939 R37 2.07021 -0.00009 0.00009 -0.00012 -0.00003 2.07018 A1 1.93247 -0.00002 0.00006 -0.00019 -0.00013 1.93233 A2 1.94495 0.00000 -0.00002 0.00004 0.00002 1.94497 A3 1.94016 0.00009 0.00005 0.00067 0.00072 1.94088 A4 1.87496 0.00001 0.00000 0.00002 0.00002 1.87498 A5 1.87925 -0.00005 -0.00007 -0.00047 -0.00054 1.87871 A6 1.88938 -0.00004 -0.00003 -0.00010 -0.00013 1.88925 A7 1.99313 -0.00002 0.00007 0.00014 0.00021 1.99334 A8 1.91734 -0.00003 -0.00010 -0.00037 -0.00047 1.91687 A9 1.91683 0.00001 -0.00002 -0.00012 -0.00014 1.91669 A10 1.88020 0.00005 0.00004 0.00058 0.00062 1.88082 A11 1.88783 -0.00001 0.00002 -0.00017 -0.00015 1.88768 A12 1.86372 0.00000 -0.00001 -0.00006 -0.00007 1.86365 A13 1.96045 0.00004 0.00015 0.00044 0.00058 1.96103 A14 1.88587 0.00010 -0.00002 0.00066 0.00063 1.88651 A15 1.90987 0.00001 0.00000 0.00081 0.00081 1.91068 A16 1.87965 -0.00013 -0.00003 -0.00123 -0.00126 1.87839 A17 1.90986 -0.00001 -0.00005 -0.00025 -0.00030 1.90956 A18 1.91763 -0.00002 -0.00004 -0.00047 -0.00051 1.91712 A19 1.98894 -0.00015 0.00008 -0.00065 -0.00057 1.98837 A20 1.88405 0.00005 -0.00003 0.00045 0.00042 1.88447 A21 1.88436 0.00005 0.00006 0.00012 0.00018 1.88454 A22 1.91151 0.00006 -0.00002 0.00042 0.00041 1.91191 A23 1.91785 0.00003 -0.00002 -0.00012 -0.00014 1.91771 A24 1.87337 -0.00003 -0.00007 -0.00021 -0.00028 1.87309 A25 1.98894 -0.00015 0.00008 -0.00065 -0.00057 1.98837 A26 1.91151 0.00006 -0.00002 0.00042 0.00041 1.91191 A27 1.91785 0.00003 -0.00002 -0.00012 -0.00014 1.91771 A28 1.88405 0.00005 -0.00003 0.00045 0.00042 1.88447 A29 1.88436 0.00005 0.00006 0.00012 0.00018 1.88454 A30 1.87337 -0.00003 -0.00007 -0.00021 -0.00028 1.87309 A31 1.96045 0.00004 0.00015 0.00044 0.00058 1.96103 A32 1.87965 -0.00013 -0.00003 -0.00123 -0.00126 1.87839 A33 1.90986 -0.00001 -0.00005 -0.00025 -0.00030 1.90956 A34 1.88587 0.00010 -0.00002 0.00066 0.00063 1.88651 A35 1.90987 0.00001 0.00000 0.00081 0.00081 1.91068 A36 1.91763 -0.00002 -0.00004 -0.00047 -0.00051 1.91712 A37 1.99313 -0.00002 0.00007 0.00014 0.00021 1.99334 A38 1.88020 0.00005 0.00004 0.00058 0.00062 1.88082 A39 1.88783 -0.00001 0.00002 -0.00017 -0.00015 1.88768 A40 1.91734 -0.00003 -0.00010 -0.00037 -0.00047 1.91687 A41 1.91683 0.00001 -0.00002 -0.00012 -0.00014 1.91669 A42 1.86372 0.00000 -0.00001 -0.00006 -0.00007 1.86365 A43 1.93247 -0.00002 0.00006 -0.00019 -0.00013 1.93233 A44 1.94016 0.00009 0.00005 0.00067 0.00072 1.94088 A45 1.94495 0.00000 -0.00002 0.00004 0.00002 1.94497 A46 1.87925 -0.00005 -0.00007 -0.00047 -0.00054 1.87871 A47 1.87496 0.00001 0.00000 0.00002 0.00002 1.87498 A48 1.88938 -0.00004 -0.00003 -0.00010 -0.00013 1.88925 A49 2.18578 -0.00013 -0.00046 -0.00056 -0.00102 2.18477 A50 2.07810 0.00003 -0.00007 0.00054 0.00047 2.07856 A51 2.06369 0.00009 -0.00007 0.00022 0.00015 2.06384 A52 2.14140 -0.00012 0.00014 -0.00076 -0.00062 2.14078 A53 1.87510 0.00001 0.00009 -0.00011 -0.00002 1.87508 A54 1.95046 -0.00001 -0.00001 -0.00008 -0.00009 1.95037 A55 1.94946 0.00007 0.00004 0.00076 0.00080 1.95025 A56 1.90302 -0.00006 -0.00016 -0.00096 -0.00113 1.90189 A57 1.90554 -0.00006 -0.00014 -0.00064 -0.00077 1.90476 A58 1.87968 0.00004 0.00017 0.00096 0.00113 1.88081 A59 2.18578 -0.00013 -0.00046 -0.00056 -0.00102 2.18477 A60 2.07810 0.00003 -0.00007 0.00054 0.00047 2.07856 A61 2.06369 0.00009 -0.00007 0.00022 0.00015 2.06384 A62 2.14140 -0.00012 0.00014 -0.00076 -0.00062 2.14078 A63 1.87510 0.00001 0.00009 -0.00011 -0.00002 1.87508 A64 1.94946 0.00007 0.00004 0.00076 0.00080 1.95025 A65 1.95046 -0.00001 -0.00001 -0.00008 -0.00009 1.95037 A66 1.90554 -0.00006 -0.00014 -0.00064 -0.00077 1.90476 A67 1.90302 -0.00006 -0.00016 -0.00096 -0.00113 1.90189 A68 1.87968 0.00004 0.00017 0.00096 0.00113 1.88081 D1 -3.13789 -0.00002 0.00010 -0.00025 -0.00015 -3.13804 D2 -1.02351 0.00001 0.00012 0.00033 0.00045 -1.02307 D3 1.02139 0.00000 0.00003 -0.00003 0.00000 1.02139 D4 -1.05207 -0.00002 0.00013 -0.00033 -0.00020 -1.05227 D5 1.06230 0.00001 0.00015 0.00025 0.00039 1.06270 D6 3.10721 0.00000 0.00006 -0.00011 -0.00005 3.10716 D7 1.05722 -0.00001 0.00012 0.00003 0.00014 1.05736 D8 -3.11159 0.00002 0.00014 0.00060 0.00074 -3.11085 D9 -1.06669 0.00001 0.00005 0.00024 0.00030 -1.06639 D10 3.10217 0.00003 -0.00029 0.00229 0.00200 3.10417 D11 -1.11019 -0.00003 -0.00026 0.00146 0.00120 -1.10899 D12 0.97737 0.00001 -0.00033 0.00175 0.00142 0.97879 D13 0.96736 0.00005 -0.00024 0.00224 0.00201 0.96937 D14 3.03818 -0.00002 -0.00020 0.00141 0.00121 3.03940 D15 -1.15745 0.00002 -0.00027 0.00170 0.00143 -1.15601 D16 -1.04122 0.00003 -0.00025 0.00210 0.00185 -1.03937 D17 1.02961 -0.00004 -0.00021 0.00127 0.00105 1.03066 D18 3.11716 0.00000 -0.00028 0.00156 0.00128 3.11844 D19 -3.11287 -0.00001 0.00054 -0.00311 -0.00257 -3.11544 D20 -0.98548 0.00001 0.00055 -0.00267 -0.00212 -0.98760 D21 1.03459 0.00002 0.00048 -0.00262 -0.00214 1.03245 D22 1.09583 -0.00007 0.00050 -0.00338 -0.00288 1.09295 D23 -3.05996 -0.00006 0.00051 -0.00294 -0.00243 -3.06240 D24 -1.03990 -0.00005 0.00044 -0.00289 -0.00245 -1.04234 D25 -0.98806 0.00002 0.00060 -0.00196 -0.00136 -0.98942 D26 1.13933 0.00004 0.00061 -0.00152 -0.00091 1.13842 D27 -3.12379 0.00005 0.00054 -0.00147 -0.00093 -3.12471 D28 2.06205 -0.00005 -0.00062 -0.00554 -0.00616 2.05588 D29 -2.09954 -0.00002 -0.00047 -0.00535 -0.00583 -2.10537 D30 -0.02061 -0.00011 -0.00058 -0.00665 -0.00723 -0.02783 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02943 0.00001 0.00000 0.00045 0.00045 -1.02898 D33 1.02436 0.00002 -0.00011 0.00038 0.00027 1.02463 D34 1.02943 -0.00001 0.00000 -0.00045 -0.00045 1.02898 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -1.08781 0.00001 -0.00011 -0.00007 -0.00018 -1.08799 D37 -1.02436 -0.00002 0.00011 -0.00038 -0.00027 -1.02463 D38 1.08781 -0.00001 0.00011 0.00007 0.00018 1.08799 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11287 0.00001 -0.00054 0.00311 0.00257 3.11544 D41 -1.09583 0.00007 -0.00050 0.00338 0.00288 -1.09295 D42 0.98806 -0.00002 -0.00060 0.00196 0.00136 0.98942 D43 0.98548 -0.00001 -0.00055 0.00267 0.00212 0.98760 D44 3.05996 0.00006 -0.00051 0.00294 0.00243 3.06240 D45 -1.13933 -0.00004 -0.00061 0.00152 0.00091 -1.13842 D46 -1.03459 -0.00002 -0.00048 0.00262 0.00214 -1.03245 D47 1.03990 0.00005 -0.00044 0.00289 0.00245 1.04234 D48 3.12379 -0.00005 -0.00054 0.00147 0.00093 3.12471 D49 -3.10217 -0.00003 0.00029 -0.00229 -0.00200 -3.10417 D50 -0.96736 -0.00005 0.00024 -0.00224 -0.00201 -0.96937 D51 1.04122 -0.00003 0.00025 -0.00210 -0.00185 1.03937 D52 1.11019 0.00003 0.00026 -0.00146 -0.00120 1.10899 D53 -3.03818 0.00002 0.00020 -0.00141 -0.00121 -3.03940 D54 -1.02961 0.00004 0.00021 -0.00127 -0.00105 -1.03066 D55 -0.97737 -0.00001 0.00033 -0.00175 -0.00142 -0.97879 D56 1.15745 -0.00002 0.00027 -0.00170 -0.00143 1.15601 D57 -3.11716 0.00000 0.00028 -0.00156 -0.00128 -3.11844 D58 2.09954 0.00002 0.00047 0.00535 0.00583 2.10537 D59 -2.06205 0.00005 0.00062 0.00554 0.00616 -2.05588 D60 0.02061 0.00011 0.00058 0.00665 0.00723 0.02783 D61 3.13789 0.00002 -0.00010 0.00025 0.00015 3.13804 D62 -1.05722 0.00001 -0.00012 -0.00003 -0.00014 -1.05736 D63 1.05207 0.00002 -0.00013 0.00033 0.00020 1.05227 D64 1.02351 -0.00001 -0.00012 -0.00033 -0.00045 1.02307 D65 3.11159 -0.00002 -0.00014 -0.00060 -0.00074 3.11085 D66 -1.06230 -0.00001 -0.00015 -0.00025 -0.00039 -1.06270 D67 -1.02139 0.00000 -0.00003 0.00003 0.00000 -1.02139 D68 1.06669 -0.00001 -0.00005 -0.00024 -0.00030 1.06639 D69 -3.10721 0.00000 -0.00006 0.00011 0.00005 -3.10716 D70 0.02727 -0.00007 -0.00038 -0.00394 -0.00432 0.02295 D71 -3.11546 -0.00005 0.00012 -0.00314 -0.00302 -3.11848 D72 3.12521 0.00002 0.00013 -0.00123 -0.00110 3.12410 D73 -1.07122 -0.00006 -0.00002 -0.00253 -0.00255 -1.07377 D74 1.03594 0.00004 0.00022 -0.00083 -0.00061 1.03534 D75 -0.01519 0.00000 -0.00040 -0.00207 -0.00246 -0.01765 D76 2.07157 -0.00008 -0.00054 -0.00337 -0.00391 2.06766 D77 -2.10445 0.00002 -0.00030 -0.00166 -0.00197 -2.10642 D78 -0.02727 0.00007 0.00038 0.00394 0.00432 -0.02295 D79 3.11546 0.00005 -0.00012 0.00314 0.00302 3.11848 D80 -3.12521 -0.00002 -0.00013 0.00123 0.00110 -3.12410 D81 -1.03594 -0.00004 -0.00022 0.00083 0.00061 -1.03534 D82 1.07122 0.00006 0.00002 0.00253 0.00255 1.07377 D83 0.01519 0.00000 0.00040 0.00207 0.00246 0.01765 D84 2.10445 -0.00002 0.00030 0.00166 0.00197 2.10642 D85 -2.07157 0.00008 0.00054 0.00337 0.00391 -2.06766 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.014657 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-4.265803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009772 -0.013115 -0.029053 2 6 0 0.016121 0.017511 1.501817 3 6 0 1.416078 0.051189 2.123840 4 6 0 1.372530 0.134052 3.653064 5 6 0 2.754316 0.206358 4.311002 6 6 0 2.710768 0.289221 5.840226 7 6 0 4.110725 0.322900 6.462249 8 6 0 4.117074 0.353526 7.993119 9 1 0 5.142958 0.373108 8.375924 10 1 0 3.603892 1.242759 8.373565 11 1 0 3.626020 -0.533055 8.414089 12 1 0 4.657283 -0.559892 6.105120 13 1 0 4.638055 1.202022 6.070291 14 8 0 2.031417 1.519887 6.193881 15 6 0 0.893926 1.601990 6.935784 16 6 0 0.271902 0.326291 7.477981 17 1 0 -0.609978 0.611310 8.052160 18 1 0 -0.031301 -0.351596 6.672600 19 1 0 0.964104 -0.217428 8.129446 20 8 0 0.419381 2.694621 7.135702 21 1 0 2.155966 -0.568663 6.235653 22 1 0 3.338126 -0.680490 4.036680 23 1 0 3.299691 1.084958 3.939135 24 1 0 0.788720 1.020900 3.927386 25 1 0 0.827155 -0.744548 4.024931 26 8 0 2.095429 -1.179476 1.770185 27 6 0 3.232920 -1.261580 1.028282 28 6 0 3.854945 0.014119 0.486085 29 1 0 4.736824 -0.270900 -0.088094 30 1 0 3.162742 0.557839 -0.165380 31 1 0 4.158147 0.692006 1.291466 32 8 0 3.707465 -2.354211 0.828364 33 1 0 1.970880 0.909073 1.728413 34 1 0 -0.530437 0.900302 1.858946 35 1 0 -0.511209 -0.861612 1.893775 36 1 0 -1.016112 -0.032698 -0.411858 37 1 0 0.500826 0.873466 -0.450023 38 1 0 0.522954 -0.902349 -0.409499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531189 0.000000 3 C 2.572310 1.532295 0.000000 4 C 3.928963 2.545838 1.532087 0.000000 5 C 5.139724 3.927454 2.568781 1.532137 0.000000 6 C 6.468015 5.114367 3.942640 2.568781 1.532087 7 C 7.685553 6.439327 5.114367 3.927454 2.545838 8 C 9.019955 7.685553 6.468015 5.139724 3.928963 9 H 9.856084 8.582788 7.285727 6.048031 4.717733 10 H 9.224906 7.848201 6.727959 5.337727 4.277888 11 H 9.199686 7.817545 6.692714 5.309483 4.259334 12 H 7.715335 6.562331 5.170051 4.157372 2.725304 13 H 7.752391 6.605778 5.223029 4.200857 2.763136 14 O 6.720271 5.322971 4.370463 2.968235 2.406901 15 C 7.204113 5.727924 5.082561 3.627692 3.506896 16 C 7.519273 5.989600 5.481938 3.984762 4.025733 17 H 8.128960 6.606935 6.289962 4.848727 5.047645 18 H 6.710321 5.184157 4.790445 3.365144 3.694336 19 H 8.216666 6.699205 6.028578 4.508697 4.238511 20 O 7.670288 6.250616 5.753251 4.426485 4.429707 21 H 6.645398 5.227977 4.223584 2.788789 2.159389 22 H 5.296556 4.236561 2.808661 2.161991 1.096625 23 H 5.270280 4.226322 2.812823 2.167950 1.098934 24 H 4.162855 2.736254 2.141658 1.096625 2.161991 25 H 4.199749 2.757646 2.143402 1.098934 2.167950 26 O 2.991257 2.414192 1.449526 2.406901 2.968235 27 C 3.614596 3.494009 2.494899 3.506896 3.627692 28 C 3.879621 3.970930 2.937973 4.025733 3.984762 29 H 4.734444 4.989593 4.002967 5.047645 4.848727 30 H 3.207147 3.601767 2.923706 4.238511 4.508697 31 H 4.410213 4.201853 2.936398 3.694336 3.365144 32 O 4.459689 4.438989 3.565762 4.429707 4.426485 33 H 2.790172 2.160396 1.095505 2.159389 2.788789 34 H 2.165801 1.097993 2.140113 2.725304 4.157372 35 H 2.165325 1.097526 2.144894 2.763136 4.200857 36 H 1.095153 2.174897 3.514591 4.717733 6.048031 37 H 1.097441 2.185698 2.852822 4.259334 5.309483 38 H 1.094911 2.180859 2.850388 4.277888 5.337727 6 7 8 9 10 6 C 0.000000 7 C 1.532295 0.000000 8 C 2.572310 1.531189 0.000000 9 H 3.514591 2.174897 1.095153 0.000000 10 H 2.850388 2.180859 1.094911 1.767773 0.000000 11 H 2.852822 2.185698 1.097441 1.767396 1.776415 12 H 2.140113 1.097993 2.165801 2.502583 3.083022 13 H 2.144894 1.097526 2.165325 2.501593 2.525118 14 O 1.449526 2.414192 2.991257 3.969647 2.701944 15 C 2.494899 3.494009 3.614596 4.651712 3.088718 16 C 2.937973 3.970930 3.879621 4.953351 3.569894 17 H 4.002967 4.989593 4.734444 5.766961 4.273024 18 H 2.936398 4.201853 4.410213 5.495404 4.318551 19 H 2.923706 3.601767 3.207147 4.227565 3.026586 20 O 3.565762 4.438989 4.459689 5.407379 3.712320 21 H 1.095505 2.160396 2.790172 3.793390 3.154109 22 H 2.141658 2.736254 4.162855 4.816278 4.751641 23 H 2.143402 2.757646 4.199749 4.856898 4.447651 24 H 2.808661 4.236561 5.296556 6.258475 5.267154 25 H 2.812823 4.226322 5.270280 6.229483 5.529039 26 O 4.370463 5.322971 6.720271 7.438665 7.193560 27 C 5.082561 5.727924 7.204113 7.765841 7.769331 28 C 5.481938 5.989600 7.519273 8.002338 7.986546 29 H 6.289962 6.606935 8.128960 8.498193 8.670315 30 H 6.028578 6.699205 8.216666 8.769793 8.577722 31 H 4.790445 5.184157 6.710321 7.159685 7.125072 32 O 5.753251 6.250616 7.670288 8.152580 8.359364 33 H 4.223584 5.227977 6.645398 7.385035 6.850994 34 H 5.170051 6.562331 7.715335 8.656578 7.723355 35 H 5.223029 6.605778 7.752391 8.689787 7.959279 36 H 7.285727 8.582788 9.856084 10.738898 10.007741 37 H 6.692714 7.817545 9.199686 9.984843 9.360614 38 H 6.727959 7.848201 9.224906 10.007741 9.551747 11 12 13 14 15 11 H 0.000000 12 H 2.528944 0.000000 13 H 3.086761 1.762363 0.000000 14 O 3.418575 3.350900 2.628854 0.000000 15 C 3.769369 4.418890 3.863619 1.360532 0.000000 16 C 3.586766 4.679919 4.670310 2.483843 1.519309 17 H 4.402755 5.736438 5.640798 3.354949 2.118837 18 H 4.054838 4.727392 4.957761 2.826026 2.177570 19 H 2.695634 4.225488 4.444421 2.811376 2.177163 20 O 4.725961 5.441853 4.600018 2.205831 1.207892 21 H 2.628290 2.504736 3.053430 2.092677 2.606657 22 H 4.389343 2.456250 3.060922 3.347038 4.425905 23 H 4.769661 3.039750 2.519275 2.623272 3.877490 24 H 5.531324 4.712452 4.409334 2.632542 3.065809 25 H 5.209903 4.362473 4.742952 3.358907 3.739487 26 O 6.848505 5.073326 5.534202 5.182638 5.988620 27 C 7.432053 5.319348 5.784945 5.988620 6.969182 28 C 7.950160 5.704980 5.762615 6.178310 7.272384 29 H 8.578445 6.200463 6.332848 7.070314 8.222556 30 H 8.660945 6.542335 6.440118 6.530362 7.527570 31 H 7.246771 4.998765 4.829865 5.407590 6.583428 32 O 7.801696 5.653838 6.402389 6.826898 7.801801 33 H 7.036866 5.341366 5.104072 4.507456 5.362525 34 H 7.893070 6.861094 6.673813 5.073326 5.319348 35 H 7.729108 6.673813 6.943832 5.534202 5.784945 36 H 9.984843 8.656578 8.689787 7.438665 7.765841 37 H 9.503558 7.893070 7.729108 6.848505 7.432053 38 H 9.360614 7.723355 7.959279 7.193560 7.769331 16 17 18 19 20 16 C 0.000000 17 H 1.090243 0.000000 18 H 1.095491 1.779112 0.000000 19 H 1.095072 1.780594 1.769529 0.000000 20 O 2.397476 2.497931 3.114003 3.124785 0.000000 21 H 2.427761 3.513187 2.241022 2.265029 3.804581 22 H 4.717828 5.777573 4.290604 4.754066 5.432714 23 H 4.718741 5.694456 4.542139 4.970904 4.594044 24 H 3.654628 4.374686 3.176850 4.384236 3.637450 25 H 3.657671 4.485786 2.810963 4.140490 4.655218 26 O 6.178310 7.070314 5.407590 6.530362 6.826898 27 C 7.272384 8.222556 6.583428 7.527570 7.801801 28 C 7.862713 8.805547 7.315027 8.175056 7.950194 29 H 8.805547 9.779076 8.273361 9.042358 8.922884 30 H 8.175056 9.042358 7.601773 8.616217 8.086883 31 H 7.315027 8.273361 6.899071 7.601773 7.221075 32 O 7.950194 8.922884 7.221075 8.086883 8.722655 33 H 6.023595 6.836612 5.481149 6.576917 5.902042 34 H 5.704980 6.200463 4.998765 6.542335 5.653838 35 H 5.762615 6.332848 4.829865 6.440118 6.402389 36 H 8.002338 8.498193 7.159685 8.769793 8.152580 37 H 7.950160 8.578445 7.246771 8.660945 7.801696 38 H 7.986546 8.670315 7.125072 8.577722 8.359364 21 22 23 24 25 21 H 0.000000 22 H 2.499098 0.000000 23 H 3.052304 1.768558 0.000000 24 H 3.118360 3.066944 2.511815 0.000000 25 H 2.585337 2.511815 3.076993 1.768558 0.000000 26 O 4.507456 2.632542 3.358907 3.347038 2.623272 27 C 5.362525 3.065809 3.739487 4.425905 3.877490 28 C 6.023595 3.654628 3.657671 4.717828 4.718741 29 H 6.836612 4.374686 4.485786 5.777573 5.694456 30 H 6.576917 4.384236 4.140490 4.754066 4.970904 31 H 5.481149 3.176850 2.810963 4.290604 4.542139 32 O 5.902042 3.637450 4.655218 5.432714 4.594044 33 H 4.746912 3.118360 2.585337 2.499098 3.052304 34 H 5.341366 4.712452 4.362473 2.456250 3.039750 35 H 5.104072 4.409334 4.742952 3.060922 2.519275 36 H 7.385035 6.258475 6.229483 4.816278 4.856898 37 H 7.036866 5.531324 5.209903 4.389343 4.769661 38 H 6.850994 5.267154 5.529039 4.751641 4.447651 26 27 28 29 30 26 O 0.000000 27 C 1.360532 0.000000 28 C 2.483843 1.519309 0.000000 29 H 3.354949 2.118837 1.090243 0.000000 30 H 2.811376 2.177163 1.095072 1.780594 0.000000 31 H 2.826026 2.177570 1.095491 1.779112 1.769529 32 O 2.205831 1.207892 2.397476 2.497931 3.124785 33 H 2.092677 2.606657 2.427761 3.513187 2.265029 34 H 3.350900 4.418890 4.679919 5.736438 4.225488 35 H 2.628854 3.863619 4.670310 5.640798 4.444421 36 H 3.969647 4.651712 4.953351 5.766961 4.227565 37 H 3.418575 3.769369 3.586766 4.402755 2.695634 38 H 2.701944 3.088718 3.569894 4.273024 3.026586 31 32 33 34 35 31 H 0.000000 32 O 3.114003 0.000000 33 H 2.241022 3.804581 0.000000 34 H 4.727392 5.441853 2.504736 0.000000 35 H 4.957761 4.600018 3.053430 1.762363 0.000000 36 H 5.495404 5.407379 3.793390 2.502583 2.501593 37 H 4.054838 4.725961 2.628290 2.528944 3.086761 38 H 4.318551 3.712320 3.154109 3.083022 2.525118 36 37 38 36 H 0.000000 37 H 1.767396 0.000000 38 H 1.767773 1.776415 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053651 -0.183320 -4.011086 2 6 0 -2.047302 -0.152694 -2.480216 3 6 0 -0.647345 -0.119016 -1.858193 4 6 0 -0.690893 -0.036153 -0.328969 5 6 0 0.690893 0.036153 0.328969 6 6 0 0.647345 0.119016 1.858193 7 6 0 2.047302 0.152694 2.480216 8 6 0 2.053651 0.183320 4.011086 9 1 0 3.079535 0.202903 4.393891 10 1 0 1.540469 1.072554 4.391532 11 1 0 1.562597 -0.703261 4.432056 12 1 0 2.593860 -0.730097 2.123087 13 1 0 2.574632 1.031817 2.088258 14 8 0 -0.032006 1.349681 2.211848 15 6 0 -1.169497 1.431785 2.953751 16 6 0 -1.791522 0.156086 3.495948 17 1 0 -2.673401 0.441105 4.070127 18 1 0 -2.094724 -0.521801 2.690567 19 1 0 -1.099319 -0.387633 4.147413 20 8 0 -1.644042 2.524416 3.153669 21 1 0 0.092543 -0.738868 2.253620 22 1 0 1.274703 -0.850695 0.054647 23 1 0 1.236268 0.914753 -0.042898 24 1 0 -1.274703 0.850695 -0.054647 25 1 0 -1.236268 -0.914753 0.042898 26 8 0 0.032006 -1.349681 -2.211848 27 6 0 1.169497 -1.431785 -2.953751 28 6 0 1.791522 -0.156086 -3.495948 29 1 0 2.673401 -0.441105 -4.070127 30 1 0 1.099319 0.387633 -4.147413 31 1 0 2.094724 0.521801 -2.690567 32 8 0 1.644042 -2.524416 -3.153669 33 1 0 -0.092543 0.738868 -2.253620 34 1 0 -2.593860 0.730097 -2.123087 35 1 0 -2.574632 -1.031817 -2.088258 36 1 0 -3.079535 -0.202903 -4.393891 37 1 0 -1.562597 0.703261 -4.432056 38 1 0 -1.540469 -1.072554 -4.391532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7421488 0.2410327 0.1990989 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1168.2956839155 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000017 -0.000083 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.449455705 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008638 -0.000016054 -0.000036247 2 6 -0.000029221 0.000013941 0.000031645 3 6 -0.000089453 -0.000032357 -0.000121172 4 6 -0.000107558 -0.000021835 0.000052844 5 6 0.000107558 0.000021835 -0.000052844 6 6 0.000089453 0.000032357 0.000121172 7 6 0.000029221 -0.000013941 -0.000031645 8 6 -0.000008638 0.000016054 0.000036247 9 1 -0.000037574 -0.000006183 -0.000028571 10 1 0.000035561 -0.000049958 -0.000019088 11 1 0.000029600 0.000038820 -0.000009365 12 1 -0.000049256 0.000049449 0.000007476 13 1 -0.000017323 -0.000037026 0.000010957 14 8 -0.000070361 -0.000114484 -0.000174145 15 6 -0.000020996 0.000083069 0.000129179 16 6 0.000060797 -0.000006583 0.000028121 17 1 0.000022164 0.000026471 -0.000012918 18 1 0.000032405 0.000040694 0.000043557 19 1 -0.000071370 0.000007070 -0.000060032 20 8 0.000007564 -0.000071927 0.000008360 21 1 -0.000017157 0.000032754 -0.000036521 22 1 -0.000050479 0.000056083 0.000003012 23 1 -0.000013081 -0.000031983 0.000007664 24 1 0.000050479 -0.000056083 -0.000003012 25 1 0.000013081 0.000031983 -0.000007664 26 8 0.000070361 0.000114484 0.000174145 27 6 0.000020996 -0.000083069 -0.000129179 28 6 -0.000060797 0.000006583 -0.000028121 29 1 -0.000022164 -0.000026471 0.000012918 30 1 0.000071370 -0.000007070 0.000060032 31 1 -0.000032405 -0.000040694 -0.000043557 32 8 -0.000007564 0.000071927 -0.000008360 33 1 0.000017157 -0.000032754 0.000036521 34 1 0.000049256 -0.000049449 -0.000007476 35 1 0.000017323 0.000037026 -0.000010957 36 1 0.000037574 0.000006183 0.000028571 37 1 -0.000029600 -0.000038820 0.000009365 38 1 -0.000035561 0.000049958 0.000019088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174145 RMS 0.000053714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121884 RMS 0.000032587 Search for a local minimum. Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.52D-06 DEPred=-4.27D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.2426D-01 6.8589D-02 Trust test= 1.29D+00 RLast= 2.29D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00259 0.00301 Eigenvalues --- 0.00301 0.00468 0.00541 0.00773 0.00840 Eigenvalues --- 0.01060 0.01417 0.01912 0.02005 0.03325 Eigenvalues --- 0.03341 0.03439 0.03478 0.04005 0.04208 Eigenvalues --- 0.04725 0.04732 0.04818 0.04835 0.04881 Eigenvalues --- 0.04955 0.05167 0.05402 0.05404 0.05511 Eigenvalues --- 0.05513 0.06864 0.07142 0.07333 0.07352 Eigenvalues --- 0.07592 0.07641 0.08505 0.08535 0.08536 Eigenvalues --- 0.08543 0.12327 0.12328 0.12356 0.12431 Eigenvalues --- 0.15416 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16023 Eigenvalues --- 0.16100 0.16376 0.16472 0.16834 0.19460 Eigenvalues --- 0.19980 0.21307 0.21951 0.21967 0.22357 Eigenvalues --- 0.24826 0.25000 0.25000 0.25000 0.27189 Eigenvalues --- 0.27908 0.28189 0.28253 0.28762 0.28944 Eigenvalues --- 0.28956 0.30127 0.31782 0.31931 0.31938 Eigenvalues --- 0.31967 0.31987 0.32011 0.32013 0.32047 Eigenvalues --- 0.32076 0.32113 0.32132 0.32161 0.32165 Eigenvalues --- 0.32187 0.32190 0.32196 0.32201 0.32219 Eigenvalues --- 0.32234 0.32319 0.32432 0.32495 0.32907 Eigenvalues --- 0.33560 0.35935 0.42016 0.42343 0.49774 Eigenvalues --- 0.59504 0.93874 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.08376052D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38334 -0.32677 -0.04203 -0.01822 0.00369 Iteration 1 RMS(Cart)= 0.00644070 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 -0.00001 0.00001 -0.00005 -0.00003 2.89349 R2 2.06954 -0.00005 0.00002 -0.00018 -0.00016 2.06938 R3 2.07386 -0.00004 0.00003 -0.00017 -0.00014 2.07372 R4 2.06908 -0.00006 0.00010 -0.00022 -0.00012 2.06897 R5 2.89562 -0.00005 -0.00015 -0.00032 -0.00048 2.89514 R6 2.07491 -0.00007 0.00007 -0.00024 -0.00016 2.07474 R7 2.07402 -0.00004 0.00003 -0.00017 -0.00014 2.07388 R8 2.89522 0.00002 -0.00026 0.00001 -0.00026 2.89497 R9 2.73921 -0.00003 0.00058 0.00035 0.00092 2.74013 R10 2.07021 -0.00003 -0.00005 -0.00010 -0.00015 2.07005 R11 2.89532 -0.00001 0.00001 -0.00004 -0.00003 2.89529 R12 2.07232 -0.00007 0.00009 -0.00028 -0.00018 2.07214 R13 2.07668 -0.00003 0.00005 -0.00013 -0.00007 2.07661 R14 2.89522 0.00002 -0.00026 0.00001 -0.00026 2.89497 R15 2.07232 -0.00007 0.00009 -0.00028 -0.00018 2.07214 R16 2.07668 -0.00003 0.00005 -0.00013 -0.00007 2.07661 R17 2.89562 -0.00005 -0.00015 -0.00032 -0.00048 2.89514 R18 2.73921 -0.00003 0.00058 0.00035 0.00092 2.74013 R19 2.07021 -0.00003 -0.00005 -0.00010 -0.00015 2.07005 R20 2.89353 -0.00001 0.00001 -0.00005 -0.00003 2.89349 R21 2.07491 -0.00007 0.00007 -0.00024 -0.00016 2.07474 R22 2.07402 -0.00004 0.00003 -0.00017 -0.00014 2.07388 R23 2.06954 -0.00005 0.00002 -0.00018 -0.00016 2.06938 R24 2.06908 -0.00006 0.00010 -0.00022 -0.00012 2.06897 R25 2.07386 -0.00004 0.00003 -0.00017 -0.00014 2.07372 R26 2.57103 0.00007 -0.00035 -0.00009 -0.00044 2.57059 R27 2.87108 -0.00006 -0.00013 -0.00017 -0.00029 2.87079 R28 2.28258 -0.00007 0.00026 -0.00002 0.00024 2.28282 R29 2.06026 -0.00002 0.00006 -0.00008 -0.00002 2.06024 R30 2.07018 -0.00006 0.00009 -0.00019 -0.00010 2.07008 R31 2.06939 -0.00009 -0.00001 -0.00032 -0.00033 2.06906 R32 2.57103 0.00007 -0.00035 -0.00009 -0.00044 2.57059 R33 2.87108 -0.00006 -0.00013 -0.00017 -0.00029 2.87079 R34 2.28258 -0.00007 0.00026 -0.00002 0.00024 2.28282 R35 2.06026 -0.00002 0.00006 -0.00008 -0.00002 2.06024 R36 2.06939 -0.00009 -0.00001 -0.00032 -0.00033 2.06906 R37 2.07018 -0.00006 0.00009 -0.00019 -0.00010 2.07008 A1 1.93233 -0.00002 -0.00002 -0.00018 -0.00020 1.93213 A2 1.94497 0.00001 0.00000 0.00013 0.00012 1.94509 A3 1.94088 0.00001 0.00030 0.00014 0.00044 1.94132 A4 1.87498 0.00000 0.00001 -0.00007 -0.00006 1.87492 A5 1.87871 0.00000 -0.00025 -0.00003 -0.00028 1.87843 A6 1.88925 -0.00001 -0.00006 0.00001 -0.00005 1.88920 A7 1.99334 0.00003 0.00016 0.00029 0.00045 1.99380 A8 1.91687 0.00000 -0.00027 -0.00007 -0.00035 1.91652 A9 1.91669 -0.00001 -0.00006 0.00010 0.00003 1.91673 A10 1.88082 -0.00003 0.00026 -0.00036 -0.00009 1.88073 A11 1.88768 0.00000 -0.00004 0.00003 -0.00001 1.88767 A12 1.86365 0.00001 -0.00005 -0.00001 -0.00006 1.86358 A13 1.96103 -0.00005 0.00027 -0.00013 0.00014 1.96117 A14 1.88651 0.00003 0.00020 0.00022 0.00043 1.88693 A15 1.91068 0.00002 0.00032 0.00032 0.00064 1.91133 A16 1.87839 0.00001 -0.00053 -0.00010 -0.00063 1.87776 A17 1.90956 0.00001 -0.00015 0.00006 -0.00009 1.90947 A18 1.91712 -0.00002 -0.00013 -0.00040 -0.00053 1.91658 A19 1.98837 -0.00002 -0.00017 -0.00009 -0.00026 1.98811 A20 1.88447 0.00002 0.00016 0.00010 0.00025 1.88472 A21 1.88454 0.00000 0.00013 0.00020 0.00034 1.88487 A22 1.91191 -0.00001 0.00012 -0.00034 -0.00022 1.91170 A23 1.91771 0.00001 -0.00008 0.00018 0.00010 1.91781 A24 1.87309 0.00000 -0.00016 -0.00005 -0.00021 1.87288 A25 1.98837 -0.00002 -0.00017 -0.00009 -0.00026 1.98811 A26 1.91191 -0.00001 0.00012 -0.00034 -0.00022 1.91170 A27 1.91771 0.00001 -0.00008 0.00018 0.00010 1.91781 A28 1.88447 0.00002 0.00016 0.00010 0.00025 1.88472 A29 1.88454 0.00000 0.00013 0.00020 0.00034 1.88487 A30 1.87309 0.00000 -0.00016 -0.00005 -0.00021 1.87288 A31 1.96103 -0.00005 0.00027 -0.00013 0.00014 1.96117 A32 1.87839 0.00001 -0.00053 -0.00010 -0.00063 1.87776 A33 1.90956 0.00001 -0.00015 0.00006 -0.00009 1.90947 A34 1.88651 0.00003 0.00020 0.00022 0.00043 1.88693 A35 1.91068 0.00002 0.00032 0.00032 0.00064 1.91133 A36 1.91712 -0.00002 -0.00013 -0.00040 -0.00053 1.91658 A37 1.99334 0.00003 0.00016 0.00029 0.00045 1.99380 A38 1.88082 -0.00003 0.00026 -0.00036 -0.00009 1.88073 A39 1.88768 0.00000 -0.00004 0.00003 -0.00001 1.88767 A40 1.91687 0.00000 -0.00027 -0.00007 -0.00035 1.91652 A41 1.91669 -0.00001 -0.00006 0.00010 0.00003 1.91673 A42 1.86365 0.00001 -0.00005 -0.00001 -0.00006 1.86358 A43 1.93233 -0.00002 -0.00002 -0.00018 -0.00020 1.93213 A44 1.94088 0.00001 0.00030 0.00014 0.00044 1.94132 A45 1.94497 0.00001 0.00000 0.00013 0.00012 1.94509 A46 1.87871 0.00000 -0.00025 -0.00003 -0.00028 1.87843 A47 1.87498 0.00000 0.00001 -0.00007 -0.00006 1.87492 A48 1.88925 -0.00001 -0.00006 0.00001 -0.00005 1.88920 A49 2.18477 0.00012 -0.00055 0.00014 -0.00041 2.18436 A50 2.07856 0.00003 0.00027 0.00005 0.00032 2.07888 A51 2.06384 0.00002 -0.00002 0.00024 0.00022 2.06406 A52 2.14078 -0.00005 -0.00026 -0.00029 -0.00054 2.14024 A53 1.87508 -0.00004 0.00008 -0.00036 -0.00028 1.87479 A54 1.95037 -0.00002 -0.00005 -0.00031 -0.00036 1.95001 A55 1.95025 0.00007 0.00033 0.00068 0.00101 1.95126 A56 1.90189 0.00002 -0.00056 0.00004 -0.00053 1.90136 A57 1.90476 0.00000 -0.00041 0.00014 -0.00027 1.90450 A58 1.88081 -0.00003 0.00057 -0.00018 0.00039 1.88120 A59 2.18477 0.00012 -0.00055 0.00014 -0.00041 2.18436 A60 2.07856 0.00003 0.00027 0.00005 0.00032 2.07888 A61 2.06384 0.00002 -0.00002 0.00024 0.00022 2.06406 A62 2.14078 -0.00005 -0.00026 -0.00029 -0.00054 2.14024 A63 1.87508 -0.00004 0.00008 -0.00036 -0.00028 1.87479 A64 1.95025 0.00007 0.00033 0.00068 0.00101 1.95126 A65 1.95037 -0.00002 -0.00005 -0.00031 -0.00036 1.95001 A66 1.90476 0.00000 -0.00041 0.00014 -0.00027 1.90450 A67 1.90189 0.00002 -0.00056 0.00004 -0.00053 1.90136 A68 1.88081 -0.00003 0.00057 -0.00018 0.00039 1.88120 D1 -3.13804 0.00001 -0.00007 0.00037 0.00029 -3.13775 D2 -1.02307 0.00000 0.00017 0.00005 0.00023 -1.02284 D3 1.02139 0.00000 -0.00009 0.00005 -0.00004 1.02135 D4 -1.05227 0.00000 -0.00008 0.00024 0.00017 -1.05211 D5 1.06270 -0.00001 0.00017 -0.00007 0.00010 1.06280 D6 3.10716 0.00000 -0.00009 -0.00007 -0.00016 3.10700 D7 1.05736 0.00001 0.00006 0.00043 0.00049 1.05786 D8 -3.11085 0.00000 0.00031 0.00012 0.00043 -3.11042 D9 -1.06639 0.00000 0.00005 0.00012 0.00017 -1.06623 D10 3.10417 -0.00001 0.00043 -0.00125 -0.00081 3.10336 D11 -1.10899 0.00000 0.00007 -0.00130 -0.00122 -1.11021 D12 0.97879 0.00000 0.00022 -0.00146 -0.00125 0.97754 D13 0.96937 -0.00001 0.00049 -0.00109 -0.00060 0.96877 D14 3.03940 0.00000 0.00013 -0.00114 -0.00101 3.03838 D15 -1.15601 0.00000 0.00027 -0.00130 -0.00103 -1.15704 D16 -1.03937 0.00000 0.00043 -0.00090 -0.00047 -1.03984 D17 1.03066 0.00000 0.00007 -0.00095 -0.00088 1.02978 D18 3.11844 0.00001 0.00021 -0.00112 -0.00091 3.11753 D19 -3.11544 0.00002 -0.00064 0.00238 0.00174 -3.11370 D20 -0.98760 0.00000 -0.00048 0.00196 0.00147 -0.98612 D21 1.03245 0.00001 -0.00052 0.00206 0.00154 1.03399 D22 1.09295 0.00001 -0.00071 0.00224 0.00153 1.09448 D23 -3.06240 -0.00001 -0.00055 0.00182 0.00127 -3.06113 D24 -1.04234 0.00000 -0.00059 0.00192 0.00133 -1.04101 D25 -0.98942 0.00001 -0.00015 0.00274 0.00259 -0.98683 D26 1.13842 0.00000 0.00000 0.00232 0.00232 1.14075 D27 -3.12471 0.00000 -0.00004 0.00242 0.00239 -3.12233 D28 2.05588 -0.00004 -0.00286 -0.00666 -0.00952 2.04636 D29 -2.10537 -0.00007 -0.00272 -0.00674 -0.00946 -2.11484 D30 -0.02783 -0.00006 -0.00329 -0.00695 -0.01024 -0.03807 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02898 0.00000 0.00017 -0.00018 -0.00001 -1.02898 D33 1.02463 0.00000 0.00000 -0.00033 -0.00033 1.02430 D34 1.02898 0.00000 -0.00017 0.00018 0.00001 1.02898 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08799 0.00000 -0.00017 -0.00015 -0.00032 -1.08831 D37 -1.02463 0.00000 0.00000 0.00033 0.00033 -1.02430 D38 1.08799 0.00000 0.00017 0.00015 0.00032 1.08831 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11544 -0.00002 0.00064 -0.00238 -0.00174 3.11370 D41 -1.09295 -0.00001 0.00071 -0.00224 -0.00153 -1.09448 D42 0.98942 -0.00001 0.00015 -0.00274 -0.00259 0.98683 D43 0.98760 0.00000 0.00048 -0.00196 -0.00147 0.98612 D44 3.06240 0.00001 0.00055 -0.00182 -0.00127 3.06113 D45 -1.13842 0.00000 0.00000 -0.00232 -0.00232 -1.14075 D46 -1.03245 -0.00001 0.00052 -0.00206 -0.00154 -1.03399 D47 1.04234 0.00000 0.00059 -0.00192 -0.00133 1.04101 D48 3.12471 0.00000 0.00004 -0.00242 -0.00239 3.12233 D49 -3.10417 0.00001 -0.00043 0.00125 0.00081 -3.10336 D50 -0.96937 0.00001 -0.00049 0.00109 0.00060 -0.96877 D51 1.03937 0.00000 -0.00043 0.00090 0.00047 1.03984 D52 1.10899 0.00000 -0.00007 0.00130 0.00122 1.11021 D53 -3.03940 0.00000 -0.00013 0.00114 0.00101 -3.03838 D54 -1.03066 0.00000 -0.00007 0.00095 0.00088 -1.02978 D55 -0.97879 0.00000 -0.00022 0.00146 0.00125 -0.97754 D56 1.15601 0.00000 -0.00027 0.00130 0.00103 1.15704 D57 -3.11844 -0.00001 -0.00021 0.00112 0.00091 -3.11753 D58 2.10537 0.00007 0.00272 0.00674 0.00946 2.11484 D59 -2.05588 0.00004 0.00286 0.00666 0.00952 -2.04636 D60 0.02783 0.00006 0.00329 0.00695 0.01024 0.03807 D61 3.13804 -0.00001 0.00007 -0.00037 -0.00029 3.13775 D62 -1.05736 -0.00001 -0.00006 -0.00043 -0.00049 -1.05786 D63 1.05227 0.00000 0.00008 -0.00024 -0.00017 1.05211 D64 1.02307 0.00000 -0.00017 -0.00005 -0.00023 1.02284 D65 3.11085 0.00000 -0.00031 -0.00012 -0.00043 3.11042 D66 -1.06270 0.00001 -0.00017 0.00007 -0.00010 -1.06280 D67 -1.02139 0.00000 0.00009 -0.00005 0.00004 -1.02135 D68 1.06639 0.00000 -0.00005 -0.00012 -0.00017 1.06623 D69 -3.10716 0.00000 0.00009 0.00007 0.00016 -3.10700 D70 0.02295 -0.00004 -0.00188 -0.00289 -0.00477 0.01819 D71 -3.11848 -0.00003 -0.00111 -0.00220 -0.00330 -3.12179 D72 3.12410 0.00001 -0.00040 -0.00015 -0.00055 3.12355 D73 -1.07377 0.00000 -0.00107 -0.00052 -0.00159 -1.07536 D74 1.03534 0.00000 -0.00014 -0.00050 -0.00064 1.03470 D75 -0.01765 0.00000 -0.00121 -0.00087 -0.00208 -0.01973 D76 2.06766 -0.00001 -0.00188 -0.00124 -0.00312 2.06454 D77 -2.10642 -0.00001 -0.00095 -0.00122 -0.00217 -2.10859 D78 -0.02295 0.00004 0.00188 0.00289 0.00477 -0.01819 D79 3.11848 0.00003 0.00111 0.00220 0.00330 3.12179 D80 -3.12410 -0.00001 0.00040 0.00015 0.00055 -3.12355 D81 -1.03534 0.00000 0.00014 0.00050 0.00064 -1.03470 D82 1.07377 0.00000 0.00107 0.00052 0.00159 1.07536 D83 0.01765 0.00000 0.00121 0.00087 0.00208 0.01973 D84 2.10642 0.00001 0.00095 0.00122 0.00217 2.10859 D85 -2.06766 0.00001 0.00188 0.00124 0.00312 -2.06454 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.030210 0.001800 NO RMS Displacement 0.006441 0.001200 NO Predicted change in Energy=-2.416264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015227 -0.012586 -0.031698 2 6 0 0.019906 0.016565 1.499189 3 6 0 1.418662 0.050319 2.123287 4 6 0 1.372953 0.132816 3.652332 5 6 0 2.753893 0.207595 4.311734 6 6 0 2.708184 0.290091 5.840779 7 6 0 4.106940 0.323846 6.464877 8 6 0 4.111619 0.352996 7.995764 9 1 0 5.137081 0.372401 8.379466 10 1 0 3.598149 1.241678 8.376936 11 1 0 3.620445 -0.534038 8.415443 12 1 0 4.654279 -0.558407 6.107877 13 1 0 4.634517 1.203355 6.074333 14 8 0 2.027564 1.521043 6.192998 15 6 0 0.894763 1.603106 6.941624 16 6 0 0.276256 0.327859 7.488456 17 1 0 -0.601784 0.613529 8.068146 18 1 0 -0.033039 -0.349668 6.685164 19 1 0 0.971804 -0.216314 8.135675 20 8 0 0.419901 2.695529 7.142686 21 1 0 2.152239 -0.567477 6.235060 22 1 0 3.339416 -0.678118 4.037777 23 1 0 3.298210 1.087035 3.940419 24 1 0 0.787430 1.018528 3.926289 25 1 0 0.828636 -0.746625 4.023647 26 8 0 2.099282 -1.180632 1.771068 27 6 0 3.232083 -1.262695 1.022442 28 6 0 3.850590 0.012552 0.475611 29 1 0 4.728630 -0.273118 -0.104080 30 1 0 3.155042 0.556724 -0.171609 31 1 0 4.159886 0.690078 1.278902 32 8 0 3.706945 -2.355118 0.821380 33 1 0 1.974607 0.907887 1.729006 34 1 0 -0.527433 0.898817 1.856189 35 1 0 -0.507671 -0.862945 1.889733 36 1 0 -1.010235 -0.031990 -0.415400 37 1 0 0.506401 0.874449 -0.451377 38 1 0 0.528697 -0.901267 -0.412870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531171 0.000000 3 C 2.572459 1.532043 0.000000 4 C 3.928949 2.545639 1.531951 0.000000 5 C 5.139471 3.927032 2.568438 1.532121 0.000000 6 C 6.467581 5.113811 3.942093 2.568438 1.531951 7 C 7.685101 6.438659 5.113811 3.927032 2.545639 8 C 9.019657 7.685101 6.467581 5.139471 3.928949 9 H 9.855418 8.581975 7.284926 6.047466 4.717329 10 H 9.225813 7.849085 6.728865 5.338816 4.278781 11 H 9.199114 7.816753 6.691827 5.308780 4.259268 12 H 7.714473 6.561098 5.168821 4.156270 2.724767 13 H 7.752416 6.605683 5.223215 4.201183 2.763158 14 O 6.719253 5.322217 4.369936 2.968278 2.406627 15 C 7.211883 5.736078 5.089399 3.634537 3.510006 16 C 7.532380 6.002827 5.492463 3.994575 4.030473 17 H 8.147404 6.625260 6.304027 4.861079 5.053314 18 H 6.725488 5.199161 4.803972 3.377525 3.702797 19 H 8.225723 6.708449 6.034863 4.514773 4.240055 20 O 7.679156 6.259865 5.760991 4.433777 4.433015 21 H 6.644319 5.226512 4.222142 2.787145 2.159145 22 H 5.296582 4.236291 2.808058 2.161749 1.096530 23 H 5.269236 4.225255 2.812374 2.167981 1.098895 24 H 4.162350 2.735661 2.141658 1.096530 2.161749 25 H 4.200746 2.758513 2.143506 1.098895 2.167981 26 O 2.992921 2.414747 1.450015 2.406627 2.968278 27 C 3.608621 3.490255 2.494868 3.510006 3.634537 28 C 3.868850 3.965081 2.937778 4.030473 3.994575 29 H 4.721152 4.982617 4.002708 5.053314 4.861079 30 H 3.194077 3.593385 2.921988 4.240055 4.514773 31 H 4.403362 4.200188 2.938807 3.702797 3.377525 32 O 4.454658 4.436052 3.566137 4.433015 4.433777 33 H 2.790433 2.160585 1.095425 2.159145 2.787145 34 H 2.165468 1.097906 2.139760 2.724767 4.156270 35 H 2.165279 1.097452 2.144611 2.763158 4.201183 36 H 1.095069 2.174672 3.514434 4.717329 6.047466 37 H 1.097366 2.185715 2.853122 4.259268 5.308780 38 H 1.094851 2.181113 2.851254 4.278781 5.338816 6 7 8 9 10 6 C 0.000000 7 C 1.532043 0.000000 8 C 2.572459 1.531171 0.000000 9 H 3.514434 2.174672 1.095069 0.000000 10 H 2.851254 2.181113 1.094851 1.767472 0.000000 11 H 2.853122 2.185715 1.097366 1.767232 1.776273 12 H 2.139760 1.097906 2.165468 2.501923 3.082911 13 H 2.144611 1.097452 2.165279 2.501338 2.525373 14 O 1.450015 2.414747 2.992921 3.971034 2.704509 15 C 2.494868 3.490255 3.608621 4.645351 3.082053 16 C 2.937778 3.965081 3.868850 4.942014 3.558010 17 H 4.002708 4.982617 4.721152 5.752358 4.257859 18 H 2.938807 4.200188 4.403362 5.488368 4.310453 19 H 2.921988 3.593385 3.194077 4.213734 3.013575 20 O 3.566137 4.436052 4.454658 5.401697 3.706523 21 H 1.095425 2.160585 2.790433 3.793564 3.154573 22 H 2.141658 2.735661 4.162350 4.815127 4.751932 23 H 2.143506 2.758513 4.200746 4.857704 4.449333 24 H 2.808058 4.236291 5.296582 6.258412 5.268605 25 H 2.812374 4.225255 5.269236 6.228006 5.529437 26 O 4.369936 5.322217 6.719253 7.437140 7.193864 27 C 5.089399 5.736078 7.211883 7.773568 7.777819 28 C 5.492463 6.002827 7.532380 8.015951 8.000339 29 H 6.304027 6.625260 8.147404 8.517868 8.689087 30 H 6.034863 6.708449 8.225723 8.779711 8.587382 31 H 4.803972 5.199161 6.725488 7.174527 7.141561 32 O 5.760991 6.259865 7.679156 8.161453 8.368704 33 H 4.222142 5.226512 6.644319 7.383535 6.851443 34 H 5.168821 6.561098 7.714473 8.655458 7.723867 35 H 5.223215 6.605683 7.752416 8.689415 7.960590 36 H 7.284926 8.581975 9.855418 10.737908 10.008227 37 H 6.691827 7.816753 9.199114 9.983939 9.361244 38 H 6.728865 7.849085 9.225813 10.008227 9.553766 11 12 13 14 15 11 H 0.000000 12 H 2.528689 0.000000 13 H 3.086694 1.762192 0.000000 14 O 3.420510 3.351266 2.628918 0.000000 15 C 3.764156 4.416020 3.859762 1.360299 0.000000 16 C 3.575720 4.675312 4.664835 2.483743 1.519154 17 H 4.389162 5.730819 5.634007 3.354584 2.118482 18 H 4.046703 4.727344 4.956923 2.826282 2.177134 19 H 2.682260 4.217774 4.436222 2.811944 2.177608 20 O 4.721599 5.439566 4.596841 2.205879 1.208018 21 H 2.628844 2.505286 3.053422 2.092661 2.606129 22 H 4.389043 2.455302 3.060194 3.346975 4.428616 23 H 4.770489 3.040440 2.520484 2.622407 3.879449 24 H 5.530727 4.711535 4.410027 2.632190 3.073353 25 H 5.208384 4.360617 4.742622 3.359439 3.747025 26 O 6.846879 5.071793 5.534339 5.182438 5.994558 27 C 7.438967 5.327317 5.793948 5.994558 6.979442 28 C 7.961952 5.717896 5.777391 6.187689 7.285335 29 H 8.595257 6.218949 6.353080 7.082935 8.237761 30 H 8.668554 6.551577 6.451260 6.535238 7.536701 31 H 7.260832 5.012199 4.846121 5.420853 6.600081 32 O 7.809841 5.663273 6.412226 6.833684 7.812381 33 H 7.035366 5.339023 5.103360 4.506217 5.368499 34 H 7.891880 6.859335 6.673170 5.071793 5.327317 35 H 7.728804 6.673170 6.944247 5.534339 5.793948 36 H 9.983939 8.655458 8.689415 7.437140 7.773568 37 H 9.502716 7.891880 7.728804 6.846879 7.438967 38 H 9.361244 7.723867 7.960590 7.193864 7.777819 16 17 18 19 20 16 C 0.000000 17 H 1.090231 0.000000 18 H 1.095437 1.778723 0.000000 19 H 1.094898 1.780274 1.769597 0.000000 20 O 2.397092 2.497006 3.112507 3.125611 0.000000 21 H 2.427332 3.512780 2.241758 2.264748 3.804206 22 H 4.722512 5.783190 4.300000 4.755168 5.435579 23 H 4.721983 5.698447 4.549172 4.971022 4.596349 24 H 3.664335 4.387359 3.186929 4.390644 3.645904 25 H 3.669405 4.500455 2.825550 4.148553 4.663034 26 O 6.187689 7.082935 5.420853 6.535238 6.833684 27 C 7.285335 8.237761 6.600081 7.536701 7.812381 28 C 7.877517 8.822211 7.332962 8.186353 7.963535 29 H 8.822211 9.797181 8.292961 9.055967 8.938324 30 H 8.186353 9.055967 7.615822 8.624099 8.096567 31 H 7.332962 8.292961 6.920214 7.615822 7.238320 32 O 7.963535 8.938324 7.238320 8.096567 8.733419 33 H 6.032585 6.849024 5.493231 6.581401 5.909374 34 H 5.717896 6.218949 5.012199 6.551577 5.663273 35 H 5.777391 6.353080 4.846121 6.451260 6.412226 36 H 8.015951 8.517868 7.174527 8.779711 8.161453 37 H 7.961952 8.595257 7.260832 8.668554 7.809841 38 H 8.000339 8.689087 7.141561 8.587382 8.368704 21 22 23 24 25 21 H 0.000000 22 H 2.499937 0.000000 23 H 3.052218 1.768316 0.000000 24 H 3.115853 3.066541 2.511754 0.000000 25 H 2.583479 2.511754 3.077016 1.768316 0.000000 26 O 4.506217 2.632190 3.359439 3.346975 2.622407 27 C 5.368499 3.073353 3.747025 4.428616 3.879449 28 C 6.032585 3.664335 3.669405 4.722512 4.721983 29 H 6.849024 4.387359 4.500455 5.783190 5.698447 30 H 6.581401 4.390644 4.148553 4.755168 4.971022 31 H 5.493231 3.186929 2.825550 4.300000 4.549172 32 O 5.909374 3.645904 4.663034 5.435579 4.596349 33 H 4.744762 3.115853 2.583479 2.499937 3.052218 34 H 5.339023 4.711535 4.360617 2.455302 3.040440 35 H 5.103360 4.410027 4.742622 3.060194 2.520484 36 H 7.383535 6.258412 6.228006 4.815127 4.857704 37 H 7.035366 5.530727 5.208384 4.389043 4.770489 38 H 6.851443 5.268605 5.529437 4.751932 4.449333 26 27 28 29 30 26 O 0.000000 27 C 1.360299 0.000000 28 C 2.483743 1.519154 0.000000 29 H 3.354584 2.118482 1.090231 0.000000 30 H 2.811944 2.177608 1.094898 1.780274 0.000000 31 H 2.826282 2.177134 1.095437 1.778723 1.769597 32 O 2.205879 1.208018 2.397092 2.497006 3.125611 33 H 2.092661 2.606129 2.427332 3.512780 2.264748 34 H 3.351266 4.416020 4.675312 5.730819 4.217774 35 H 2.628918 3.859762 4.664835 5.634007 4.436222 36 H 3.971034 4.645351 4.942014 5.752358 4.213734 37 H 3.420510 3.764156 3.575720 4.389162 2.682260 38 H 2.704509 3.082053 3.558010 4.257859 3.013575 31 32 33 34 35 31 H 0.000000 32 O 3.112507 0.000000 33 H 2.241758 3.804206 0.000000 34 H 4.727344 5.439566 2.505286 0.000000 35 H 4.956923 4.596841 3.053422 1.762192 0.000000 36 H 5.488368 5.401697 3.793564 2.501923 2.501338 37 H 4.046703 4.721599 2.628844 2.528689 3.086694 38 H 4.310453 3.706523 3.154573 3.082911 2.525373 36 37 38 36 H 0.000000 37 H 1.767232 0.000000 38 H 1.767472 1.776273 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048196 -0.182791 -4.013731 2 6 0 -2.043517 -0.153640 -2.482844 3 6 0 -0.644761 -0.119886 -1.858746 4 6 0 -0.690470 -0.037390 -0.329701 5 6 0 0.690470 0.037390 0.329701 6 6 0 0.644761 0.119886 1.858746 7 6 0 2.043517 0.153640 2.482844 8 6 0 2.048196 0.182791 4.013731 9 1 0 3.073658 0.202196 4.397433 10 1 0 1.534726 1.071472 4.394903 11 1 0 1.557022 -0.704244 4.433410 12 1 0 2.590856 -0.728612 2.125844 13 1 0 2.571094 1.033150 2.092300 14 8 0 -0.035859 1.350838 2.210965 15 6 0 -1.168660 1.432901 2.959591 16 6 0 -1.787167 0.157653 3.506422 17 1 0 -2.665207 0.443323 4.086113 18 1 0 -2.096462 -0.519873 2.703131 19 1 0 -1.091619 -0.386519 4.153642 20 8 0 -1.643522 2.525323 3.160653 21 1 0 0.088816 -0.737682 2.253027 22 1 0 1.275993 -0.848323 0.055744 23 1 0 1.234787 0.916830 -0.041614 24 1 0 -1.275993 0.848323 -0.055744 25 1 0 -1.234787 -0.916830 0.041614 26 8 0 0.035859 -1.350838 -2.210965 27 6 0 1.168660 -1.432901 -2.959591 28 6 0 1.787167 -0.157653 -3.506422 29 1 0 2.665207 -0.443323 -4.086113 30 1 0 1.091619 0.386519 -4.153642 31 1 0 2.096462 0.519873 -2.703131 32 8 0 1.643522 -2.525323 -3.160653 33 1 0 -0.088816 0.737682 -2.253027 34 1 0 -2.590856 0.728612 -2.125844 35 1 0 -2.571094 -1.033150 -2.092300 36 1 0 -3.073658 -0.202196 -4.397433 37 1 0 -1.557022 0.704244 -4.433410 38 1 0 -1.534726 -1.071472 -4.394903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7441532 0.2403685 0.1987814 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1168.0743165938 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000007 -0.000021 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.449458631 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007160 -0.000027540 -0.000027623 2 6 -0.000073614 0.000033811 -0.000026513 3 6 0.000069085 -0.000240354 -0.000137798 4 6 -0.000062904 -0.000003557 0.000070662 5 6 0.000062904 0.000003557 -0.000070662 6 6 -0.000069085 0.000240354 0.000137798 7 6 0.000073614 -0.000033811 0.000026513 8 6 0.000007160 0.000027540 0.000027623 9 1 0.000016766 -0.000010120 -0.000004757 10 1 0.000003526 -0.000004729 -0.000023336 11 1 0.000014997 -0.000001826 -0.000003502 12 1 -0.000016223 0.000001910 -0.000015975 13 1 0.000002171 0.000002070 -0.000003034 14 8 0.000098774 -0.000269507 -0.000255304 15 6 -0.000202998 0.000273800 0.000170557 16 6 -0.000080444 -0.000009394 0.000069980 17 1 0.000008747 0.000037634 -0.000003140 18 1 0.000062421 -0.000022108 -0.000001080 19 1 0.000009527 -0.000032019 -0.000043353 20 8 0.000120176 -0.000159641 -0.000031258 21 1 -0.000000760 -0.000021895 -0.000023490 22 1 -0.000019827 0.000000621 0.000007537 23 1 -0.000012086 -0.000003935 0.000014548 24 1 0.000019827 -0.000000621 -0.000007537 25 1 0.000012086 0.000003935 -0.000014548 26 8 -0.000098774 0.000269507 0.000255304 27 6 0.000202998 -0.000273800 -0.000170557 28 6 0.000080444 0.000009394 -0.000069980 29 1 -0.000008747 -0.000037634 0.000003140 30 1 -0.000009527 0.000032019 0.000043353 31 1 -0.000062421 0.000022108 0.000001080 32 8 -0.000120176 0.000159641 0.000031258 33 1 0.000000760 0.000021895 0.000023490 34 1 0.000016223 -0.000001910 0.000015975 35 1 -0.000002171 -0.000002070 0.000003034 36 1 -0.000016766 0.000010120 0.000004757 37 1 -0.000014997 0.000001826 0.000003502 38 1 -0.000003526 0.000004729 0.000023336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273800 RMS 0.000089544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197610 RMS 0.000044581 Search for a local minimum. Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.93D-06 DEPred=-2.42D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 4.2426D-01 8.3463D-02 Trust test= 1.21D+00 RLast= 2.78D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00277 0.00301 Eigenvalues --- 0.00302 0.00340 0.00468 0.00773 0.00805 Eigenvalues --- 0.01061 0.01417 0.01918 0.02005 0.03323 Eigenvalues --- 0.03344 0.03439 0.03513 0.03998 0.04205 Eigenvalues --- 0.04724 0.04731 0.04818 0.04852 0.04889 Eigenvalues --- 0.04955 0.05190 0.05400 0.05401 0.05512 Eigenvalues --- 0.05515 0.07137 0.07226 0.07326 0.07337 Eigenvalues --- 0.07594 0.07648 0.08503 0.08533 0.08540 Eigenvalues --- 0.08561 0.12326 0.12334 0.12359 0.12434 Eigenvalues --- 0.15458 0.15930 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16020 Eigenvalues --- 0.16081 0.16300 0.16473 0.16945 0.19458 Eigenvalues --- 0.19955 0.21426 0.21951 0.21966 0.22426 Eigenvalues --- 0.25000 0.25000 0.25000 0.25691 0.27519 Eigenvalues --- 0.28189 0.28253 0.28683 0.28742 0.28956 Eigenvalues --- 0.28958 0.30116 0.31584 0.31931 0.31943 Eigenvalues --- 0.31967 0.31999 0.32011 0.32032 0.32047 Eigenvalues --- 0.32099 0.32113 0.32134 0.32161 0.32166 Eigenvalues --- 0.32187 0.32190 0.32199 0.32201 0.32219 Eigenvalues --- 0.32234 0.32259 0.32319 0.32432 0.33001 Eigenvalues --- 0.33610 0.39829 0.42269 0.42343 0.49774 Eigenvalues --- 0.59404 0.93910 0.96442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.26158566D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27636 -0.12359 -0.19946 0.04597 0.00072 Iteration 1 RMS(Cart)= 0.00384579 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89349 0.00001 -0.00004 0.00008 0.00004 2.89353 R2 2.06938 0.00001 -0.00010 0.00008 -0.00002 2.06936 R3 2.07372 0.00000 -0.00008 0.00003 -0.00005 2.07368 R4 2.06897 -0.00001 -0.00006 0.00003 -0.00003 2.06894 R5 2.89514 0.00007 -0.00020 0.00026 0.00005 2.89519 R6 2.07474 -0.00001 -0.00008 0.00003 -0.00005 2.07469 R7 2.07388 0.00000 -0.00008 0.00004 -0.00004 2.07384 R8 2.89497 0.00004 -0.00021 0.00015 -0.00006 2.89491 R9 2.74013 -0.00019 0.00040 -0.00040 0.00000 2.74013 R10 2.07005 0.00001 -0.00010 0.00010 0.00000 2.07005 R11 2.89529 0.00000 -0.00005 0.00008 0.00003 2.89532 R12 2.07214 -0.00001 -0.00007 -0.00001 -0.00007 2.07207 R13 2.07661 -0.00001 -0.00006 0.00001 -0.00005 2.07656 R14 2.89497 0.00004 -0.00021 0.00015 -0.00006 2.89491 R15 2.07214 -0.00001 -0.00007 -0.00001 -0.00007 2.07207 R16 2.07661 -0.00001 -0.00006 0.00001 -0.00005 2.07656 R17 2.89514 0.00007 -0.00020 0.00026 0.00005 2.89519 R18 2.74013 -0.00019 0.00040 -0.00040 0.00000 2.74013 R19 2.07005 0.00001 -0.00010 0.00010 0.00000 2.07005 R20 2.89349 0.00001 -0.00004 0.00008 0.00004 2.89353 R21 2.07474 -0.00001 -0.00008 0.00003 -0.00005 2.07469 R22 2.07388 0.00000 -0.00008 0.00004 -0.00004 2.07384 R23 2.06938 0.00001 -0.00010 0.00008 -0.00002 2.06936 R24 2.06897 -0.00001 -0.00006 0.00003 -0.00003 2.06894 R25 2.07372 0.00000 -0.00008 0.00003 -0.00005 2.07368 R26 2.57059 0.00018 -0.00013 0.00014 0.00001 2.57060 R27 2.87079 0.00005 -0.00013 0.00006 -0.00007 2.87072 R28 2.28282 -0.00020 0.00009 -0.00011 -0.00002 2.28281 R29 2.06024 0.00000 -0.00003 0.00005 0.00002 2.06026 R30 2.07008 0.00000 -0.00008 0.00011 0.00003 2.07010 R31 2.06906 -0.00001 -0.00017 0.00003 -0.00014 2.06892 R32 2.57059 0.00018 -0.00013 0.00014 0.00001 2.57060 R33 2.87079 0.00005 -0.00013 0.00006 -0.00007 2.87072 R34 2.28282 -0.00020 0.00009 -0.00011 -0.00002 2.28281 R35 2.06024 0.00000 -0.00003 0.00005 0.00002 2.06026 R36 2.06906 -0.00001 -0.00017 0.00003 -0.00014 2.06892 R37 2.07008 0.00000 -0.00008 0.00011 0.00003 2.07010 A1 1.93213 0.00000 -0.00011 0.00004 -0.00007 1.93206 A2 1.94509 0.00000 0.00005 -0.00002 0.00003 1.94512 A3 1.94132 -0.00002 0.00020 -0.00001 0.00019 1.94152 A4 1.87492 0.00000 -0.00001 -0.00006 -0.00008 1.87485 A5 1.87843 0.00002 -0.00012 0.00001 -0.00010 1.87832 A6 1.88920 0.00001 -0.00002 0.00004 0.00002 1.88922 A7 1.99380 0.00004 0.00012 0.00035 0.00047 1.99426 A8 1.91652 0.00000 -0.00011 -0.00005 -0.00016 1.91636 A9 1.91673 -0.00002 0.00000 -0.00011 -0.00011 1.91662 A10 1.88073 -0.00003 0.00005 -0.00015 -0.00010 1.88063 A11 1.88767 -0.00001 -0.00004 -0.00005 -0.00009 1.88758 A12 1.86358 0.00001 -0.00002 -0.00001 -0.00003 1.86355 A13 1.96117 -0.00004 0.00005 -0.00008 -0.00004 1.96114 A14 1.88693 0.00006 0.00023 0.00049 0.00072 1.88765 A15 1.91133 0.00000 0.00031 0.00010 0.00041 1.91174 A16 1.87776 -0.00004 -0.00035 -0.00040 -0.00075 1.87701 A17 1.90947 0.00001 -0.00004 -0.00020 -0.00023 1.90924 A18 1.91658 0.00000 -0.00021 0.00009 -0.00012 1.91646 A19 1.98811 -0.00001 -0.00020 -0.00002 -0.00023 1.98788 A20 1.88472 0.00000 0.00015 0.00002 0.00017 1.88490 A21 1.88487 -0.00001 0.00009 -0.00001 0.00008 1.88496 A22 1.91170 0.00000 0.00001 0.00000 0.00001 1.91170 A23 1.91781 0.00000 0.00002 -0.00005 -0.00003 1.91777 A24 1.87288 0.00001 -0.00006 0.00007 0.00001 1.87290 A25 1.98811 -0.00001 -0.00020 -0.00002 -0.00023 1.98788 A26 1.91170 0.00000 0.00001 0.00000 0.00001 1.91170 A27 1.91781 0.00000 0.00002 -0.00005 -0.00003 1.91777 A28 1.88472 0.00000 0.00015 0.00002 0.00017 1.88490 A29 1.88487 -0.00001 0.00009 -0.00001 0.00008 1.88496 A30 1.87288 0.00001 -0.00006 0.00007 0.00001 1.87290 A31 1.96117 -0.00004 0.00005 -0.00008 -0.00004 1.96114 A32 1.87776 -0.00004 -0.00035 -0.00040 -0.00075 1.87701 A33 1.90947 0.00001 -0.00004 -0.00020 -0.00023 1.90924 A34 1.88693 0.00006 0.00023 0.00049 0.00072 1.88765 A35 1.91133 0.00000 0.00031 0.00010 0.00041 1.91174 A36 1.91658 0.00000 -0.00021 0.00009 -0.00012 1.91646 A37 1.99380 0.00004 0.00012 0.00035 0.00047 1.99426 A38 1.88073 -0.00003 0.00005 -0.00015 -0.00010 1.88063 A39 1.88767 -0.00001 -0.00004 -0.00005 -0.00009 1.88758 A40 1.91652 0.00000 -0.00011 -0.00005 -0.00016 1.91636 A41 1.91673 -0.00002 0.00000 -0.00011 -0.00011 1.91662 A42 1.86358 0.00001 -0.00002 -0.00001 -0.00003 1.86355 A43 1.93213 0.00000 -0.00011 0.00004 -0.00007 1.93206 A44 1.94132 -0.00002 0.00020 -0.00001 0.00019 1.94152 A45 1.94509 0.00000 0.00005 -0.00002 0.00003 1.94512 A46 1.87843 0.00002 -0.00012 0.00001 -0.00010 1.87832 A47 1.87492 0.00000 -0.00001 -0.00006 -0.00008 1.87485 A48 1.88920 0.00001 -0.00002 0.00004 0.00002 1.88922 A49 2.18436 0.00019 -0.00002 0.00017 0.00015 2.18450 A50 2.07888 0.00002 0.00019 -0.00003 0.00016 2.07904 A51 2.06406 -0.00005 0.00013 -0.00025 -0.00012 2.06394 A52 2.14024 0.00003 -0.00033 0.00028 -0.00004 2.14020 A53 1.87479 -0.00003 -0.00013 0.00002 -0.00011 1.87468 A54 1.95001 -0.00002 -0.00011 -0.00025 -0.00035 1.94966 A55 1.95126 0.00002 0.00037 0.00026 0.00063 1.95189 A56 1.90136 0.00004 -0.00022 0.00012 -0.00010 1.90126 A57 1.90450 0.00003 -0.00010 0.00014 0.00003 1.90453 A58 1.88120 -0.00004 0.00018 -0.00027 -0.00010 1.88110 A59 2.18436 0.00019 -0.00002 0.00017 0.00015 2.18450 A60 2.07888 0.00002 0.00019 -0.00003 0.00016 2.07904 A61 2.06406 -0.00005 0.00013 -0.00025 -0.00012 2.06394 A62 2.14024 0.00003 -0.00033 0.00028 -0.00004 2.14020 A63 1.87479 -0.00003 -0.00013 0.00002 -0.00011 1.87468 A64 1.95126 0.00002 0.00037 0.00026 0.00063 1.95189 A65 1.95001 -0.00002 -0.00011 -0.00025 -0.00035 1.94966 A66 1.90450 0.00003 -0.00010 0.00014 0.00003 1.90453 A67 1.90136 0.00004 -0.00022 0.00012 -0.00010 1.90126 A68 1.88120 -0.00004 0.00018 -0.00027 -0.00010 1.88110 D1 -3.13775 0.00000 -0.00001 -0.00013 -0.00014 -3.13789 D2 -1.02284 0.00000 0.00006 -0.00012 -0.00007 -1.02291 D3 1.02135 0.00000 -0.00004 -0.00023 -0.00026 1.02109 D4 -1.05211 0.00000 -0.00007 -0.00020 -0.00026 -1.05237 D5 1.06280 -0.00001 0.00000 -0.00019 -0.00019 1.06261 D6 3.10700 0.00000 -0.00010 -0.00029 -0.00039 3.10661 D7 1.05786 0.00000 0.00008 -0.00017 -0.00009 1.05777 D8 -3.11042 0.00000 0.00015 -0.00016 -0.00002 -3.11044 D9 -1.06623 0.00000 0.00005 -0.00027 -0.00021 -1.06644 D10 3.10336 0.00001 0.00026 0.00000 0.00026 3.10361 D11 -1.11021 -0.00002 -0.00001 -0.00023 -0.00023 -1.11044 D12 0.97754 0.00002 0.00005 0.00024 0.00029 0.97783 D13 0.96877 0.00000 0.00028 -0.00005 0.00023 0.96900 D14 3.03838 -0.00003 0.00002 -0.00028 -0.00026 3.03813 D15 -1.15704 0.00001 0.00008 0.00018 0.00026 -1.15678 D16 -1.03984 0.00001 0.00031 0.00006 0.00036 -1.03948 D17 1.02978 -0.00002 0.00004 -0.00017 -0.00012 1.02965 D18 3.11753 0.00002 0.00010 0.00029 0.00039 3.11793 D19 -3.11370 0.00001 -0.00024 -0.00062 -0.00085 -3.11455 D20 -0.98612 0.00001 -0.00025 -0.00062 -0.00087 -0.98699 D21 1.03399 0.00002 -0.00019 -0.00053 -0.00072 1.03327 D22 1.09448 -0.00002 -0.00032 -0.00091 -0.00123 1.09325 D23 -3.06113 -0.00002 -0.00033 -0.00092 -0.00124 -3.06237 D24 -1.04101 -0.00001 -0.00027 -0.00082 -0.00110 -1.04211 D25 -0.98683 0.00000 0.00017 -0.00068 -0.00052 -0.98735 D26 1.14075 -0.00001 0.00016 -0.00069 -0.00053 1.14021 D27 -3.12233 0.00000 0.00021 -0.00059 -0.00038 -3.12271 D28 2.04636 -0.00001 -0.00324 -0.00377 -0.00700 2.03936 D29 -2.11484 -0.00004 -0.00325 -0.00382 -0.00707 -2.12191 D30 -0.03807 -0.00004 -0.00362 -0.00424 -0.00786 -0.04594 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02898 0.00000 0.00006 0.00001 0.00008 -1.02891 D33 1.02430 0.00001 0.00001 0.00007 0.00008 1.02437 D34 1.02898 0.00000 -0.00006 -0.00001 -0.00008 1.02891 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08831 0.00001 -0.00005 0.00005 0.00000 -1.08831 D37 -1.02430 -0.00001 -0.00001 -0.00007 -0.00008 -1.02437 D38 1.08831 -0.00001 0.00005 -0.00005 0.00000 1.08831 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 3.11370 -0.00001 0.00024 0.00062 0.00085 3.11455 D41 -1.09448 0.00002 0.00032 0.00091 0.00123 -1.09325 D42 0.98683 0.00000 -0.00017 0.00068 0.00052 0.98735 D43 0.98612 -0.00001 0.00025 0.00062 0.00087 0.98699 D44 3.06113 0.00002 0.00033 0.00092 0.00124 3.06237 D45 -1.14075 0.00001 -0.00016 0.00069 0.00053 -1.14021 D46 -1.03399 -0.00002 0.00019 0.00053 0.00072 -1.03327 D47 1.04101 0.00001 0.00027 0.00082 0.00110 1.04211 D48 3.12233 0.00000 -0.00021 0.00059 0.00038 3.12271 D49 -3.10336 -0.00001 -0.00026 0.00000 -0.00026 -3.10361 D50 -0.96877 0.00000 -0.00028 0.00005 -0.00023 -0.96900 D51 1.03984 -0.00001 -0.00031 -0.00006 -0.00036 1.03948 D52 1.11021 0.00002 0.00001 0.00023 0.00023 1.11044 D53 -3.03838 0.00003 -0.00002 0.00028 0.00026 -3.03813 D54 -1.02978 0.00002 -0.00004 0.00017 0.00012 -1.02965 D55 -0.97754 -0.00002 -0.00005 -0.00024 -0.00029 -0.97783 D56 1.15704 -0.00001 -0.00008 -0.00018 -0.00026 1.15678 D57 -3.11753 -0.00002 -0.00010 -0.00029 -0.00039 -3.11793 D58 2.11484 0.00004 0.00325 0.00382 0.00707 2.12191 D59 -2.04636 0.00001 0.00324 0.00377 0.00700 -2.03936 D60 0.03807 0.00004 0.00362 0.00424 0.00786 0.04594 D61 3.13775 0.00000 0.00001 0.00013 0.00014 3.13789 D62 -1.05786 0.00000 -0.00008 0.00017 0.00009 -1.05777 D63 1.05211 0.00000 0.00007 0.00020 0.00026 1.05237 D64 1.02284 0.00000 -0.00006 0.00012 0.00007 1.02291 D65 3.11042 0.00000 -0.00015 0.00016 0.00002 3.11044 D66 -1.06280 0.00001 0.00000 0.00019 0.00019 -1.06261 D67 -1.02135 0.00000 0.00004 0.00023 0.00026 -1.02109 D68 1.06623 0.00000 -0.00005 0.00027 0.00021 1.06644 D69 -3.10700 0.00000 0.00010 0.00029 0.00039 -3.10661 D70 0.01819 -0.00004 -0.00183 -0.00318 -0.00501 0.01318 D71 -3.12179 -0.00004 -0.00135 -0.00247 -0.00382 -3.12561 D72 3.12355 0.00001 -0.00031 0.00056 0.00025 3.12381 D73 -1.07536 0.00003 -0.00072 0.00058 -0.00015 -1.07551 D74 1.03470 -0.00002 -0.00031 0.00023 -0.00008 1.03462 D75 -0.01973 0.00001 -0.00081 -0.00018 -0.00099 -0.02072 D76 2.06454 0.00003 -0.00123 -0.00016 -0.00139 2.06315 D77 -2.10859 -0.00002 -0.00081 -0.00051 -0.00132 -2.10991 D78 -0.01819 0.00004 0.00183 0.00318 0.00501 -0.01318 D79 3.12179 0.00004 0.00135 0.00247 0.00382 3.12561 D80 -3.12355 -0.00001 0.00031 -0.00056 -0.00025 -3.12381 D81 -1.03470 0.00002 0.00031 -0.00023 0.00008 -1.03462 D82 1.07536 -0.00003 0.00072 -0.00058 0.00015 1.07551 D83 0.01973 -0.00001 0.00081 0.00018 0.00099 0.02072 D84 2.10859 0.00002 0.00081 0.00051 0.00132 2.10991 D85 -2.06454 -0.00003 0.00123 0.00016 0.00139 -2.06315 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.018985 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-1.228473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018133 -0.013195 -0.033425 2 6 0 0.022132 0.016406 1.497474 3 6 0 1.420339 0.050626 2.122842 4 6 0 1.373175 0.133186 3.651809 5 6 0 2.753671 0.207224 4.312257 6 6 0 2.706507 0.289784 5.841224 7 6 0 4.104714 0.324004 6.466592 8 6 0 4.108713 0.353606 7.997491 9 1 0 5.134019 0.373465 8.381560 10 1 0 3.594871 1.242178 8.378370 11 1 0 3.617781 -0.533503 8.417234 12 1 0 4.652465 -0.558231 6.110269 13 1 0 4.632413 1.203455 6.076143 14 8 0 2.024592 1.520522 6.191682 15 6 0 0.895138 1.603109 6.945300 16 6 0 0.278266 0.328303 7.494900 17 1 0 -0.597178 0.614648 8.078193 18 1 0 -0.034991 -0.348761 6.692737 19 1 0 0.975819 -0.216755 8.139081 20 8 0 0.421103 2.695696 7.147372 21 1 0 2.150128 -0.567838 6.234771 22 1 0 3.338924 -0.678750 4.038722 23 1 0 3.298684 1.086381 3.941370 24 1 0 0.787922 1.019161 3.925344 25 1 0 0.828162 -0.745971 4.022696 26 8 0 2.102255 -1.180112 1.772384 27 6 0 3.231708 -1.262699 1.018766 28 6 0 3.848580 0.012107 0.469166 29 1 0 4.724024 -0.274238 -0.114127 30 1 0 3.151027 0.557165 -0.175015 31 1 0 4.161837 0.689172 1.271329 32 8 0 3.705743 -2.355286 0.816695 33 1 0 1.976718 0.908249 1.729295 34 1 0 -0.525619 0.898641 1.853797 35 1 0 -0.505567 -0.863045 1.887924 36 1 0 -1.007172 -0.033054 -0.417494 37 1 0 0.509065 0.873913 -0.453167 38 1 0 0.531975 -0.901768 -0.414304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531190 0.000000 3 C 2.572886 1.532071 0.000000 4 C 3.929187 2.545607 1.531920 0.000000 5 C 5.139718 3.926923 2.568235 1.532137 0.000000 6 C 6.467661 5.113586 3.941799 2.568235 1.531920 7 C 7.685315 6.438496 5.113586 3.926923 2.545607 8 C 9.020143 7.685315 6.467661 5.139718 3.929187 9 H 9.855646 8.581930 7.284723 6.047497 4.717300 10 H 9.226446 7.849440 6.729042 5.339117 4.279255 11 H 9.200098 7.817555 6.692482 5.309614 4.259835 12 H 7.714860 6.561102 5.168840 4.156420 2.724736 13 H 7.752331 6.605149 5.222549 4.200655 2.762868 14 O 6.717895 5.320507 4.368200 2.966479 2.405940 15 C 7.216937 5.740956 5.093342 3.638169 3.512201 16 C 7.540555 6.010990 5.499131 4.000781 4.033796 17 H 8.159114 6.636814 6.313058 4.868980 5.057318 18 H 6.734737 5.208394 4.812633 3.385624 3.708429 19 H 8.230944 6.713778 6.038560 4.518402 4.240884 20 O 7.685331 6.265709 5.765480 4.437550 4.435227 21 H 6.644043 5.226059 4.221735 2.786895 2.158946 22 H 5.296508 4.235835 2.807766 2.161739 1.096491 23 H 5.269732 4.225313 2.812118 2.167951 1.098869 24 H 4.162954 2.736147 2.141734 1.096491 2.161739 25 H 4.200622 2.758197 2.143521 1.098869 2.167951 26 O 2.994361 2.415397 1.450015 2.405940 2.966479 27 C 3.604917 3.488073 2.494968 3.512201 3.638169 28 C 3.863361 3.962215 2.938109 4.033796 4.000781 29 H 4.713816 4.978908 4.002987 5.057318 4.868980 30 H 3.187535 3.588819 2.920960 4.240884 4.518402 31 H 4.400680 4.200109 2.940855 3.708429 3.385624 32 O 4.450455 4.433664 3.566161 4.435227 4.437550 33 H 2.791468 2.160910 1.095424 2.158946 2.786895 34 H 2.165345 1.097878 2.139689 2.724736 4.156420 35 H 2.165199 1.097429 2.144551 2.762868 4.200655 36 H 1.095060 2.174630 3.514701 4.717300 6.047497 37 H 1.097342 2.185732 2.853778 4.259835 5.309614 38 H 1.094835 2.181256 2.851904 4.279255 5.339117 6 7 8 9 10 6 C 0.000000 7 C 1.532071 0.000000 8 C 2.572886 1.531190 0.000000 9 H 3.514701 2.174630 1.095060 0.000000 10 H 2.851904 2.181256 1.094835 1.767385 0.000000 11 H 2.853778 2.185732 1.097342 1.767156 1.776254 12 H 2.139689 1.097878 2.165345 2.501742 3.082898 13 H 2.144551 1.097429 2.165199 2.501088 2.525519 14 O 1.450015 2.415397 2.994361 3.972385 2.706447 15 C 2.494968 3.488073 3.604917 4.641441 3.077746 16 C 2.938109 3.962215 3.863361 4.936248 3.551838 17 H 4.002987 4.978908 4.713816 5.744285 4.249373 18 H 2.940855 4.200109 4.400680 5.485653 4.306779 19 H 2.920960 3.588819 3.187535 4.206873 3.007520 20 O 3.566161 4.433664 4.450455 5.396994 3.701469 21 H 1.095424 2.160910 2.791468 3.794517 3.155702 22 H 2.141734 2.736147 4.162954 4.815575 4.752685 23 H 2.143521 2.758197 4.200622 4.857159 4.449603 24 H 2.807766 4.235835 5.296508 6.258062 5.268599 25 H 2.812118 4.225313 5.269732 6.228421 5.529856 26 O 4.368200 5.320507 6.717895 7.435482 7.192666 27 C 5.093342 5.740956 7.216937 7.778596 7.782677 28 C 5.499131 6.010990 7.540555 8.024270 8.008305 29 H 6.313058 6.636814 8.159114 8.530200 8.700403 30 H 6.038560 6.713778 8.230944 8.785270 8.592242 31 H 4.812633 5.208394 6.734737 7.183327 7.151035 32 O 5.765480 6.265709 7.685331 8.167817 8.374543 33 H 4.221735 5.226059 6.644043 7.382897 6.851286 34 H 5.168840 6.561102 7.714860 8.655576 7.724409 35 H 5.222549 6.605149 7.752331 8.689143 7.960619 36 H 7.284723 8.581930 9.855646 10.737916 10.008608 37 H 6.692482 7.817555 9.200098 9.984641 9.362364 38 H 6.729042 7.849440 9.226446 10.008608 9.554525 11 12 13 14 15 11 H 0.000000 12 H 2.528491 0.000000 13 H 3.086618 1.762131 0.000000 14 O 3.422039 3.351650 2.629566 0.000000 15 C 3.760915 4.414315 3.857770 1.360304 0.000000 16 C 3.570122 4.672982 4.662335 2.483831 1.519119 17 H 4.381675 5.727750 5.630588 3.354580 2.118374 18 H 4.043607 4.728149 4.957240 2.826156 2.176862 19 H 2.675380 4.213123 4.432087 2.812546 2.177964 20 O 4.717947 5.437650 4.594502 2.205800 1.208010 21 H 2.630271 2.505450 3.053585 2.092574 2.606313 22 H 4.389786 2.455854 3.060538 3.346566 4.430256 23 H 4.770660 3.039999 2.519880 2.622154 3.881705 24 H 5.531359 4.711343 4.409083 2.630019 3.077763 25 H 5.209518 4.361020 4.742281 3.357519 3.750237 26 O 6.846090 5.070261 5.532217 5.179734 5.996875 27 C 7.444333 5.332750 5.798357 5.996875 6.985429 28 C 7.970115 5.726566 5.785490 6.192692 7.293451 29 H 8.606689 6.231282 6.364857 7.090227 8.247443 30 H 8.673762 6.557683 6.456715 6.536951 7.542010 31 H 7.270136 5.021162 4.855117 5.428520 6.610639 32 O 7.816318 5.669887 6.417566 6.836567 7.818452 33 H 7.035642 5.338831 5.102445 4.504449 5.372090 34 H 7.892876 6.859488 6.672811 5.070261 5.332750 35 H 7.729327 6.672811 6.943374 5.532217 5.798357 36 H 9.984641 8.655576 8.689143 7.435482 7.778596 37 H 9.504154 7.892876 7.729327 6.846090 7.444333 38 H 9.362364 7.724409 7.960619 7.192666 7.782677 16 17 18 19 20 16 C 0.000000 17 H 1.090241 0.000000 18 H 1.095450 1.778679 0.000000 19 H 1.094823 1.780241 1.769484 0.000000 20 O 2.397025 2.496815 3.111822 3.126271 0.000000 21 H 2.427934 3.513427 2.243318 2.264654 3.804343 22 H 4.725141 5.786459 4.305345 4.755065 5.437303 23 H 4.724953 5.702068 4.554453 4.971382 4.598783 24 H 3.671344 4.396395 3.194818 4.395267 3.650587 25 H 3.675956 4.508873 2.834066 4.152890 4.666301 26 O 6.192692 7.090227 5.428520 6.536951 6.836567 27 C 7.293451 8.247443 6.610639 7.542010 7.818452 28 C 7.887209 8.833183 7.344739 8.193456 7.971680 29 H 8.833183 9.809150 8.305852 9.064644 8.947904 30 H 8.193456 9.064644 7.624790 8.628711 8.102045 31 H 7.344739 8.305852 6.934143 7.624790 7.248938 32 O 7.971680 8.947904 7.248938 8.102045 8.739493 33 H 6.038483 6.857087 5.501164 6.584283 5.913582 34 H 5.726566 6.231282 5.021162 6.557683 5.669887 35 H 5.785490 6.364857 4.855117 6.456715 6.417566 36 H 8.024270 8.530200 7.183327 8.785270 8.167817 37 H 7.970115 8.606689 7.270136 8.673762 7.816318 38 H 8.008305 8.700403 7.151035 8.592242 8.374543 21 22 23 24 25 21 H 0.000000 22 H 2.499634 0.000000 23 H 3.052099 1.768272 0.000000 24 H 3.115706 3.066491 2.511713 0.000000 25 H 2.583138 2.511713 3.076947 1.768272 0.000000 26 O 4.504449 2.630019 3.357519 3.346566 2.622154 27 C 5.372090 3.077763 3.750237 4.430256 3.881705 28 C 6.038483 3.671344 3.675956 4.725141 4.724953 29 H 6.857087 4.396395 4.508873 5.786459 5.702068 30 H 6.584283 4.395267 4.152890 4.755065 4.971382 31 H 5.501164 3.194818 2.834066 4.305345 4.554453 32 O 5.913582 3.650587 4.666301 5.437303 4.598783 33 H 4.744282 3.115706 2.583138 2.499634 3.052099 34 H 5.338831 4.711343 4.361020 2.455854 3.039999 35 H 5.102445 4.409083 4.742281 3.060538 2.519880 36 H 7.382897 6.258062 6.228421 4.815575 4.857159 37 H 7.035642 5.531359 5.209518 4.389786 4.770660 38 H 6.851286 5.268599 5.529856 4.752685 4.449603 26 27 28 29 30 26 O 0.000000 27 C 1.360304 0.000000 28 C 2.483831 1.519119 0.000000 29 H 3.354580 2.118374 1.090241 0.000000 30 H 2.812546 2.177964 1.094823 1.780241 0.000000 31 H 2.826156 2.176862 1.095450 1.778679 1.769484 32 O 2.205800 1.208010 2.397025 2.496815 3.126271 33 H 2.092574 2.606313 2.427934 3.513427 2.264654 34 H 3.351650 4.414315 4.672982 5.727750 4.213123 35 H 2.629566 3.857770 4.662335 5.630588 4.432087 36 H 3.972385 4.641441 4.936248 5.744285 4.206873 37 H 3.422039 3.760915 3.570122 4.381675 2.675380 38 H 2.706447 3.077746 3.551838 4.249373 3.007520 31 32 33 34 35 31 H 0.000000 32 O 3.111822 0.000000 33 H 2.243318 3.804343 0.000000 34 H 4.728149 5.437650 2.505450 0.000000 35 H 4.957240 4.594502 3.053585 1.762131 0.000000 36 H 5.485653 5.396994 3.794517 2.501742 2.501088 37 H 4.043607 4.717947 2.630271 2.528491 3.086618 38 H 4.306779 3.701469 3.155702 3.082898 2.525519 36 37 38 36 H 0.000000 37 H 1.767156 0.000000 38 H 1.767385 1.776254 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045290 -0.183400 -4.015458 2 6 0 -2.041291 -0.153799 -2.484559 3 6 0 -0.643084 -0.119579 -1.859191 4 6 0 -0.690248 -0.037019 -0.330224 5 6 0 0.690248 0.037019 0.330224 6 6 0 0.643084 0.119579 1.859191 7 6 0 2.041291 0.153799 2.484559 8 6 0 2.045290 0.183400 4.015458 9 1 0 3.070595 0.203260 4.399527 10 1 0 1.531448 1.071973 4.396337 11 1 0 1.554358 -0.703708 4.435200 12 1 0 2.589042 -0.728436 2.128236 13 1 0 2.568990 1.033250 2.094110 14 8 0 -0.038831 1.350317 2.209649 15 6 0 -1.168285 1.432904 2.963267 16 6 0 -1.785157 0.158098 3.512867 17 1 0 -2.660601 0.444443 4.096160 18 1 0 -2.098414 -0.518967 2.710704 19 1 0 -1.087604 -0.386960 4.157048 20 8 0 -1.642320 2.525491 3.165339 21 1 0 0.086705 -0.738044 2.252738 22 1 0 1.275501 -0.848955 0.056689 23 1 0 1.235261 0.916176 -0.040663 24 1 0 -1.275501 0.848955 -0.056689 25 1 0 -1.235261 -0.916176 0.040663 26 8 0 0.038831 -1.350317 -2.209649 27 6 0 1.168285 -1.432904 -2.963267 28 6 0 1.785157 -0.158098 -3.512867 29 1 0 2.660601 -0.444443 -4.096160 30 1 0 1.087604 0.386960 -4.157048 31 1 0 2.098414 0.518967 -2.710704 32 8 0 1.642320 -2.525491 -3.165339 33 1 0 -0.086705 0.738044 -2.252738 34 1 0 -2.589042 0.728436 -2.128236 35 1 0 -2.568990 -1.033250 -2.094110 36 1 0 -3.070595 -0.203260 -4.399527 37 1 0 -1.554358 0.703708 -4.435200 38 1 0 -1.531448 -1.071973 -4.396337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7454181 0.2399746 0.1985956 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.9454238720 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000010 -0.000024 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.449460345 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002337 -0.000013362 -0.000012485 2 6 -0.000055944 0.000015806 -0.000039843 3 6 0.000134197 -0.000249877 -0.000091212 4 6 -0.000047974 0.000008211 0.000064114 5 6 0.000047974 -0.000008211 -0.000064114 6 6 -0.000134197 0.000249877 0.000091212 7 6 0.000055944 -0.000015806 0.000039843 8 6 -0.000002337 0.000013362 0.000012485 9 1 0.000024742 -0.000007628 -0.000006512 10 1 -0.000005750 0.000010599 -0.000022541 11 1 0.000007316 -0.000010883 0.000002529 12 1 -0.000008252 -0.000013919 -0.000028586 13 1 0.000006333 0.000013865 -0.000011915 14 8 0.000153037 -0.000254538 -0.000167651 15 6 -0.000182031 0.000282306 0.000135891 16 6 -0.000119649 -0.000017336 0.000055337 17 1 0.000013974 0.000031241 -0.000003026 18 1 0.000067970 -0.000028846 -0.000012915 19 1 0.000041771 -0.000025917 -0.000021654 20 8 0.000101519 -0.000141565 -0.000018131 21 1 0.000010296 -0.000034902 -0.000000938 22 1 -0.000012706 -0.000008174 0.000000958 23 1 -0.000001701 0.000010100 0.000005101 24 1 0.000012706 0.000008174 -0.000000958 25 1 0.000001701 -0.000010100 -0.000005101 26 8 -0.000153037 0.000254538 0.000167651 27 6 0.000182031 -0.000282306 -0.000135891 28 6 0.000119649 0.000017336 -0.000055337 29 1 -0.000013974 -0.000031241 0.000003026 30 1 -0.000041771 0.000025917 0.000021654 31 1 -0.000067970 0.000028846 0.000012915 32 8 -0.000101519 0.000141565 0.000018131 33 1 -0.000010296 0.000034902 0.000000938 34 1 0.000008252 0.000013919 0.000028586 35 1 -0.000006333 -0.000013865 0.000011915 36 1 -0.000024742 0.000007628 0.000006512 37 1 -0.000007316 0.000010883 -0.000002529 38 1 0.000005750 -0.000010599 0.000022541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282306 RMS 0.000084904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181357 RMS 0.000038273 Search for a local minimum. Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.71D-06 DEPred=-1.23D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 4.2426D-01 6.2321D-02 Trust test= 1.39D+00 RLast= 2.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00236 0.00280 Eigenvalues --- 0.00301 0.00306 0.00468 0.00773 0.00807 Eigenvalues --- 0.01061 0.01417 0.01889 0.02005 0.03321 Eigenvalues --- 0.03347 0.03441 0.03511 0.04031 0.04204 Eigenvalues --- 0.04727 0.04731 0.04818 0.04838 0.04898 Eigenvalues --- 0.04955 0.05207 0.05399 0.05399 0.05512 Eigenvalues --- 0.05514 0.07117 0.07135 0.07338 0.07594 Eigenvalues --- 0.07647 0.07720 0.08501 0.08544 0.08553 Eigenvalues --- 0.08583 0.12324 0.12336 0.12362 0.12423 Eigenvalues --- 0.15444 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16050 Eigenvalues --- 0.16163 0.16396 0.16472 0.17355 0.19458 Eigenvalues --- 0.20101 0.21498 0.21952 0.21966 0.22321 Eigenvalues --- 0.24745 0.25000 0.25000 0.25000 0.27354 Eigenvalues --- 0.27736 0.28189 0.28253 0.28910 0.28956 Eigenvalues --- 0.29068 0.30117 0.31470 0.31931 0.31945 Eigenvalues --- 0.31967 0.31986 0.32011 0.32047 0.32057 Eigenvalues --- 0.32103 0.32113 0.32133 0.32161 0.32172 Eigenvalues --- 0.32187 0.32190 0.32201 0.32208 0.32219 Eigenvalues --- 0.32254 0.32275 0.32319 0.32432 0.32948 Eigenvalues --- 0.33980 0.39351 0.42343 0.44544 0.49774 Eigenvalues --- 0.56707 0.93609 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.09824408D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20895 -1.18797 -0.40767 0.39357 -0.00688 Iteration 1 RMS(Cart)= 0.00477116 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 6.43D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 0.00000 0.00007 -0.00008 -0.00001 2.89352 R2 2.06936 0.00002 0.00004 -0.00005 0.00000 2.06936 R3 2.07368 0.00001 -0.00002 0.00001 -0.00001 2.07367 R4 2.06894 0.00001 -0.00005 0.00006 0.00001 2.06895 R5 2.89519 0.00004 0.00022 -0.00004 0.00018 2.89537 R6 2.07469 0.00001 -0.00005 0.00005 0.00000 2.07469 R7 2.07384 0.00002 0.00000 0.00000 0.00000 2.07384 R8 2.89491 0.00006 0.00022 -0.00003 0.00019 2.89510 R9 2.74013 -0.00018 -0.00040 -0.00034 -0.00074 2.73939 R10 2.07005 0.00002 0.00008 0.00001 0.00009 2.07014 R11 2.89532 -0.00001 0.00006 -0.00009 -0.00003 2.89529 R12 2.07207 0.00000 -0.00011 0.00005 -0.00006 2.07201 R13 2.07656 0.00001 -0.00004 0.00002 -0.00002 2.07654 R14 2.89491 0.00006 0.00022 -0.00003 0.00019 2.89510 R15 2.07207 0.00000 -0.00011 0.00005 -0.00006 2.07201 R16 2.07656 0.00001 -0.00004 0.00002 -0.00002 2.07654 R17 2.89519 0.00004 0.00022 -0.00004 0.00018 2.89537 R18 2.74013 -0.00018 -0.00040 -0.00034 -0.00074 2.73939 R19 2.07005 0.00002 0.00008 0.00001 0.00009 2.07014 R20 2.89353 0.00000 0.00007 -0.00008 -0.00001 2.89352 R21 2.07469 0.00001 -0.00005 0.00005 0.00000 2.07469 R22 2.07384 0.00002 0.00000 0.00000 0.00000 2.07384 R23 2.06936 0.00002 0.00004 -0.00005 0.00000 2.06936 R24 2.06894 0.00001 -0.00005 0.00006 0.00001 2.06895 R25 2.07368 0.00001 -0.00002 0.00001 -0.00001 2.07367 R26 2.57060 0.00016 0.00024 0.00017 0.00041 2.57102 R27 2.87072 0.00006 0.00007 -0.00003 0.00004 2.87076 R28 2.28281 -0.00017 -0.00019 -0.00003 -0.00022 2.28259 R29 2.06026 0.00000 0.00003 -0.00008 -0.00004 2.06022 R30 2.07010 0.00001 0.00005 0.00001 0.00005 2.07016 R31 2.06892 0.00002 -0.00007 0.00003 -0.00005 2.06887 R32 2.57060 0.00016 0.00024 0.00017 0.00041 2.57102 R33 2.87072 0.00006 0.00007 -0.00003 0.00004 2.87076 R34 2.28281 -0.00017 -0.00019 -0.00003 -0.00022 2.28259 R35 2.06026 0.00000 0.00003 -0.00008 -0.00004 2.06022 R36 2.06892 0.00002 -0.00007 0.00003 -0.00005 2.06887 R37 2.07010 0.00001 0.00005 0.00001 0.00005 2.07016 A1 1.93206 -0.00001 -0.00003 -0.00009 -0.00013 1.93193 A2 1.94512 0.00001 0.00003 0.00005 0.00008 1.94520 A3 1.94152 -0.00003 -0.00003 0.00004 0.00001 1.94153 A4 1.87485 0.00000 -0.00010 0.00004 -0.00006 1.87478 A5 1.87832 0.00002 0.00007 -0.00006 0.00002 1.87834 A6 1.88922 0.00001 0.00007 0.00002 0.00008 1.88931 A7 1.99426 0.00001 0.00050 -0.00017 0.00032 1.99458 A8 1.91636 0.00002 -0.00003 0.00015 0.00012 1.91648 A9 1.91662 0.00000 -0.00008 -0.00002 -0.00010 1.91652 A10 1.88063 -0.00002 -0.00036 0.00015 -0.00021 1.88042 A11 1.88758 0.00000 -0.00005 -0.00016 -0.00020 1.88737 A12 1.86355 0.00000 -0.00001 0.00006 0.00005 1.86360 A13 1.96114 -0.00005 -0.00025 -0.00022 -0.00047 1.96066 A14 1.88765 0.00001 0.00063 0.00014 0.00076 1.88841 A15 1.91174 0.00000 0.00020 -0.00019 0.00001 1.91174 A16 1.87701 0.00003 -0.00044 0.00021 -0.00023 1.87678 A17 1.90924 0.00001 -0.00017 -0.00015 -0.00033 1.90891 A18 1.91646 0.00000 0.00004 0.00025 0.00029 1.91675 A19 1.98788 0.00001 -0.00005 -0.00017 -0.00023 1.98765 A20 1.88490 0.00000 0.00005 0.00012 0.00017 1.88506 A21 1.88496 -0.00001 0.00004 -0.00004 0.00000 1.88496 A22 1.91170 -0.00001 -0.00015 0.00010 -0.00006 1.91165 A23 1.91777 0.00000 0.00002 0.00000 0.00002 1.91779 A24 1.87290 0.00001 0.00011 0.00001 0.00012 1.87302 A25 1.98788 0.00001 -0.00005 -0.00017 -0.00023 1.98765 A26 1.91170 -0.00001 -0.00015 0.00010 -0.00006 1.91165 A27 1.91777 0.00000 0.00002 0.00000 0.00002 1.91779 A28 1.88490 0.00000 0.00005 0.00012 0.00017 1.88506 A29 1.88496 -0.00001 0.00004 -0.00004 0.00000 1.88496 A30 1.87290 0.00001 0.00011 0.00001 0.00012 1.87302 A31 1.96114 -0.00005 -0.00025 -0.00022 -0.00047 1.96066 A32 1.87701 0.00003 -0.00044 0.00021 -0.00023 1.87678 A33 1.90924 0.00001 -0.00017 -0.00015 -0.00033 1.90891 A34 1.88765 0.00001 0.00063 0.00014 0.00076 1.88841 A35 1.91174 0.00000 0.00020 -0.00019 0.00001 1.91174 A36 1.91646 0.00000 0.00004 0.00025 0.00029 1.91675 A37 1.99426 0.00001 0.00050 -0.00017 0.00032 1.99458 A38 1.88063 -0.00002 -0.00036 0.00015 -0.00021 1.88042 A39 1.88758 0.00000 -0.00005 -0.00016 -0.00020 1.88737 A40 1.91636 0.00002 -0.00003 0.00015 0.00012 1.91648 A41 1.91662 0.00000 -0.00008 -0.00002 -0.00010 1.91652 A42 1.86355 0.00000 -0.00001 0.00006 0.00005 1.86360 A43 1.93206 -0.00001 -0.00003 -0.00009 -0.00013 1.93193 A44 1.94152 -0.00003 -0.00003 0.00004 0.00001 1.94153 A45 1.94512 0.00001 0.00003 0.00005 0.00008 1.94520 A46 1.87832 0.00002 0.00007 -0.00006 0.00002 1.87834 A47 1.87485 0.00000 -0.00010 0.00004 -0.00006 1.87478 A48 1.88922 0.00001 0.00007 0.00002 0.00008 1.88931 A49 2.18450 0.00012 0.00053 -0.00004 0.00049 2.18500 A50 2.07904 -0.00004 0.00001 -0.00026 -0.00025 2.07880 A51 2.06394 0.00000 -0.00020 0.00016 -0.00004 2.06390 A52 2.14020 0.00004 0.00019 0.00010 0.00028 2.14048 A53 1.87468 -0.00002 -0.00013 0.00017 0.00004 1.87472 A54 1.94966 -0.00002 -0.00040 -0.00008 -0.00049 1.94917 A55 1.95189 -0.00002 0.00048 -0.00023 0.00024 1.95213 A56 1.90126 0.00005 0.00029 0.00010 0.00039 1.90165 A57 1.90453 0.00003 0.00032 -0.00002 0.00030 1.90483 A58 1.88110 -0.00003 -0.00053 0.00007 -0.00046 1.88064 A59 2.18450 0.00012 0.00053 -0.00004 0.00049 2.18500 A60 2.07904 -0.00004 0.00001 -0.00026 -0.00025 2.07880 A61 2.06394 0.00000 -0.00020 0.00016 -0.00004 2.06390 A62 2.14020 0.00004 0.00019 0.00010 0.00028 2.14048 A63 1.87468 -0.00002 -0.00013 0.00017 0.00004 1.87472 A64 1.95189 -0.00002 0.00048 -0.00023 0.00024 1.95213 A65 1.94966 -0.00002 -0.00040 -0.00008 -0.00049 1.94917 A66 1.90453 0.00003 0.00032 -0.00002 0.00030 1.90483 A67 1.90126 0.00005 0.00029 0.00010 0.00039 1.90165 A68 1.88110 -0.00003 -0.00053 0.00007 -0.00046 1.88064 D1 -3.13789 0.00000 -0.00009 -0.00051 -0.00061 -3.13850 D2 -1.02291 -0.00001 -0.00024 -0.00033 -0.00057 -1.02348 D3 1.02109 0.00000 -0.00032 -0.00018 -0.00050 1.02059 D4 -1.05237 0.00000 -0.00022 -0.00050 -0.00072 -1.05309 D5 1.06261 -0.00001 -0.00037 -0.00031 -0.00068 1.06193 D6 3.10661 0.00000 -0.00045 -0.00016 -0.00061 3.10600 D7 1.05777 0.00000 -0.00014 -0.00041 -0.00055 1.05722 D8 -3.11044 -0.00001 -0.00028 -0.00023 -0.00051 -3.11095 D9 -1.06644 0.00000 -0.00036 -0.00008 -0.00044 -1.06688 D10 3.10361 -0.00001 -0.00050 0.00097 0.00047 3.10408 D11 -1.11044 0.00000 -0.00079 0.00118 0.00039 -1.11005 D12 0.97783 0.00001 -0.00025 0.00145 0.00120 0.97903 D13 0.96900 -0.00002 -0.00053 0.00078 0.00025 0.96925 D14 3.03813 -0.00001 -0.00082 0.00099 0.00018 3.03830 D15 -1.15678 0.00000 -0.00028 0.00126 0.00098 -1.15580 D16 -1.03948 -0.00001 -0.00031 0.00072 0.00041 -1.03907 D17 1.02965 0.00000 -0.00059 0.00093 0.00033 1.02999 D18 3.11793 0.00001 -0.00006 0.00120 0.00114 3.11907 D19 -3.11455 0.00001 0.00005 0.00021 0.00025 -3.11430 D20 -0.98699 0.00001 -0.00015 0.00030 0.00015 -0.98684 D21 1.03327 0.00001 0.00003 0.00035 0.00038 1.03365 D22 1.09325 0.00001 -0.00030 0.00004 -0.00026 1.09300 D23 -3.06237 0.00000 -0.00049 0.00013 -0.00036 -3.06273 D24 -1.04211 0.00001 -0.00031 0.00018 -0.00013 -1.04224 D25 -0.98735 -0.00001 0.00000 -0.00029 -0.00028 -0.98763 D26 1.14021 -0.00002 -0.00019 -0.00019 -0.00039 1.13983 D27 -3.12271 -0.00001 -0.00001 -0.00015 -0.00016 -3.12287 D28 2.03936 0.00000 -0.00633 -0.00187 -0.00821 2.03115 D29 -2.12191 -0.00004 -0.00653 -0.00194 -0.00847 -2.13038 D30 -0.04594 -0.00001 -0.00697 -0.00187 -0.00884 -0.05478 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02891 0.00000 -0.00008 0.00010 0.00002 -1.02889 D33 1.02437 0.00000 -0.00003 0.00017 0.00015 1.02452 D34 1.02891 0.00000 0.00008 -0.00010 -0.00002 1.02889 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08831 0.00000 0.00005 0.00007 0.00013 -1.08818 D37 -1.02437 0.00000 0.00003 -0.00017 -0.00015 -1.02452 D38 1.08831 0.00000 -0.00005 -0.00007 -0.00013 1.08818 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 3.11455 -0.00001 -0.00005 -0.00021 -0.00025 3.11430 D41 -1.09325 -0.00001 0.00030 -0.00004 0.00026 -1.09300 D42 0.98735 0.00001 0.00000 0.00029 0.00028 0.98763 D43 0.98699 -0.00001 0.00015 -0.00030 -0.00015 0.98684 D44 3.06237 0.00000 0.00049 -0.00013 0.00036 3.06273 D45 -1.14021 0.00002 0.00019 0.00019 0.00039 -1.13983 D46 -1.03327 -0.00001 -0.00003 -0.00035 -0.00038 -1.03365 D47 1.04211 -0.00001 0.00031 -0.00018 0.00013 1.04224 D48 3.12271 0.00001 0.00001 0.00015 0.00016 3.12287 D49 -3.10361 0.00001 0.00050 -0.00097 -0.00047 -3.10408 D50 -0.96900 0.00002 0.00053 -0.00078 -0.00025 -0.96925 D51 1.03948 0.00001 0.00031 -0.00072 -0.00041 1.03907 D52 1.11044 0.00000 0.00079 -0.00118 -0.00039 1.11005 D53 -3.03813 0.00001 0.00082 -0.00099 -0.00018 -3.03830 D54 -1.02965 0.00000 0.00059 -0.00093 -0.00033 -1.02999 D55 -0.97783 -0.00001 0.00025 -0.00145 -0.00120 -0.97903 D56 1.15678 0.00000 0.00028 -0.00126 -0.00098 1.15580 D57 -3.11793 -0.00001 0.00006 -0.00120 -0.00114 -3.11907 D58 2.12191 0.00004 0.00653 0.00194 0.00847 2.13038 D59 -2.03936 0.00000 0.00633 0.00187 0.00821 -2.03115 D60 0.04594 0.00001 0.00697 0.00187 0.00884 0.05478 D61 3.13789 0.00000 0.00009 0.00051 0.00061 3.13850 D62 -1.05777 0.00000 0.00014 0.00041 0.00055 -1.05722 D63 1.05237 0.00000 0.00022 0.00050 0.00072 1.05309 D64 1.02291 0.00001 0.00024 0.00033 0.00057 1.02348 D65 3.11044 0.00001 0.00028 0.00023 0.00051 3.11095 D66 -1.06261 0.00001 0.00037 0.00031 0.00068 -1.06193 D67 -1.02109 0.00000 0.00032 0.00018 0.00050 -1.02059 D68 1.06644 0.00000 0.00036 0.00008 0.00044 1.06688 D69 -3.10661 0.00000 0.00045 0.00016 0.00061 -3.10600 D70 0.01318 -0.00002 -0.00450 -0.00151 -0.00602 0.00716 D71 -3.12561 -0.00002 -0.00352 -0.00135 -0.00487 -3.13048 D72 3.12381 0.00000 0.00072 0.00110 0.00182 3.12563 D73 -1.07551 0.00004 0.00076 0.00128 0.00204 -1.07347 D74 1.03462 -0.00002 0.00013 0.00115 0.00128 1.03590 D75 -0.02072 0.00000 -0.00031 0.00093 0.00062 -0.02010 D76 2.06315 0.00004 -0.00027 0.00111 0.00084 2.06399 D77 -2.10991 -0.00002 -0.00090 0.00098 0.00008 -2.10983 D78 -0.01318 0.00002 0.00450 0.00151 0.00602 -0.00716 D79 3.12561 0.00002 0.00352 0.00135 0.00487 3.13048 D80 -3.12381 0.00000 -0.00072 -0.00110 -0.00182 -3.12563 D81 -1.03462 0.00002 -0.00013 -0.00115 -0.00128 -1.03590 D82 1.07551 -0.00004 -0.00076 -0.00128 -0.00204 1.07347 D83 0.02072 0.00000 0.00031 -0.00093 -0.00062 0.02010 D84 2.10991 0.00002 0.00090 -0.00098 -0.00008 2.10983 D85 -2.06315 -0.00004 0.00027 -0.00111 -0.00084 -2.06399 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.021706 0.001800 NO RMS Displacement 0.004769 0.001200 NO Predicted change in Energy=-8.977781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021896 -0.013951 -0.035470 2 6 0 0.025040 0.016297 1.495414 3 6 0 1.422786 0.050470 2.122043 4 6 0 1.373556 0.133023 3.651047 5 6 0 2.753290 0.207387 4.313019 6 6 0 2.704060 0.289941 5.842023 7 6 0 4.101806 0.324113 6.468652 8 6 0 4.104950 0.354361 7.999536 9 1 0 5.130085 0.374769 8.384030 10 1 0 3.590612 1.242930 8.379771 11 1 0 3.614243 -0.532778 8.419463 12 1 0 4.649565 -0.558340 6.112884 13 1 0 4.629844 1.203368 6.078225 14 8 0 2.021206 1.520075 6.191149 15 6 0 0.895719 1.603643 6.950964 16 6 0 0.280521 0.329075 7.503051 17 1 0 -0.592567 0.615717 8.089679 18 1 0 -0.035684 -0.347715 6.701774 19 1 0 0.980345 -0.216619 8.144182 20 8 0 0.423488 2.696503 7.155081 21 1 0 2.147541 -0.568132 6.234527 22 1 0 3.338995 -0.678436 4.040098 23 1 0 3.298460 1.086740 3.942859 24 1 0 0.787851 1.018847 3.923968 25 1 0 0.828386 -0.746330 4.021207 26 8 0 2.105640 -1.179665 1.772917 27 6 0 3.231127 -1.263233 1.013102 28 6 0 3.846325 0.011336 0.461015 29 1 0 4.719413 -0.275307 -0.125613 30 1 0 3.146501 0.557030 -0.180116 31 1 0 4.162530 0.688125 1.262292 32 8 0 3.703358 -2.356092 0.808985 33 1 0 1.979305 0.908542 1.729539 34 1 0 -0.522719 0.898751 1.851182 35 1 0 -0.502998 -0.862958 1.885841 36 1 0 -1.003239 -0.034359 -0.419964 37 1 0 0.512603 0.873189 -0.455397 38 1 0 0.536234 -0.902520 -0.415705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531186 0.000000 3 C 2.573229 1.532163 0.000000 4 C 3.929248 2.545363 1.532022 0.000000 5 C 5.139928 3.926673 2.568120 1.532124 0.000000 6 C 6.467710 5.113222 3.941733 2.568120 1.532022 7 C 7.685282 6.438002 5.113222 3.926673 2.545363 8 C 9.020438 7.685282 6.467710 5.139928 3.929248 9 H 9.855591 8.581551 7.284347 6.047403 4.717022 10 H 9.226687 7.849350 6.729085 5.339294 4.279244 11 H 9.201089 7.818332 6.693292 5.310534 4.260513 12 H 7.714528 6.560295 5.168130 4.155823 2.724282 13 H 7.751923 6.604204 5.221664 4.200029 2.762134 14 O 6.717236 5.319394 4.367547 2.965718 2.405508 15 C 7.224295 5.748111 5.099865 3.644243 3.515516 16 C 7.550752 6.021196 5.507961 4.008878 4.038031 17 H 8.172643 6.650194 6.324068 4.878534 5.062080 18 H 6.745752 5.219423 4.822823 3.394702 3.713848 19 H 8.238107 6.721085 6.044274 4.523840 4.242750 20 O 7.694923 6.274878 5.773348 4.444357 4.438579 21 H 6.643670 5.225491 4.221429 2.786582 2.158832 22 H 5.296692 4.235607 2.807507 2.161661 1.096458 23 H 5.270151 4.225058 2.812006 2.167945 1.098859 24 H 4.162992 2.735847 2.141922 1.096458 2.161661 25 H 4.200409 2.758006 2.143601 1.098859 2.167945 26 O 2.995187 2.415829 1.449624 2.405508 2.965718 27 C 3.599913 3.485515 2.495128 3.515516 3.644243 28 C 3.856604 3.958815 2.938382 4.038031 4.008878 29 H 4.705646 4.974927 4.003229 5.062080 4.878534 30 H 3.179639 3.583757 2.920229 4.242750 4.523840 31 H 4.395674 4.198157 2.941424 3.713848 3.394702 32 O 4.444311 4.430512 3.566044 4.438579 4.444357 33 H 2.792436 2.161033 1.095473 2.158832 2.786582 34 H 2.165429 1.097878 2.139611 2.724282 4.155823 35 H 2.165124 1.097428 2.144478 2.762134 4.200029 36 H 1.095059 2.174534 3.514910 4.717022 6.047403 37 H 1.097337 2.185782 2.854558 4.260513 5.310534 38 H 1.094841 2.181265 2.852075 4.279244 5.339294 6 7 8 9 10 6 C 0.000000 7 C 1.532163 0.000000 8 C 2.573229 1.531186 0.000000 9 H 3.514910 2.174534 1.095059 0.000000 10 H 2.852075 2.181265 1.094841 1.767399 0.000000 11 H 2.854558 2.185782 1.097337 1.767109 1.776309 12 H 2.139611 1.097878 2.165429 2.501938 3.082975 13 H 2.144478 1.097428 2.165124 2.500711 2.525605 14 O 1.449624 2.415829 2.995187 3.973108 2.707381 15 C 2.495128 3.485515 3.599913 4.636126 3.071490 16 C 2.938382 3.958815 3.856604 4.929146 3.544075 17 H 4.003229 4.974927 4.705646 5.735281 4.239875 18 H 2.941424 4.198157 4.395674 5.480615 4.300680 19 H 2.920229 3.583757 3.179639 4.198525 2.999881 20 O 3.566044 4.430512 4.444311 5.390067 3.693699 21 H 1.095473 2.161033 2.792436 3.795391 3.156655 22 H 2.141922 2.735847 4.162992 4.815287 4.752654 23 H 2.143601 2.758006 4.200409 4.856516 4.449262 24 H 2.807507 4.235607 5.296692 6.257954 5.268763 25 H 2.812006 4.225058 5.270151 6.228620 5.530292 26 O 4.367547 5.319394 6.717236 7.434403 7.191983 27 C 5.099865 5.748111 7.224295 7.785864 7.789602 28 C 5.507961 6.021196 7.550752 8.034568 8.018036 29 H 6.324068 6.650194 8.172643 8.544313 8.713254 30 H 6.044274 6.721085 8.238107 8.792748 8.598800 31 H 4.822823 5.219423 6.745752 7.193991 7.161941 32 O 5.773348 6.274878 7.694923 8.177680 8.383464 33 H 4.221429 5.225491 6.643670 7.382044 6.850818 34 H 5.168130 6.560295 7.714528 8.654875 7.724016 35 H 5.221664 6.604204 7.751923 8.688501 7.960121 36 H 7.284347 8.581551 9.855591 10.737568 10.008510 37 H 6.693292 7.818332 9.201089 9.985241 9.363282 38 H 6.729085 7.849350 9.226687 10.008510 9.554715 11 12 13 14 15 11 H 0.000000 12 H 2.528409 0.000000 13 H 3.086591 1.762160 0.000000 14 O 3.423063 3.351747 2.630219 0.000000 15 C 3.756482 4.412246 3.855591 1.360523 0.000000 16 C 3.563187 4.669969 4.659520 2.483859 1.519142 17 H 4.373220 5.724166 5.627154 3.354712 2.118411 18 H 4.038152 4.726808 4.955989 2.824921 2.176558 19 H 2.667050 4.207865 4.427572 2.813155 2.178138 20 O 4.712519 5.435063 4.591569 2.205867 1.207894 21 H 2.631808 2.504999 3.053600 2.092475 2.607095 22 H 4.390424 2.455292 3.059647 3.346198 4.432903 23 H 4.771011 3.039866 2.519122 2.621825 3.884463 24 H 5.532225 4.710808 4.408604 2.629164 3.084855 25 H 5.210687 4.360260 4.741701 3.356793 3.756379 26 O 6.846234 5.068818 5.530473 5.178465 6.001907 27 C 7.452150 5.340096 5.804826 6.001907 6.995093 28 C 7.980402 5.737016 5.795506 6.200144 7.304859 29 H 8.620094 6.245306 6.378253 7.099662 8.260087 30 H 8.680969 6.565448 6.464123 6.541159 7.550744 31 H 7.281231 5.031811 4.865909 5.437926 6.623535 32 O 7.826352 5.679662 6.425964 6.842660 7.828553 33 H 7.036016 5.338141 5.101309 4.503520 5.377788 34 H 7.893419 6.858407 6.671551 5.068818 5.340096 35 H 7.729742 6.671551 6.942035 5.530473 5.804826 36 H 9.985241 8.654875 8.688501 7.434403 7.785864 37 H 9.505791 7.893419 7.729742 6.846234 7.452150 38 H 9.363282 7.724016 7.960121 7.191983 7.789602 16 17 18 19 20 16 C 0.000000 17 H 1.090220 0.000000 18 H 1.095479 1.778933 0.000000 19 H 1.094798 1.780395 1.769192 0.000000 20 O 2.397131 2.497101 3.111846 3.126450 0.000000 21 H 2.428970 3.514439 2.243518 2.265544 3.804946 22 H 4.728783 5.790607 4.310726 4.756050 5.439992 23 H 4.728317 5.705968 4.559144 4.972275 4.601648 24 H 3.680082 4.406951 3.203421 4.401549 3.658877 25 H 3.685090 4.519596 2.844460 4.159640 4.673136 26 O 6.200144 7.099662 5.437926 6.541159 6.842660 27 C 7.304859 8.260087 6.623535 7.550744 7.828553 28 C 7.899758 8.846782 7.358395 8.203467 7.983511 29 H 8.846782 9.823548 8.320421 9.075990 8.960755 30 H 8.203467 9.075990 7.635789 8.636244 8.111551 31 H 7.358395 8.320421 6.948808 7.635789 7.262160 32 O 7.983511 8.960755 7.262160 8.111551 8.749811 33 H 6.046081 6.866707 5.510126 6.588745 5.920631 34 H 5.737016 6.245306 5.031811 6.565448 5.679662 35 H 5.795506 6.378253 4.865909 6.464123 6.425964 36 H 8.034568 8.544313 7.193991 8.792748 8.177680 37 H 7.980402 8.620094 7.281231 8.680969 7.826352 38 H 8.018036 8.713254 7.161941 8.598800 8.383464 21 22 23 24 25 21 H 0.000000 22 H 2.499450 0.000000 23 H 3.052042 1.768317 0.000000 24 H 3.115436 3.066365 2.511598 0.000000 25 H 2.582772 2.511598 3.076938 1.768317 0.000000 26 O 4.503520 2.629164 3.356793 3.346198 2.621825 27 C 5.377788 3.084855 3.756379 4.432903 3.884463 28 C 6.046081 3.680082 3.685090 4.728783 4.728317 29 H 6.866707 4.406951 4.519596 5.790607 5.705968 30 H 6.588745 4.401549 4.159640 4.756050 4.972275 31 H 5.510126 3.203421 2.844460 4.310726 4.559144 32 O 5.920631 3.658877 4.673136 5.439992 4.601648 33 H 4.743816 3.115436 2.582772 2.499450 3.052042 34 H 5.338141 4.710808 4.360260 2.455292 3.039866 35 H 5.101309 4.408604 4.741701 3.059647 2.519122 36 H 7.382044 6.257954 6.228620 4.815287 4.856516 37 H 7.036016 5.532225 5.210687 4.390424 4.771011 38 H 6.850818 5.268763 5.530292 4.752654 4.449262 26 27 28 29 30 26 O 0.000000 27 C 1.360523 0.000000 28 C 2.483859 1.519142 0.000000 29 H 3.354712 2.118411 1.090220 0.000000 30 H 2.813155 2.178138 1.094798 1.780395 0.000000 31 H 2.824921 2.176558 1.095479 1.778933 1.769192 32 O 2.205867 1.207894 2.397131 2.497101 3.126450 33 H 2.092475 2.607095 2.428970 3.514439 2.265544 34 H 3.351747 4.412246 4.669969 5.724166 4.207865 35 H 2.630219 3.855591 4.659520 5.627154 4.427572 36 H 3.973108 4.636126 4.929146 5.735281 4.198525 37 H 3.423063 3.756482 3.563187 4.373220 2.667050 38 H 2.707381 3.071490 3.544075 4.239875 2.999881 31 32 33 34 35 31 H 0.000000 32 O 3.111846 0.000000 33 H 2.243518 3.804946 0.000000 34 H 4.726808 5.435063 2.504999 0.000000 35 H 4.955989 4.591569 3.053600 1.762160 0.000000 36 H 5.480615 5.390067 3.795391 2.501938 2.500711 37 H 4.038152 4.712519 2.631808 2.528409 3.086591 38 H 4.300680 3.693699 3.156655 3.082975 2.525605 36 37 38 36 H 0.000000 37 H 1.767109 0.000000 38 H 1.767399 1.776309 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041527 -0.184156 -4.017503 2 6 0 -2.038383 -0.153908 -2.486619 3 6 0 -0.640637 -0.119735 -1.859990 4 6 0 -0.689867 -0.037182 -0.330986 5 6 0 0.689867 0.037182 0.330986 6 6 0 0.640637 0.119735 1.859990 7 6 0 2.038383 0.153908 2.486619 8 6 0 2.041527 0.184156 4.017503 9 1 0 3.066662 0.204564 4.401997 10 1 0 1.527189 1.072725 4.397738 11 1 0 1.550820 -0.702983 4.437430 12 1 0 2.586142 -0.728546 2.130851 13 1 0 2.566421 1.033163 2.096192 14 8 0 -0.042217 1.349870 2.209116 15 6 0 -1.167704 1.433438 2.968931 16 6 0 -1.782902 0.158869 3.521018 17 1 0 -2.655990 0.445512 4.107646 18 1 0 -2.099107 -0.517920 2.719741 19 1 0 -1.083078 -0.386825 4.162149 20 8 0 -1.639935 2.526297 3.173048 21 1 0 0.084118 -0.738337 2.252494 22 1 0 1.275572 -0.848641 0.058065 23 1 0 1.235037 0.916535 -0.039174 24 1 0 -1.275572 0.848641 -0.058065 25 1 0 -1.235037 -0.916535 0.039174 26 8 0 0.042217 -1.349870 -2.209116 27 6 0 1.167704 -1.433438 -2.968931 28 6 0 1.782902 -0.158869 -3.521018 29 1 0 2.655990 -0.445512 -4.107646 30 1 0 1.083078 0.386825 -4.162149 31 1 0 2.099107 0.517920 -2.719741 32 8 0 1.639935 -2.526297 -3.173048 33 1 0 -0.084118 0.738337 -2.252494 34 1 0 -2.586142 0.728546 -2.130851 35 1 0 -2.566421 -1.033163 -2.096192 36 1 0 -3.066662 -0.204564 -4.401997 37 1 0 -1.550820 0.702983 -4.437430 38 1 0 -1.527189 -1.072725 -4.397738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7471685 0.2393851 0.1983098 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.7341295559 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000036 0.000017 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.449461927 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006804 0.000005609 0.000006759 2 6 -0.000020854 -0.000011440 -0.000028611 3 6 0.000054625 -0.000059857 -0.000014138 4 6 0.000013428 -0.000006389 0.000001778 5 6 -0.000013428 0.000006389 -0.000001778 6 6 -0.000054625 0.000059857 0.000014138 7 6 0.000020854 0.000011440 0.000028611 8 6 0.000006804 -0.000005609 -0.000006759 9 1 0.000022585 0.000000030 0.000002851 10 1 0.000003604 0.000010831 -0.000010055 11 1 0.000003724 -0.000008065 0.000002561 12 1 0.000003826 -0.000009886 -0.000012460 13 1 0.000017237 0.000013028 -0.000009331 14 8 0.000046745 -0.000070931 -0.000060939 15 6 -0.000037616 0.000095271 0.000035721 16 6 -0.000069416 -0.000021161 -0.000011441 17 1 0.000004561 0.000012245 0.000004332 18 1 0.000029166 -0.000014070 -0.000002705 19 1 0.000038365 0.000005293 0.000011908 20 8 0.000043842 -0.000034413 0.000007180 21 1 -0.000003501 -0.000013556 0.000009181 22 1 -0.000000105 -0.000008626 -0.000000034 23 1 0.000005642 0.000009281 -0.000008047 24 1 0.000000105 0.000008626 0.000000034 25 1 -0.000005642 -0.000009281 0.000008047 26 8 -0.000046745 0.000070931 0.000060939 27 6 0.000037616 -0.000095271 -0.000035721 28 6 0.000069416 0.000021161 0.000011441 29 1 -0.000004561 -0.000012245 -0.000004332 30 1 -0.000038365 -0.000005293 -0.000011908 31 1 -0.000029166 0.000014070 0.000002705 32 8 -0.000043842 0.000034413 -0.000007180 33 1 0.000003501 0.000013556 -0.000009181 34 1 -0.000003826 0.000009886 0.000012460 35 1 -0.000017237 -0.000013028 0.000009331 36 1 -0.000022585 -0.000000030 -0.000002851 37 1 -0.000003724 0.000008065 -0.000002561 38 1 -0.000003604 -0.000010831 0.000010055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095271 RMS 0.000028045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058942 RMS 0.000014440 Search for a local minimum. Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.58D-06 DEPred=-8.98D-07 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 4.2426D-01 7.3362D-02 Trust test= 1.76D+00 RLast= 2.45D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00213 0.00230 0.00230 0.00238 0.00284 Eigenvalues --- 0.00301 0.00305 0.00468 0.00773 0.00791 Eigenvalues --- 0.01060 0.01417 0.01865 0.02005 0.03319 Eigenvalues --- 0.03350 0.03442 0.03516 0.03930 0.04209 Eigenvalues --- 0.04729 0.04731 0.04819 0.04828 0.04896 Eigenvalues --- 0.04954 0.05167 0.05399 0.05399 0.05513 Eigenvalues --- 0.05518 0.06780 0.07138 0.07333 0.07534 Eigenvalues --- 0.07594 0.07688 0.08499 0.08535 0.08547 Eigenvalues --- 0.08568 0.12323 0.12340 0.12364 0.12387 Eigenvalues --- 0.15397 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16047 Eigenvalues --- 0.16207 0.16468 0.16649 0.17368 0.19142 Eigenvalues --- 0.19461 0.21063 0.21952 0.21966 0.22320 Eigenvalues --- 0.23092 0.25000 0.25000 0.25000 0.27072 Eigenvalues --- 0.27660 0.28189 0.28253 0.28956 0.28961 Eigenvalues --- 0.29105 0.30150 0.31548 0.31931 0.31950 Eigenvalues --- 0.31967 0.31983 0.32011 0.32047 0.32065 Eigenvalues --- 0.32110 0.32113 0.32135 0.32161 0.32168 Eigenvalues --- 0.32187 0.32190 0.32201 0.32206 0.32219 Eigenvalues --- 0.32249 0.32319 0.32335 0.32432 0.32914 Eigenvalues --- 0.33860 0.38150 0.42343 0.42745 0.49774 Eigenvalues --- 0.57423 0.91577 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.71432155D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19447 -0.01050 -0.29889 0.02643 0.08849 Iteration 1 RMS(Cart)= 0.00073465 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.61D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89352 0.00000 0.00001 -0.00002 -0.00001 2.89352 R2 2.06936 0.00002 0.00003 0.00000 0.00003 2.06939 R3 2.07367 0.00001 0.00001 0.00000 0.00002 2.07368 R4 2.06895 0.00001 0.00001 0.00000 0.00001 2.06896 R5 2.89537 0.00005 0.00014 0.00008 0.00022 2.89559 R6 2.07469 0.00001 0.00001 0.00000 0.00001 2.07470 R7 2.07384 0.00002 0.00002 0.00002 0.00004 2.07388 R8 2.89510 0.00001 0.00012 -0.00004 0.00008 2.89518 R9 2.73939 -0.00006 -0.00035 -0.00004 -0.00038 2.73901 R10 2.07014 0.00002 0.00005 0.00001 0.00007 2.07021 R11 2.89529 0.00000 0.00001 -0.00004 -0.00003 2.89527 R12 2.07201 0.00001 -0.00001 0.00000 -0.00001 2.07200 R13 2.07654 0.00001 0.00000 0.00002 0.00002 2.07656 R14 2.89510 0.00001 0.00012 -0.00004 0.00008 2.89518 R15 2.07201 0.00001 -0.00001 0.00000 -0.00001 2.07200 R16 2.07654 0.00001 0.00000 0.00002 0.00002 2.07656 R17 2.89537 0.00005 0.00014 0.00008 0.00022 2.89559 R18 2.73939 -0.00006 -0.00035 -0.00004 -0.00038 2.73901 R19 2.07014 0.00002 0.00005 0.00001 0.00007 2.07021 R20 2.89352 0.00000 0.00001 -0.00002 -0.00001 2.89352 R21 2.07469 0.00001 0.00001 0.00000 0.00001 2.07470 R22 2.07384 0.00002 0.00002 0.00002 0.00004 2.07388 R23 2.06936 0.00002 0.00003 0.00000 0.00003 2.06939 R24 2.06895 0.00001 0.00001 0.00000 0.00001 2.06896 R25 2.07367 0.00001 0.00001 0.00000 0.00002 2.07368 R26 2.57102 0.00004 0.00019 0.00001 0.00020 2.57122 R27 2.87076 0.00003 0.00007 0.00000 0.00007 2.87083 R28 2.28259 -0.00005 -0.00011 0.00001 -0.00011 2.28248 R29 2.06022 0.00000 0.00000 -0.00001 -0.00001 2.06021 R30 2.07016 0.00001 0.00003 -0.00002 0.00001 2.07017 R31 2.06887 0.00003 0.00003 0.00002 0.00004 2.06891 R32 2.57102 0.00004 0.00019 0.00001 0.00020 2.57122 R33 2.87076 0.00003 0.00007 0.00000 0.00007 2.87083 R34 2.28259 -0.00005 -0.00011 0.00001 -0.00011 2.28248 R35 2.06022 0.00000 0.00000 -0.00001 -0.00001 2.06021 R36 2.06887 0.00003 0.00003 0.00002 0.00004 2.06891 R37 2.07016 0.00001 0.00003 -0.00002 0.00001 2.07017 A1 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A2 1.94520 0.00000 0.00000 0.00004 0.00004 1.94524 A3 1.94153 -0.00001 -0.00008 0.00000 -0.00007 1.94145 A4 1.87478 0.00000 -0.00002 0.00000 -0.00002 1.87476 A5 1.87834 0.00000 0.00006 -0.00006 0.00001 1.87835 A6 1.88931 0.00001 0.00004 0.00002 0.00005 1.88936 A7 1.99458 0.00002 0.00008 0.00007 0.00014 1.99473 A8 1.91648 0.00000 0.00008 -0.00008 -0.00001 1.91647 A9 1.91652 -0.00001 -0.00003 0.00002 -0.00001 1.91652 A10 1.88042 -0.00001 -0.00010 -0.00004 -0.00015 1.88027 A11 1.88737 0.00000 -0.00004 0.00006 0.00002 1.88739 A12 1.86360 0.00000 0.00002 -0.00003 -0.00002 1.86358 A13 1.96066 -0.00001 -0.00017 -0.00003 -0.00020 1.96046 A14 1.88841 0.00001 0.00018 0.00009 0.00026 1.88868 A15 1.91174 0.00000 -0.00007 0.00005 -0.00001 1.91173 A16 1.87678 0.00000 0.00000 -0.00007 -0.00007 1.87671 A17 1.90891 0.00000 -0.00007 -0.00002 -0.00009 1.90882 A18 1.91675 0.00000 0.00014 -0.00002 0.00012 1.91687 A19 1.98765 0.00001 -0.00001 -0.00001 -0.00001 1.98764 A20 1.88506 -0.00001 0.00000 -0.00001 -0.00001 1.88505 A21 1.88496 0.00000 -0.00004 0.00006 0.00002 1.88497 A22 1.91165 0.00000 -0.00002 -0.00002 -0.00004 1.91161 A23 1.91779 0.00000 0.00000 0.00001 0.00001 1.91780 A24 1.87302 0.00000 0.00007 -0.00003 0.00004 1.87306 A25 1.98765 0.00001 -0.00001 -0.00001 -0.00001 1.98764 A26 1.91165 0.00000 -0.00002 -0.00002 -0.00004 1.91161 A27 1.91779 0.00000 0.00000 0.00001 0.00001 1.91780 A28 1.88506 -0.00001 0.00000 -0.00001 -0.00001 1.88505 A29 1.88496 0.00000 -0.00004 0.00006 0.00002 1.88497 A30 1.87302 0.00000 0.00007 -0.00003 0.00004 1.87306 A31 1.96066 -0.00001 -0.00017 -0.00003 -0.00020 1.96046 A32 1.87678 0.00000 0.00000 -0.00007 -0.00007 1.87671 A33 1.90891 0.00000 -0.00007 -0.00002 -0.00009 1.90882 A34 1.88841 0.00001 0.00018 0.00009 0.00026 1.88868 A35 1.91174 0.00000 -0.00007 0.00005 -0.00001 1.91173 A36 1.91675 0.00000 0.00014 -0.00002 0.00012 1.91687 A37 1.99458 0.00002 0.00008 0.00007 0.00014 1.99473 A38 1.88042 -0.00001 -0.00010 -0.00004 -0.00015 1.88027 A39 1.88737 0.00000 -0.00004 0.00006 0.00002 1.88739 A40 1.91648 0.00000 0.00008 -0.00008 -0.00001 1.91647 A41 1.91652 -0.00001 -0.00003 0.00002 -0.00001 1.91652 A42 1.86360 0.00000 0.00002 -0.00003 -0.00002 1.86358 A43 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A44 1.94153 -0.00001 -0.00008 0.00000 -0.00007 1.94145 A45 1.94520 0.00000 0.00000 0.00004 0.00004 1.94524 A46 1.87834 0.00000 0.00006 -0.00006 0.00001 1.87835 A47 1.87478 0.00000 -0.00002 0.00000 -0.00002 1.87476 A48 1.88931 0.00001 0.00004 0.00002 0.00005 1.88936 A49 2.18500 0.00001 0.00026 -0.00009 0.00017 2.18516 A50 2.07880 -0.00003 -0.00010 -0.00009 -0.00018 2.07861 A51 2.06390 0.00001 -0.00007 0.00008 0.00001 2.06391 A52 2.14048 0.00003 0.00016 0.00001 0.00017 2.14065 A53 1.87472 0.00000 0.00002 0.00004 0.00007 1.87479 A54 1.94917 0.00001 -0.00011 0.00007 -0.00004 1.94913 A55 1.95213 -0.00004 -0.00002 -0.00022 -0.00025 1.95188 A56 1.90165 0.00002 0.00022 0.00006 0.00028 1.90193 A57 1.90483 0.00001 0.00016 -0.00005 0.00012 1.90495 A58 1.88064 0.00000 -0.00025 0.00010 -0.00015 1.88049 A59 2.18500 0.00001 0.00026 -0.00009 0.00017 2.18516 A60 2.07880 -0.00003 -0.00010 -0.00009 -0.00018 2.07861 A61 2.06390 0.00001 -0.00007 0.00008 0.00001 2.06391 A62 2.14048 0.00003 0.00016 0.00001 0.00017 2.14065 A63 1.87472 0.00000 0.00002 0.00004 0.00007 1.87479 A64 1.95213 -0.00004 -0.00002 -0.00022 -0.00025 1.95188 A65 1.94917 0.00001 -0.00011 0.00007 -0.00004 1.94913 A66 1.90483 0.00001 0.00016 -0.00005 0.00012 1.90495 A67 1.90165 0.00002 0.00022 0.00006 0.00028 1.90193 A68 1.88064 0.00000 -0.00025 0.00010 -0.00015 1.88049 D1 -3.13850 0.00000 -0.00016 0.00013 -0.00004 -3.13853 D2 -1.02348 0.00000 -0.00019 0.00005 -0.00013 -1.02361 D3 1.02059 0.00000 -0.00014 -0.00002 -0.00016 1.02043 D4 -1.05309 0.00000 -0.00019 0.00015 -0.00004 -1.05313 D5 1.06193 0.00000 -0.00021 0.00008 -0.00014 1.06179 D6 3.10600 0.00000 -0.00017 0.00000 -0.00016 3.10583 D7 1.05722 0.00000 -0.00019 0.00020 0.00001 1.05723 D8 -3.11095 0.00000 -0.00022 0.00013 -0.00009 -3.11104 D9 -1.06688 0.00000 -0.00017 0.00005 -0.00012 -1.06699 D10 3.10408 0.00000 0.00005 -0.00062 -0.00056 3.10352 D11 -1.11005 0.00000 0.00007 -0.00067 -0.00060 -1.11065 D12 0.97903 0.00000 0.00030 -0.00060 -0.00030 0.97873 D13 0.96925 0.00000 -0.00002 -0.00053 -0.00054 0.96871 D14 3.03830 -0.00001 0.00000 -0.00057 -0.00058 3.03772 D15 -1.15580 0.00000 0.00023 -0.00051 -0.00028 -1.15608 D16 -1.03907 0.00000 0.00004 -0.00050 -0.00046 -1.03953 D17 1.02999 0.00000 0.00005 -0.00055 -0.00050 1.02949 D18 3.11907 0.00000 0.00029 -0.00048 -0.00020 3.11887 D19 -3.11430 0.00000 -0.00008 0.00026 0.00018 -3.11412 D20 -0.98684 0.00000 -0.00011 0.00022 0.00011 -0.98673 D21 1.03365 0.00000 -0.00005 0.00021 0.00016 1.03381 D22 1.09300 0.00000 -0.00020 0.00021 0.00002 1.09301 D23 -3.06273 0.00000 -0.00023 0.00018 -0.00005 -3.06278 D24 -1.04224 0.00000 -0.00016 0.00016 0.00000 -1.04224 D25 -0.98763 0.00000 -0.00033 0.00029 -0.00004 -0.98767 D26 1.13983 0.00000 -0.00036 0.00025 -0.00011 1.13972 D27 -3.12287 0.00000 -0.00029 0.00023 -0.00006 -3.12292 D28 2.03115 0.00001 -0.00125 -0.00041 -0.00166 2.02950 D29 -2.13038 0.00000 -0.00134 -0.00044 -0.00178 -2.13216 D30 -0.05478 0.00000 -0.00135 -0.00052 -0.00187 -0.05664 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02889 0.00000 -0.00002 -0.00003 -0.00005 -1.02894 D33 1.02452 0.00000 0.00006 -0.00008 -0.00002 1.02450 D34 1.02889 0.00000 0.00002 0.00003 0.00005 1.02894 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -1.08818 0.00000 0.00008 -0.00005 0.00003 -1.08815 D37 -1.02452 0.00000 -0.00006 0.00008 0.00002 -1.02450 D38 1.08818 0.00000 -0.00008 0.00005 -0.00003 1.08815 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11430 0.00000 0.00008 -0.00026 -0.00018 3.11412 D41 -1.09300 0.00000 0.00020 -0.00021 -0.00002 -1.09301 D42 0.98763 0.00000 0.00033 -0.00029 0.00004 0.98767 D43 0.98684 0.00000 0.00011 -0.00022 -0.00011 0.98673 D44 3.06273 0.00000 0.00023 -0.00018 0.00005 3.06278 D45 -1.13983 0.00000 0.00036 -0.00025 0.00011 -1.13972 D46 -1.03365 0.00000 0.00005 -0.00021 -0.00016 -1.03381 D47 1.04224 0.00000 0.00016 -0.00016 0.00000 1.04224 D48 3.12287 0.00000 0.00029 -0.00023 0.00006 3.12292 D49 -3.10408 0.00000 -0.00005 0.00062 0.00056 -3.10352 D50 -0.96925 0.00000 0.00002 0.00053 0.00054 -0.96871 D51 1.03907 0.00000 -0.00004 0.00050 0.00046 1.03953 D52 1.11005 0.00000 -0.00007 0.00067 0.00060 1.11065 D53 -3.03830 0.00001 0.00000 0.00057 0.00058 -3.03772 D54 -1.02999 0.00000 -0.00005 0.00055 0.00050 -1.02949 D55 -0.97903 0.00000 -0.00030 0.00060 0.00030 -0.97873 D56 1.15580 0.00000 -0.00023 0.00051 0.00028 1.15608 D57 -3.11907 0.00000 -0.00029 0.00048 0.00020 -3.11887 D58 2.13038 0.00000 0.00134 0.00044 0.00178 2.13216 D59 -2.03115 -0.00001 0.00125 0.00041 0.00166 -2.02950 D60 0.05478 0.00000 0.00135 0.00052 0.00187 0.05664 D61 3.13850 0.00000 0.00016 -0.00013 0.00004 3.13853 D62 -1.05722 0.00000 0.00019 -0.00020 -0.00001 -1.05723 D63 1.05309 0.00000 0.00019 -0.00015 0.00004 1.05313 D64 1.02348 0.00000 0.00019 -0.00005 0.00013 1.02361 D65 3.11095 0.00000 0.00022 -0.00013 0.00009 3.11104 D66 -1.06193 0.00000 0.00021 -0.00008 0.00014 -1.06179 D67 -1.02059 0.00000 0.00014 0.00002 0.00016 -1.02043 D68 1.06688 0.00000 0.00017 -0.00005 0.00012 1.06699 D69 -3.10600 0.00000 0.00017 0.00000 0.00016 -3.10583 D70 0.00716 -0.00001 -0.00116 -0.00109 -0.00226 0.00491 D71 -3.13048 -0.00002 -0.00100 -0.00103 -0.00204 -3.13252 D72 3.12563 0.00000 0.00056 0.00101 0.00157 3.12720 D73 -1.07347 0.00002 0.00078 0.00115 0.00193 -1.07154 D74 1.03590 0.00000 0.00036 0.00117 0.00153 1.03743 D75 -0.02010 0.00000 0.00040 0.00094 0.00134 -0.01876 D76 2.06399 0.00002 0.00061 0.00108 0.00170 2.06569 D77 -2.10983 0.00000 0.00020 0.00110 0.00130 -2.10853 D78 -0.00716 0.00001 0.00116 0.00109 0.00226 -0.00491 D79 3.13048 0.00002 0.00100 0.00103 0.00204 3.13252 D80 -3.12563 0.00000 -0.00056 -0.00101 -0.00157 -3.12720 D81 -1.03590 0.00000 -0.00036 -0.00117 -0.00153 -1.03743 D82 1.07347 -0.00002 -0.00078 -0.00115 -0.00193 1.07154 D83 0.02010 0.00000 -0.00040 -0.00094 -0.00134 0.01876 D84 2.10983 0.00000 -0.00020 -0.00110 -0.00130 2.10853 D85 -2.06399 -0.00002 -0.00061 -0.00108 -0.00170 -2.06569 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004206 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-2.324098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022100 -0.013805 -0.035742 2 6 0 0.025417 0.015830 1.495150 3 6 0 1.423242 0.050112 2.121878 4 6 0 1.373643 0.132838 3.650904 5 6 0 2.753203 0.207573 4.313162 6 6 0 2.703604 0.290298 5.842189 7 6 0 4.101429 0.324580 6.468917 8 6 0 4.104746 0.354216 7.999808 9 1 0 5.129938 0.374769 8.384190 10 1 0 3.590217 1.242532 8.380385 11 1 0 3.614355 -0.533227 8.419486 12 1 0 4.649291 -0.557651 6.112737 13 1 0 4.629319 1.204081 6.078780 14 8 0 2.020512 1.520188 6.190868 15 6 0 0.895839 1.604059 6.952042 16 6 0 0.280449 0.329368 7.503736 17 1 0 -0.592753 0.615854 8.090261 18 1 0 -0.035286 -0.347359 6.702214 19 1 0 0.980329 -0.216346 8.144827 20 8 0 0.424557 2.697051 7.157306 21 1 0 2.147181 -0.567930 6.234586 22 1 0 3.339101 -0.678196 4.040495 23 1 0 3.298290 1.086992 3.943002 24 1 0 0.787746 1.018607 3.923571 25 1 0 0.828556 -0.746581 4.021064 26 8 0 2.106334 -1.179778 1.773198 27 6 0 3.231007 -1.263649 1.012024 28 6 0 3.846397 0.011042 0.460331 29 1 0 4.719599 -0.275443 -0.126195 30 1 0 3.146517 0.556757 -0.180760 31 1 0 4.162132 0.687770 1.261852 32 8 0 3.702290 -2.356640 0.806760 33 1 0 1.979665 0.908340 1.729480 34 1 0 -0.522445 0.898061 1.851329 35 1 0 -0.502473 -0.863670 1.885286 36 1 0 -1.003092 -0.034359 -0.420124 37 1 0 0.512491 0.873638 -0.455420 38 1 0 0.536629 -0.902121 -0.416319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531182 0.000000 3 C 2.573443 1.532279 0.000000 4 C 3.929317 2.545325 1.532065 0.000000 5 C 5.140127 3.926675 2.568136 1.532110 0.000000 6 C 6.467845 5.113195 3.941793 2.568136 1.532065 7 C 7.685442 6.437978 5.113195 3.926675 2.545325 8 C 9.020727 7.685442 6.467845 5.140127 3.929317 9 H 9.855773 8.581600 7.284337 6.047503 4.717000 10 H 9.227190 7.849781 6.729529 5.339721 4.279490 11 H 9.201358 7.818464 6.693365 5.310726 4.260547 12 H 7.714302 6.559817 5.167565 4.155391 2.723818 13 H 7.752232 6.604356 5.221844 4.200187 2.762289 14 O 6.716954 5.319142 4.367441 2.965569 2.405322 15 C 7.225651 5.749590 5.101313 3.645587 3.516201 16 C 7.551704 6.022164 5.508934 4.009739 4.038453 17 H 8.173521 6.651140 6.325022 4.879335 5.062469 18 H 6.746451 5.220068 4.823357 3.395020 3.713649 19 H 8.238989 6.721902 6.045088 4.524596 4.243164 20 O 7.697445 6.277601 5.775742 4.446438 4.439510 21 H 6.643797 5.225411 4.221426 2.786548 2.158827 22 H 5.297133 4.235676 2.807497 2.161616 1.096453 23 H 5.270254 4.225052 2.812013 2.167948 1.098870 24 H 4.162722 2.735679 2.141947 1.096453 2.161616 25 H 4.200597 2.757997 2.143661 1.098870 2.167948 26 O 2.995962 2.415989 1.449421 2.405322 2.965569 27 C 3.599585 3.485152 2.495147 3.516201 3.645587 28 C 3.856417 3.958631 2.938358 4.038453 4.009739 29 H 4.705650 4.974831 4.003222 5.062469 4.879335 30 H 3.179395 3.583649 2.920361 4.243164 4.524596 31 H 4.394977 4.197421 2.940709 3.713649 3.395020 32 O 4.443251 4.429660 3.565957 4.439510 4.446438 33 H 2.792566 2.161150 1.095508 2.158827 2.786548 34 H 2.165426 1.097884 2.139606 2.723818 4.155391 35 H 2.165132 1.097449 2.144610 2.762289 4.200187 36 H 1.095076 2.174540 3.515111 4.717000 6.047503 37 H 1.097346 2.185817 2.854842 4.260547 5.310726 38 H 1.094844 2.181211 2.852240 4.279490 5.339721 6 7 8 9 10 6 C 0.000000 7 C 1.532279 0.000000 8 C 2.573443 1.531182 0.000000 9 H 3.515111 2.174540 1.095076 0.000000 10 H 2.852240 2.181211 1.094844 1.767418 0.000000 11 H 2.854842 2.185817 1.097346 1.767115 1.776354 12 H 2.139606 1.097884 2.165426 2.501985 3.082941 13 H 2.144610 1.097449 2.165132 2.500659 2.525588 14 O 1.449421 2.415989 2.995962 3.973811 2.708330 15 C 2.495147 3.485152 3.599585 4.635709 3.070919 16 C 2.938358 3.958631 3.856417 4.928976 3.543578 17 H 4.003222 4.974831 4.705650 5.735304 4.239592 18 H 2.940709 4.197421 4.394977 5.479969 4.299801 19 H 2.920361 3.583649 3.179395 4.198329 2.999222 20 O 3.565957 4.429660 4.443251 5.388771 3.692283 21 H 1.095508 2.161150 2.792566 3.795566 3.156672 22 H 2.141947 2.735679 4.162722 4.814927 4.752568 23 H 2.143661 2.757997 4.200597 4.856578 4.449695 24 H 2.807497 4.235676 5.297133 6.258297 5.269457 25 H 2.812013 4.225052 5.270254 6.228658 5.530553 26 O 4.367441 5.319142 6.716954 7.433977 7.191969 27 C 5.101313 5.749590 7.225651 7.787117 7.791195 28 C 5.508934 6.022164 7.551704 8.035380 8.019318 29 H 6.325022 6.651140 8.173521 8.545046 8.714451 30 H 6.045088 6.721902 8.238989 8.793490 8.600021 31 H 4.823357 5.220068 6.746451 7.194603 7.162985 32 O 5.775742 6.277601 7.697445 8.180234 8.386083 33 H 4.221426 5.225411 6.643797 7.382011 6.851284 34 H 5.167565 6.559817 7.714302 8.654568 7.724067 35 H 5.221844 6.604356 7.752232 8.688702 7.960685 36 H 7.284337 8.581600 9.855773 10.737663 10.008891 37 H 6.693365 7.818464 9.201358 9.985409 9.363756 38 H 6.729529 7.849781 9.227190 10.008891 9.555414 11 12 13 14 15 11 H 0.000000 12 H 2.528395 0.000000 13 H 3.086631 1.762172 0.000000 14 O 3.423973 3.351716 2.630277 0.000000 15 C 3.756557 4.412010 3.855054 1.360629 0.000000 16 C 3.563369 4.669953 4.659215 2.483847 1.519180 17 H 4.373619 5.724225 5.626909 3.354798 2.118490 18 H 4.037753 4.726201 4.955217 2.824096 2.176567 19 H 2.667198 4.207988 4.427334 2.813448 2.178015 20 O 4.711965 5.434390 4.590447 2.205920 1.207837 21 H 2.632032 2.505096 3.053736 2.092413 2.607324 22 H 4.390028 2.454652 3.059777 3.345994 4.433433 23 H 4.771155 3.039376 2.519305 2.621694 3.885030 24 H 5.532735 4.710475 4.408743 2.629056 3.086434 25 H 5.210788 4.359909 4.741843 3.356643 3.757748 26 O 6.845824 5.068064 5.530486 5.178126 6.002956 27 C 7.453252 5.341089 5.806633 6.002956 6.997184 28 C 7.981117 5.737399 5.796834 6.200842 7.306560 29 H 8.620712 6.245707 6.379566 7.100327 8.261666 30 H 8.681657 6.565694 6.465259 6.541692 7.552435 31 H 7.281663 5.031846 4.866994 5.438258 6.624690 32 O 7.828548 5.682127 6.429021 6.844472 7.831207 33 H 7.036086 5.337506 5.101425 4.503333 5.379020 34 H 7.893186 6.857518 6.671256 5.068064 5.341089 35 H 7.730022 6.671256 6.942353 5.530486 5.806633 36 H 9.985409 8.654568 8.688702 7.433977 7.787117 37 H 9.506039 7.893186 7.730022 6.845824 7.453252 38 H 9.363756 7.724067 7.960685 7.191969 7.791195 16 17 18 19 20 16 C 0.000000 17 H 1.090215 0.000000 18 H 1.095484 1.779108 0.000000 19 H 1.094821 1.780484 1.769115 0.000000 20 O 2.397228 2.497340 3.112394 3.126014 0.000000 21 H 2.429109 3.514557 2.242876 2.265872 3.805121 22 H 4.729119 5.790911 4.310532 4.756327 5.440714 23 H 4.728656 5.706308 4.558875 4.972622 4.602433 24 H 3.681029 4.407867 3.203763 4.402408 3.661437 25 H 3.686067 4.520477 2.845024 4.160480 4.675236 26 O 6.200842 7.100327 5.438258 6.541692 6.844472 27 C 7.306560 8.261666 6.624690 7.552435 7.831207 28 C 7.901068 8.848033 7.359146 8.204726 7.985807 29 H 8.848033 9.824747 8.321134 9.077193 8.962840 30 H 8.204726 9.077193 7.636533 8.637445 8.114009 31 H 7.359146 8.321134 6.948910 7.636533 7.263818 32 O 7.985807 8.962840 7.263818 8.114009 8.752872 33 H 6.046864 6.867490 5.510435 6.589405 5.922765 34 H 5.737399 6.245707 5.031846 6.565694 5.682127 35 H 5.796834 6.379566 4.866994 6.465259 6.429021 36 H 8.035380 8.545046 7.194603 8.793490 8.180234 37 H 7.981117 8.620712 7.281663 8.681657 7.828548 38 H 8.019318 8.714451 7.162985 8.600021 8.386083 21 22 23 24 25 21 H 0.000000 22 H 2.499373 0.000000 23 H 3.052077 1.768349 0.000000 24 H 3.115438 3.066305 2.511551 0.000000 25 H 2.582705 2.511551 3.076958 1.768349 0.000000 26 O 4.503333 2.629056 3.356643 3.345994 2.621694 27 C 5.379020 3.086434 3.757748 4.433433 3.885030 28 C 6.046864 3.681029 3.686067 4.729119 4.728656 29 H 6.867490 4.407867 4.520477 5.790911 5.706308 30 H 6.589405 4.402408 4.160480 4.756327 4.972622 31 H 5.510435 3.203763 2.845024 4.310532 4.558875 32 O 5.922765 3.661437 4.675236 5.440714 4.602433 33 H 4.743776 3.115438 2.582705 2.499373 3.052077 34 H 5.337506 4.710475 4.359909 2.454652 3.039376 35 H 5.101425 4.408743 4.741843 3.059777 2.519305 36 H 7.382011 6.258297 6.228658 4.814927 4.856578 37 H 7.036086 5.532735 5.210788 4.390028 4.771155 38 H 6.851284 5.269457 5.530553 4.752568 4.449695 26 27 28 29 30 26 O 0.000000 27 C 1.360629 0.000000 28 C 2.483847 1.519180 0.000000 29 H 3.354798 2.118490 1.090215 0.000000 30 H 2.813448 2.178015 1.094821 1.780484 0.000000 31 H 2.824096 2.176567 1.095484 1.779108 1.769115 32 O 2.205920 1.207837 2.397228 2.497340 3.126014 33 H 2.092413 2.607324 2.429109 3.514557 2.265872 34 H 3.351716 4.412010 4.669953 5.724225 4.207988 35 H 2.630277 3.855054 4.659215 5.626909 4.427334 36 H 3.973811 4.635709 4.928976 5.735304 4.198329 37 H 3.423973 3.756557 3.563369 4.373619 2.667198 38 H 2.708330 3.070919 3.543578 4.239592 2.999222 31 32 33 34 35 31 H 0.000000 32 O 3.112394 0.000000 33 H 2.242876 3.805121 0.000000 34 H 4.726201 5.434390 2.505096 0.000000 35 H 4.955217 4.590447 3.053736 1.762172 0.000000 36 H 5.479969 5.388771 3.795566 2.501985 2.500659 37 H 4.037753 4.711965 2.632032 2.528395 3.086631 38 H 4.299801 3.692283 3.156672 3.082941 2.525588 36 37 38 36 H 0.000000 37 H 1.767115 0.000000 38 H 1.767418 1.776354 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041323 -0.184010 -4.017775 2 6 0 -2.038006 -0.154375 -2.486884 3 6 0 -0.640181 -0.120093 -1.860155 4 6 0 -0.689780 -0.037368 -0.331129 5 6 0 0.689780 0.037368 0.331129 6 6 0 0.640181 0.120093 1.860155 7 6 0 2.038006 0.154375 2.486884 8 6 0 2.041323 0.184010 4.017775 9 1 0 3.066515 0.204564 4.402157 10 1 0 1.526794 1.072326 4.398352 11 1 0 1.550932 -0.703433 4.437453 12 1 0 2.585868 -0.727856 2.130704 13 1 0 2.565896 1.033875 2.096747 14 8 0 -0.042911 1.349983 2.208835 15 6 0 -1.167584 1.433854 2.970009 16 6 0 -1.782974 0.159163 3.521703 17 1 0 -2.656176 0.445648 4.108228 18 1 0 -2.098709 -0.517565 2.720181 19 1 0 -1.083094 -0.386552 4.162794 20 8 0 -1.638866 2.526846 3.175273 21 1 0 0.083758 -0.738135 2.252553 22 1 0 1.275677 -0.848402 0.058462 23 1 0 1.234867 0.916786 -0.039031 24 1 0 -1.275677 0.848402 -0.058462 25 1 0 -1.234867 -0.916786 0.039031 26 8 0 0.042911 -1.349983 -2.208835 27 6 0 1.167584 -1.433854 -2.970009 28 6 0 1.782974 -0.159163 -3.521703 29 1 0 2.656176 -0.445648 -4.108228 30 1 0 1.083094 0.386552 -4.162794 31 1 0 2.098709 0.517565 -2.720181 32 8 0 1.638866 -2.526846 -3.175273 33 1 0 -0.083758 0.738135 -2.252553 34 1 0 -2.585868 0.727856 -2.130704 35 1 0 -2.565896 -1.033875 -2.096747 36 1 0 -3.066515 -0.204564 -4.402157 37 1 0 -1.550932 0.703433 -4.437453 38 1 0 -1.526794 -1.072326 -4.398352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7474114 0.2392723 0.1982517 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.6780177948 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.69D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000018 0.000031 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.449462238 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003121 0.000001903 0.000011894 2 6 0.000004082 -0.000004927 -0.000006579 3 6 -0.000005147 0.000016120 0.000020915 4 6 0.000012684 0.000003865 -0.000008267 5 6 -0.000012684 -0.000003865 0.000008267 6 6 0.000005147 -0.000016120 -0.000020915 7 6 -0.000004082 0.000004927 0.000006579 8 6 0.000003121 -0.000001903 -0.000011894 9 1 0.000012303 0.000003295 -0.000001021 10 1 0.000002779 0.000009557 0.000001105 11 1 0.000002255 -0.000000633 -0.000001425 12 1 0.000006686 -0.000006371 -0.000006055 13 1 0.000003234 0.000002868 -0.000007207 14 8 -0.000008455 0.000023397 0.000011296 15 6 0.000026774 -0.000001586 -0.000001433 16 6 -0.000023331 -0.000008535 -0.000031178 17 1 0.000004062 0.000003343 0.000005581 18 1 0.000008902 -0.000003583 0.000007538 19 1 0.000019030 0.000013094 0.000021091 20 8 0.000014159 0.000013863 0.000012819 21 1 0.000007549 0.000001178 0.000007794 22 1 0.000004104 -0.000005537 -0.000004545 23 1 0.000003207 0.000002382 -0.000005056 24 1 -0.000004104 0.000005537 0.000004545 25 1 -0.000003207 -0.000002382 0.000005056 26 8 0.000008455 -0.000023397 -0.000011296 27 6 -0.000026774 0.000001586 0.000001433 28 6 0.000023331 0.000008535 0.000031178 29 1 -0.000004062 -0.000003343 -0.000005581 30 1 -0.000019030 -0.000013094 -0.000021091 31 1 -0.000008902 0.000003583 -0.000007538 32 8 -0.000014159 -0.000013863 -0.000012819 33 1 -0.000007549 -0.000001178 -0.000007794 34 1 -0.000006686 0.000006371 0.000006055 35 1 -0.000003234 -0.000002868 0.000007207 36 1 -0.000012303 -0.000003295 0.000001021 37 1 -0.000002255 0.000000633 0.000001425 38 1 -0.000002779 -0.000009557 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031178 RMS 0.000010842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023414 RMS 0.000006770 Search for a local minimum. Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.10D-07 DEPred=-2.32D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.54D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00174 0.00230 0.00230 0.00241 0.00291 Eigenvalues --- 0.00301 0.00308 0.00468 0.00541 0.00773 Eigenvalues --- 0.01060 0.01417 0.01842 0.02005 0.03318 Eigenvalues --- 0.03370 0.03442 0.03539 0.04003 0.04210 Eigenvalues --- 0.04730 0.04746 0.04819 0.04819 0.04863 Eigenvalues --- 0.04954 0.05183 0.05399 0.05403 0.05513 Eigenvalues --- 0.05518 0.06765 0.07140 0.07331 0.07565 Eigenvalues --- 0.07593 0.07669 0.08499 0.08549 0.08549 Eigenvalues --- 0.08572 0.12322 0.12343 0.12365 0.12421 Eigenvalues --- 0.15348 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16023 Eigenvalues --- 0.16121 0.16359 0.16466 0.17828 0.19462 Eigenvalues --- 0.20055 0.21291 0.21953 0.21966 0.22534 Eigenvalues --- 0.24587 0.25000 0.25000 0.25000 0.27589 Eigenvalues --- 0.28189 0.28237 0.28253 0.28956 0.28965 Eigenvalues --- 0.29627 0.30193 0.31826 0.31931 0.31955 Eigenvalues --- 0.31967 0.32011 0.32014 0.32047 0.32060 Eigenvalues --- 0.32111 0.32113 0.32131 0.32155 0.32161 Eigenvalues --- 0.32187 0.32190 0.32192 0.32201 0.32219 Eigenvalues --- 0.32224 0.32319 0.32432 0.32530 0.33204 Eigenvalues --- 0.35140 0.36702 0.42294 0.42343 0.49774 Eigenvalues --- 0.58600 0.92456 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.64352597D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13431 0.02558 -0.30439 0.11530 0.02920 Iteration 1 RMS(Cart)= 0.00056395 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89352 0.00000 -0.00001 0.00000 -0.00001 2.89351 R2 2.06939 0.00001 0.00001 0.00002 0.00003 2.06942 R3 2.07368 0.00000 0.00001 0.00000 0.00002 2.07370 R4 2.06896 0.00001 0.00001 0.00002 0.00003 2.06898 R5 2.89559 -0.00001 0.00006 0.00000 0.00006 2.89565 R6 2.07470 0.00001 0.00001 0.00001 0.00002 2.07472 R7 2.07388 0.00000 0.00002 0.00001 0.00002 2.07390 R8 2.89518 0.00000 0.00006 0.00000 0.00006 2.89524 R9 2.73901 0.00002 -0.00020 0.00005 -0.00015 2.73886 R10 2.07021 0.00000 0.00003 0.00000 0.00003 2.07024 R11 2.89527 0.00000 -0.00001 0.00000 -0.00001 2.89526 R12 2.07200 0.00001 0.00000 0.00001 0.00001 2.07201 R13 2.07656 0.00000 0.00001 0.00001 0.00002 2.07658 R14 2.89518 0.00000 0.00006 0.00000 0.00006 2.89524 R15 2.07200 0.00001 0.00000 0.00001 0.00001 2.07201 R16 2.07656 0.00000 0.00001 0.00001 0.00002 2.07658 R17 2.89559 -0.00001 0.00006 0.00000 0.00006 2.89565 R18 2.73901 0.00002 -0.00020 0.00005 -0.00015 2.73886 R19 2.07021 0.00000 0.00003 0.00000 0.00003 2.07024 R20 2.89352 0.00000 -0.00001 0.00000 -0.00001 2.89351 R21 2.07470 0.00001 0.00001 0.00001 0.00002 2.07472 R22 2.07388 0.00000 0.00002 0.00001 0.00002 2.07390 R23 2.06939 0.00001 0.00001 0.00002 0.00003 2.06942 R24 2.06896 0.00001 0.00001 0.00002 0.00003 2.06898 R25 2.07368 0.00000 0.00001 0.00000 0.00002 2.07370 R26 2.57122 -0.00001 0.00010 -0.00003 0.00008 2.57129 R27 2.87083 0.00001 0.00003 0.00002 0.00006 2.87089 R28 2.28248 0.00001 -0.00005 0.00001 -0.00004 2.28244 R29 2.06021 0.00000 -0.00001 0.00002 0.00001 2.06021 R30 2.07017 0.00000 0.00001 -0.00001 0.00000 2.07016 R31 2.06891 0.00002 0.00003 0.00003 0.00006 2.06897 R32 2.57122 -0.00001 0.00010 -0.00003 0.00008 2.57129 R33 2.87083 0.00001 0.00003 0.00002 0.00006 2.87089 R34 2.28248 0.00001 -0.00005 0.00001 -0.00004 2.28244 R35 2.06021 0.00000 -0.00001 0.00002 0.00001 2.06021 R36 2.06891 0.00002 0.00003 0.00003 0.00006 2.06897 R37 2.07017 0.00000 0.00001 -0.00001 0.00000 2.07016 A1 1.93193 0.00000 0.00000 0.00002 0.00002 1.93195 A2 1.94524 0.00000 0.00001 -0.00001 0.00000 1.94524 A3 1.94145 0.00000 -0.00005 0.00002 -0.00003 1.94142 A4 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A5 1.87835 0.00000 0.00003 -0.00003 0.00000 1.87834 A6 1.88936 0.00000 0.00002 -0.00001 0.00001 1.88937 A7 1.99473 -0.00001 -0.00001 0.00000 -0.00001 1.99472 A8 1.91647 0.00000 0.00005 0.00000 0.00005 1.91653 A9 1.91652 0.00000 0.00000 0.00000 -0.00001 1.91651 A10 1.88027 0.00000 -0.00004 0.00001 -0.00002 1.88024 A11 1.88739 0.00000 -0.00002 -0.00001 -0.00002 1.88737 A12 1.86358 0.00000 0.00001 0.00000 0.00001 1.86360 A13 1.96046 0.00001 -0.00010 0.00007 -0.00004 1.96043 A14 1.88868 -0.00002 0.00004 -0.00007 -0.00002 1.88865 A15 1.91173 0.00000 -0.00008 0.00000 -0.00008 1.91165 A16 1.87671 0.00001 0.00008 -0.00001 0.00007 1.87678 A17 1.90882 0.00000 -0.00003 0.00005 0.00002 1.90884 A18 1.91687 0.00000 0.00010 -0.00004 0.00005 1.91693 A19 1.98764 0.00001 0.00000 0.00003 0.00003 1.98767 A20 1.88505 0.00000 -0.00001 0.00002 0.00001 1.88506 A21 1.88497 0.00000 -0.00002 0.00001 -0.00001 1.88496 A22 1.91161 0.00000 -0.00001 -0.00001 -0.00002 1.91159 A23 1.91780 0.00000 0.00001 -0.00002 -0.00002 1.91779 A24 1.87306 0.00000 0.00003 -0.00003 0.00000 1.87306 A25 1.98764 0.00001 0.00000 0.00003 0.00003 1.98767 A26 1.91161 0.00000 -0.00001 -0.00001 -0.00002 1.91159 A27 1.91780 0.00000 0.00001 -0.00002 -0.00002 1.91779 A28 1.88505 0.00000 -0.00001 0.00002 0.00001 1.88506 A29 1.88497 0.00000 -0.00002 0.00001 -0.00001 1.88496 A30 1.87306 0.00000 0.00003 -0.00003 0.00000 1.87306 A31 1.96046 0.00001 -0.00010 0.00007 -0.00004 1.96043 A32 1.87671 0.00001 0.00008 -0.00001 0.00007 1.87678 A33 1.90882 0.00000 -0.00003 0.00005 0.00002 1.90884 A34 1.88868 -0.00002 0.00004 -0.00007 -0.00002 1.88865 A35 1.91173 0.00000 -0.00008 0.00000 -0.00008 1.91165 A36 1.91687 0.00000 0.00010 -0.00004 0.00005 1.91693 A37 1.99473 -0.00001 -0.00001 0.00000 -0.00001 1.99472 A38 1.88027 0.00000 -0.00004 0.00001 -0.00002 1.88024 A39 1.88739 0.00000 -0.00002 -0.00001 -0.00002 1.88737 A40 1.91647 0.00000 0.00005 0.00000 0.00005 1.91653 A41 1.91652 0.00000 0.00000 0.00000 -0.00001 1.91651 A42 1.86358 0.00000 0.00001 0.00000 0.00001 1.86360 A43 1.93193 0.00000 0.00000 0.00002 0.00002 1.93195 A44 1.94145 0.00000 -0.00005 0.00002 -0.00003 1.94142 A45 1.94524 0.00000 0.00001 -0.00001 0.00000 1.94524 A46 1.87835 0.00000 0.00003 -0.00003 0.00000 1.87834 A47 1.87476 0.00000 0.00000 0.00001 0.00001 1.87477 A48 1.88936 0.00000 0.00002 -0.00001 0.00001 1.88937 A49 2.18516 -0.00001 0.00009 -0.00003 0.00006 2.18523 A50 2.07861 0.00000 -0.00010 0.00002 -0.00007 2.07854 A51 2.06391 0.00000 0.00001 -0.00002 -0.00001 2.06390 A52 2.14065 0.00001 0.00009 -0.00001 0.00008 2.14074 A53 1.87479 0.00000 0.00004 -0.00001 0.00003 1.87482 A54 1.94913 0.00001 -0.00002 0.00013 0.00011 1.94924 A55 1.95188 -0.00002 -0.00011 -0.00014 -0.00025 1.95163 A56 1.90193 0.00000 0.00013 0.00003 0.00016 1.90208 A57 1.90495 0.00000 0.00007 -0.00008 -0.00001 1.90494 A58 1.88049 0.00001 -0.00009 0.00006 -0.00003 1.88046 A59 2.18516 -0.00001 0.00009 -0.00003 0.00006 2.18523 A60 2.07861 0.00000 -0.00010 0.00002 -0.00007 2.07854 A61 2.06391 0.00000 0.00001 -0.00002 -0.00001 2.06390 A62 2.14065 0.00001 0.00009 -0.00001 0.00008 2.14074 A63 1.87479 0.00000 0.00004 -0.00001 0.00003 1.87482 A64 1.95188 -0.00002 -0.00011 -0.00014 -0.00025 1.95163 A65 1.94913 0.00001 -0.00002 0.00013 0.00011 1.94924 A66 1.90495 0.00000 0.00007 -0.00008 -0.00001 1.90494 A67 1.90193 0.00000 0.00013 0.00003 0.00016 1.90208 A68 1.88049 0.00001 -0.00009 0.00006 -0.00003 1.88046 D1 -3.13853 0.00000 -0.00009 0.00001 -0.00008 -3.13862 D2 -1.02361 0.00000 -0.00011 0.00002 -0.00009 -1.02370 D3 1.02043 0.00000 -0.00006 0.00002 -0.00004 1.02039 D4 -1.05313 0.00000 -0.00009 0.00002 -0.00006 -1.05320 D5 1.06179 0.00000 -0.00010 0.00004 -0.00007 1.06173 D6 3.10583 0.00000 -0.00006 0.00004 -0.00002 3.10581 D7 1.05723 0.00000 -0.00009 0.00002 -0.00007 1.05715 D8 -3.11104 0.00000 -0.00010 0.00003 -0.00007 -3.11111 D9 -1.06699 0.00000 -0.00006 0.00003 -0.00003 -1.06702 D10 3.10352 0.00000 -0.00001 0.00031 0.00029 3.10381 D11 -1.11065 0.00001 0.00005 0.00029 0.00034 -1.11031 D12 0.97873 0.00000 0.00015 0.00020 0.00035 0.97907 D13 0.96871 0.00000 -0.00005 0.00030 0.00025 0.96896 D14 3.03772 0.00001 0.00002 0.00028 0.00030 3.03802 D15 -1.15608 0.00000 0.00011 0.00019 0.00030 -1.15578 D16 -1.03953 0.00000 -0.00003 0.00029 0.00026 -1.03927 D17 1.02949 0.00001 0.00003 0.00028 0.00031 1.02980 D18 3.11887 0.00000 0.00013 0.00019 0.00031 3.11918 D19 -3.11412 0.00000 0.00014 -0.00020 -0.00006 -3.11419 D20 -0.98673 0.00000 0.00012 -0.00018 -0.00006 -0.98679 D21 1.03381 0.00000 0.00014 -0.00020 -0.00006 1.03376 D22 1.09301 0.00001 0.00009 -0.00015 -0.00006 1.09296 D23 -3.06278 0.00001 0.00008 -0.00013 -0.00005 -3.06283 D24 -1.04224 0.00001 0.00010 -0.00015 -0.00005 -1.04229 D25 -0.98767 0.00000 -0.00005 -0.00012 -0.00017 -0.98784 D26 1.13972 0.00000 -0.00007 -0.00010 -0.00017 1.13955 D27 -3.12292 0.00000 -0.00005 -0.00012 -0.00016 -3.12309 D28 2.02950 -0.00001 -0.00024 -0.00051 -0.00076 2.02874 D29 -2.13216 0.00000 -0.00030 -0.00048 -0.00078 -2.13294 D30 -0.05664 0.00001 -0.00023 -0.00045 -0.00068 -0.05732 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02894 0.00000 -0.00001 0.00003 0.00002 -1.02893 D33 1.02450 0.00000 0.00002 -0.00002 0.00000 1.02450 D34 1.02894 0.00000 0.00001 -0.00003 -0.00002 1.02893 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08815 0.00000 0.00003 -0.00005 -0.00002 -1.08817 D37 -1.02450 0.00000 -0.00002 0.00002 0.00000 -1.02450 D38 1.08815 0.00000 -0.00003 0.00005 0.00002 1.08817 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11412 0.00000 -0.00014 0.00020 0.00006 3.11419 D41 -1.09301 -0.00001 -0.00009 0.00015 0.00006 -1.09296 D42 0.98767 0.00000 0.00005 0.00012 0.00017 0.98784 D43 0.98673 0.00000 -0.00012 0.00018 0.00006 0.98679 D44 3.06278 -0.00001 -0.00008 0.00013 0.00005 3.06283 D45 -1.13972 0.00000 0.00007 0.00010 0.00017 -1.13955 D46 -1.03381 0.00000 -0.00014 0.00020 0.00006 -1.03376 D47 1.04224 -0.00001 -0.00010 0.00015 0.00005 1.04229 D48 3.12292 0.00000 0.00005 0.00012 0.00016 3.12309 D49 -3.10352 0.00000 0.00001 -0.00031 -0.00029 -3.10381 D50 -0.96871 0.00000 0.00005 -0.00030 -0.00025 -0.96896 D51 1.03953 0.00000 0.00003 -0.00029 -0.00026 1.03927 D52 1.11065 -0.00001 -0.00005 -0.00029 -0.00034 1.11031 D53 -3.03772 -0.00001 -0.00002 -0.00028 -0.00030 -3.03802 D54 -1.02949 -0.00001 -0.00003 -0.00028 -0.00031 -1.02980 D55 -0.97873 0.00000 -0.00015 -0.00020 -0.00035 -0.97907 D56 1.15608 0.00000 -0.00011 -0.00019 -0.00030 1.15578 D57 -3.11887 0.00000 -0.00013 -0.00019 -0.00031 -3.11918 D58 2.13216 0.00000 0.00030 0.00048 0.00078 2.13294 D59 -2.02950 0.00001 0.00024 0.00051 0.00076 -2.02874 D60 0.05664 -0.00001 0.00023 0.00045 0.00068 0.05732 D61 3.13853 0.00000 0.00009 -0.00001 0.00008 3.13862 D62 -1.05723 0.00000 0.00009 -0.00002 0.00007 -1.05715 D63 1.05313 0.00000 0.00009 -0.00002 0.00006 1.05320 D64 1.02361 0.00000 0.00011 -0.00002 0.00009 1.02370 D65 3.11104 0.00000 0.00010 -0.00003 0.00007 3.11111 D66 -1.06179 0.00000 0.00010 -0.00004 0.00007 -1.06173 D67 -1.02043 0.00000 0.00006 -0.00002 0.00004 -1.02039 D68 1.06699 0.00000 0.00006 -0.00003 0.00003 1.06702 D69 -3.10583 0.00000 0.00006 -0.00004 0.00002 -3.10581 D70 0.00491 0.00000 -0.00040 -0.00070 -0.00110 0.00380 D71 -3.13252 -0.00001 -0.00040 -0.00071 -0.00111 -3.13363 D72 3.12720 0.00000 0.00048 0.00096 0.00144 3.12864 D73 -1.07154 0.00001 0.00065 0.00107 0.00172 -1.06982 D74 1.03743 0.00001 0.00044 0.00114 0.00158 1.03901 D75 -0.01876 0.00000 0.00048 0.00096 0.00145 -0.01731 D76 2.06569 0.00001 0.00065 0.00107 0.00172 2.06741 D77 -2.10853 0.00001 0.00044 0.00114 0.00159 -2.10694 D78 -0.00491 0.00000 0.00040 0.00070 0.00110 -0.00380 D79 3.13252 0.00001 0.00040 0.00071 0.00111 3.13363 D80 -3.12720 0.00000 -0.00048 -0.00096 -0.00144 -3.12864 D81 -1.03743 -0.00001 -0.00044 -0.00114 -0.00158 -1.03901 D82 1.07154 -0.00001 -0.00065 -0.00107 -0.00172 1.06982 D83 0.01876 0.00000 -0.00048 -0.00096 -0.00145 0.01731 D84 2.10853 -0.00001 -0.00044 -0.00114 -0.00159 2.10694 D85 -2.06569 -0.00001 -0.00065 -0.00107 -0.00172 -2.06741 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003189 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.035495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022342 -0.014128 -0.035903 2 6 0 0.025568 0.015910 1.494978 3 6 0 1.423397 0.050168 2.121777 4 6 0 1.373679 0.132892 3.650830 5 6 0 2.753167 0.207518 4.313236 6 6 0 2.703449 0.290243 5.842289 7 6 0 4.101278 0.324501 6.469088 8 6 0 4.104504 0.354539 7.999970 9 1 0 5.129683 0.375142 8.384430 10 1 0 3.589995 1.243009 8.380255 11 1 0 3.614021 -0.532765 8.419855 12 1 0 4.649038 -0.557894 6.113116 13 1 0 4.629279 1.203861 6.078754 14 8 0 2.020404 1.520060 6.190998 15 6 0 0.896151 1.604063 6.952852 16 6 0 0.280485 0.329281 7.504106 17 1 0 -0.593138 0.615643 8.090072 18 1 0 -0.034449 -0.347641 6.702435 19 1 0 0.980143 -0.216151 8.145729 20 8 0 0.425555 2.697161 7.158994 21 1 0 2.147075 -0.568041 6.234672 22 1 0 3.339024 -0.678298 4.040602 23 1 0 3.298352 1.086911 3.943129 24 1 0 0.787822 1.018708 3.923464 25 1 0 0.828495 -0.746500 4.020937 26 8 0 2.106442 -1.179649 1.773068 27 6 0 3.230695 -1.263653 1.011215 28 6 0 3.846362 0.011129 0.459960 29 1 0 4.719984 -0.275233 -0.126006 30 1 0 3.146703 0.556561 -0.181663 31 1 0 4.161295 0.688052 1.261631 32 8 0 3.701291 -2.356750 0.805073 33 1 0 1.979771 0.908451 1.729394 34 1 0 -0.522192 0.898304 1.850950 35 1 0 -0.502433 -0.863450 1.885312 36 1 0 -1.002837 -0.034731 -0.420364 37 1 0 0.512826 0.873176 -0.455789 38 1 0 0.536851 -0.902599 -0.416189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531179 0.000000 3 C 2.573456 1.532311 0.000000 4 C 3.929342 2.545346 1.532095 0.000000 5 C 5.140190 3.926715 2.568179 1.532103 0.000000 6 C 6.467930 5.113259 3.941874 2.568179 1.532095 7 C 7.685526 6.438044 5.113259 3.926715 2.545346 8 C 9.020821 7.685526 6.467930 5.140190 3.929342 9 H 9.855886 8.581701 7.284434 6.047580 4.717048 10 H 9.227149 7.849711 6.729455 5.339652 4.279388 11 H 9.201575 7.818693 6.693610 5.310916 4.260681 12 H 7.714430 6.559948 5.167715 4.155480 2.723921 13 H 7.752187 6.604270 5.221719 4.200086 2.762163 14 O 6.717164 5.319252 4.367558 2.965627 2.405347 15 C 7.226672 5.750524 5.102143 3.646330 3.516591 16 C 7.552238 6.022691 5.509411 4.010159 4.038642 17 H 8.173549 6.651146 6.325086 4.879373 5.062490 18 H 6.746826 5.220477 4.823484 3.395001 3.713122 19 H 8.239983 6.722913 6.046106 4.525575 4.243950 20 O 7.699364 6.279345 5.777180 4.447654 4.440094 21 H 6.643901 5.225561 4.221587 2.786699 2.158878 22 H 5.297112 4.235695 2.807521 2.161604 1.096461 23 H 5.270410 4.225115 2.812048 2.167938 1.098880 24 H 4.162848 2.735723 2.141986 1.096461 2.161604 25 H 4.200501 2.757976 2.143688 1.098880 2.167938 26 O 2.995712 2.415933 1.449344 2.405347 2.965627 27 C 3.598791 3.484845 2.495155 3.516591 3.646330 28 C 3.856118 3.958503 2.938353 4.038642 4.010159 29 H 4.705755 4.974926 4.003236 5.062490 4.879373 30 H 3.179397 3.583980 2.920968 4.243950 4.525575 31 H 4.394040 4.196482 2.939869 3.713122 3.395001 32 O 4.441823 4.429044 3.565918 4.440094 4.447654 33 H 2.792661 2.161132 1.095521 2.158878 2.786699 34 H 2.165472 1.097897 2.139626 2.723921 4.155480 35 H 2.165134 1.097461 2.144629 2.762163 4.200086 36 H 1.095092 2.174561 3.515153 4.717048 6.047580 37 H 1.097354 2.185821 2.854878 4.260681 5.310916 38 H 1.094859 2.181199 2.852193 4.279388 5.339652 6 7 8 9 10 6 C 0.000000 7 C 1.532311 0.000000 8 C 2.573456 1.531179 0.000000 9 H 3.515153 2.174561 1.095092 0.000000 10 H 2.852193 2.181199 1.094859 1.767441 0.000000 11 H 2.854878 2.185821 1.097354 1.767139 1.776378 12 H 2.139626 1.097897 2.165472 2.502088 3.082977 13 H 2.144629 1.097461 2.165134 2.500664 2.525580 14 O 1.449344 2.415933 2.995712 3.973612 2.707992 15 C 2.495155 3.484845 3.598791 4.634917 3.069957 16 C 2.938353 3.958503 3.856118 4.928671 3.543360 17 H 4.003236 4.974926 4.705755 5.735431 4.239858 18 H 2.939869 4.196482 4.394040 5.479031 4.299052 19 H 2.920968 3.583980 3.179397 4.198247 2.999246 20 O 3.565918 4.429044 4.441823 5.387234 3.690491 21 H 1.095521 2.161132 2.792661 3.795656 3.156810 22 H 2.141986 2.735723 4.162848 4.815084 4.752578 23 H 2.143688 2.757976 4.200501 4.856496 4.449440 24 H 2.807521 4.235695 5.297112 6.258286 5.269295 25 H 2.812048 4.225115 5.270410 6.228834 5.530614 26 O 4.367558 5.319252 6.717164 7.434210 7.192019 27 C 5.102143 5.750524 7.226672 7.788203 7.791997 28 C 5.509411 6.022691 7.552238 8.035959 8.019621 29 H 6.325086 6.651146 8.173549 8.545078 8.714265 30 H 6.046106 6.722913 8.239983 8.794492 8.600824 31 H 4.823484 5.220477 6.746826 7.195134 7.163042 32 O 5.777180 6.279345 7.699364 8.182310 8.387732 33 H 4.221587 5.225561 6.643901 7.382132 6.851183 34 H 5.167715 6.559948 7.714430 8.654695 7.724036 35 H 5.221719 6.604270 7.752187 8.688692 7.960492 36 H 7.284434 8.581701 9.855886 10.737793 10.008878 37 H 6.693610 7.818693 9.201575 9.985633 9.363836 38 H 6.729455 7.849711 9.227149 10.008878 9.555248 11 12 13 14 15 11 H 0.000000 12 H 2.528426 0.000000 13 H 3.086644 1.762201 0.000000 14 O 3.423668 3.351667 2.630363 0.000000 15 C 3.755656 4.411731 3.854926 1.360670 0.000000 16 C 3.562890 4.669710 4.659241 2.483853 1.519209 17 H 4.373532 5.724155 5.627169 3.354855 2.118543 18 H 4.036723 4.725098 4.954442 2.823525 2.176666 19 H 2.666964 4.208217 4.427754 2.813813 2.177887 20 O 4.710468 5.433880 4.590007 2.205930 1.207815 21 H 2.632147 2.504934 3.053732 2.092395 2.607418 22 H 4.390291 2.454781 3.059631 3.346003 4.433734 23 H 4.771171 3.039503 2.519115 2.621771 3.885414 24 H 5.532811 4.710545 4.408667 2.629130 3.087323 25 H 5.211076 4.359969 4.741780 3.356651 3.758437 26 O 6.846242 5.068273 5.530349 5.178218 6.003667 27 C 7.454467 5.342208 5.807290 6.003667 6.998353 28 C 7.981837 5.738139 5.797103 6.201273 7.307449 29 H 8.620975 6.245924 6.379262 7.100376 8.262183 30 H 8.682807 6.566831 6.466054 6.542759 7.554042 31 H 7.282175 5.032612 4.867211 5.438227 6.624970 32 O 7.830673 5.684139 6.430461 6.845673 7.832755 33 H 7.036344 5.337805 5.101381 4.503513 5.379834 34 H 7.893460 6.857710 6.671232 5.068273 5.342208 35 H 7.730122 6.671232 6.942132 5.530349 5.807290 36 H 9.985633 8.654695 8.688692 7.434210 7.788203 37 H 9.506373 7.893460 7.730122 6.846242 7.454467 38 H 9.363836 7.724036 7.960492 7.192019 7.791997 16 17 18 19 20 16 C 0.000000 17 H 1.090218 0.000000 18 H 1.095483 1.779209 0.000000 19 H 1.094851 1.780504 1.769120 0.000000 20 O 2.397291 2.497470 3.113016 3.125476 0.000000 21 H 2.429158 3.514595 2.241969 2.266649 3.805199 22 H 4.729243 5.790888 4.309873 4.757097 5.441175 23 H 4.728856 5.706393 4.558429 4.973320 4.603005 24 H 3.681534 4.407962 3.204016 4.403338 3.662935 25 H 3.686473 4.520434 2.845029 4.161511 4.676383 26 O 6.201273 7.100376 5.438227 6.542759 6.845673 27 C 7.307449 8.262183 6.624970 7.554042 7.832755 28 C 7.901689 8.848344 7.359205 8.205968 7.987098 29 H 8.848344 9.824808 8.320906 9.078078 8.963730 30 H 8.205968 9.078078 7.637285 8.639244 8.116160 31 H 7.359205 8.320906 6.948329 7.637285 7.264376 32 O 7.987098 8.963730 7.264376 8.116160 8.754701 33 H 6.047339 6.867592 5.510534 6.590398 5.924156 34 H 5.738139 6.245924 5.032612 6.566831 5.684139 35 H 5.797103 6.379262 4.867211 6.466054 6.430461 36 H 8.035959 8.545078 7.195134 8.794492 8.182310 37 H 7.981837 8.620975 7.282175 8.682807 7.830673 38 H 8.019621 8.714265 7.163042 8.600824 8.387732 21 22 23 24 25 21 H 0.000000 22 H 2.499369 0.000000 23 H 3.052126 1.768365 0.000000 24 H 3.115609 3.066297 2.511533 0.000000 25 H 2.582852 2.511533 3.076954 1.768365 0.000000 26 O 4.503513 2.629130 3.356651 3.346003 2.621771 27 C 5.379834 3.087323 3.758437 4.433734 3.885414 28 C 6.047339 3.681534 3.686473 4.729243 4.728856 29 H 6.867592 4.407962 4.520434 5.790888 5.706393 30 H 6.590398 4.403338 4.161511 4.757097 4.973320 31 H 5.510534 3.204016 2.845029 4.309873 4.558429 32 O 5.924156 3.662935 4.676383 5.441175 4.603005 33 H 4.744001 3.115609 2.582852 2.499369 3.052126 34 H 5.337805 4.710545 4.359969 2.454781 3.039503 35 H 5.101381 4.408667 4.741780 3.059631 2.519115 36 H 7.382132 6.258286 6.228834 4.815084 4.856496 37 H 7.036344 5.532811 5.211076 4.390291 4.771171 38 H 6.851183 5.269295 5.530614 4.752578 4.449440 26 27 28 29 30 26 O 0.000000 27 C 1.360670 0.000000 28 C 2.483853 1.519209 0.000000 29 H 3.354855 2.118543 1.090218 0.000000 30 H 2.813813 2.177887 1.094851 1.780504 0.000000 31 H 2.823525 2.176666 1.095483 1.779209 1.769120 32 O 2.205930 1.207815 2.397291 2.497470 3.125476 33 H 2.092395 2.607418 2.429158 3.514595 2.266649 34 H 3.351667 4.411731 4.669710 5.724155 4.208217 35 H 2.630363 3.854926 4.659241 5.627169 4.427754 36 H 3.973612 4.634917 4.928671 5.735431 4.198247 37 H 3.423668 3.755656 3.562890 4.373532 2.666964 38 H 2.707992 3.069957 3.543360 4.239858 2.999246 31 32 33 34 35 31 H 0.000000 32 O 3.113016 0.000000 33 H 2.241969 3.805199 0.000000 34 H 4.725098 5.433880 2.504934 0.000000 35 H 4.954442 4.590007 3.053732 1.762201 0.000000 36 H 5.479031 5.387234 3.795656 2.502088 2.500664 37 H 4.036723 4.710468 2.632147 2.528426 3.086644 38 H 4.299052 3.690491 3.156810 3.082977 2.525580 36 37 38 36 H 0.000000 37 H 1.767139 0.000000 38 H 1.767441 1.776378 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041081 -0.184334 -4.017937 2 6 0 -2.037855 -0.154295 -2.487055 3 6 0 -0.640026 -0.120038 -1.860256 4 6 0 -0.689744 -0.037313 -0.331203 5 6 0 0.689744 0.037313 0.331203 6 6 0 0.640026 0.120038 1.860256 7 6 0 2.037855 0.154295 2.487055 8 6 0 2.041081 0.184334 4.017937 9 1 0 3.066260 0.204936 4.402397 10 1 0 1.526572 1.072804 4.398222 11 1 0 1.550598 -0.702971 4.437822 12 1 0 2.585615 -0.728099 2.131083 13 1 0 2.565856 1.033656 2.096721 14 8 0 -0.043019 1.349854 2.208965 15 6 0 -1.167272 1.433858 2.970818 16 6 0 -1.782939 0.159076 3.522073 17 1 0 -2.656561 0.445438 4.108039 18 1 0 -2.097872 -0.517847 2.720402 19 1 0 -1.083280 -0.386356 4.163696 20 8 0 -1.637868 2.526956 3.176961 21 1 0 0.083652 -0.738246 2.252639 22 1 0 1.275601 -0.848503 0.058569 23 1 0 1.234928 0.916706 -0.038904 24 1 0 -1.275601 0.848503 -0.058569 25 1 0 -1.234928 -0.916706 0.038904 26 8 0 0.043019 -1.349854 -2.208965 27 6 0 1.167272 -1.433858 -2.970818 28 6 0 1.782939 -0.159076 -3.522073 29 1 0 2.656561 -0.445438 -4.108039 30 1 0 1.083280 0.386356 -4.163696 31 1 0 2.097872 0.517847 -2.720402 32 8 0 1.637868 -2.526956 -3.176961 33 1 0 -0.083652 0.738246 -2.252639 34 1 0 -2.585615 0.728099 -2.131083 35 1 0 -2.565856 -1.033656 -2.096721 36 1 0 -3.066260 -0.204936 -4.402397 37 1 0 -1.550598 0.702971 -4.437822 38 1 0 -1.526572 -1.072804 -4.398222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7476635 0.2391945 0.1982165 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.6532135836 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.70D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000025 0.000022 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.449462370 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005182 0.000000200 0.000006183 2 6 0.000004443 -0.000004020 0.000009731 3 6 -0.000029216 0.000047707 0.000021287 4 6 0.000007918 -0.000000670 -0.000014766 5 6 -0.000007918 0.000000670 0.000014766 6 6 0.000029216 -0.000047707 -0.000021287 7 6 -0.000004443 0.000004020 -0.000009731 8 6 0.000005182 -0.000000200 -0.000006183 9 1 0.000002458 0.000002180 -0.000005339 10 1 0.000009341 0.000001098 0.000000235 11 1 0.000005345 0.000003896 -0.000002351 12 1 0.000005975 0.000000611 -0.000000464 13 1 0.000001697 -0.000003304 -0.000003474 14 8 -0.000038472 0.000055426 0.000019890 15 6 0.000048175 -0.000040587 -0.000016184 16 6 0.000002241 0.000001473 -0.000031866 17 1 0.000006436 0.000000041 0.000003371 18 1 0.000000409 0.000003104 0.000014025 19 1 0.000005037 0.000014980 0.000015501 20 8 -0.000001414 0.000029524 0.000015038 21 1 0.000006091 0.000007820 0.000001684 22 1 0.000003254 0.000000017 -0.000001743 23 1 0.000001893 -0.000002663 -0.000002485 24 1 -0.000003254 -0.000000017 0.000001743 25 1 -0.000001893 0.000002663 0.000002485 26 8 0.000038472 -0.000055426 -0.000019890 27 6 -0.000048175 0.000040587 0.000016184 28 6 -0.000002241 -0.000001473 0.000031866 29 1 -0.000006436 -0.000000041 -0.000003371 30 1 -0.000005037 -0.000014980 -0.000015501 31 1 -0.000000409 -0.000003104 -0.000014025 32 8 0.000001414 -0.000029524 -0.000015038 33 1 -0.000006091 -0.000007820 -0.000001684 34 1 -0.000005975 -0.000000611 0.000000464 35 1 -0.000001697 0.000003304 0.000003474 36 1 -0.000002458 -0.000002180 0.000005339 37 1 -0.000005345 -0.000003896 0.000002351 38 1 -0.000009341 -0.000001098 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055426 RMS 0.000017004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043414 RMS 0.000007889 Search for a local minimum. Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.32D-07 DEPred=-1.04D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.38D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00156 0.00230 0.00230 0.00242 0.00292 Eigenvalues --- 0.00301 0.00317 0.00337 0.00468 0.00773 Eigenvalues --- 0.01060 0.01417 0.01811 0.02005 0.03319 Eigenvalues --- 0.03380 0.03442 0.03569 0.04008 0.04211 Eigenvalues --- 0.04730 0.04748 0.04819 0.04826 0.04846 Eigenvalues --- 0.04954 0.05195 0.05399 0.05407 0.05513 Eigenvalues --- 0.05518 0.07058 0.07141 0.07330 0.07375 Eigenvalues --- 0.07593 0.07744 0.08499 0.08547 0.08549 Eigenvalues --- 0.08619 0.12323 0.12345 0.12365 0.12442 Eigenvalues --- 0.15334 0.15837 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16036 Eigenvalues --- 0.16121 0.16284 0.16466 0.18137 0.19462 Eigenvalues --- 0.20040 0.21740 0.21953 0.21966 0.22431 Eigenvalues --- 0.25000 0.25000 0.25000 0.25097 0.27684 Eigenvalues --- 0.28189 0.28253 0.28826 0.28956 0.28956 Eigenvalues --- 0.29873 0.30143 0.31762 0.31931 0.31956 Eigenvalues --- 0.31967 0.32002 0.32011 0.32047 0.32069 Eigenvalues --- 0.32102 0.32113 0.32140 0.32161 0.32166 Eigenvalues --- 0.32187 0.32190 0.32201 0.32207 0.32219 Eigenvalues --- 0.32223 0.32319 0.32432 0.32445 0.33389 Eigenvalues --- 0.34468 0.40166 0.42343 0.43621 0.49774 Eigenvalues --- 0.57712 0.93910 0.94145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.35774974D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98577 -0.80483 -0.44178 0.37457 -0.11373 Iteration 1 RMS(Cart)= 0.00078692 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89351 0.00000 0.00000 -0.00001 -0.00001 2.89350 R2 2.06942 0.00000 0.00003 -0.00003 0.00000 2.06942 R3 2.07370 0.00000 0.00002 -0.00001 0.00000 2.07370 R4 2.06898 0.00000 0.00002 -0.00002 0.00001 2.06899 R5 2.89565 -0.00001 0.00006 -0.00007 0.00000 2.89564 R6 2.07472 0.00000 0.00002 0.00000 0.00002 2.07474 R7 2.07390 0.00000 0.00002 -0.00003 0.00000 2.07390 R8 2.89524 -0.00002 0.00001 -0.00007 -0.00005 2.89519 R9 2.73886 0.00004 -0.00002 0.00010 0.00008 2.73895 R10 2.07024 -0.00001 0.00001 -0.00002 -0.00001 2.07022 R11 2.89526 0.00000 -0.00001 0.00001 0.00000 2.89525 R12 2.07201 0.00000 0.00002 -0.00001 0.00001 2.07202 R13 2.07658 0.00000 0.00002 -0.00002 0.00001 2.07659 R14 2.89524 -0.00002 0.00001 -0.00007 -0.00005 2.89519 R15 2.07201 0.00000 0.00002 -0.00001 0.00001 2.07202 R16 2.07658 0.00000 0.00002 -0.00002 0.00001 2.07659 R17 2.89565 -0.00001 0.00006 -0.00007 0.00000 2.89564 R18 2.73886 0.00004 -0.00002 0.00010 0.00008 2.73895 R19 2.07024 -0.00001 0.00001 -0.00002 -0.00001 2.07022 R20 2.89351 0.00000 0.00000 -0.00001 -0.00001 2.89350 R21 2.07472 0.00000 0.00002 0.00000 0.00002 2.07474 R22 2.07390 0.00000 0.00002 -0.00003 0.00000 2.07390 R23 2.06942 0.00000 0.00003 -0.00003 0.00000 2.06942 R24 2.06898 0.00000 0.00002 -0.00002 0.00001 2.06899 R25 2.07370 0.00000 0.00002 -0.00001 0.00000 2.07370 R26 2.57129 -0.00003 0.00000 -0.00004 -0.00004 2.57126 R27 2.87089 0.00000 0.00005 -0.00001 0.00004 2.87093 R28 2.28244 0.00003 -0.00001 0.00001 0.00001 2.28245 R29 2.06021 0.00000 0.00002 -0.00002 -0.00001 2.06021 R30 2.07016 -0.00001 -0.00001 -0.00003 -0.00004 2.07012 R31 2.06897 0.00000 0.00006 -0.00001 0.00005 2.06902 R32 2.57129 -0.00003 0.00000 -0.00004 -0.00004 2.57126 R33 2.87089 0.00000 0.00005 -0.00001 0.00004 2.87093 R34 2.28244 0.00003 -0.00001 0.00001 0.00001 2.28245 R35 2.06021 0.00000 0.00002 -0.00002 -0.00001 2.06021 R36 2.06897 0.00000 0.00006 -0.00001 0.00005 2.06902 R37 2.07016 -0.00001 -0.00001 -0.00003 -0.00004 2.07012 A1 1.93195 0.00000 0.00004 -0.00004 0.00000 1.93195 A2 1.94524 0.00000 -0.00001 0.00001 0.00000 1.94524 A3 1.94142 0.00001 -0.00002 0.00003 0.00001 1.94143 A4 1.87477 0.00000 0.00001 -0.00001 0.00001 1.87477 A5 1.87834 0.00000 -0.00002 0.00000 -0.00002 1.87833 A6 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A7 1.99472 -0.00001 -0.00002 -0.00002 -0.00004 1.99467 A8 1.91653 0.00000 0.00000 0.00000 0.00001 1.91653 A9 1.91651 0.00000 0.00001 0.00001 0.00002 1.91653 A10 1.88024 0.00001 -0.00001 0.00002 0.00002 1.88026 A11 1.88737 0.00000 0.00002 -0.00002 0.00000 1.88737 A12 1.86360 0.00000 0.00000 0.00000 0.00000 1.86360 A13 1.96043 0.00001 0.00005 -0.00003 0.00002 1.96044 A14 1.88865 -0.00001 -0.00010 0.00004 -0.00006 1.88859 A15 1.91165 0.00000 -0.00003 -0.00002 -0.00005 1.91160 A16 1.87678 0.00000 0.00003 0.00002 0.00005 1.87683 A17 1.90884 0.00000 0.00006 -0.00002 0.00004 1.90888 A18 1.91693 0.00000 -0.00001 0.00002 0.00001 1.91693 A19 1.98767 0.00000 0.00006 -0.00003 0.00003 1.98770 A20 1.88506 0.00000 -0.00002 0.00001 -0.00001 1.88505 A21 1.88496 0.00000 0.00001 -0.00002 -0.00001 1.88495 A22 1.91159 0.00000 -0.00001 0.00001 0.00000 1.91160 A23 1.91779 0.00000 -0.00002 0.00004 0.00002 1.91780 A24 1.87306 0.00000 -0.00002 -0.00001 -0.00003 1.87303 A25 1.98767 0.00000 0.00006 -0.00003 0.00003 1.98770 A26 1.91159 0.00000 -0.00001 0.00001 0.00000 1.91160 A27 1.91779 0.00000 -0.00002 0.00004 0.00002 1.91780 A28 1.88506 0.00000 -0.00002 0.00001 -0.00001 1.88505 A29 1.88496 0.00000 0.00001 -0.00002 -0.00001 1.88495 A30 1.87306 0.00000 -0.00002 -0.00001 -0.00003 1.87303 A31 1.96043 0.00001 0.00005 -0.00003 0.00002 1.96044 A32 1.87678 0.00000 0.00003 0.00002 0.00005 1.87683 A33 1.90884 0.00000 0.00006 -0.00002 0.00004 1.90888 A34 1.88865 -0.00001 -0.00010 0.00004 -0.00006 1.88859 A35 1.91165 0.00000 -0.00003 -0.00002 -0.00005 1.91160 A36 1.91693 0.00000 -0.00001 0.00002 0.00001 1.91693 A37 1.99472 -0.00001 -0.00002 -0.00002 -0.00004 1.99467 A38 1.88024 0.00001 -0.00001 0.00002 0.00002 1.88026 A39 1.88737 0.00000 0.00002 -0.00002 0.00000 1.88737 A40 1.91653 0.00000 0.00000 0.00000 0.00001 1.91653 A41 1.91651 0.00000 0.00001 0.00001 0.00002 1.91653 A42 1.86360 0.00000 0.00000 0.00000 0.00000 1.86360 A43 1.93195 0.00000 0.00004 -0.00004 0.00000 1.93195 A44 1.94142 0.00001 -0.00002 0.00003 0.00001 1.94143 A45 1.94524 0.00000 -0.00001 0.00001 0.00000 1.94524 A46 1.87834 0.00000 -0.00002 0.00000 -0.00002 1.87833 A47 1.87477 0.00000 0.00001 -0.00001 0.00001 1.87477 A48 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 A49 2.18523 -0.00002 -0.00002 -0.00002 -0.00004 2.18519 A50 2.07854 0.00001 -0.00002 0.00002 0.00000 2.07853 A51 2.06390 0.00000 -0.00001 0.00001 0.00000 2.06390 A52 2.14074 -0.00001 0.00004 -0.00003 0.00000 2.14074 A53 1.87482 0.00000 0.00002 -0.00003 -0.00001 1.87481 A54 1.94924 0.00002 0.00018 0.00010 0.00028 1.94952 A55 1.95163 -0.00001 -0.00028 -0.00002 -0.00030 1.95133 A56 1.90208 -0.00001 0.00009 0.00000 0.00010 1.90218 A57 1.90494 -0.00001 -0.00006 -0.00005 -0.00011 1.90482 A58 1.88046 0.00000 0.00005 -0.00001 0.00004 1.88051 A59 2.18523 -0.00002 -0.00002 -0.00002 -0.00004 2.18519 A60 2.07854 0.00001 -0.00002 0.00002 0.00000 2.07853 A61 2.06390 0.00000 -0.00001 0.00001 0.00000 2.06390 A62 2.14074 -0.00001 0.00004 -0.00003 0.00000 2.14074 A63 1.87482 0.00000 0.00002 -0.00003 -0.00001 1.87481 A64 1.95163 -0.00001 -0.00028 -0.00002 -0.00030 1.95133 A65 1.94924 0.00002 0.00018 0.00010 0.00028 1.94952 A66 1.90494 -0.00001 -0.00006 -0.00005 -0.00011 1.90482 A67 1.90208 -0.00001 0.00009 0.00000 0.00010 1.90218 A68 1.88046 0.00000 0.00005 -0.00001 0.00004 1.88051 D1 -3.13862 0.00000 0.00005 0.00009 0.00015 -3.13847 D2 -1.02370 0.00000 0.00003 0.00011 0.00014 -1.02355 D3 1.02039 0.00000 0.00003 0.00012 0.00016 1.02055 D4 -1.05320 0.00000 0.00009 0.00007 0.00015 -1.05304 D5 1.06173 0.00000 0.00007 0.00008 0.00015 1.06187 D6 3.10581 0.00000 0.00007 0.00010 0.00016 3.10598 D7 1.05715 0.00000 0.00006 0.00010 0.00016 1.05731 D8 -3.11111 0.00000 0.00004 0.00011 0.00016 -3.11095 D9 -1.06702 0.00000 0.00004 0.00013 0.00017 -1.06685 D10 3.10381 0.00000 0.00009 -0.00018 -0.00008 3.10372 D11 -1.11031 0.00000 0.00010 -0.00015 -0.00005 -1.11036 D12 0.97907 0.00000 0.00001 -0.00011 -0.00011 0.97897 D13 0.96896 0.00000 0.00011 -0.00018 -0.00007 0.96888 D14 3.03802 0.00000 0.00012 -0.00015 -0.00004 3.03798 D15 -1.15578 0.00000 0.00002 -0.00012 -0.00010 -1.15588 D16 -1.03927 0.00000 0.00010 -0.00019 -0.00008 -1.03935 D17 1.02980 0.00000 0.00011 -0.00016 -0.00005 1.02975 D18 3.11918 0.00000 0.00002 -0.00013 -0.00011 3.11908 D19 -3.11419 0.00000 -0.00019 0.00039 0.00019 -3.11399 D20 -0.98679 0.00000 -0.00018 0.00039 0.00021 -0.98658 D21 1.03376 0.00000 -0.00021 0.00037 0.00016 1.03392 D22 1.09296 0.00000 -0.00013 0.00035 0.00022 1.09318 D23 -3.06283 0.00000 -0.00011 0.00035 0.00024 -3.06260 D24 -1.04229 0.00000 -0.00014 0.00033 0.00019 -1.04210 D25 -0.98784 0.00000 -0.00016 0.00032 0.00016 -0.98768 D26 1.13955 0.00000 -0.00015 0.00032 0.00018 1.13973 D27 -3.12309 0.00000 -0.00018 0.00031 0.00013 -3.12296 D28 2.02874 0.00000 0.00030 -0.00035 -0.00005 2.02869 D29 -2.13294 0.00001 0.00032 -0.00035 -0.00004 -2.13298 D30 -0.05732 0.00000 0.00040 -0.00036 0.00004 -0.05728 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02893 0.00000 0.00001 0.00000 0.00001 -1.02892 D33 1.02450 0.00000 -0.00003 0.00002 -0.00002 1.02449 D34 1.02893 0.00000 -0.00001 0.00000 -0.00001 1.02892 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08817 0.00000 -0.00004 0.00002 -0.00002 -1.08819 D37 -1.02450 0.00000 0.00003 -0.00002 0.00002 -1.02449 D38 1.08817 0.00000 0.00004 -0.00002 0.00002 1.08819 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11419 0.00000 0.00019 -0.00039 -0.00019 3.11399 D41 -1.09296 0.00000 0.00013 -0.00035 -0.00022 -1.09318 D42 0.98784 0.00000 0.00016 -0.00032 -0.00016 0.98768 D43 0.98679 0.00000 0.00018 -0.00039 -0.00021 0.98658 D44 3.06283 0.00000 0.00011 -0.00035 -0.00024 3.06260 D45 -1.13955 0.00000 0.00015 -0.00032 -0.00018 -1.13973 D46 -1.03376 0.00000 0.00021 -0.00037 -0.00016 -1.03392 D47 1.04229 0.00000 0.00014 -0.00033 -0.00019 1.04210 D48 3.12309 0.00000 0.00018 -0.00031 -0.00013 3.12296 D49 -3.10381 0.00000 -0.00009 0.00018 0.00008 -3.10372 D50 -0.96896 0.00000 -0.00011 0.00018 0.00007 -0.96888 D51 1.03927 0.00000 -0.00010 0.00019 0.00008 1.03935 D52 1.11031 0.00000 -0.00010 0.00015 0.00005 1.11036 D53 -3.03802 0.00000 -0.00012 0.00015 0.00004 -3.03798 D54 -1.02980 0.00000 -0.00011 0.00016 0.00005 -1.02975 D55 -0.97907 0.00000 -0.00001 0.00011 0.00011 -0.97897 D56 1.15578 0.00000 -0.00002 0.00012 0.00010 1.15588 D57 -3.11918 0.00000 -0.00002 0.00013 0.00011 -3.11908 D58 2.13294 -0.00001 -0.00032 0.00035 0.00004 2.13298 D59 -2.02874 0.00000 -0.00030 0.00035 0.00005 -2.02869 D60 0.05732 0.00000 -0.00040 0.00036 -0.00004 0.05728 D61 3.13862 0.00000 -0.00005 -0.00009 -0.00015 3.13847 D62 -1.05715 0.00000 -0.00006 -0.00010 -0.00016 -1.05731 D63 1.05320 0.00000 -0.00009 -0.00007 -0.00015 1.05304 D64 1.02370 0.00000 -0.00003 -0.00011 -0.00014 1.02355 D65 3.11111 0.00000 -0.00004 -0.00011 -0.00016 3.11095 D66 -1.06173 0.00000 -0.00007 -0.00008 -0.00015 -1.06187 D67 -1.02039 0.00000 -0.00003 -0.00012 -0.00016 -1.02055 D68 1.06702 0.00000 -0.00004 -0.00013 -0.00017 1.06685 D69 -3.10581 0.00000 -0.00007 -0.00010 -0.00016 -3.10598 D70 0.00380 -0.00001 -0.00050 -0.00064 -0.00114 0.00266 D71 -3.13363 -0.00001 -0.00063 -0.00058 -0.00121 -3.13484 D72 3.12864 0.00000 0.00126 0.00057 0.00183 3.13047 D73 -1.06982 0.00000 0.00149 0.00061 0.00210 -1.06772 D74 1.03901 0.00001 0.00149 0.00066 0.00215 1.04116 D75 -0.01731 0.00000 0.00140 0.00051 0.00190 -0.01541 D76 2.06741 0.00000 0.00163 0.00055 0.00218 2.06960 D77 -2.10694 0.00001 0.00163 0.00060 0.00223 -2.10472 D78 -0.00380 0.00001 0.00050 0.00064 0.00114 -0.00266 D79 3.13363 0.00001 0.00063 0.00058 0.00121 3.13484 D80 -3.12864 0.00000 -0.00126 -0.00057 -0.00183 -3.13047 D81 -1.03901 -0.00001 -0.00149 -0.00066 -0.00215 -1.04116 D82 1.06982 0.00000 -0.00149 -0.00061 -0.00210 1.06772 D83 0.01731 0.00000 -0.00140 -0.00051 -0.00190 0.01541 D84 2.10694 -0.00001 -0.00163 -0.00060 -0.00223 2.10472 D85 -2.06741 0.00000 -0.00163 -0.00055 -0.00218 -2.06960 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004093 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-6.672621D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022053 -0.014189 -0.035698 2 6 0 0.025345 0.015742 1.495179 3 6 0 1.423224 0.050017 2.121859 4 6 0 1.373659 0.132749 3.650888 5 6 0 2.753187 0.207662 4.313178 6 6 0 2.703622 0.290394 5.842207 7 6 0 4.101502 0.324669 6.468887 8 6 0 4.104793 0.354599 7.999764 9 1 0 5.129989 0.375070 8.384187 10 1 0 3.590403 1.243103 8.380142 11 1 0 3.614228 -0.532683 8.419607 12 1 0 4.649283 -0.557685 6.112820 13 1 0 4.629433 1.204077 6.078571 14 8 0 2.020623 1.520248 6.191056 15 6 0 0.896504 1.604191 6.953078 16 6 0 0.280098 0.329226 7.503138 17 1 0 -0.594382 0.615408 8.087906 18 1 0 -0.033478 -0.347827 6.701074 19 1 0 0.978990 -0.215943 8.145864 20 8 0 0.426639 2.697385 7.160400 21 1 0 2.147331 -0.567889 6.234692 22 1 0 3.339211 -0.678038 4.040499 23 1 0 3.298183 1.087150 3.943012 24 1 0 0.787635 1.018448 3.923567 25 1 0 0.828663 -0.746740 4.021054 26 8 0 2.106223 -1.179837 1.773010 27 6 0 3.230342 -1.263780 1.010988 28 6 0 3.846748 0.011184 0.460928 29 1 0 4.721228 -0.274997 -0.123840 30 1 0 3.147856 0.556353 -0.181798 31 1 0 4.160325 0.688238 1.262992 32 8 0 3.700207 -2.356975 0.803666 33 1 0 1.979515 0.908300 1.729374 34 1 0 -0.522437 0.898095 1.851246 35 1 0 -0.502587 -0.863666 1.885495 36 1 0 -1.003142 -0.034660 -0.420121 37 1 0 0.512618 0.873094 -0.455541 38 1 0 0.536443 -0.902692 -0.416076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531173 0.000000 3 C 2.573413 1.532309 0.000000 4 C 3.929293 2.545334 1.532067 0.000000 5 C 5.140140 3.926714 2.568177 1.532103 0.000000 6 C 6.467871 5.113243 3.941851 2.568177 1.532067 7 C 7.685464 6.438033 5.113243 3.926714 2.545334 8 C 9.020722 7.685464 6.467871 5.140140 3.929293 9 H 9.855810 8.581663 7.284402 6.047549 4.717025 10 H 9.227148 7.849762 6.729504 5.339727 4.279399 11 H 9.201345 7.818475 6.693404 5.310709 4.260546 12 H 7.714332 6.559896 5.167642 4.155421 2.723903 13 H 7.752188 6.604336 5.221801 4.200174 2.762201 14 O 6.717235 5.319393 4.367703 2.965834 2.405402 15 C 7.226812 5.750718 5.102310 3.646544 3.516623 16 C 7.551064 6.021523 5.508435 4.009278 4.038166 17 H 8.171250 6.648888 6.323299 4.877835 5.061723 18 H 6.745257 5.218906 4.821770 3.393320 3.711619 19 H 8.239805 6.722702 6.046215 4.525722 4.244608 20 O 7.700659 6.280683 5.778290 4.448695 4.440520 21 H 6.643883 5.225556 4.221556 2.786666 2.158878 22 H 5.297133 4.235764 2.807534 2.161612 1.096468 23 H 5.270305 4.225077 2.812066 2.167951 1.098883 24 H 4.162720 2.735612 2.141958 1.096468 2.161612 25 H 4.200534 2.758033 2.143657 1.098883 2.167951 26 O 2.995651 2.415917 1.449387 2.405402 2.965834 27 C 3.598632 3.484771 2.495150 3.516623 3.646544 28 C 3.856886 3.958891 2.938310 4.038166 4.009278 29 H 4.707232 4.975648 4.003202 5.061723 4.877835 30 H 3.180803 3.585330 2.921912 4.244608 4.525722 31 H 4.393779 4.195738 2.938826 3.711619 3.393320 32 O 4.440945 4.428610 3.565935 4.440520 4.448695 33 H 2.792512 2.161085 1.095515 2.158878 2.786666 34 H 2.165477 1.097905 2.139641 2.723903 4.155421 35 H 2.165143 1.097459 2.144629 2.762201 4.200174 36 H 1.095092 2.174557 3.515123 4.717025 6.047549 37 H 1.097356 2.185817 2.854759 4.260546 5.310709 38 H 1.094862 2.181201 2.852218 4.279399 5.339727 6 7 8 9 10 6 C 0.000000 7 C 1.532309 0.000000 8 C 2.573413 1.531173 0.000000 9 H 3.515123 2.174557 1.095092 0.000000 10 H 2.852218 2.181201 1.094862 1.767433 0.000000 11 H 2.854759 2.185817 1.097356 1.767145 1.776384 12 H 2.139641 1.097905 2.165477 2.502042 3.082987 13 H 2.144629 1.097459 2.165143 2.500734 2.525536 14 O 1.449387 2.415917 2.995651 3.973589 2.707972 15 C 2.495150 3.484771 3.598632 4.634782 3.069852 16 C 2.938310 3.958891 3.856886 4.929481 3.544351 17 H 4.003202 4.975648 4.707232 5.737069 4.241678 18 H 2.938826 4.195738 4.393779 5.478763 4.299168 19 H 2.921912 3.585330 3.180803 4.199629 3.000530 20 O 3.565935 4.428610 4.440945 5.386306 3.689459 21 H 1.095515 2.161085 2.792512 3.795490 3.156755 22 H 2.141958 2.735612 4.162720 4.814929 4.752512 23 H 2.143657 2.758033 4.200534 4.856604 4.449476 24 H 2.807534 4.235764 5.297133 6.258362 5.269444 25 H 2.812066 4.225077 5.270305 6.228707 5.530672 26 O 4.367703 5.319393 6.717235 7.434283 7.192192 27 C 5.102310 5.750718 7.226812 7.788360 7.792210 28 C 5.508435 6.021523 7.551064 8.034746 8.018558 29 H 6.323299 6.648888 8.171250 8.542610 8.712123 30 H 6.046215 6.722702 8.239805 8.794192 8.600830 31 H 4.821770 5.218906 6.745257 7.193729 7.161459 32 O 5.778290 6.280683 7.700659 8.183681 8.389016 33 H 4.221556 5.225556 6.643883 7.382164 6.851260 34 H 5.167642 6.559896 7.714332 8.654640 7.724051 35 H 5.221801 6.604336 7.752188 8.688693 7.960621 36 H 7.284402 8.581663 9.855810 10.737738 10.008894 37 H 6.693404 7.818475 9.201345 9.985435 9.363704 38 H 6.729504 7.849762 9.227148 10.008894 9.555341 11 12 13 14 15 11 H 0.000000 12 H 2.528483 0.000000 13 H 3.086652 1.762206 0.000000 14 O 3.423527 3.351682 2.630306 0.000000 15 C 3.755391 4.411699 3.854818 1.360650 0.000000 16 C 3.563597 4.670050 4.659557 2.483851 1.519228 17 H 4.374990 5.724782 5.627806 3.354851 2.118552 18 H 4.036495 4.724229 4.953651 2.822969 2.176866 19 H 2.668284 4.209644 4.428983 2.814361 2.177711 20 O 4.709529 5.433564 4.589532 2.205916 1.207820 21 H 2.631896 2.504939 3.053697 2.092433 2.607408 22 H 4.390142 2.454646 3.059537 3.346047 4.433791 23 H 4.771126 3.039576 2.519228 2.621724 3.885343 24 H 5.532632 4.710557 4.408845 2.629367 3.087537 25 H 5.210802 4.359858 4.741826 3.356920 3.758755 26 O 6.846177 5.068351 5.530596 5.178506 6.003944 27 C 7.454496 5.342346 5.807596 6.003944 6.998607 28 C 7.980628 5.736859 5.795990 6.200514 7.306820 29 H 8.618720 6.243478 6.376989 7.098879 8.260910 30 H 8.682607 6.566398 6.465821 6.543166 7.554668 31 H 7.280522 5.031126 4.865794 5.436578 6.623335 32 O 7.831857 5.685535 6.431887 6.846738 7.833700 33 H 7.036187 5.337731 5.101477 4.503641 5.379987 34 H 7.893193 6.857623 6.671257 5.068351 5.342346 35 H 7.729964 6.671257 6.942268 5.530596 5.807596 36 H 9.985435 8.654640 8.688693 7.434283 7.788360 37 H 9.506021 7.893193 7.729964 6.846177 7.454496 38 H 9.363704 7.724051 7.960621 7.192192 7.792210 16 17 18 19 20 16 C 0.000000 17 H 1.090215 0.000000 18 H 1.095463 1.779252 0.000000 19 H 1.094877 1.780450 1.769154 0.000000 20 O 2.397315 2.497475 3.113841 3.124693 0.000000 21 H 2.429059 3.514482 2.240953 2.267480 3.805224 22 H 4.728913 5.790307 4.308449 4.757961 5.441538 23 H 4.728401 5.705677 4.556976 4.973999 4.603282 24 H 3.680482 4.406147 3.202418 4.403195 3.664183 25 H 3.685585 4.518826 2.843400 4.161538 4.677511 26 O 6.200514 7.098879 5.436578 6.543166 6.846738 27 C 7.306820 8.260910 6.623335 7.554668 7.833700 28 C 7.900307 8.846440 7.356933 8.205721 7.987224 29 H 8.846440 9.822489 8.318172 9.077215 8.963186 30 H 8.205721 9.077215 7.636252 8.640044 8.117691 31 H 7.356933 8.318172 6.945080 7.636252 7.263367 32 O 7.987224 8.963186 7.263367 8.117691 8.756190 33 H 6.046461 6.865978 5.508883 6.590623 5.925225 34 H 5.736859 6.243478 5.031126 6.566398 5.685535 35 H 5.795990 6.376989 4.865794 6.465821 6.431887 36 H 8.034746 8.542610 7.193729 8.794192 8.183681 37 H 7.980628 8.618720 7.280522 8.682607 7.831857 38 H 8.018558 8.712123 7.161459 8.600830 8.389016 21 22 23 24 25 21 H 0.000000 22 H 2.499438 0.000000 23 H 3.052116 1.768354 0.000000 24 H 3.115532 3.066313 2.511563 0.000000 25 H 2.582841 2.511563 3.076974 1.768354 0.000000 26 O 4.503641 2.629367 3.356920 3.346047 2.621724 27 C 5.379987 3.087537 3.758755 4.433791 3.885343 28 C 6.046461 3.680482 3.685585 4.728913 4.728401 29 H 6.865978 4.406147 4.518826 5.790307 5.705677 30 H 6.590623 4.403195 4.161538 4.757961 4.973999 31 H 5.508883 3.202418 2.843400 4.308449 4.556976 32 O 5.925225 3.664183 4.677511 5.441538 4.603282 33 H 4.743963 3.115532 2.582841 2.499438 3.052116 34 H 5.337731 4.710557 4.359858 2.454646 3.039576 35 H 5.101477 4.408845 4.741826 3.059537 2.519228 36 H 7.382164 6.258362 6.228707 4.814929 4.856604 37 H 7.036187 5.532632 5.210802 4.390142 4.771126 38 H 6.851260 5.269444 5.530672 4.752512 4.449476 26 27 28 29 30 26 O 0.000000 27 C 1.360650 0.000000 28 C 2.483851 1.519228 0.000000 29 H 3.354851 2.118552 1.090215 0.000000 30 H 2.814361 2.177711 1.094877 1.780450 0.000000 31 H 2.822969 2.176866 1.095463 1.779252 1.769154 32 O 2.205916 1.207820 2.397315 2.497475 3.124693 33 H 2.092433 2.607408 2.429059 3.514482 2.267480 34 H 3.351682 4.411699 4.670050 5.724782 4.209644 35 H 2.630306 3.854818 4.659557 5.627806 4.428983 36 H 3.973589 4.634782 4.929481 5.737069 4.199629 37 H 3.423527 3.755391 3.563597 4.374990 2.668284 38 H 2.707972 3.069852 3.544351 4.241678 3.000530 31 32 33 34 35 31 H 0.000000 32 O 3.113841 0.000000 33 H 2.240953 3.805224 0.000000 34 H 4.724229 5.433564 2.504939 0.000000 35 H 4.953651 4.589532 3.053697 1.762206 0.000000 36 H 5.478763 5.386306 3.795490 2.502042 2.500734 37 H 4.036495 4.709529 2.631896 2.528483 3.086652 38 H 4.299168 3.689459 3.156755 3.082987 2.525536 36 37 38 36 H 0.000000 37 H 1.767145 0.000000 38 H 1.767433 1.776384 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041370 -0.184394 -4.017731 2 6 0 -2.038079 -0.154463 -2.486854 3 6 0 -0.640199 -0.120189 -1.860174 4 6 0 -0.689764 -0.037456 -0.331145 5 6 0 0.689764 0.037456 0.331145 6 6 0 0.640199 0.120189 1.860174 7 6 0 2.038079 0.154463 2.486854 8 6 0 2.041370 0.184394 4.017731 9 1 0 3.066566 0.204865 4.402154 10 1 0 1.526980 1.072898 4.398109 11 1 0 1.550805 -0.702888 4.437574 12 1 0 2.585860 -0.727890 2.130787 13 1 0 2.566010 1.033871 2.096538 14 8 0 -0.042800 1.350042 2.209023 15 6 0 -1.166919 1.433985 2.971045 16 6 0 -1.783325 0.159021 3.521105 17 1 0 -2.657805 0.445203 4.105873 18 1 0 -2.096901 -0.518032 2.719041 19 1 0 -1.084433 -0.386148 4.163831 20 8 0 -1.636784 2.527180 3.178367 21 1 0 0.083908 -0.738094 2.252659 22 1 0 1.275788 -0.848243 0.058466 23 1 0 1.234760 0.916945 -0.039021 24 1 0 -1.275788 0.848243 -0.058466 25 1 0 -1.234760 -0.916945 0.039021 26 8 0 0.042800 -1.350042 -2.209023 27 6 0 1.166919 -1.433985 -2.971045 28 6 0 1.783325 -0.159021 -3.521105 29 1 0 2.657805 -0.445203 -4.105873 30 1 0 1.084433 0.386148 -4.163831 31 1 0 2.096901 0.518032 -2.719041 32 8 0 1.636784 -2.527180 -3.178367 33 1 0 -0.083908 0.738094 -2.252659 34 1 0 -2.585860 0.727890 -2.130787 35 1 0 -2.566010 -1.033871 -2.096538 36 1 0 -3.066566 -0.204865 -4.402154 37 1 0 -1.550805 0.702888 -4.437574 38 1 0 -1.526980 -1.072898 -4.398109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7477221 0.2391786 0.1982127 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.6512957182 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.70D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000030 0.000034 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.449462483 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007049 -0.000003670 0.000001029 2 6 0.000002894 -0.000003179 0.000011792 3 6 -0.000025730 0.000034594 0.000011428 4 6 0.000003149 0.000000216 -0.000004502 5 6 -0.000003149 -0.000000216 0.000004502 6 6 0.000025730 -0.000034594 -0.000011428 7 6 -0.000002894 0.000003179 -0.000011792 8 6 0.000007049 0.000003670 -0.000001029 9 1 0.000002629 0.000001206 -0.000005188 10 1 0.000008672 -0.000000927 -0.000001577 11 1 0.000005626 0.000004527 -0.000003043 12 1 0.000001770 0.000003621 0.000001285 13 1 0.000003184 -0.000002909 -0.000002620 14 8 -0.000017386 0.000031199 0.000012454 15 6 0.000031038 -0.000037895 -0.000011148 16 6 0.000018011 0.000013460 -0.000013804 17 1 0.000004854 0.000001175 0.000004687 18 1 -0.000000882 0.000005756 0.000009988 19 1 -0.000001332 0.000008155 0.000006701 20 8 -0.000005281 0.000021772 0.000009087 21 1 0.000003024 0.000008229 0.000001534 22 1 -0.000000698 0.000001421 -0.000001655 23 1 -0.000000761 -0.000003087 -0.000002310 24 1 0.000000698 -0.000001421 0.000001655 25 1 0.000000761 0.000003087 0.000002310 26 8 0.000017386 -0.000031199 -0.000012454 27 6 -0.000031038 0.000037895 0.000011148 28 6 -0.000018011 -0.000013460 0.000013804 29 1 -0.000004854 -0.000001175 -0.000004687 30 1 0.000001332 -0.000008155 -0.000006701 31 1 0.000000882 -0.000005756 -0.000009988 32 8 0.000005281 -0.000021772 -0.000009087 33 1 -0.000003024 -0.000008229 -0.000001534 34 1 -0.000001770 -0.000003621 -0.000001285 35 1 -0.000003184 0.000002909 0.000002620 36 1 -0.000002629 -0.000001206 0.000005188 37 1 -0.000005626 -0.000004527 0.000003043 38 1 -0.000008672 0.000000927 0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037895 RMS 0.000011912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022667 RMS 0.000005231 Search for a local minimum. Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.13D-07 DEPred=-6.67D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.66D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00148 0.00230 0.00230 0.00242 0.00270 Eigenvalues --- 0.00301 0.00310 0.00329 0.00468 0.00773 Eigenvalues --- 0.01060 0.01417 0.01825 0.02005 0.03319 Eigenvalues --- 0.03384 0.03442 0.03569 0.03983 0.04211 Eigenvalues --- 0.04730 0.04759 0.04819 0.04825 0.04836 Eigenvalues --- 0.04954 0.05196 0.05399 0.05412 0.05513 Eigenvalues --- 0.05522 0.06966 0.07142 0.07297 0.07330 Eigenvalues --- 0.07593 0.07783 0.08499 0.08548 0.08558 Eigenvalues --- 0.08633 0.12323 0.12348 0.12365 0.12413 Eigenvalues --- 0.15414 0.15768 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16035 Eigenvalues --- 0.16092 0.16347 0.16466 0.18310 0.19462 Eigenvalues --- 0.19656 0.21521 0.21953 0.21966 0.22303 Eigenvalues --- 0.23688 0.25000 0.25000 0.25000 0.27411 Eigenvalues --- 0.27778 0.28189 0.28253 0.28956 0.28993 Eigenvalues --- 0.30081 0.30218 0.31552 0.31931 0.31961 Eigenvalues --- 0.31967 0.31994 0.32011 0.32047 0.32075 Eigenvalues --- 0.32113 0.32117 0.32139 0.32161 0.32170 Eigenvalues --- 0.32187 0.32190 0.32201 0.32204 0.32219 Eigenvalues --- 0.32231 0.32319 0.32346 0.32432 0.33066 Eigenvalues --- 0.33853 0.40137 0.42343 0.43043 0.49774 Eigenvalues --- 0.56974 0.92475 0.93910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.01603656D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39984 -0.36103 -0.24403 0.20486 0.00036 Iteration 1 RMS(Cart)= 0.00032025 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89350 0.00000 0.00000 0.00001 0.00001 2.89351 R2 2.06942 0.00000 -0.00001 0.00000 -0.00001 2.06942 R3 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R4 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R5 2.89564 -0.00001 -0.00004 0.00001 -0.00003 2.89561 R6 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 R7 2.07390 0.00000 -0.00001 0.00000 0.00000 2.07389 R8 2.89519 0.00000 -0.00004 0.00001 -0.00003 2.89516 R9 2.73895 0.00002 0.00011 0.00001 0.00011 2.73906 R10 2.07022 0.00000 -0.00002 0.00000 -0.00002 2.07021 R11 2.89525 0.00000 0.00000 0.00000 0.00001 2.89526 R12 2.07202 0.00000 0.00001 -0.00001 0.00000 2.07202 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.89519 0.00000 -0.00004 0.00001 -0.00003 2.89516 R15 2.07202 0.00000 0.00001 -0.00001 0.00000 2.07202 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R17 2.89564 -0.00001 -0.00004 0.00001 -0.00003 2.89561 R18 2.73895 0.00002 0.00011 0.00001 0.00011 2.73906 R19 2.07022 0.00000 -0.00002 0.00000 -0.00002 2.07021 R20 2.89350 0.00000 0.00000 0.00001 0.00001 2.89351 R21 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 R22 2.07390 0.00000 -0.00001 0.00000 0.00000 2.07389 R23 2.06942 0.00000 -0.00001 0.00000 -0.00001 2.06942 R24 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R25 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R26 2.57126 -0.00002 -0.00005 0.00000 -0.00006 2.57120 R27 2.87093 -0.00001 0.00000 -0.00003 -0.00003 2.87090 R28 2.28245 0.00002 0.00002 0.00001 0.00003 2.28248 R29 2.06021 0.00000 0.00000 0.00001 0.00001 2.06022 R30 2.07012 -0.00001 -0.00002 0.00000 -0.00002 2.07010 R31 2.06902 0.00000 0.00001 -0.00001 0.00001 2.06902 R32 2.57126 -0.00002 -0.00005 0.00000 -0.00006 2.57120 R33 2.87093 -0.00001 0.00000 -0.00003 -0.00003 2.87090 R34 2.28245 0.00002 0.00002 0.00001 0.00003 2.28248 R35 2.06021 0.00000 0.00000 0.00001 0.00001 2.06022 R36 2.06902 0.00000 0.00001 -0.00001 0.00001 2.06902 R37 2.07012 -0.00001 -0.00002 0.00000 -0.00002 2.07010 A1 1.93195 0.00000 0.00000 0.00001 0.00001 1.93196 A2 1.94524 0.00000 -0.00001 -0.00001 -0.00002 1.94522 A3 1.94143 0.00000 0.00002 0.00000 0.00002 1.94145 A4 1.87477 0.00000 0.00001 0.00000 0.00000 1.87478 A5 1.87833 0.00000 -0.00001 0.00000 -0.00001 1.87832 A6 1.88937 0.00000 -0.00001 0.00000 -0.00001 1.88936 A7 1.99467 -0.00001 -0.00005 0.00002 -0.00003 1.99464 A8 1.91653 0.00000 0.00001 -0.00003 -0.00003 1.91650 A9 1.91653 0.00000 0.00001 -0.00001 0.00000 1.91654 A10 1.88026 0.00000 0.00004 -0.00002 0.00002 1.88028 A11 1.88737 0.00000 0.00000 0.00004 0.00004 1.88741 A12 1.86360 0.00000 0.00000 0.00000 0.00000 1.86360 A13 1.96044 0.00001 0.00005 0.00004 0.00009 1.96053 A14 1.88859 -0.00001 -0.00008 -0.00001 -0.00009 1.88850 A15 1.91160 0.00000 -0.00002 0.00004 0.00002 1.91161 A16 1.87683 0.00000 0.00004 -0.00005 -0.00002 1.87681 A17 1.90888 0.00000 0.00004 0.00002 0.00006 1.90894 A18 1.91693 0.00000 -0.00002 -0.00004 -0.00006 1.91687 A19 1.98770 0.00000 0.00001 0.00001 0.00002 1.98772 A20 1.88505 0.00000 0.00000 0.00001 0.00000 1.88505 A21 1.88495 0.00000 -0.00001 0.00001 0.00000 1.88496 A22 1.91160 0.00000 0.00001 -0.00001 0.00000 1.91160 A23 1.91780 0.00000 0.00000 -0.00002 -0.00001 1.91779 A24 1.87303 0.00000 -0.00002 0.00000 -0.00002 1.87302 A25 1.98770 0.00000 0.00001 0.00001 0.00002 1.98772 A26 1.91160 0.00000 0.00001 -0.00001 0.00000 1.91160 A27 1.91780 0.00000 0.00000 -0.00002 -0.00001 1.91779 A28 1.88505 0.00000 0.00000 0.00001 0.00000 1.88505 A29 1.88495 0.00000 -0.00001 0.00001 0.00000 1.88496 A30 1.87303 0.00000 -0.00002 0.00000 -0.00002 1.87302 A31 1.96044 0.00001 0.00005 0.00004 0.00009 1.96053 A32 1.87683 0.00000 0.00004 -0.00005 -0.00002 1.87681 A33 1.90888 0.00000 0.00004 0.00002 0.00006 1.90894 A34 1.88859 -0.00001 -0.00008 -0.00001 -0.00009 1.88850 A35 1.91160 0.00000 -0.00002 0.00004 0.00002 1.91161 A36 1.91693 0.00000 -0.00002 -0.00004 -0.00006 1.91687 A37 1.99467 -0.00001 -0.00005 0.00002 -0.00003 1.99464 A38 1.88026 0.00000 0.00004 -0.00002 0.00002 1.88028 A39 1.88737 0.00000 0.00000 0.00004 0.00004 1.88741 A40 1.91653 0.00000 0.00001 -0.00003 -0.00003 1.91650 A41 1.91653 0.00000 0.00001 -0.00001 0.00000 1.91654 A42 1.86360 0.00000 0.00000 0.00000 0.00000 1.86360 A43 1.93195 0.00000 0.00000 0.00001 0.00001 1.93196 A44 1.94143 0.00000 0.00002 0.00000 0.00002 1.94145 A45 1.94524 0.00000 -0.00001 -0.00001 -0.00002 1.94522 A46 1.87833 0.00000 -0.00001 0.00000 -0.00001 1.87832 A47 1.87477 0.00000 0.00001 0.00000 0.00000 1.87478 A48 1.88937 0.00000 -0.00001 0.00000 -0.00001 1.88936 A49 2.18519 -0.00001 -0.00005 -0.00001 -0.00005 2.18513 A50 2.07853 0.00001 0.00003 0.00003 0.00006 2.07860 A51 2.06390 0.00000 0.00000 0.00001 0.00000 2.06390 A52 2.14074 -0.00001 -0.00003 -0.00004 -0.00007 2.14067 A53 1.87481 0.00000 -0.00002 0.00000 -0.00001 1.87480 A54 1.94952 0.00001 0.00012 0.00001 0.00013 1.94964 A55 1.95133 0.00000 -0.00008 0.00003 -0.00005 1.95128 A56 1.90218 -0.00001 -0.00001 -0.00001 -0.00003 1.90215 A57 1.90482 -0.00001 -0.00007 -0.00003 -0.00010 1.90473 A58 1.88051 0.00000 0.00005 0.00000 0.00005 1.88056 A59 2.18519 -0.00001 -0.00005 -0.00001 -0.00005 2.18513 A60 2.07853 0.00001 0.00003 0.00003 0.00006 2.07860 A61 2.06390 0.00000 0.00000 0.00001 0.00000 2.06390 A62 2.14074 -0.00001 -0.00003 -0.00004 -0.00007 2.14067 A63 1.87481 0.00000 -0.00002 0.00000 -0.00001 1.87480 A64 1.95133 0.00000 -0.00008 0.00003 -0.00005 1.95128 A65 1.94952 0.00001 0.00012 0.00001 0.00013 1.94964 A66 1.90482 -0.00001 -0.00007 -0.00003 -0.00010 1.90473 A67 1.90218 -0.00001 -0.00001 -0.00001 -0.00003 1.90215 A68 1.88051 0.00000 0.00005 0.00000 0.00005 1.88056 D1 -3.13847 0.00000 0.00006 0.00010 0.00017 -3.13831 D2 -1.02355 0.00000 0.00008 0.00007 0.00015 -1.02341 D3 1.02055 0.00000 0.00009 0.00004 0.00014 1.02068 D4 -1.05304 0.00000 0.00007 0.00010 0.00017 -1.05287 D5 1.06187 0.00000 0.00009 0.00007 0.00015 1.06203 D6 3.10598 0.00000 0.00010 0.00004 0.00014 3.10611 D7 1.05731 0.00000 0.00006 0.00009 0.00015 1.05747 D8 -3.11095 0.00000 0.00008 0.00006 0.00014 -3.11082 D9 -1.06685 0.00000 0.00009 0.00003 0.00012 -1.06673 D10 3.10372 0.00000 0.00009 0.00007 0.00016 3.10389 D11 -1.11036 0.00000 0.00012 0.00002 0.00013 -1.11022 D12 0.97897 0.00000 0.00003 -0.00002 0.00002 0.97898 D13 0.96888 0.00000 0.00009 0.00011 0.00020 0.96909 D14 3.03798 0.00000 0.00011 0.00006 0.00018 3.03816 D15 -1.15588 0.00000 0.00003 0.00003 0.00006 -1.15582 D16 -1.03935 0.00000 0.00007 0.00010 0.00018 -1.03918 D17 1.02975 0.00000 0.00009 0.00005 0.00015 1.02990 D18 3.11908 0.00000 0.00001 0.00002 0.00003 3.11910 D19 -3.11399 0.00000 0.00004 -0.00012 -0.00009 -3.11408 D20 -0.98658 0.00000 0.00006 -0.00013 -0.00007 -0.98665 D21 1.03392 0.00000 0.00003 -0.00012 -0.00009 1.03383 D22 1.09318 0.00000 0.00008 -0.00010 -0.00001 1.09316 D23 -3.06260 0.00000 0.00010 -0.00010 0.00000 -3.06259 D24 -1.04210 0.00000 0.00007 -0.00009 -0.00001 -1.04211 D25 -0.98768 0.00000 0.00007 -0.00003 0.00004 -0.98765 D26 1.13973 0.00000 0.00009 -0.00003 0.00005 1.13978 D27 -3.12296 0.00000 0.00006 -0.00002 0.00003 -3.12292 D28 2.02869 0.00000 0.00029 -0.00022 0.00007 2.02876 D29 -2.13298 0.00000 0.00032 -0.00021 0.00011 -2.13286 D30 -0.05728 0.00000 0.00038 -0.00023 0.00014 -0.05714 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02892 0.00000 0.00002 0.00001 0.00002 -1.02890 D33 1.02449 0.00000 0.00000 -0.00001 -0.00001 1.02448 D34 1.02892 0.00000 -0.00002 -0.00001 -0.00002 1.02890 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08819 0.00000 -0.00002 -0.00001 -0.00003 -1.08822 D37 -1.02449 0.00000 0.00000 0.00001 0.00001 -1.02448 D38 1.08819 0.00000 0.00002 0.00001 0.00003 1.08822 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11399 0.00000 -0.00004 0.00012 0.00009 3.11408 D41 -1.09318 0.00000 -0.00008 0.00010 0.00001 -1.09316 D42 0.98768 0.00000 -0.00007 0.00003 -0.00004 0.98765 D43 0.98658 0.00000 -0.00006 0.00013 0.00007 0.98665 D44 3.06260 0.00000 -0.00010 0.00010 0.00000 3.06259 D45 -1.13973 0.00000 -0.00009 0.00003 -0.00005 -1.13978 D46 -1.03392 0.00000 -0.00003 0.00012 0.00009 -1.03383 D47 1.04210 0.00000 -0.00007 0.00009 0.00001 1.04211 D48 3.12296 0.00000 -0.00006 0.00002 -0.00003 3.12292 D49 -3.10372 0.00000 -0.00009 -0.00007 -0.00016 -3.10389 D50 -0.96888 0.00000 -0.00009 -0.00011 -0.00020 -0.96909 D51 1.03935 0.00000 -0.00007 -0.00010 -0.00018 1.03918 D52 1.11036 0.00000 -0.00012 -0.00002 -0.00013 1.11022 D53 -3.03798 0.00000 -0.00011 -0.00006 -0.00018 -3.03816 D54 -1.02975 0.00000 -0.00009 -0.00005 -0.00015 -1.02990 D55 -0.97897 0.00000 -0.00003 0.00002 -0.00002 -0.97898 D56 1.15588 0.00000 -0.00003 -0.00003 -0.00006 1.15582 D57 -3.11908 0.00000 -0.00001 -0.00002 -0.00003 -3.11910 D58 2.13298 0.00000 -0.00032 0.00021 -0.00011 2.13286 D59 -2.02869 0.00000 -0.00029 0.00022 -0.00007 -2.02876 D60 0.05728 0.00000 -0.00038 0.00023 -0.00014 0.05714 D61 3.13847 0.00000 -0.00006 -0.00010 -0.00017 3.13831 D62 -1.05731 0.00000 -0.00006 -0.00009 -0.00015 -1.05747 D63 1.05304 0.00000 -0.00007 -0.00010 -0.00017 1.05287 D64 1.02355 0.00000 -0.00008 -0.00007 -0.00015 1.02341 D65 3.11095 0.00000 -0.00008 -0.00006 -0.00014 3.11082 D66 -1.06187 0.00000 -0.00009 -0.00007 -0.00015 -1.06203 D67 -1.02055 0.00000 -0.00009 -0.00004 -0.00014 -1.02068 D68 1.06685 0.00000 -0.00009 -0.00003 -0.00012 1.06673 D69 -3.10598 0.00000 -0.00010 -0.00004 -0.00014 -3.10611 D70 0.00266 0.00000 -0.00003 -0.00027 -0.00031 0.00236 D71 -3.13484 0.00000 -0.00011 -0.00023 -0.00034 -3.13517 D72 3.13047 0.00000 0.00046 0.00014 0.00060 3.13107 D73 -1.06772 0.00000 0.00051 0.00013 0.00064 -1.06708 D74 1.04116 0.00001 0.00061 0.00015 0.00076 1.04192 D75 -0.01541 0.00000 0.00054 0.00009 0.00064 -0.01477 D76 2.06960 0.00000 0.00059 0.00008 0.00067 2.07027 D77 -2.10472 0.00001 0.00069 0.00011 0.00079 -2.10392 D78 -0.00266 0.00000 0.00003 0.00027 0.00031 -0.00236 D79 3.13484 0.00000 0.00011 0.00023 0.00034 3.13517 D80 -3.13047 0.00000 -0.00046 -0.00014 -0.00060 -3.13107 D81 -1.04116 -0.00001 -0.00061 -0.00015 -0.00076 -1.04192 D82 1.06772 0.00000 -0.00051 -0.00013 -0.00064 1.06708 D83 0.01541 0.00000 -0.00054 -0.00009 -0.00064 0.01477 D84 2.10472 -0.00001 -0.00069 -0.00011 -0.00079 2.10392 D85 -2.06960 0.00000 -0.00059 -0.00008 -0.00067 -2.07027 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.765421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,36) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,38) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,35) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,26) 1.4494 -DE/DX = 0.0 ! ! R10 R(3,33) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5321 -DE/DX = 0.0 ! ! R12 R(4,24) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,25) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R15 R(5,22) 1.0965 -DE/DX = 0.0 ! ! R16 R(5,23) 1.0989 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5323 -DE/DX = 0.0 ! ! R18 R(6,14) 1.4494 -DE/DX = 0.0 ! ! R19 R(6,21) 1.0955 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5312 -DE/DX = 0.0 ! ! R21 R(7,12) 1.0979 -DE/DX = 0.0 ! ! R22 R(7,13) 1.0975 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0949 -DE/DX = 0.0 ! ! R25 R(8,11) 1.0974 -DE/DX = 0.0 ! ! R26 R(14,15) 1.3607 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5192 -DE/DX = 0.0 ! ! R28 R(15,20) 1.2078 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0902 -DE/DX = 0.0 ! ! R30 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R31 R(16,19) 1.0949 -DE/DX = 0.0 ! ! R32 R(26,27) 1.3607 -DE/DX = 0.0 ! ! R33 R(27,28) 1.5192 -DE/DX = 0.0 ! ! R34 R(27,32) 1.2078 -DE/DX = 0.0 ! ! R35 R(28,29) 1.0902 -DE/DX = 0.0 ! ! R36 R(28,30) 1.0949 -DE/DX = 0.0 ! ! R37 R(28,31) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,36) 110.6924 -DE/DX = 0.0 ! ! A2 A(2,1,37) 111.454 -DE/DX = 0.0 ! ! A3 A(2,1,38) 111.2358 -DE/DX = 0.0 ! ! A4 A(36,1,37) 107.4166 -DE/DX = 0.0 ! ! A5 A(36,1,38) 107.6201 -DE/DX = 0.0 ! ! A6 A(37,1,38) 108.2531 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2863 -DE/DX = 0.0 ! ! A8 A(1,2,34) 109.8092 -DE/DX = 0.0 ! ! A9 A(1,2,35) 109.8091 -DE/DX = 0.0 ! ! A10 A(3,2,34) 107.731 -DE/DX = 0.0 ! ! A11 A(3,2,35) 108.1385 -DE/DX = 0.0 ! ! A12 A(34,2,35) 106.7763 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3251 -DE/DX = 0.0 ! ! A14 A(2,3,26) 108.2085 -DE/DX = 0.0 ! ! A15 A(2,3,33) 109.5265 -DE/DX = 0.0 ! ! A16 A(4,3,26) 107.5343 -DE/DX = 0.0 ! ! A17 A(4,3,33) 109.3705 -DE/DX = 0.0 ! ! A18 A(26,3,33) 109.8323 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8867 -DE/DX = 0.0 ! ! A20 A(3,4,24) 108.0054 -DE/DX = 0.0 ! ! A21 A(3,4,25) 107.9999 -DE/DX = 0.0 ! ! A22 A(5,4,24) 109.5264 -DE/DX = 0.0 ! ! A23 A(5,4,25) 109.8819 -DE/DX = 0.0 ! ! A24 A(24,4,25) 107.317 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.8867 -DE/DX = 0.0 ! ! A26 A(4,5,22) 109.5264 -DE/DX = 0.0 ! ! A27 A(4,5,23) 109.8819 -DE/DX = 0.0 ! ! A28 A(6,5,22) 108.0054 -DE/DX = 0.0 ! ! A29 A(6,5,23) 107.9999 -DE/DX = 0.0 ! ! A30 A(22,5,23) 107.317 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.3251 -DE/DX = 0.0 ! ! A32 A(5,6,14) 107.5343 -DE/DX = 0.0 ! ! A33 A(5,6,21) 109.3705 -DE/DX = 0.0 ! ! A34 A(7,6,14) 108.2085 -DE/DX = 0.0 ! ! A35 A(7,6,21) 109.5265 -DE/DX = 0.0 ! ! A36 A(14,6,21) 109.8323 -DE/DX = 0.0 ! ! A37 A(6,7,8) 114.2863 -DE/DX = 0.0 ! ! A38 A(6,7,12) 107.731 -DE/DX = 0.0 ! ! A39 A(6,7,13) 108.1385 -DE/DX = 0.0 ! ! A40 A(8,7,12) 109.8092 -DE/DX = 0.0 ! ! A41 A(8,7,13) 109.8091 -DE/DX = 0.0 ! ! A42 A(12,7,13) 106.7763 -DE/DX = 0.0 ! ! A43 A(7,8,9) 110.6924 -DE/DX = 0.0 ! ! A44 A(7,8,10) 111.2358 -DE/DX = 0.0 ! ! A45 A(7,8,11) 111.454 -DE/DX = 0.0 ! ! A46 A(9,8,10) 107.6201 -DE/DX = 0.0 ! ! A47 A(9,8,11) 107.4166 -DE/DX = 0.0 ! ! A48 A(10,8,11) 108.2531 -DE/DX = 0.0 ! ! A49 A(6,14,15) 125.2019 -DE/DX = 0.0 ! ! A50 A(14,15,16) 119.0912 -DE/DX = 0.0 ! ! A51 A(14,15,20) 118.2528 -DE/DX = 0.0 ! ! A52 A(16,15,20) 122.6555 -DE/DX = 0.0 ! ! A53 A(15,16,17) 107.419 -DE/DX = 0.0 ! ! A54 A(15,16,18) 111.699 -DE/DX = 0.0 ! ! A55 A(15,16,19) 111.8032 -DE/DX = 0.0 ! ! A56 A(17,16,18) 108.9869 -DE/DX = 0.0 ! ! A57 A(17,16,19) 109.1383 -DE/DX = 0.0 ! ! A58 A(18,16,19) 107.7451 -DE/DX = 0.0 ! ! A59 A(3,26,27) 125.2019 -DE/DX = 0.0 ! ! A60 A(26,27,28) 119.0912 -DE/DX = 0.0 ! ! A61 A(26,27,32) 118.2528 -DE/DX = 0.0 ! ! A62 A(28,27,32) 122.6555 -DE/DX = 0.0 ! ! A63 A(27,28,29) 107.419 -DE/DX = 0.0 ! ! A64 A(27,28,30) 111.8032 -DE/DX = 0.0 ! ! A65 A(27,28,31) 111.699 -DE/DX = 0.0 ! ! A66 A(29,28,30) 109.1383 -DE/DX = 0.0 ! ! A67 A(29,28,31) 108.9869 -DE/DX = 0.0 ! ! A68 A(30,28,31) 107.7451 -DE/DX = 0.0 ! ! D1 D(36,1,2,3) -179.8212 -DE/DX = 0.0 ! ! D2 D(36,1,2,34) -58.6454 -DE/DX = 0.0 ! ! D3 D(36,1,2,35) 58.473 -DE/DX = 0.0 ! ! D4 D(37,1,2,3) -60.3349 -DE/DX = 0.0 ! ! D5 D(37,1,2,34) 60.8409 -DE/DX = 0.0 ! ! D6 D(37,1,2,35) 177.9593 -DE/DX = 0.0 ! ! D7 D(38,1,2,3) 60.5796 -DE/DX = 0.0 ! ! D8 D(38,1,2,34) -178.2445 -DE/DX = 0.0 ! ! D9 D(38,1,2,35) -61.1261 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.8303 -DE/DX = 0.0 ! ! D11 D(1,2,3,26) -63.6189 -DE/DX = 0.0 ! ! D12 D(1,2,3,33) 56.0906 -DE/DX = 0.0 ! ! D13 D(34,2,3,4) 55.5129 -DE/DX = 0.0 ! ! D14 D(34,2,3,26) 174.0637 -DE/DX = 0.0 ! ! D15 D(34,2,3,33) -66.2268 -DE/DX = 0.0 ! ! D16 D(35,2,3,4) -59.5504 -DE/DX = 0.0 ! ! D17 D(35,2,3,26) 59.0003 -DE/DX = 0.0 ! ! D18 D(35,2,3,33) 178.7099 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.4186 -DE/DX = 0.0 ! ! D20 D(2,3,4,24) -56.5269 -DE/DX = 0.0 ! ! D21 D(2,3,4,25) 59.2392 -DE/DX = 0.0 ! ! D22 D(26,3,4,5) 62.6344 -DE/DX = 0.0 ! ! D23 D(26,3,4,24) -175.4739 -DE/DX = 0.0 ! ! D24 D(26,3,4,25) -59.7078 -DE/DX = 0.0 ! ! D25 D(33,3,4,5) -56.5901 -DE/DX = 0.0 ! ! D26 D(33,3,4,24) 65.3017 -DE/DX = 0.0 ! ! D27 D(33,3,4,25) -178.9322 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 116.2353 -DE/DX = 0.0 ! ! D29 D(4,3,26,27) -122.2106 -DE/DX = 0.0 ! ! D30 D(33,3,26,27) -3.2819 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(3,4,5,22) -58.9526 -DE/DX = 0.0 ! ! D33 D(3,4,5,23) 58.6987 -DE/DX = 0.0 ! ! D34 D(24,4,5,6) 58.9526 -DE/DX = 0.0 ! ! D35 D(24,4,5,22) 180.0 -DE/DX = 0.0 ! ! D36 D(24,4,5,23) -62.3486 -DE/DX = 0.0 ! ! D37 D(25,4,5,6) -58.6987 -DE/DX = 0.0 ! ! D38 D(25,4,5,22) 62.3486 -DE/DX = 0.0 ! ! D39 D(25,4,5,23) 180.0 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 178.4186 -DE/DX = 0.0 ! ! D41 D(4,5,6,14) -62.6344 -DE/DX = 0.0 ! ! D42 D(4,5,6,21) 56.5901 -DE/DX = 0.0 ! ! D43 D(22,5,6,7) 56.5269 -DE/DX = 0.0 ! ! D44 D(22,5,6,14) 175.4739 -DE/DX = 0.0 ! ! D45 D(22,5,6,21) -65.3017 -DE/DX = 0.0 ! ! D46 D(23,5,6,7) -59.2392 -DE/DX = 0.0 ! ! D47 D(23,5,6,14) 59.7078 -DE/DX = 0.0 ! ! D48 D(23,5,6,21) 178.9322 -DE/DX = 0.0 ! ! D49 D(5,6,7,8) -177.8303 -DE/DX = 0.0 ! ! D50 D(5,6,7,12) -55.5129 -DE/DX = 0.0 ! ! D51 D(5,6,7,13) 59.5504 -DE/DX = 0.0 ! ! D52 D(14,6,7,8) 63.6189 -DE/DX = 0.0 ! ! D53 D(14,6,7,12) -174.0637 -DE/DX = 0.0 ! ! D54 D(14,6,7,13) -59.0003 -DE/DX = 0.0 ! ! D55 D(21,6,7,8) -56.0906 -DE/DX = 0.0 ! ! D56 D(21,6,7,12) 66.2268 -DE/DX = 0.0 ! ! D57 D(21,6,7,13) -178.7099 -DE/DX = 0.0 ! ! D58 D(5,6,14,15) 122.2106 -DE/DX = 0.0 ! ! D59 D(7,6,14,15) -116.2353 -DE/DX = 0.0 ! ! D60 D(21,6,14,15) 3.2819 -DE/DX = 0.0 ! ! D61 D(6,7,8,9) 179.8212 -DE/DX = 0.0 ! ! D62 D(6,7,8,10) -60.5796 -DE/DX = 0.0 ! ! D63 D(6,7,8,11) 60.3349 -DE/DX = 0.0 ! ! D64 D(12,7,8,9) 58.6454 -DE/DX = 0.0 ! ! D65 D(12,7,8,10) 178.2445 -DE/DX = 0.0 ! ! D66 D(12,7,8,11) -60.8409 -DE/DX = 0.0 ! ! D67 D(13,7,8,9) -58.473 -DE/DX = 0.0 ! ! D68 D(13,7,8,10) 61.1261 -DE/DX = 0.0 ! ! D69 D(13,7,8,11) -177.9593 -DE/DX = 0.0 ! ! D70 D(6,14,15,16) 0.1526 -DE/DX = 0.0 ! ! D71 D(6,14,15,20) -179.613 -DE/DX = 0.0 ! ! D72 D(14,15,16,17) 179.3625 -DE/DX = 0.0 ! ! D73 D(14,15,16,18) -61.1757 -DE/DX = 0.0 ! ! D74 D(14,15,16,19) 59.6538 -DE/DX = 0.0 ! ! D75 D(20,15,16,17) -0.8827 -DE/DX = 0.0 ! ! D76 D(20,15,16,18) 118.5791 -DE/DX = 0.0 ! ! D77 D(20,15,16,19) -120.5914 -DE/DX = 0.0 ! ! D78 D(3,26,27,28) -0.1526 -DE/DX = 0.0 ! ! D79 D(3,26,27,32) 179.613 -DE/DX = 0.0 ! ! D80 D(26,27,28,29) -179.3625 -DE/DX = 0.0 ! ! D81 D(26,27,28,30) -59.6538 -DE/DX = 0.0 ! ! D82 D(26,27,28,31) 61.1757 -DE/DX = 0.0 ! ! D83 D(32,27,28,29) 0.8827 -DE/DX = 0.0 ! ! D84 D(32,27,28,30) 120.5914 -DE/DX = 0.0 ! ! D85 D(32,27,28,31) -118.5791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022053 -0.014189 -0.035698 2 6 0 0.025345 0.015742 1.495179 3 6 0 1.423224 0.050017 2.121859 4 6 0 1.373659 0.132749 3.650888 5 6 0 2.753187 0.207662 4.313178 6 6 0 2.703622 0.290394 5.842207 7 6 0 4.101502 0.324669 6.468887 8 6 0 4.104793 0.354599 7.999764 9 1 0 5.129989 0.375070 8.384187 10 1 0 3.590403 1.243103 8.380142 11 1 0 3.614228 -0.532683 8.419607 12 1 0 4.649283 -0.557685 6.112820 13 1 0 4.629433 1.204077 6.078571 14 8 0 2.020623 1.520248 6.191056 15 6 0 0.896504 1.604191 6.953078 16 6 0 0.280098 0.329226 7.503138 17 1 0 -0.594382 0.615408 8.087906 18 1 0 -0.033478 -0.347827 6.701074 19 1 0 0.978990 -0.215943 8.145864 20 8 0 0.426639 2.697385 7.160400 21 1 0 2.147331 -0.567889 6.234692 22 1 0 3.339211 -0.678038 4.040499 23 1 0 3.298183 1.087150 3.943012 24 1 0 0.787635 1.018448 3.923567 25 1 0 0.828663 -0.746740 4.021054 26 8 0 2.106223 -1.179837 1.773010 27 6 0 3.230342 -1.263780 1.010988 28 6 0 3.846748 0.011184 0.460928 29 1 0 4.721228 -0.274997 -0.123840 30 1 0 3.147856 0.556353 -0.181798 31 1 0 4.160325 0.688238 1.262992 32 8 0 3.700207 -2.356975 0.803666 33 1 0 1.979515 0.908300 1.729374 34 1 0 -0.522437 0.898095 1.851246 35 1 0 -0.502587 -0.863666 1.885495 36 1 0 -1.003142 -0.034660 -0.420121 37 1 0 0.512618 0.873094 -0.455541 38 1 0 0.536443 -0.902692 -0.416076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531173 0.000000 3 C 2.573413 1.532309 0.000000 4 C 3.929293 2.545334 1.532067 0.000000 5 C 5.140140 3.926714 2.568177 1.532103 0.000000 6 C 6.467871 5.113243 3.941851 2.568177 1.532067 7 C 7.685464 6.438033 5.113243 3.926714 2.545334 8 C 9.020722 7.685464 6.467871 5.140140 3.929293 9 H 9.855810 8.581663 7.284402 6.047549 4.717025 10 H 9.227148 7.849762 6.729504 5.339727 4.279399 11 H 9.201345 7.818475 6.693404 5.310709 4.260546 12 H 7.714332 6.559896 5.167642 4.155421 2.723903 13 H 7.752188 6.604336 5.221801 4.200174 2.762201 14 O 6.717235 5.319393 4.367703 2.965834 2.405402 15 C 7.226812 5.750718 5.102310 3.646544 3.516623 16 C 7.551064 6.021523 5.508435 4.009278 4.038166 17 H 8.171250 6.648888 6.323299 4.877835 5.061723 18 H 6.745257 5.218906 4.821770 3.393320 3.711619 19 H 8.239805 6.722702 6.046215 4.525722 4.244608 20 O 7.700659 6.280683 5.778290 4.448695 4.440520 21 H 6.643883 5.225556 4.221556 2.786666 2.158878 22 H 5.297133 4.235764 2.807534 2.161612 1.096468 23 H 5.270305 4.225077 2.812066 2.167951 1.098883 24 H 4.162720 2.735612 2.141958 1.096468 2.161612 25 H 4.200534 2.758033 2.143657 1.098883 2.167951 26 O 2.995651 2.415917 1.449387 2.405402 2.965834 27 C 3.598632 3.484771 2.495150 3.516623 3.646544 28 C 3.856886 3.958891 2.938310 4.038166 4.009278 29 H 4.707232 4.975648 4.003202 5.061723 4.877835 30 H 3.180803 3.585330 2.921912 4.244608 4.525722 31 H 4.393779 4.195738 2.938826 3.711619 3.393320 32 O 4.440945 4.428610 3.565935 4.440520 4.448695 33 H 2.792512 2.161085 1.095515 2.158878 2.786666 34 H 2.165477 1.097905 2.139641 2.723903 4.155421 35 H 2.165143 1.097459 2.144629 2.762201 4.200174 36 H 1.095092 2.174557 3.515123 4.717025 6.047549 37 H 1.097356 2.185817 2.854759 4.260546 5.310709 38 H 1.094862 2.181201 2.852218 4.279399 5.339727 6 7 8 9 10 6 C 0.000000 7 C 1.532309 0.000000 8 C 2.573413 1.531173 0.000000 9 H 3.515123 2.174557 1.095092 0.000000 10 H 2.852218 2.181201 1.094862 1.767433 0.000000 11 H 2.854759 2.185817 1.097356 1.767145 1.776384 12 H 2.139641 1.097905 2.165477 2.502042 3.082987 13 H 2.144629 1.097459 2.165143 2.500734 2.525536 14 O 1.449387 2.415917 2.995651 3.973589 2.707972 15 C 2.495150 3.484771 3.598632 4.634782 3.069852 16 C 2.938310 3.958891 3.856886 4.929481 3.544351 17 H 4.003202 4.975648 4.707232 5.737069 4.241678 18 H 2.938826 4.195738 4.393779 5.478763 4.299168 19 H 2.921912 3.585330 3.180803 4.199629 3.000530 20 O 3.565935 4.428610 4.440945 5.386306 3.689459 21 H 1.095515 2.161085 2.792512 3.795490 3.156755 22 H 2.141958 2.735612 4.162720 4.814929 4.752512 23 H 2.143657 2.758033 4.200534 4.856604 4.449476 24 H 2.807534 4.235764 5.297133 6.258362 5.269444 25 H 2.812066 4.225077 5.270305 6.228707 5.530672 26 O 4.367703 5.319393 6.717235 7.434283 7.192192 27 C 5.102310 5.750718 7.226812 7.788360 7.792210 28 C 5.508435 6.021523 7.551064 8.034746 8.018558 29 H 6.323299 6.648888 8.171250 8.542610 8.712123 30 H 6.046215 6.722702 8.239805 8.794192 8.600830 31 H 4.821770 5.218906 6.745257 7.193729 7.161459 32 O 5.778290 6.280683 7.700659 8.183681 8.389016 33 H 4.221556 5.225556 6.643883 7.382164 6.851260 34 H 5.167642 6.559896 7.714332 8.654640 7.724051 35 H 5.221801 6.604336 7.752188 8.688693 7.960621 36 H 7.284402 8.581663 9.855810 10.737738 10.008894 37 H 6.693404 7.818475 9.201345 9.985435 9.363704 38 H 6.729504 7.849762 9.227148 10.008894 9.555341 11 12 13 14 15 11 H 0.000000 12 H 2.528483 0.000000 13 H 3.086652 1.762206 0.000000 14 O 3.423527 3.351682 2.630306 0.000000 15 C 3.755391 4.411699 3.854818 1.360650 0.000000 16 C 3.563597 4.670050 4.659557 2.483851 1.519228 17 H 4.374990 5.724782 5.627806 3.354851 2.118552 18 H 4.036495 4.724229 4.953651 2.822969 2.176866 19 H 2.668284 4.209644 4.428983 2.814361 2.177711 20 O 4.709529 5.433564 4.589532 2.205916 1.207820 21 H 2.631896 2.504939 3.053697 2.092433 2.607408 22 H 4.390142 2.454646 3.059537 3.346047 4.433791 23 H 4.771126 3.039576 2.519228 2.621724 3.885343 24 H 5.532632 4.710557 4.408845 2.629367 3.087537 25 H 5.210802 4.359858 4.741826 3.356920 3.758755 26 O 6.846177 5.068351 5.530596 5.178506 6.003944 27 C 7.454496 5.342346 5.807596 6.003944 6.998607 28 C 7.980628 5.736859 5.795990 6.200514 7.306820 29 H 8.618720 6.243478 6.376989 7.098879 8.260910 30 H 8.682607 6.566398 6.465821 6.543166 7.554668 31 H 7.280522 5.031126 4.865794 5.436578 6.623335 32 O 7.831857 5.685535 6.431887 6.846738 7.833700 33 H 7.036187 5.337731 5.101477 4.503641 5.379987 34 H 7.893193 6.857623 6.671257 5.068351 5.342346 35 H 7.729964 6.671257 6.942268 5.530596 5.807596 36 H 9.985435 8.654640 8.688693 7.434283 7.788360 37 H 9.506021 7.893193 7.729964 6.846177 7.454496 38 H 9.363704 7.724051 7.960621 7.192192 7.792210 16 17 18 19 20 16 C 0.000000 17 H 1.090215 0.000000 18 H 1.095463 1.779252 0.000000 19 H 1.094877 1.780450 1.769154 0.000000 20 O 2.397315 2.497475 3.113841 3.124693 0.000000 21 H 2.429059 3.514482 2.240953 2.267480 3.805224 22 H 4.728913 5.790307 4.308449 4.757961 5.441538 23 H 4.728401 5.705677 4.556976 4.973999 4.603282 24 H 3.680482 4.406147 3.202418 4.403195 3.664183 25 H 3.685585 4.518826 2.843400 4.161538 4.677511 26 O 6.200514 7.098879 5.436578 6.543166 6.846738 27 C 7.306820 8.260910 6.623335 7.554668 7.833700 28 C 7.900307 8.846440 7.356933 8.205721 7.987224 29 H 8.846440 9.822489 8.318172 9.077215 8.963186 30 H 8.205721 9.077215 7.636252 8.640044 8.117691 31 H 7.356933 8.318172 6.945080 7.636252 7.263367 32 O 7.987224 8.963186 7.263367 8.117691 8.756190 33 H 6.046461 6.865978 5.508883 6.590623 5.925225 34 H 5.736859 6.243478 5.031126 6.566398 5.685535 35 H 5.795990 6.376989 4.865794 6.465821 6.431887 36 H 8.034746 8.542610 7.193729 8.794192 8.183681 37 H 7.980628 8.618720 7.280522 8.682607 7.831857 38 H 8.018558 8.712123 7.161459 8.600830 8.389016 21 22 23 24 25 21 H 0.000000 22 H 2.499438 0.000000 23 H 3.052116 1.768354 0.000000 24 H 3.115532 3.066313 2.511563 0.000000 25 H 2.582841 2.511563 3.076974 1.768354 0.000000 26 O 4.503641 2.629367 3.356920 3.346047 2.621724 27 C 5.379987 3.087537 3.758755 4.433791 3.885343 28 C 6.046461 3.680482 3.685585 4.728913 4.728401 29 H 6.865978 4.406147 4.518826 5.790307 5.705677 30 H 6.590623 4.403195 4.161538 4.757961 4.973999 31 H 5.508883 3.202418 2.843400 4.308449 4.556976 32 O 5.925225 3.664183 4.677511 5.441538 4.603282 33 H 4.743963 3.115532 2.582841 2.499438 3.052116 34 H 5.337731 4.710557 4.359858 2.454646 3.039576 35 H 5.101477 4.408845 4.741826 3.059537 2.519228 36 H 7.382164 6.258362 6.228707 4.814929 4.856604 37 H 7.036187 5.532632 5.210802 4.390142 4.771126 38 H 6.851260 5.269444 5.530672 4.752512 4.449476 26 27 28 29 30 26 O 0.000000 27 C 1.360650 0.000000 28 C 2.483851 1.519228 0.000000 29 H 3.354851 2.118552 1.090215 0.000000 30 H 2.814361 2.177711 1.094877 1.780450 0.000000 31 H 2.822969 2.176866 1.095463 1.779252 1.769154 32 O 2.205916 1.207820 2.397315 2.497475 3.124693 33 H 2.092433 2.607408 2.429059 3.514482 2.267480 34 H 3.351682 4.411699 4.670050 5.724782 4.209644 35 H 2.630306 3.854818 4.659557 5.627806 4.428983 36 H 3.973589 4.634782 4.929481 5.737069 4.199629 37 H 3.423527 3.755391 3.563597 4.374990 2.668284 38 H 2.707972 3.069852 3.544351 4.241678 3.000530 31 32 33 34 35 31 H 0.000000 32 O 3.113841 0.000000 33 H 2.240953 3.805224 0.000000 34 H 4.724229 5.433564 2.504939 0.000000 35 H 4.953651 4.589532 3.053697 1.762206 0.000000 36 H 5.478763 5.386306 3.795490 2.502042 2.500734 37 H 4.036495 4.709529 2.631896 2.528483 3.086652 38 H 4.299168 3.689459 3.156755 3.082987 2.525536 36 37 38 36 H 0.000000 37 H 1.767145 0.000000 38 H 1.767433 1.776384 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041370 -0.184394 -4.017731 2 6 0 -2.038079 -0.154463 -2.486854 3 6 0 -0.640199 -0.120189 -1.860174 4 6 0 -0.689764 -0.037456 -0.331145 5 6 0 0.689764 0.037456 0.331145 6 6 0 0.640199 0.120189 1.860174 7 6 0 2.038079 0.154463 2.486854 8 6 0 2.041370 0.184394 4.017731 9 1 0 3.066566 0.204865 4.402154 10 1 0 1.526980 1.072898 4.398109 11 1 0 1.550805 -0.702888 4.437574 12 1 0 2.585860 -0.727890 2.130787 13 1 0 2.566010 1.033871 2.096538 14 8 0 -0.042800 1.350042 2.209023 15 6 0 -1.166919 1.433985 2.971045 16 6 0 -1.783325 0.159021 3.521105 17 1 0 -2.657805 0.445203 4.105873 18 1 0 -2.096901 -0.518032 2.719041 19 1 0 -1.084433 -0.386148 4.163831 20 8 0 -1.636784 2.527180 3.178367 21 1 0 0.083908 -0.738094 2.252659 22 1 0 1.275788 -0.848243 0.058466 23 1 0 1.234760 0.916945 -0.039021 24 1 0 -1.275788 0.848243 -0.058466 25 1 0 -1.234760 -0.916945 0.039021 26 8 0 0.042800 -1.350042 -2.209023 27 6 0 1.166919 -1.433985 -2.971045 28 6 0 1.783325 -0.159021 -3.521105 29 1 0 2.657805 -0.445203 -4.105873 30 1 0 1.084433 0.386148 -4.163831 31 1 0 2.096901 0.518032 -2.719041 32 8 0 1.636784 -2.527180 -3.178367 33 1 0 -0.083908 0.738094 -2.252659 34 1 0 -2.585860 0.727890 -2.130787 35 1 0 -2.566010 -1.033871 -2.096538 36 1 0 -3.066566 -0.204865 -4.402154 37 1 0 -1.550805 0.702888 -4.437574 38 1 0 -1.526980 -1.072898 -4.398109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7477221 0.2391786 0.1982127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18642 -19.18642 -19.12751 -19.12751 -10.31781 Alpha occ. eigenvalues -- -10.31781 -10.25920 -10.25919 -10.20448 -10.20448 Alpha occ. eigenvalues -- -10.19984 -10.19962 -10.19752 -10.19752 -10.18669 Alpha occ. eigenvalues -- -10.18669 -1.09230 -1.09202 -1.01253 -1.01203 Alpha occ. eigenvalues -- -0.82834 -0.80550 -0.76937 -0.75294 -0.75236 Alpha occ. eigenvalues -- -0.72445 -0.67520 -0.62166 -0.61783 -0.61323 Alpha occ. eigenvalues -- -0.57466 -0.56467 -0.50756 -0.50525 -0.49656 Alpha occ. eigenvalues -- -0.47849 -0.46206 -0.45599 -0.45368 -0.44903 Alpha occ. eigenvalues -- -0.44855 -0.44438 -0.43189 -0.42919 -0.41314 Alpha occ. eigenvalues -- -0.41013 -0.40424 -0.39616 -0.39209 -0.37236 Alpha occ. eigenvalues -- -0.37233 -0.36907 -0.36093 -0.35902 -0.35705 Alpha occ. eigenvalues -- -0.35315 -0.33957 -0.33473 -0.33433 -0.29053 Alpha occ. eigenvalues -- -0.28702 -0.26573 -0.26557 Alpha virt. eigenvalues -- 0.01128 0.01191 0.06470 0.06724 0.08843 Alpha virt. eigenvalues -- 0.09268 0.10339 0.10766 0.10979 0.11913 Alpha virt. eigenvalues -- 0.12823 0.13088 0.14137 0.14319 0.15317 Alpha virt. eigenvalues -- 0.15610 0.16702 0.17048 0.17462 0.18013 Alpha virt. eigenvalues -- 0.18207 0.18741 0.18909 0.19727 0.20173 Alpha virt. eigenvalues -- 0.20541 0.20750 0.22108 0.22433 0.22661 Alpha virt. eigenvalues -- 0.23660 0.23808 0.25317 0.28968 0.29067 Alpha virt. eigenvalues -- 0.33266 0.33994 0.34236 0.35042 0.44842 Alpha virt. eigenvalues -- 0.46140 0.46240 0.50553 0.51176 0.52882 Alpha virt. eigenvalues -- 0.53843 0.54243 0.55805 0.56926 0.57313 Alpha virt. eigenvalues -- 0.58461 0.58993 0.59003 0.59516 0.60799 Alpha virt. eigenvalues -- 0.61530 0.63068 0.64640 0.64849 0.66472 Alpha virt. eigenvalues -- 0.66779 0.66895 0.67589 0.68684 0.70160 Alpha virt. eigenvalues -- 0.71935 0.72199 0.74195 0.75543 0.77209 Alpha virt. eigenvalues -- 0.78218 0.80386 0.80963 0.82597 0.83268 Alpha virt. eigenvalues -- 0.83838 0.85401 0.85882 0.86369 0.86375 Alpha virt. eigenvalues -- 0.87571 0.87696 0.87700 0.88103 0.90165 Alpha virt. eigenvalues -- 0.92642 0.93030 0.93726 0.94201 0.94384 Alpha virt. eigenvalues -- 0.94849 0.94851 0.96088 0.97272 0.98067 Alpha virt. eigenvalues -- 0.99052 0.99213 1.00904 1.02098 1.02201 Alpha virt. eigenvalues -- 1.04279 1.05017 1.07572 1.07840 1.09456 Alpha virt. eigenvalues -- 1.09851 1.12009 1.12067 1.13652 1.18360 Alpha virt. eigenvalues -- 1.21698 1.26066 1.28605 1.30531 1.35007 Alpha virt. eigenvalues -- 1.38966 1.40184 1.40670 1.42763 1.42999 Alpha virt. eigenvalues -- 1.43333 1.43738 1.54143 1.54198 1.54499 Alpha virt. eigenvalues -- 1.56577 1.59007 1.62073 1.62324 1.64318 Alpha virt. eigenvalues -- 1.64523 1.69712 1.70354 1.72048 1.74300 Alpha virt. eigenvalues -- 1.75698 1.76539 1.77482 1.78708 1.80917 Alpha virt. eigenvalues -- 1.81239 1.81981 1.83932 1.85813 1.88413 Alpha virt. eigenvalues -- 1.88861 1.89210 1.90880 1.92034 1.93502 Alpha virt. eigenvalues -- 1.93815 1.94578 1.95809 1.96661 1.96795 Alpha virt. eigenvalues -- 1.98365 1.98647 2.00077 2.02231 2.02926 Alpha virt. eigenvalues -- 2.05260 2.07493 2.08403 2.09290 2.11561 Alpha virt. eigenvalues -- 2.12375 2.14416 2.15039 2.19083 2.20276 Alpha virt. eigenvalues -- 2.22622 2.25524 2.26049 2.27237 2.27917 Alpha virt. eigenvalues -- 2.33362 2.33541 2.35432 2.36446 2.39059 Alpha virt. eigenvalues -- 2.40746 2.41940 2.42972 2.43891 2.53766 Alpha virt. eigenvalues -- 2.54659 2.58711 2.58751 2.63363 2.63374 Alpha virt. eigenvalues -- 2.65048 2.65142 2.68955 2.71241 2.72053 Alpha virt. eigenvalues -- 2.75073 2.75138 2.83611 2.86535 2.95745 Alpha virt. eigenvalues -- 2.96517 2.99222 2.99343 3.17610 3.19277 Alpha virt. eigenvalues -- 3.94380 3.96626 4.08102 4.09367 4.17391 Alpha virt. eigenvalues -- 4.18562 4.19137 4.19652 4.25752 4.36750 Alpha virt. eigenvalues -- 4.39514 4.43021 4.47720 4.47831 4.59658 Alpha virt. eigenvalues -- 4.69754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080274 0.361718 -0.034725 0.004252 -0.000127 0.000001 2 C 0.361718 5.033988 0.380919 -0.052986 0.004064 -0.000069 3 C -0.034725 0.380919 4.823823 0.372200 -0.028285 0.002845 4 C 0.004252 -0.052986 0.372200 5.097275 0.351982 -0.028285 5 C -0.000127 0.004064 -0.028285 0.351982 5.097275 0.372200 6 C 0.000001 -0.000069 0.002845 -0.028285 0.372200 4.823823 7 C 0.000000 0.000001 -0.000069 0.004064 -0.052986 0.380919 8 C 0.000000 0.000000 0.000001 -0.000127 0.004252 -0.034725 9 H 0.000000 0.000000 0.000000 0.000001 -0.000105 0.003879 10 H 0.000000 0.000000 0.000000 0.000000 0.000159 -0.007173 11 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.004273 12 H 0.000000 0.000000 -0.000001 -0.000033 -0.000165 -0.034368 13 H 0.000000 0.000000 -0.000001 -0.000003 -0.007090 -0.033937 14 O 0.000000 0.000000 0.000108 -0.000017 -0.053446 0.176445 15 C 0.000000 0.000000 -0.000021 0.000397 0.001069 -0.009471 16 C 0.000000 0.000000 0.000010 -0.001022 -0.000201 -0.004968 17 H 0.000000 0.000000 0.000000 0.000010 -0.000015 0.000657 18 H 0.000000 -0.000001 -0.000010 0.001119 -0.000379 -0.002426 19 H 0.000000 0.000000 0.000000 0.000011 0.000202 -0.002185 20 O 0.000000 0.000000 0.000000 -0.000083 -0.000057 0.003055 21 H 0.000000 0.000000 0.000054 -0.005680 -0.049628 0.357621 22 H -0.000001 0.000188 -0.006271 -0.035540 0.358090 -0.030673 23 H 0.000001 0.000007 -0.003001 -0.040225 0.362795 -0.032349 24 H -0.000041 -0.000118 -0.030673 0.358090 -0.035540 -0.006271 25 H -0.000004 -0.006640 -0.032349 0.362795 -0.040225 -0.003001 26 O -0.000688 -0.050573 0.176445 -0.053446 -0.000017 0.000108 27 C 0.000852 0.000595 -0.009471 0.001069 0.000397 -0.000021 28 C -0.001537 -0.000261 -0.004968 -0.000201 -0.001022 0.000010 29 H 0.000017 -0.000016 0.000657 -0.000015 0.000010 0.000000 30 H 0.001866 -0.000551 -0.002185 0.000202 0.000011 0.000000 31 H 0.000019 0.000207 -0.002426 -0.000379 0.001119 -0.000010 32 O -0.000072 -0.000063 0.003055 -0.000057 -0.000083 0.000000 33 H -0.004822 -0.049829 0.357621 -0.049628 -0.005680 0.000054 34 H -0.034947 0.360209 -0.034368 -0.000165 -0.000033 -0.000001 35 H -0.037331 0.370705 -0.033937 -0.007090 -0.000003 -0.000001 36 H 0.374095 -0.026560 0.003879 -0.000105 0.000001 0.000000 37 H 0.374688 -0.035906 -0.004273 0.000006 0.000000 0.000000 38 H 0.378985 -0.033520 -0.007173 0.000159 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000001 4 C 0.004064 -0.000127 0.000001 0.000000 0.000000 -0.000033 5 C -0.052986 0.004252 -0.000105 0.000159 0.000006 -0.000165 6 C 0.380919 -0.034725 0.003879 -0.007173 -0.004273 -0.034368 7 C 5.033988 0.361718 -0.026560 -0.033520 -0.035906 0.360209 8 C 0.361718 5.080274 0.374095 0.378985 0.374688 -0.034947 9 H -0.026560 0.374095 0.557987 -0.028312 -0.029839 -0.002945 10 H -0.033520 0.378985 -0.028312 0.545958 -0.032352 0.005059 11 H -0.035906 0.374688 -0.029839 -0.032352 0.580086 -0.004142 12 H 0.360209 -0.034947 -0.002945 0.005059 -0.004142 0.597238 13 H 0.370705 -0.037331 -0.002856 -0.003694 0.004990 -0.033468 14 O -0.050573 -0.000688 0.000089 0.005939 -0.000258 0.003381 15 C 0.000595 0.000852 -0.000036 0.002054 0.000008 -0.000010 16 C -0.000261 -0.001537 0.000030 0.000185 -0.000528 0.000028 17 H -0.000016 0.000017 0.000000 -0.000007 0.000007 0.000000 18 H 0.000207 0.000019 -0.000001 0.000012 -0.000014 0.000000 19 H -0.000551 0.001866 -0.000030 0.000099 0.002270 -0.000007 20 O -0.000063 -0.000072 0.000000 -0.000129 0.000000 0.000001 21 H -0.049829 -0.004822 -0.000017 0.000047 0.004600 -0.001132 22 H -0.000118 -0.000041 -0.000002 -0.000002 0.000002 0.002540 23 H -0.006640 -0.000004 0.000001 0.000010 0.000007 0.000087 24 H 0.000188 -0.000001 0.000000 -0.000001 0.000000 -0.000007 25 H 0.000007 0.000001 0.000000 0.000000 -0.000001 0.000002 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 3 C -0.000001 0.000108 -0.000021 0.000010 0.000000 -0.000010 4 C -0.000003 -0.000017 0.000397 -0.001022 0.000010 0.001119 5 C -0.007090 -0.053446 0.001069 -0.000201 -0.000015 -0.000379 6 C -0.033937 0.176445 -0.009471 -0.004968 0.000657 -0.002426 7 C 0.370705 -0.050573 0.000595 -0.000261 -0.000016 0.000207 8 C -0.037331 -0.000688 0.000852 -0.001537 0.000017 0.000019 9 H -0.002856 0.000089 -0.000036 0.000030 0.000000 -0.000001 10 H -0.003694 0.005939 0.002054 0.000185 -0.000007 0.000012 11 H 0.004990 -0.000258 0.000008 -0.000528 0.000007 -0.000014 12 H -0.033468 0.003381 -0.000010 0.000028 0.000000 0.000000 13 H 0.580424 -0.000814 -0.000220 0.000034 0.000001 -0.000002 14 O -0.000814 8.331765 0.242356 -0.097775 0.002857 0.002111 15 C -0.000220 0.242356 4.300880 0.310036 -0.021389 -0.018262 16 C 0.000034 -0.097775 0.310036 5.384299 0.356730 0.349383 17 H 0.000001 0.002857 -0.021389 0.356730 0.503439 -0.021057 18 H -0.000002 0.002111 -0.018262 0.349383 -0.021057 0.535387 19 H 0.000001 0.002146 -0.018139 0.349400 -0.020808 -0.028150 20 O -0.000009 -0.082806 0.624880 -0.090954 0.005047 0.001209 21 H 0.006179 -0.034645 -0.015060 0.012570 -0.000053 0.000815 22 H 0.000066 0.003109 -0.000021 0.000030 0.000000 -0.000006 23 H 0.005607 -0.000691 -0.000196 0.000031 0.000001 0.000000 24 H 0.000013 0.007120 0.001901 0.000273 -0.000007 -0.000012 25 H 0.000006 -0.000243 0.000042 -0.000293 0.000003 0.001613 26 O 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000002 0.000003 0.000001 0.000000 0.000000 0.000001 34 H 0.000000 -0.000002 -0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000001 0.000001 -0.000041 2 C 0.000000 0.000000 0.000000 0.000188 0.000007 -0.000118 3 C 0.000000 0.000000 0.000054 -0.006271 -0.003001 -0.030673 4 C 0.000011 -0.000083 -0.005680 -0.035540 -0.040225 0.358090 5 C 0.000202 -0.000057 -0.049628 0.358090 0.362795 -0.035540 6 C -0.002185 0.003055 0.357621 -0.030673 -0.032349 -0.006271 7 C -0.000551 -0.000063 -0.049829 -0.000118 -0.006640 0.000188 8 C 0.001866 -0.000072 -0.004822 -0.000041 -0.000004 -0.000001 9 H -0.000030 0.000000 -0.000017 -0.000002 0.000001 0.000000 10 H 0.000099 -0.000129 0.000047 -0.000002 0.000010 -0.000001 11 H 0.002270 0.000000 0.004600 0.000002 0.000007 0.000000 12 H -0.000007 0.000001 -0.001132 0.002540 0.000087 -0.000007 13 H 0.000001 -0.000009 0.006179 0.000066 0.005607 0.000013 14 O 0.002146 -0.082806 -0.034645 0.003109 -0.000691 0.007120 15 C -0.018139 0.624880 -0.015060 -0.000021 -0.000196 0.001901 16 C 0.349400 -0.090954 0.012570 0.000030 0.000031 0.000273 17 H -0.020808 0.005047 -0.000053 0.000000 0.000001 -0.000007 18 H -0.028150 0.001209 0.000815 -0.000006 0.000000 -0.000012 19 H 0.530633 0.001314 0.000358 -0.000001 -0.000002 0.000007 20 O 0.001314 7.982044 -0.000154 0.000001 -0.000009 -0.000104 21 H 0.000358 -0.000154 0.632489 -0.001266 0.006225 0.000128 22 H -0.000001 0.000001 -0.001266 0.572700 -0.033507 0.005623 23 H -0.000002 -0.000009 0.006225 -0.033507 0.591335 -0.004096 24 H 0.000007 -0.000104 0.000128 0.005623 -0.004096 0.572700 25 H -0.000016 -0.000002 0.004779 -0.004096 0.005413 -0.033507 26 O 0.000000 0.000000 0.000003 0.007120 -0.000243 0.003109 27 C 0.000000 0.000000 0.000001 0.001901 0.000042 -0.000021 28 C 0.000000 0.000000 0.000000 0.000273 -0.000293 0.000030 29 H 0.000000 0.000000 0.000000 -0.000007 0.000003 0.000000 30 H 0.000000 0.000000 0.000000 0.000007 -0.000016 -0.000001 31 H 0.000000 0.000000 0.000001 -0.000012 0.001613 -0.000006 32 O 0.000000 0.000000 0.000000 -0.000104 -0.000002 0.000001 33 H 0.000000 0.000000 0.000003 0.000128 0.004779 -0.001266 34 H 0.000000 0.000000 0.000000 -0.000007 0.000002 0.002540 35 H 0.000000 0.000000 -0.000002 0.000013 0.000006 0.000066 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000002 38 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000002 25 26 27 28 29 30 1 C -0.000004 -0.000688 0.000852 -0.001537 0.000017 0.001866 2 C -0.006640 -0.050573 0.000595 -0.000261 -0.000016 -0.000551 3 C -0.032349 0.176445 -0.009471 -0.004968 0.000657 -0.002185 4 C 0.362795 -0.053446 0.001069 -0.000201 -0.000015 0.000202 5 C -0.040225 -0.000017 0.000397 -0.001022 0.000010 0.000011 6 C -0.003001 0.000108 -0.000021 0.000010 0.000000 0.000000 7 C 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 -0.000002 -0.000002 0.000000 0.000000 0.000000 13 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 14 O -0.000243 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.000042 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000293 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.001613 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 20 O -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.004779 0.000003 0.000001 0.000000 0.000000 0.000000 22 H -0.004096 0.007120 0.001901 0.000273 -0.000007 0.000007 23 H 0.005413 -0.000243 0.000042 -0.000293 0.000003 -0.000016 24 H -0.033507 0.003109 -0.000021 0.000030 0.000000 -0.000001 25 H 0.591335 -0.000691 -0.000196 0.000031 0.000001 -0.000002 26 O -0.000691 8.331765 0.242356 -0.097775 0.002857 0.002146 27 C -0.000196 0.242356 4.300880 0.310036 -0.021389 -0.018139 28 C 0.000031 -0.097775 0.310036 5.384299 0.356730 0.349400 29 H 0.000001 0.002857 -0.021389 0.356730 0.503439 -0.020808 30 H -0.000002 0.002146 -0.018139 0.349400 -0.020808 0.530633 31 H 0.000000 0.002111 -0.018262 0.349383 -0.021057 -0.028150 32 O -0.000009 -0.082806 0.624880 -0.090954 0.005047 0.001314 33 H 0.006225 -0.034645 -0.015060 0.012570 -0.000053 0.000358 34 H 0.000087 0.003381 -0.000010 0.000028 0.000000 -0.000007 35 H 0.005607 -0.000814 -0.000220 0.000034 0.000001 0.000001 36 H 0.000001 0.000089 -0.000036 0.000030 0.000000 -0.000030 37 H 0.000007 -0.000258 0.000008 -0.000528 0.000007 0.002270 38 H 0.000010 0.005939 0.002054 0.000185 -0.000007 0.000099 31 32 33 34 35 36 1 C 0.000019 -0.000072 -0.004822 -0.034947 -0.037331 0.374095 2 C 0.000207 -0.000063 -0.049829 0.360209 0.370705 -0.026560 3 C -0.002426 0.003055 0.357621 -0.034368 -0.033937 0.003879 4 C -0.000379 -0.000057 -0.049628 -0.000165 -0.007090 -0.000105 5 C 0.001119 -0.000083 -0.005680 -0.000033 -0.000003 0.000001 6 C -0.000010 0.000000 0.000054 -0.000001 -0.000001 0.000000 7 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000000 15 C 0.000000 0.000000 0.000001 -0.000002 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000001 0.000000 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000003 0.000000 -0.000002 0.000000 22 H -0.000012 -0.000104 0.000128 -0.000007 0.000013 0.000000 23 H 0.001613 -0.000002 0.004779 0.000002 0.000006 0.000000 24 H -0.000006 0.000001 -0.001266 0.002540 0.000066 -0.000002 25 H 0.000000 -0.000009 0.006225 0.000087 0.005607 0.000001 26 O 0.002111 -0.082806 -0.034645 0.003381 -0.000814 0.000089 27 C -0.018262 0.624880 -0.015060 -0.000010 -0.000220 -0.000036 28 C 0.349383 -0.090954 0.012570 0.000028 0.000034 0.000030 29 H -0.021057 0.005047 -0.000053 0.000000 0.000001 0.000000 30 H -0.028150 0.001314 0.000358 -0.000007 0.000001 -0.000030 31 H 0.535387 0.001209 0.000815 0.000000 -0.000002 -0.000001 32 O 0.001209 7.982044 -0.000154 0.000001 -0.000009 0.000000 33 H 0.000815 -0.000154 0.632489 -0.001132 0.006179 -0.000017 34 H 0.000000 0.000001 -0.001132 0.597238 -0.033468 -0.002945 35 H -0.000002 -0.000009 0.006179 -0.033468 0.580424 -0.002856 36 H -0.000001 0.000000 -0.000017 -0.002945 -0.002856 0.557987 37 H -0.000014 0.000000 0.004600 -0.004142 0.004990 -0.029839 38 H 0.000012 -0.000129 0.000047 0.005059 -0.003694 -0.028312 37 38 1 C 0.374688 0.378985 2 C -0.035906 -0.033520 3 C -0.004273 -0.007173 4 C 0.000006 0.000159 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 O 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 O 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 -0.000001 23 H -0.000001 0.000000 24 H 0.000002 -0.000002 25 H 0.000007 0.000010 26 O -0.000258 0.005939 27 C 0.000008 0.002054 28 C -0.000528 0.000185 29 H 0.000007 -0.000007 30 H 0.002270 0.000099 31 H -0.000014 0.000012 32 O 0.000000 -0.000129 33 H 0.004600 0.000047 34 H -0.004142 0.005059 35 H 0.004990 -0.003694 36 H -0.029839 -0.028312 37 H 0.580086 -0.032352 38 H -0.032352 0.545958 Mulliken charges: 1 1 C -0.462475 2 C -0.255506 3 C 0.112589 4 C -0.278546 5 C -0.278546 6 C 0.112589 7 C -0.255506 8 C -0.462475 9 H 0.154620 10 H 0.166683 11 H 0.140648 12 H 0.142686 13 H 0.151400 14 O -0.455472 15 C 0.597753 16 C -0.565498 17 H 0.194585 18 H 0.178446 19 H 0.181582 20 O -0.443111 21 H 0.136417 22 H 0.159886 23 H 0.143311 24 H 0.159886 25 H 0.143311 26 O -0.455472 27 C 0.597753 28 C -0.565498 29 H 0.194585 30 H 0.181582 31 H 0.178446 32 O -0.443111 33 H 0.136417 34 H 0.142686 35 H 0.151400 36 H 0.154620 37 H 0.140648 38 H 0.166683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000523 2 C 0.038580 3 C 0.249006 4 C 0.024651 5 C 0.024651 6 C 0.249006 7 C 0.038580 8 C -0.000523 14 O -0.455472 15 C 0.597753 16 C -0.010884 20 O -0.443111 26 O -0.455472 27 C 0.597753 28 C -0.010884 32 O -0.443111 Electronic spatial extent (au): = 5578.5962 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= -96.1573 YY= -120.6203 ZZ= -97.5519 XY= 11.0987 XZ= 7.7756 YZ= -23.7466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6192 YY= -15.8438 ZZ= 7.2246 XY= 11.0987 XZ= 7.7756 YZ= -23.7466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1458.0846 YYYY= -967.5509 ZZZZ= -4861.4996 XXXY= 194.6438 XXXZ= -28.8324 YYYX= 254.1608 YYYZ= -730.4317 ZZZX= -10.2583 ZZZY= -734.6455 XXYY= -436.7701 XXZZ= -1052.3801 YYZZ= -1164.4227 XXYZ= -234.9189 YYXZ= 91.9488 ZZXY= 169.0341 N-N= 1.167651295718D+03 E-N=-4.131653222150D+03 KE= 7.642881238667D+02 Symmetry AG KE= 3.837090261036D+02 Symmetry AU KE= 3.805790977631D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C12H22O4\BESSELMAN\23-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H22O4 (3R,6S)-3 ,6-hexanediacetate\\0,1\C,0.0220532029,-0.0141885118,-0.0356983086\C,0 .0253445198,0.0157418833,1.4951788818\C,1.4232239107,0.0500165828,2.12 18591445\C,1.3736589797,0.132748719,3.6508876309\C,2.7531871216,0.2076 616767,4.3131784329\C,2.7036221907,0.290393813,5.8422069194\C,4.101501 5815,0.3246685125,6.468887182\C,4.1047928985,0.3545989075,7.9997643724 \H,5.1299885901,0.3750704987,8.3841869076\H,3.5904031883,1.2431027913, 8.3801416524\H,3.6142281755,-0.5326832018,8.4196067099\H,4.6492829072, -0.5576846436,6.1128202603\H,4.6294333644,1.2040765362,6.0785712292\O, 2.0206232145,1.520247675,6.1910562486\C,0.8965036095,1.6041905718,6.95 30782594\C,0.2800982551,0.3292264795,7.5031376561\H,-0.5943819376,0.61 54078949,8.0879057597\H,-0.033478412,-0.3478271907,6.7010735954\H,0.97 89899542,-0.2159425041,8.1458637894\O,0.4266390018,2.6973849231,7.1604 000189\H,2.1473310497,-0.5678891374,6.2346920319\H,3.3392110032,-0.678 0377138,4.0404992678\H,3.2981830536,1.0871500929,3.9430121128\H,0.7876 350981,1.0184481096,3.9235667961\H,0.8286630478,-0.7467396972,4.021053 9511\O,2.1062228868,-1.1798372793,1.7730098153\C,3.2303424919,-1.26378 0176,1.0109878045\C,3.8467478462,0.0111839162,0.4609284078\H,4.7212280 389,-0.2749974992,-0.1238396959\H,3.1478561471,0.5563528998,-0.1817977 255\H,4.1603245134,0.6882375864,1.2629924685\O,3.7002070996,-2.3569745 273,0.803666045\H,1.9795150517,0.9082995332,1.729374032\H,-0.522436805 8,0.8980950393,1.8512458036\H,-0.502587263,-0.8636661405,1.8854948347\ H,-1.0031424887,-0.0346601029,-0.4201208437\H,0.5126179258,0.873093597 5,-0.455540646\H,0.5364429131,-0.9026923956,-0.4160755885\\Version=EM6 4L-G09RevD.01\State=1-AG\HF=-771.4494625\RMSD=4.636e-09\RMSF=1.191e-05 \Dipole=0.,0.,0.\Quadrupole=6.4081739,-11.7794871,5.3713132,8.2516375, 5.7809331,-17.6549946\PG=CI [X(C12H22O4)]\\@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 28 minutes 26.1 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:35:47 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" ------------------------------------ C12H22O4 (3R,6S)-3,6-hexanediacetate ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0220532029,-0.0141885118,-0.0356983086 C,0,0.0253445198,0.0157418833,1.4951788818 C,0,1.4232239107,0.0500165828,2.1218591445 C,0,1.3736589797,0.132748719,3.6508876309 C,0,2.7531871216,0.2076616767,4.3131784329 C,0,2.7036221907,0.290393813,5.8422069194 C,0,4.1015015815,0.3246685125,6.468887182 C,0,4.1047928985,0.3545989075,7.9997643724 H,0,5.1299885901,0.3750704987,8.3841869076 H,0,3.5904031883,1.2431027913,8.3801416524 H,0,3.6142281755,-0.5326832018,8.4196067099 H,0,4.6492829072,-0.5576846436,6.1128202603 H,0,4.6294333644,1.2040765362,6.0785712292 O,0,2.0206232145,1.520247675,6.1910562486 C,0,0.8965036095,1.6041905718,6.9530782594 C,0,0.2800982551,0.3292264795,7.5031376561 H,0,-0.5943819376,0.6154078949,8.0879057597 H,0,-0.033478412,-0.3478271907,6.7010735954 H,0,0.9789899542,-0.2159425041,8.1458637894 O,0,0.4266390018,2.6973849231,7.1604000189 H,0,2.1473310497,-0.5678891374,6.2346920319 H,0,3.3392110032,-0.6780377138,4.0404992678 H,0,3.2981830536,1.0871500929,3.9430121128 H,0,0.7876350981,1.0184481096,3.9235667961 H,0,0.8286630478,-0.7467396972,4.0210539511 O,0,2.1062228868,-1.1798372793,1.7730098153 C,0,3.2303424919,-1.263780176,1.0109878045 C,0,3.8467478462,0.0111839162,0.4609284078 H,0,4.7212280389,-0.2749974992,-0.1238396959 H,0,3.1478561471,0.5563528998,-0.1817977255 H,0,4.1603245134,0.6882375864,1.2629924685 O,0,3.7002070996,-2.3569745273,0.803666045 H,0,1.9795150517,0.9082995332,1.729374032 H,0,-0.5224368058,0.8980950393,1.8512458036 H,0,-0.502587263,-0.8636661405,1.8854948347 H,0,-1.0031424887,-0.0346601029,-0.4201208437 H,0,0.5126179258,0.8730935975,-0.455540646 H,0,0.5364429131,-0.9026923956,-0.4160755885 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 calculate D2E/DX2 analytically ! ! R2 R(1,36) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,37) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,38) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5323 calculate D2E/DX2 analytically ! ! R6 R(2,34) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(2,35) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5321 calculate D2E/DX2 analytically ! ! R9 R(3,26) 1.4494 calculate D2E/DX2 analytically ! ! R10 R(3,33) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5321 calculate D2E/DX2 analytically ! ! R12 R(4,24) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(4,25) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5321 calculate D2E/DX2 analytically ! ! R15 R(5,22) 1.0965 calculate D2E/DX2 analytically ! ! R16 R(5,23) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5323 calculate D2E/DX2 analytically ! ! R18 R(6,14) 1.4494 calculate D2E/DX2 analytically ! ! R19 R(6,21) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.5312 calculate D2E/DX2 analytically ! ! R21 R(7,12) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(7,13) 1.0975 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.0951 calculate D2E/DX2 analytically ! ! R24 R(8,10) 1.0949 calculate D2E/DX2 analytically ! ! R25 R(8,11) 1.0974 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.3607 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.5192 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.2078 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.0902 calculate D2E/DX2 analytically ! ! R30 R(16,18) 1.0955 calculate D2E/DX2 analytically ! ! R31 R(16,19) 1.0949 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.3607 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.5192 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.2078 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.0902 calculate D2E/DX2 analytically ! ! R36 R(28,30) 1.0949 calculate D2E/DX2 analytically ! ! R37 R(28,31) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,36) 110.6924 calculate D2E/DX2 analytically ! ! A2 A(2,1,37) 111.454 calculate D2E/DX2 analytically ! ! A3 A(2,1,38) 111.2358 calculate D2E/DX2 analytically ! ! A4 A(36,1,37) 107.4166 calculate D2E/DX2 analytically ! ! A5 A(36,1,38) 107.6201 calculate D2E/DX2 analytically ! ! A6 A(37,1,38) 108.2531 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.2863 calculate D2E/DX2 analytically ! ! A8 A(1,2,34) 109.8092 calculate D2E/DX2 analytically ! ! A9 A(1,2,35) 109.8091 calculate D2E/DX2 analytically ! ! A10 A(3,2,34) 107.731 calculate D2E/DX2 analytically ! ! A11 A(3,2,35) 108.1385 calculate D2E/DX2 analytically ! ! A12 A(34,2,35) 106.7763 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.3251 calculate D2E/DX2 analytically ! ! A14 A(2,3,26) 108.2085 calculate D2E/DX2 analytically ! ! A15 A(2,3,33) 109.5265 calculate D2E/DX2 analytically ! ! A16 A(4,3,26) 107.5343 calculate D2E/DX2 analytically ! ! A17 A(4,3,33) 109.3705 calculate D2E/DX2 analytically ! ! A18 A(26,3,33) 109.8323 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.8867 calculate D2E/DX2 analytically ! ! A20 A(3,4,24) 108.0054 calculate D2E/DX2 analytically ! ! A21 A(3,4,25) 107.9999 calculate D2E/DX2 analytically ! ! A22 A(5,4,24) 109.5264 calculate D2E/DX2 analytically ! ! A23 A(5,4,25) 109.8819 calculate D2E/DX2 analytically ! ! A24 A(24,4,25) 107.317 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.8867 calculate D2E/DX2 analytically ! ! A26 A(4,5,22) 109.5264 calculate D2E/DX2 analytically ! ! A27 A(4,5,23) 109.8819 calculate D2E/DX2 analytically ! ! A28 A(6,5,22) 108.0054 calculate D2E/DX2 analytically ! ! A29 A(6,5,23) 107.9999 calculate D2E/DX2 analytically ! ! A30 A(22,5,23) 107.317 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 112.3251 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 107.5343 calculate D2E/DX2 analytically ! ! A33 A(5,6,21) 109.3705 calculate D2E/DX2 analytically ! ! A34 A(7,6,14) 108.2085 calculate D2E/DX2 analytically ! ! A35 A(7,6,21) 109.5265 calculate D2E/DX2 analytically ! ! A36 A(14,6,21) 109.8323 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 114.2863 calculate D2E/DX2 analytically ! ! A38 A(6,7,12) 107.731 calculate D2E/DX2 analytically ! ! A39 A(6,7,13) 108.1385 calculate D2E/DX2 analytically ! ! A40 A(8,7,12) 109.8092 calculate D2E/DX2 analytically ! ! A41 A(8,7,13) 109.8091 calculate D2E/DX2 analytically ! ! A42 A(12,7,13) 106.7763 calculate D2E/DX2 analytically ! ! A43 A(7,8,9) 110.6924 calculate D2E/DX2 analytically ! ! A44 A(7,8,10) 111.2358 calculate D2E/DX2 analytically ! ! A45 A(7,8,11) 111.454 calculate D2E/DX2 analytically ! ! A46 A(9,8,10) 107.6201 calculate D2E/DX2 analytically ! ! A47 A(9,8,11) 107.4166 calculate D2E/DX2 analytically ! ! A48 A(10,8,11) 108.2531 calculate D2E/DX2 analytically ! ! A49 A(6,14,15) 125.2019 calculate D2E/DX2 analytically ! ! A50 A(14,15,16) 119.0912 calculate D2E/DX2 analytically ! ! A51 A(14,15,20) 118.2528 calculate D2E/DX2 analytically ! ! A52 A(16,15,20) 122.6555 calculate D2E/DX2 analytically ! ! A53 A(15,16,17) 107.419 calculate D2E/DX2 analytically ! ! A54 A(15,16,18) 111.699 calculate D2E/DX2 analytically ! ! A55 A(15,16,19) 111.8032 calculate D2E/DX2 analytically ! ! A56 A(17,16,18) 108.9869 calculate D2E/DX2 analytically ! ! A57 A(17,16,19) 109.1383 calculate D2E/DX2 analytically ! ! A58 A(18,16,19) 107.7451 calculate D2E/DX2 analytically ! ! A59 A(3,26,27) 125.2019 calculate D2E/DX2 analytically ! ! A60 A(26,27,28) 119.0912 calculate D2E/DX2 analytically ! ! A61 A(26,27,32) 118.2528 calculate D2E/DX2 analytically ! ! A62 A(28,27,32) 122.6555 calculate D2E/DX2 analytically ! ! A63 A(27,28,29) 107.419 calculate D2E/DX2 analytically ! ! A64 A(27,28,30) 111.8032 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 111.699 calculate D2E/DX2 analytically ! ! A66 A(29,28,30) 109.1383 calculate D2E/DX2 analytically ! ! A67 A(29,28,31) 108.9869 calculate D2E/DX2 analytically ! ! A68 A(30,28,31) 107.7451 calculate D2E/DX2 analytically ! ! D1 D(36,1,2,3) -179.8212 calculate D2E/DX2 analytically ! ! D2 D(36,1,2,34) -58.6454 calculate D2E/DX2 analytically ! ! D3 D(36,1,2,35) 58.473 calculate D2E/DX2 analytically ! ! D4 D(37,1,2,3) -60.3349 calculate D2E/DX2 analytically ! ! D5 D(37,1,2,34) 60.8409 calculate D2E/DX2 analytically ! ! D6 D(37,1,2,35) 177.9593 calculate D2E/DX2 analytically ! ! D7 D(38,1,2,3) 60.5796 calculate D2E/DX2 analytically ! ! D8 D(38,1,2,34) -178.2445 calculate D2E/DX2 analytically ! ! D9 D(38,1,2,35) -61.1261 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.8303 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,26) -63.6189 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,33) 56.0906 calculate D2E/DX2 analytically ! ! D13 D(34,2,3,4) 55.5129 calculate D2E/DX2 analytically ! ! D14 D(34,2,3,26) 174.0637 calculate D2E/DX2 analytically ! ! D15 D(34,2,3,33) -66.2268 calculate D2E/DX2 analytically ! ! D16 D(35,2,3,4) -59.5504 calculate D2E/DX2 analytically ! ! D17 D(35,2,3,26) 59.0003 calculate D2E/DX2 analytically ! ! D18 D(35,2,3,33) 178.7099 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -178.4186 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,24) -56.5269 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,25) 59.2392 calculate D2E/DX2 analytically ! ! D22 D(26,3,4,5) 62.6344 calculate D2E/DX2 analytically ! ! D23 D(26,3,4,24) -175.4739 calculate D2E/DX2 analytically ! ! D24 D(26,3,4,25) -59.7078 calculate D2E/DX2 analytically ! ! D25 D(33,3,4,5) -56.5901 calculate D2E/DX2 analytically ! ! D26 D(33,3,4,24) 65.3017 calculate D2E/DX2 analytically ! ! D27 D(33,3,4,25) -178.9322 calculate D2E/DX2 analytically ! ! D28 D(2,3,26,27) 116.2353 calculate D2E/DX2 analytically ! ! D29 D(4,3,26,27) -122.2106 calculate D2E/DX2 analytically ! ! D30 D(33,3,26,27) -3.2819 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,22) -58.9526 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,23) 58.6987 calculate D2E/DX2 analytically ! ! D34 D(24,4,5,6) 58.9526 calculate D2E/DX2 analytically ! ! D35 D(24,4,5,22) 180.0 calculate D2E/DX2 analytically ! ! D36 D(24,4,5,23) -62.3486 calculate D2E/DX2 analytically ! ! D37 D(25,4,5,6) -58.6987 calculate D2E/DX2 analytically ! ! D38 D(25,4,5,22) 62.3486 calculate D2E/DX2 analytically ! ! D39 D(25,4,5,23) 180.0 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) 178.4186 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,14) -62.6344 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,21) 56.5901 calculate D2E/DX2 analytically ! ! D43 D(22,5,6,7) 56.5269 calculate D2E/DX2 analytically ! ! D44 D(22,5,6,14) 175.4739 calculate D2E/DX2 analytically ! ! D45 D(22,5,6,21) -65.3017 calculate D2E/DX2 analytically ! ! D46 D(23,5,6,7) -59.2392 calculate D2E/DX2 analytically ! ! D47 D(23,5,6,14) 59.7078 calculate D2E/DX2 analytically ! ! D48 D(23,5,6,21) 178.9322 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,8) -177.8303 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,12) -55.5129 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,13) 59.5504 calculate D2E/DX2 analytically ! ! D52 D(14,6,7,8) 63.6189 calculate D2E/DX2 analytically ! ! D53 D(14,6,7,12) -174.0637 calculate D2E/DX2 analytically ! ! D54 D(14,6,7,13) -59.0003 calculate D2E/DX2 analytically ! ! D55 D(21,6,7,8) -56.0906 calculate D2E/DX2 analytically ! ! D56 D(21,6,7,12) 66.2268 calculate D2E/DX2 analytically ! ! D57 D(21,6,7,13) -178.7099 calculate D2E/DX2 analytically ! ! D58 D(5,6,14,15) 122.2106 calculate D2E/DX2 analytically ! ! D59 D(7,6,14,15) -116.2353 calculate D2E/DX2 analytically ! ! D60 D(21,6,14,15) 3.2819 calculate D2E/DX2 analytically ! ! D61 D(6,7,8,9) 179.8212 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,10) -60.5796 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,11) 60.3349 calculate D2E/DX2 analytically ! ! D64 D(12,7,8,9) 58.6454 calculate D2E/DX2 analytically ! ! D65 D(12,7,8,10) 178.2445 calculate D2E/DX2 analytically ! ! D66 D(12,7,8,11) -60.8409 calculate D2E/DX2 analytically ! ! D67 D(13,7,8,9) -58.473 calculate D2E/DX2 analytically ! ! D68 D(13,7,8,10) 61.1261 calculate D2E/DX2 analytically ! ! D69 D(13,7,8,11) -177.9593 calculate D2E/DX2 analytically ! ! D70 D(6,14,15,16) 0.1526 calculate D2E/DX2 analytically ! ! D71 D(6,14,15,20) -179.613 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,17) 179.3625 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,18) -61.1757 calculate D2E/DX2 analytically ! ! D74 D(14,15,16,19) 59.6538 calculate D2E/DX2 analytically ! ! D75 D(20,15,16,17) -0.8827 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,18) 118.5791 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,19) -120.5914 calculate D2E/DX2 analytically ! ! D78 D(3,26,27,28) -0.1526 calculate D2E/DX2 analytically ! ! D79 D(3,26,27,32) 179.613 calculate D2E/DX2 analytically ! ! D80 D(26,27,28,29) -179.3625 calculate D2E/DX2 analytically ! ! D81 D(26,27,28,30) -59.6538 calculate D2E/DX2 analytically ! ! D82 D(26,27,28,31) 61.1757 calculate D2E/DX2 analytically ! ! D83 D(32,27,28,29) 0.8827 calculate D2E/DX2 analytically ! ! D84 D(32,27,28,30) 120.5914 calculate D2E/DX2 analytically ! ! D85 D(32,27,28,31) -118.5791 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022053 -0.014189 -0.035698 2 6 0 0.025345 0.015742 1.495179 3 6 0 1.423224 0.050017 2.121859 4 6 0 1.373659 0.132749 3.650888 5 6 0 2.753187 0.207662 4.313178 6 6 0 2.703622 0.290394 5.842207 7 6 0 4.101502 0.324669 6.468887 8 6 0 4.104793 0.354599 7.999764 9 1 0 5.129989 0.375070 8.384187 10 1 0 3.590403 1.243103 8.380142 11 1 0 3.614228 -0.532683 8.419607 12 1 0 4.649283 -0.557685 6.112820 13 1 0 4.629433 1.204077 6.078571 14 8 0 2.020623 1.520248 6.191056 15 6 0 0.896504 1.604191 6.953078 16 6 0 0.280098 0.329226 7.503138 17 1 0 -0.594382 0.615408 8.087906 18 1 0 -0.033478 -0.347827 6.701074 19 1 0 0.978990 -0.215943 8.145864 20 8 0 0.426639 2.697385 7.160400 21 1 0 2.147331 -0.567889 6.234692 22 1 0 3.339211 -0.678038 4.040499 23 1 0 3.298183 1.087150 3.943012 24 1 0 0.787635 1.018448 3.923567 25 1 0 0.828663 -0.746740 4.021054 26 8 0 2.106223 -1.179837 1.773010 27 6 0 3.230342 -1.263780 1.010988 28 6 0 3.846748 0.011184 0.460928 29 1 0 4.721228 -0.274997 -0.123840 30 1 0 3.147856 0.556353 -0.181798 31 1 0 4.160325 0.688238 1.262992 32 8 0 3.700207 -2.356975 0.803666 33 1 0 1.979515 0.908300 1.729374 34 1 0 -0.522437 0.898095 1.851246 35 1 0 -0.502587 -0.863666 1.885495 36 1 0 -1.003142 -0.034660 -0.420121 37 1 0 0.512618 0.873094 -0.455541 38 1 0 0.536443 -0.902692 -0.416076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531173 0.000000 3 C 2.573413 1.532309 0.000000 4 C 3.929293 2.545334 1.532067 0.000000 5 C 5.140140 3.926714 2.568177 1.532103 0.000000 6 C 6.467871 5.113243 3.941851 2.568177 1.532067 7 C 7.685464 6.438033 5.113243 3.926714 2.545334 8 C 9.020722 7.685464 6.467871 5.140140 3.929293 9 H 9.855810 8.581663 7.284402 6.047549 4.717025 10 H 9.227148 7.849762 6.729504 5.339727 4.279399 11 H 9.201345 7.818475 6.693404 5.310709 4.260546 12 H 7.714332 6.559896 5.167642 4.155421 2.723903 13 H 7.752188 6.604336 5.221801 4.200174 2.762201 14 O 6.717235 5.319393 4.367703 2.965834 2.405402 15 C 7.226812 5.750718 5.102310 3.646544 3.516623 16 C 7.551064 6.021523 5.508435 4.009278 4.038166 17 H 8.171250 6.648888 6.323299 4.877835 5.061723 18 H 6.745257 5.218906 4.821770 3.393320 3.711619 19 H 8.239805 6.722702 6.046215 4.525722 4.244608 20 O 7.700659 6.280683 5.778290 4.448695 4.440520 21 H 6.643883 5.225556 4.221556 2.786666 2.158878 22 H 5.297133 4.235764 2.807534 2.161612 1.096468 23 H 5.270305 4.225077 2.812066 2.167951 1.098883 24 H 4.162720 2.735612 2.141958 1.096468 2.161612 25 H 4.200534 2.758033 2.143657 1.098883 2.167951 26 O 2.995651 2.415917 1.449387 2.405402 2.965834 27 C 3.598632 3.484771 2.495150 3.516623 3.646544 28 C 3.856886 3.958891 2.938310 4.038166 4.009278 29 H 4.707232 4.975648 4.003202 5.061723 4.877835 30 H 3.180803 3.585330 2.921912 4.244608 4.525722 31 H 4.393779 4.195738 2.938826 3.711619 3.393320 32 O 4.440945 4.428610 3.565935 4.440520 4.448695 33 H 2.792512 2.161085 1.095515 2.158878 2.786666 34 H 2.165477 1.097905 2.139641 2.723903 4.155421 35 H 2.165143 1.097459 2.144629 2.762201 4.200174 36 H 1.095092 2.174557 3.515123 4.717025 6.047549 37 H 1.097356 2.185817 2.854759 4.260546 5.310709 38 H 1.094862 2.181201 2.852218 4.279399 5.339727 6 7 8 9 10 6 C 0.000000 7 C 1.532309 0.000000 8 C 2.573413 1.531173 0.000000 9 H 3.515123 2.174557 1.095092 0.000000 10 H 2.852218 2.181201 1.094862 1.767433 0.000000 11 H 2.854759 2.185817 1.097356 1.767145 1.776384 12 H 2.139641 1.097905 2.165477 2.502042 3.082987 13 H 2.144629 1.097459 2.165143 2.500734 2.525536 14 O 1.449387 2.415917 2.995651 3.973589 2.707972 15 C 2.495150 3.484771 3.598632 4.634782 3.069852 16 C 2.938310 3.958891 3.856886 4.929481 3.544351 17 H 4.003202 4.975648 4.707232 5.737069 4.241678 18 H 2.938826 4.195738 4.393779 5.478763 4.299168 19 H 2.921912 3.585330 3.180803 4.199629 3.000530 20 O 3.565935 4.428610 4.440945 5.386306 3.689459 21 H 1.095515 2.161085 2.792512 3.795490 3.156755 22 H 2.141958 2.735612 4.162720 4.814929 4.752512 23 H 2.143657 2.758033 4.200534 4.856604 4.449476 24 H 2.807534 4.235764 5.297133 6.258362 5.269444 25 H 2.812066 4.225077 5.270305 6.228707 5.530672 26 O 4.367703 5.319393 6.717235 7.434283 7.192192 27 C 5.102310 5.750718 7.226812 7.788360 7.792210 28 C 5.508435 6.021523 7.551064 8.034746 8.018558 29 H 6.323299 6.648888 8.171250 8.542610 8.712123 30 H 6.046215 6.722702 8.239805 8.794192 8.600830 31 H 4.821770 5.218906 6.745257 7.193729 7.161459 32 O 5.778290 6.280683 7.700659 8.183681 8.389016 33 H 4.221556 5.225556 6.643883 7.382164 6.851260 34 H 5.167642 6.559896 7.714332 8.654640 7.724051 35 H 5.221801 6.604336 7.752188 8.688693 7.960621 36 H 7.284402 8.581663 9.855810 10.737738 10.008894 37 H 6.693404 7.818475 9.201345 9.985435 9.363704 38 H 6.729504 7.849762 9.227148 10.008894 9.555341 11 12 13 14 15 11 H 0.000000 12 H 2.528483 0.000000 13 H 3.086652 1.762206 0.000000 14 O 3.423527 3.351682 2.630306 0.000000 15 C 3.755391 4.411699 3.854818 1.360650 0.000000 16 C 3.563597 4.670050 4.659557 2.483851 1.519228 17 H 4.374990 5.724782 5.627806 3.354851 2.118552 18 H 4.036495 4.724229 4.953651 2.822969 2.176866 19 H 2.668284 4.209644 4.428983 2.814361 2.177711 20 O 4.709529 5.433564 4.589532 2.205916 1.207820 21 H 2.631896 2.504939 3.053697 2.092433 2.607408 22 H 4.390142 2.454646 3.059537 3.346047 4.433791 23 H 4.771126 3.039576 2.519228 2.621724 3.885343 24 H 5.532632 4.710557 4.408845 2.629367 3.087537 25 H 5.210802 4.359858 4.741826 3.356920 3.758755 26 O 6.846177 5.068351 5.530596 5.178506 6.003944 27 C 7.454496 5.342346 5.807596 6.003944 6.998607 28 C 7.980628 5.736859 5.795990 6.200514 7.306820 29 H 8.618720 6.243478 6.376989 7.098879 8.260910 30 H 8.682607 6.566398 6.465821 6.543166 7.554668 31 H 7.280522 5.031126 4.865794 5.436578 6.623335 32 O 7.831857 5.685535 6.431887 6.846738 7.833700 33 H 7.036187 5.337731 5.101477 4.503641 5.379987 34 H 7.893193 6.857623 6.671257 5.068351 5.342346 35 H 7.729964 6.671257 6.942268 5.530596 5.807596 36 H 9.985435 8.654640 8.688693 7.434283 7.788360 37 H 9.506021 7.893193 7.729964 6.846177 7.454496 38 H 9.363704 7.724051 7.960621 7.192192 7.792210 16 17 18 19 20 16 C 0.000000 17 H 1.090215 0.000000 18 H 1.095463 1.779252 0.000000 19 H 1.094877 1.780450 1.769154 0.000000 20 O 2.397315 2.497475 3.113841 3.124693 0.000000 21 H 2.429059 3.514482 2.240953 2.267480 3.805224 22 H 4.728913 5.790307 4.308449 4.757961 5.441538 23 H 4.728401 5.705677 4.556976 4.973999 4.603282 24 H 3.680482 4.406147 3.202418 4.403195 3.664183 25 H 3.685585 4.518826 2.843400 4.161538 4.677511 26 O 6.200514 7.098879 5.436578 6.543166 6.846738 27 C 7.306820 8.260910 6.623335 7.554668 7.833700 28 C 7.900307 8.846440 7.356933 8.205721 7.987224 29 H 8.846440 9.822489 8.318172 9.077215 8.963186 30 H 8.205721 9.077215 7.636252 8.640044 8.117691 31 H 7.356933 8.318172 6.945080 7.636252 7.263367 32 O 7.987224 8.963186 7.263367 8.117691 8.756190 33 H 6.046461 6.865978 5.508883 6.590623 5.925225 34 H 5.736859 6.243478 5.031126 6.566398 5.685535 35 H 5.795990 6.376989 4.865794 6.465821 6.431887 36 H 8.034746 8.542610 7.193729 8.794192 8.183681 37 H 7.980628 8.618720 7.280522 8.682607 7.831857 38 H 8.018558 8.712123 7.161459 8.600830 8.389016 21 22 23 24 25 21 H 0.000000 22 H 2.499438 0.000000 23 H 3.052116 1.768354 0.000000 24 H 3.115532 3.066313 2.511563 0.000000 25 H 2.582841 2.511563 3.076974 1.768354 0.000000 26 O 4.503641 2.629367 3.356920 3.346047 2.621724 27 C 5.379987 3.087537 3.758755 4.433791 3.885343 28 C 6.046461 3.680482 3.685585 4.728913 4.728401 29 H 6.865978 4.406147 4.518826 5.790307 5.705677 30 H 6.590623 4.403195 4.161538 4.757961 4.973999 31 H 5.508883 3.202418 2.843400 4.308449 4.556976 32 O 5.925225 3.664183 4.677511 5.441538 4.603282 33 H 4.743963 3.115532 2.582841 2.499438 3.052116 34 H 5.337731 4.710557 4.359858 2.454646 3.039576 35 H 5.101477 4.408845 4.741826 3.059537 2.519228 36 H 7.382164 6.258362 6.228707 4.814929 4.856604 37 H 7.036187 5.532632 5.210802 4.390142 4.771126 38 H 6.851260 5.269444 5.530672 4.752512 4.449476 26 27 28 29 30 26 O 0.000000 27 C 1.360650 0.000000 28 C 2.483851 1.519228 0.000000 29 H 3.354851 2.118552 1.090215 0.000000 30 H 2.814361 2.177711 1.094877 1.780450 0.000000 31 H 2.822969 2.176866 1.095463 1.779252 1.769154 32 O 2.205916 1.207820 2.397315 2.497475 3.124693 33 H 2.092433 2.607408 2.429059 3.514482 2.267480 34 H 3.351682 4.411699 4.670050 5.724782 4.209644 35 H 2.630306 3.854818 4.659557 5.627806 4.428983 36 H 3.973589 4.634782 4.929481 5.737069 4.199629 37 H 3.423527 3.755391 3.563597 4.374990 2.668284 38 H 2.707972 3.069852 3.544351 4.241678 3.000530 31 32 33 34 35 31 H 0.000000 32 O 3.113841 0.000000 33 H 2.240953 3.805224 0.000000 34 H 4.724229 5.433564 2.504939 0.000000 35 H 4.953651 4.589532 3.053697 1.762206 0.000000 36 H 5.478763 5.386306 3.795490 2.502042 2.500734 37 H 4.036495 4.709529 2.631896 2.528483 3.086652 38 H 4.299168 3.689459 3.156755 3.082987 2.525536 36 37 38 36 H 0.000000 37 H 1.767145 0.000000 38 H 1.767433 1.776384 0.000000 Stoichiometry C12H22O4 Framework group CI[X(C12H22O4)] Deg. of freedom 54 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041370 -0.184394 -4.017731 2 6 0 -2.038079 -0.154463 -2.486854 3 6 0 -0.640199 -0.120189 -1.860174 4 6 0 -0.689764 -0.037456 -0.331145 5 6 0 0.689764 0.037456 0.331145 6 6 0 0.640199 0.120189 1.860174 7 6 0 2.038079 0.154463 2.486854 8 6 0 2.041370 0.184394 4.017731 9 1 0 3.066566 0.204865 4.402154 10 1 0 1.526980 1.072898 4.398109 11 1 0 1.550805 -0.702888 4.437574 12 1 0 2.585860 -0.727890 2.130787 13 1 0 2.566010 1.033871 2.096538 14 8 0 -0.042800 1.350042 2.209023 15 6 0 -1.166919 1.433985 2.971045 16 6 0 -1.783325 0.159021 3.521105 17 1 0 -2.657805 0.445203 4.105873 18 1 0 -2.096901 -0.518032 2.719041 19 1 0 -1.084433 -0.386148 4.163831 20 8 0 -1.636784 2.527180 3.178367 21 1 0 0.083908 -0.738094 2.252659 22 1 0 1.275788 -0.848243 0.058466 23 1 0 1.234760 0.916945 -0.039021 24 1 0 -1.275788 0.848243 -0.058466 25 1 0 -1.234760 -0.916945 0.039021 26 8 0 0.042800 -1.350042 -2.209023 27 6 0 1.166919 -1.433985 -2.971045 28 6 0 1.783325 -0.159021 -3.521105 29 1 0 2.657805 -0.445203 -4.105873 30 1 0 1.084433 0.386148 -4.163831 31 1 0 2.096901 0.518032 -2.719041 32 8 0 1.636784 -2.527180 -3.178367 33 1 0 -0.083908 0.738094 -2.252659 34 1 0 -2.585860 0.727890 -2.130787 35 1 0 -2.566010 -1.033871 -2.096538 36 1 0 -3.066566 -0.204865 -4.402154 37 1 0 -1.550805 0.702888 -4.437574 38 1 0 -1.526980 -1.072898 -4.398109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7477221 0.2391786 0.1982127 Standard basis: 6-31G(d) (6D, 7F) There are 142 symmetry adapted cartesian basis functions of AG symmetry. There are 142 symmetry adapted cartesian basis functions of AU symmetry. There are 142 symmetry adapted basis functions of AG symmetry. There are 142 symmetry adapted basis functions of AU symmetry. 284 basis functions, 536 primitive gaussians, 284 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.6512957182 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 1.70D-03 NBF= 142 142 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 142 142 Initial guess from the checkpoint file: "/scratch/webmo-13362/385174/Gau-23167.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.449462483 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 284 NOA= 63 NOB= 63 NVA= 221 NVB= 221 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 2.32D-14 1.67D-09 XBig12= 9.39D+01 2.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.32D-14 1.67D-09 XBig12= 1.34D+01 9.27D-01. 60 vectors produced by pass 2 Test12= 2.32D-14 1.67D-09 XBig12= 1.09D+00 1.29D-01. 60 vectors produced by pass 3 Test12= 2.32D-14 1.67D-09 XBig12= 2.94D-02 1.67D-02. 60 vectors produced by pass 4 Test12= 2.32D-14 1.67D-09 XBig12= 2.65D-04 1.48D-03. 56 vectors produced by pass 5 Test12= 2.32D-14 1.67D-09 XBig12= 1.33D-06 9.95D-05. 15 vectors produced by pass 6 Test12= 2.32D-14 1.67D-09 XBig12= 1.92D-09 3.26D-06. 3 vectors produced by pass 7 Test12= 2.32D-14 1.67D-09 XBig12= 2.27D-12 1.68D-07. 2 vectors produced by pass 8 Test12= 2.32D-14 1.67D-09 XBig12= 3.70D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 376 with 60 vectors. Isotropic polarizability for W= 0.000000 137.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18641 -19.18641 -19.12752 -19.12752 -10.31781 Alpha occ. eigenvalues -- -10.31781 -10.25920 -10.25919 -10.20448 -10.20448 Alpha occ. eigenvalues -- -10.19984 -10.19962 -10.19752 -10.19752 -10.18669 Alpha occ. eigenvalues -- -10.18669 -1.09230 -1.09202 -1.01253 -1.01203 Alpha occ. eigenvalues -- -0.82834 -0.80550 -0.76937 -0.75294 -0.75236 Alpha occ. eigenvalues -- -0.72445 -0.67520 -0.62166 -0.61783 -0.61323 Alpha occ. eigenvalues -- -0.57466 -0.56467 -0.50756 -0.50525 -0.49656 Alpha occ. eigenvalues -- -0.47849 -0.46206 -0.45599 -0.45368 -0.44903 Alpha occ. eigenvalues -- -0.44855 -0.44438 -0.43189 -0.42919 -0.41314 Alpha occ. eigenvalues -- -0.41013 -0.40424 -0.39616 -0.39209 -0.37236 Alpha occ. eigenvalues -- -0.37233 -0.36907 -0.36093 -0.35902 -0.35705 Alpha occ. eigenvalues -- -0.35315 -0.33957 -0.33473 -0.33433 -0.29053 Alpha occ. eigenvalues -- -0.28702 -0.26573 -0.26557 Alpha virt. eigenvalues -- 0.01128 0.01191 0.06470 0.06724 0.08843 Alpha virt. eigenvalues -- 0.09268 0.10339 0.10767 0.10979 0.11913 Alpha virt. eigenvalues -- 0.12823 0.13088 0.14137 0.14319 0.15317 Alpha virt. eigenvalues -- 0.15610 0.16702 0.17048 0.17462 0.18013 Alpha virt. eigenvalues -- 0.18207 0.18741 0.18909 0.19727 0.20173 Alpha virt. eigenvalues -- 0.20541 0.20750 0.22108 0.22433 0.22661 Alpha virt. eigenvalues -- 0.23660 0.23808 0.25317 0.28968 0.29067 Alpha virt. eigenvalues -- 0.33266 0.33994 0.34236 0.35042 0.44842 Alpha virt. eigenvalues -- 0.46140 0.46240 0.50553 0.51176 0.52882 Alpha virt. eigenvalues -- 0.53843 0.54243 0.55805 0.56926 0.57313 Alpha virt. eigenvalues -- 0.58461 0.58993 0.59003 0.59516 0.60799 Alpha virt. eigenvalues -- 0.61530 0.63068 0.64640 0.64849 0.66472 Alpha virt. eigenvalues -- 0.66779 0.66895 0.67589 0.68684 0.70160 Alpha virt. eigenvalues -- 0.71935 0.72199 0.74195 0.75543 0.77209 Alpha virt. eigenvalues -- 0.78218 0.80386 0.80963 0.82597 0.83268 Alpha virt. eigenvalues -- 0.83838 0.85401 0.85882 0.86369 0.86375 Alpha virt. eigenvalues -- 0.87571 0.87696 0.87699 0.88103 0.90165 Alpha virt. eigenvalues -- 0.92642 0.93030 0.93726 0.94201 0.94384 Alpha virt. eigenvalues -- 0.94849 0.94851 0.96088 0.97272 0.98067 Alpha virt. eigenvalues -- 0.99052 0.99213 1.00904 1.02098 1.02201 Alpha virt. eigenvalues -- 1.04279 1.05017 1.07572 1.07840 1.09456 Alpha virt. eigenvalues -- 1.09851 1.12009 1.12067 1.13652 1.18360 Alpha virt. eigenvalues -- 1.21698 1.26066 1.28605 1.30531 1.35007 Alpha virt. eigenvalues -- 1.38966 1.40184 1.40670 1.42763 1.42999 Alpha virt. eigenvalues -- 1.43333 1.43738 1.54143 1.54198 1.54499 Alpha virt. eigenvalues -- 1.56577 1.59007 1.62073 1.62324 1.64318 Alpha virt. eigenvalues -- 1.64523 1.69712 1.70354 1.72048 1.74300 Alpha virt. eigenvalues -- 1.75698 1.76539 1.77482 1.78708 1.80917 Alpha virt. eigenvalues -- 1.81239 1.81981 1.83932 1.85813 1.88413 Alpha virt. eigenvalues -- 1.88861 1.89210 1.90880 1.92034 1.93502 Alpha virt. eigenvalues -- 1.93815 1.94578 1.95809 1.96661 1.96795 Alpha virt. eigenvalues -- 1.98365 1.98647 2.00077 2.02231 2.02926 Alpha virt. eigenvalues -- 2.05260 2.07493 2.08403 2.09290 2.11561 Alpha virt. eigenvalues -- 2.12375 2.14416 2.15039 2.19083 2.20276 Alpha virt. eigenvalues -- 2.22622 2.25524 2.26049 2.27237 2.27917 Alpha virt. eigenvalues -- 2.33362 2.33541 2.35432 2.36446 2.39059 Alpha virt. eigenvalues -- 2.40746 2.41940 2.42972 2.43891 2.53766 Alpha virt. eigenvalues -- 2.54659 2.58711 2.58751 2.63363 2.63374 Alpha virt. eigenvalues -- 2.65048 2.65142 2.68955 2.71241 2.72053 Alpha virt. eigenvalues -- 2.75073 2.75138 2.83611 2.86535 2.95745 Alpha virt. eigenvalues -- 2.96517 2.99222 2.99343 3.17610 3.19277 Alpha virt. eigenvalues -- 3.94380 3.96625 4.08102 4.09367 4.17391 Alpha virt. eigenvalues -- 4.18562 4.19137 4.19652 4.25752 4.36750 Alpha virt. eigenvalues -- 4.39514 4.43021 4.47720 4.47831 4.59658 Alpha virt. eigenvalues -- 4.69754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080274 0.361718 -0.034725 0.004252 -0.000127 0.000001 2 C 0.361718 5.033988 0.380919 -0.052986 0.004064 -0.000069 3 C -0.034725 0.380919 4.823823 0.372200 -0.028285 0.002845 4 C 0.004252 -0.052986 0.372200 5.097275 0.351982 -0.028285 5 C -0.000127 0.004064 -0.028285 0.351982 5.097275 0.372200 6 C 0.000001 -0.000069 0.002845 -0.028285 0.372200 4.823823 7 C 0.000000 0.000001 -0.000069 0.004064 -0.052986 0.380919 8 C 0.000000 0.000000 0.000001 -0.000127 0.004252 -0.034725 9 H 0.000000 0.000000 0.000000 0.000001 -0.000105 0.003879 10 H 0.000000 0.000000 0.000000 0.000000 0.000159 -0.007173 11 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.004273 12 H 0.000000 0.000000 -0.000001 -0.000033 -0.000165 -0.034368 13 H 0.000000 0.000000 -0.000001 -0.000003 -0.007090 -0.033937 14 O 0.000000 0.000000 0.000108 -0.000017 -0.053446 0.176445 15 C 0.000000 0.000000 -0.000021 0.000397 0.001069 -0.009471 16 C 0.000000 0.000000 0.000010 -0.001022 -0.000201 -0.004968 17 H 0.000000 0.000000 0.000000 0.000010 -0.000015 0.000657 18 H 0.000000 -0.000001 -0.000010 0.001119 -0.000379 -0.002426 19 H 0.000000 0.000000 0.000000 0.000011 0.000202 -0.002185 20 O 0.000000 0.000000 0.000000 -0.000083 -0.000057 0.003055 21 H 0.000000 0.000000 0.000054 -0.005680 -0.049628 0.357621 22 H -0.000001 0.000188 -0.006271 -0.035540 0.358090 -0.030673 23 H 0.000001 0.000007 -0.003001 -0.040225 0.362795 -0.032349 24 H -0.000041 -0.000118 -0.030673 0.358090 -0.035540 -0.006271 25 H -0.000004 -0.006640 -0.032349 0.362795 -0.040225 -0.003001 26 O -0.000688 -0.050573 0.176445 -0.053446 -0.000017 0.000108 27 C 0.000852 0.000595 -0.009471 0.001069 0.000397 -0.000021 28 C -0.001537 -0.000261 -0.004968 -0.000201 -0.001022 0.000010 29 H 0.000017 -0.000016 0.000657 -0.000015 0.000010 0.000000 30 H 0.001866 -0.000551 -0.002185 0.000202 0.000011 0.000000 31 H 0.000019 0.000207 -0.002426 -0.000379 0.001119 -0.000010 32 O -0.000072 -0.000063 0.003055 -0.000057 -0.000083 0.000000 33 H -0.004822 -0.049829 0.357621 -0.049628 -0.005680 0.000054 34 H -0.034947 0.360209 -0.034368 -0.000165 -0.000033 -0.000001 35 H -0.037331 0.370705 -0.033937 -0.007090 -0.000003 -0.000001 36 H 0.374095 -0.026560 0.003879 -0.000105 0.000001 0.000000 37 H 0.374688 -0.035906 -0.004273 0.000006 0.000000 0.000000 38 H 0.378985 -0.033520 -0.007173 0.000159 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000001 4 C 0.004064 -0.000127 0.000001 0.000000 0.000000 -0.000033 5 C -0.052986 0.004252 -0.000105 0.000159 0.000006 -0.000165 6 C 0.380919 -0.034725 0.003879 -0.007173 -0.004273 -0.034368 7 C 5.033988 0.361718 -0.026560 -0.033520 -0.035906 0.360209 8 C 0.361718 5.080274 0.374095 0.378985 0.374688 -0.034947 9 H -0.026560 0.374095 0.557987 -0.028312 -0.029839 -0.002945 10 H -0.033520 0.378985 -0.028312 0.545958 -0.032352 0.005059 11 H -0.035906 0.374688 -0.029839 -0.032352 0.580086 -0.004142 12 H 0.360209 -0.034947 -0.002945 0.005059 -0.004142 0.597238 13 H 0.370705 -0.037331 -0.002856 -0.003694 0.004990 -0.033468 14 O -0.050573 -0.000688 0.000089 0.005939 -0.000258 0.003381 15 C 0.000595 0.000852 -0.000036 0.002054 0.000008 -0.000010 16 C -0.000261 -0.001537 0.000030 0.000185 -0.000528 0.000028 17 H -0.000016 0.000017 0.000000 -0.000007 0.000007 0.000000 18 H 0.000207 0.000019 -0.000001 0.000012 -0.000014 0.000000 19 H -0.000551 0.001866 -0.000030 0.000099 0.002270 -0.000007 20 O -0.000063 -0.000072 0.000000 -0.000129 0.000000 0.000001 21 H -0.049829 -0.004822 -0.000017 0.000047 0.004600 -0.001132 22 H -0.000118 -0.000041 -0.000002 -0.000002 0.000002 0.002540 23 H -0.006640 -0.000004 0.000001 0.000010 0.000007 0.000087 24 H 0.000188 -0.000001 0.000000 -0.000001 0.000000 -0.000007 25 H 0.000007 0.000001 0.000000 0.000000 -0.000001 0.000002 26 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 3 C -0.000001 0.000108 -0.000021 0.000010 0.000000 -0.000010 4 C -0.000003 -0.000017 0.000397 -0.001022 0.000010 0.001119 5 C -0.007090 -0.053446 0.001069 -0.000201 -0.000015 -0.000379 6 C -0.033937 0.176445 -0.009471 -0.004968 0.000657 -0.002426 7 C 0.370705 -0.050573 0.000595 -0.000261 -0.000016 0.000207 8 C -0.037331 -0.000688 0.000852 -0.001537 0.000017 0.000019 9 H -0.002856 0.000089 -0.000036 0.000030 0.000000 -0.000001 10 H -0.003694 0.005939 0.002054 0.000185 -0.000007 0.000012 11 H 0.004990 -0.000258 0.000008 -0.000528 0.000007 -0.000014 12 H -0.033468 0.003381 -0.000010 0.000028 0.000000 0.000000 13 H 0.580424 -0.000814 -0.000220 0.000034 0.000001 -0.000002 14 O -0.000814 8.331763 0.242357 -0.097775 0.002857 0.002111 15 C -0.000220 0.242357 4.300880 0.310036 -0.021389 -0.018262 16 C 0.000034 -0.097775 0.310036 5.384299 0.356730 0.349384 17 H 0.000001 0.002857 -0.021389 0.356730 0.503439 -0.021057 18 H -0.000002 0.002111 -0.018262 0.349384 -0.021057 0.535387 19 H 0.000001 0.002146 -0.018139 0.349400 -0.020808 -0.028150 20 O -0.000009 -0.082806 0.624880 -0.090954 0.005047 0.001209 21 H 0.006179 -0.034645 -0.015060 0.012570 -0.000053 0.000815 22 H 0.000066 0.003109 -0.000021 0.000030 0.000000 -0.000006 23 H 0.005607 -0.000691 -0.000196 0.000031 0.000001 0.000000 24 H 0.000013 0.007120 0.001901 0.000273 -0.000007 -0.000012 25 H 0.000006 -0.000243 0.000042 -0.000293 0.000003 0.001613 26 O 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000002 0.000003 0.000001 0.000000 0.000000 0.000001 34 H 0.000000 -0.000002 -0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000001 0.000001 -0.000041 2 C 0.000000 0.000000 0.000000 0.000188 0.000007 -0.000118 3 C 0.000000 0.000000 0.000054 -0.006271 -0.003001 -0.030673 4 C 0.000011 -0.000083 -0.005680 -0.035540 -0.040225 0.358090 5 C 0.000202 -0.000057 -0.049628 0.358090 0.362795 -0.035540 6 C -0.002185 0.003055 0.357621 -0.030673 -0.032349 -0.006271 7 C -0.000551 -0.000063 -0.049829 -0.000118 -0.006640 0.000188 8 C 0.001866 -0.000072 -0.004822 -0.000041 -0.000004 -0.000001 9 H -0.000030 0.000000 -0.000017 -0.000002 0.000001 0.000000 10 H 0.000099 -0.000129 0.000047 -0.000002 0.000010 -0.000001 11 H 0.002270 0.000000 0.004600 0.000002 0.000007 0.000000 12 H -0.000007 0.000001 -0.001132 0.002540 0.000087 -0.000007 13 H 0.000001 -0.000009 0.006179 0.000066 0.005607 0.000013 14 O 0.002146 -0.082806 -0.034645 0.003109 -0.000691 0.007120 15 C -0.018139 0.624880 -0.015060 -0.000021 -0.000196 0.001901 16 C 0.349400 -0.090954 0.012570 0.000030 0.000031 0.000273 17 H -0.020808 0.005047 -0.000053 0.000000 0.000001 -0.000007 18 H -0.028150 0.001209 0.000815 -0.000006 0.000000 -0.000012 19 H 0.530632 0.001314 0.000358 -0.000001 -0.000002 0.000007 20 O 0.001314 7.982046 -0.000154 0.000001 -0.000009 -0.000104 21 H 0.000358 -0.000154 0.632489 -0.001266 0.006225 0.000128 22 H -0.000001 0.000001 -0.001266 0.572700 -0.033507 0.005623 23 H -0.000002 -0.000009 0.006225 -0.033507 0.591335 -0.004096 24 H 0.000007 -0.000104 0.000128 0.005623 -0.004096 0.572700 25 H -0.000016 -0.000002 0.004779 -0.004096 0.005413 -0.033507 26 O 0.000000 0.000000 0.000003 0.007120 -0.000243 0.003109 27 C 0.000000 0.000000 0.000001 0.001901 0.000042 -0.000021 28 C 0.000000 0.000000 0.000000 0.000273 -0.000293 0.000030 29 H 0.000000 0.000000 0.000000 -0.000007 0.000003 0.000000 30 H 0.000000 0.000000 0.000000 0.000007 -0.000016 -0.000001 31 H 0.000000 0.000000 0.000001 -0.000012 0.001613 -0.000006 32 O 0.000000 0.000000 0.000000 -0.000104 -0.000002 0.000001 33 H 0.000000 0.000000 0.000003 0.000128 0.004779 -0.001266 34 H 0.000000 0.000000 0.000000 -0.000007 0.000002 0.002540 35 H 0.000000 0.000000 -0.000002 0.000013 0.000006 0.000066 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 37 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000002 38 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000002 25 26 27 28 29 30 1 C -0.000004 -0.000688 0.000852 -0.001537 0.000017 0.001866 2 C -0.006640 -0.050573 0.000595 -0.000261 -0.000016 -0.000551 3 C -0.032349 0.176445 -0.009471 -0.004968 0.000657 -0.002185 4 C 0.362795 -0.053446 0.001069 -0.000201 -0.000015 0.000202 5 C -0.040225 -0.000017 0.000397 -0.001022 0.000010 0.000011 6 C -0.003001 0.000108 -0.000021 0.000010 0.000000 0.000000 7 C 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 -0.000002 -0.000002 0.000000 0.000000 0.000000 13 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 14 O -0.000243 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.000042 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000293 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.001613 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 20 O -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.004779 0.000003 0.000001 0.000000 0.000000 0.000000 22 H -0.004096 0.007120 0.001901 0.000273 -0.000007 0.000007 23 H 0.005413 -0.000243 0.000042 -0.000293 0.000003 -0.000016 24 H -0.033507 0.003109 -0.000021 0.000030 0.000000 -0.000001 25 H 0.591335 -0.000691 -0.000196 0.000031 0.000001 -0.000002 26 O -0.000691 8.331763 0.242357 -0.097775 0.002857 0.002146 27 C -0.000196 0.242357 4.300880 0.310036 -0.021389 -0.018139 28 C 0.000031 -0.097775 0.310036 5.384299 0.356730 0.349400 29 H 0.000001 0.002857 -0.021389 0.356730 0.503439 -0.020808 30 H -0.000002 0.002146 -0.018139 0.349400 -0.020808 0.530632 31 H 0.000000 0.002111 -0.018262 0.349384 -0.021057 -0.028150 32 O -0.000009 -0.082806 0.624880 -0.090954 0.005047 0.001314 33 H 0.006225 -0.034645 -0.015060 0.012570 -0.000053 0.000358 34 H 0.000087 0.003381 -0.000010 0.000028 0.000000 -0.000007 35 H 0.005607 -0.000814 -0.000220 0.000034 0.000001 0.000001 36 H 0.000001 0.000089 -0.000036 0.000030 0.000000 -0.000030 37 H 0.000007 -0.000258 0.000008 -0.000528 0.000007 0.002270 38 H 0.000010 0.005939 0.002054 0.000185 -0.000007 0.000099 31 32 33 34 35 36 1 C 0.000019 -0.000072 -0.004822 -0.034947 -0.037331 0.374095 2 C 0.000207 -0.000063 -0.049829 0.360209 0.370705 -0.026560 3 C -0.002426 0.003055 0.357621 -0.034368 -0.033937 0.003879 4 C -0.000379 -0.000057 -0.049628 -0.000165 -0.007090 -0.000105 5 C 0.001119 -0.000083 -0.005680 -0.000033 -0.000003 0.000001 6 C -0.000010 0.000000 0.000054 -0.000001 -0.000001 0.000000 7 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000000 15 C 0.000000 0.000000 0.000001 -0.000002 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000001 0.000000 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000003 0.000000 -0.000002 0.000000 22 H -0.000012 -0.000104 0.000128 -0.000007 0.000013 0.000000 23 H 0.001613 -0.000002 0.004779 0.000002 0.000006 0.000000 24 H -0.000006 0.000001 -0.001266 0.002540 0.000066 -0.000002 25 H 0.000000 -0.000009 0.006225 0.000087 0.005607 0.000001 26 O 0.002111 -0.082806 -0.034645 0.003381 -0.000814 0.000089 27 C -0.018262 0.624880 -0.015060 -0.000010 -0.000220 -0.000036 28 C 0.349384 -0.090954 0.012570 0.000028 0.000034 0.000030 29 H -0.021057 0.005047 -0.000053 0.000000 0.000001 0.000000 30 H -0.028150 0.001314 0.000358 -0.000007 0.000001 -0.000030 31 H 0.535387 0.001209 0.000815 0.000000 -0.000002 -0.000001 32 O 0.001209 7.982046 -0.000154 0.000001 -0.000009 0.000000 33 H 0.000815 -0.000154 0.632489 -0.001132 0.006179 -0.000017 34 H 0.000000 0.000001 -0.001132 0.597238 -0.033468 -0.002945 35 H -0.000002 -0.000009 0.006179 -0.033468 0.580424 -0.002856 36 H -0.000001 0.000000 -0.000017 -0.002945 -0.002856 0.557987 37 H -0.000014 0.000000 0.004600 -0.004142 0.004990 -0.029839 38 H 0.000012 -0.000129 0.000047 0.005059 -0.003694 -0.028312 37 38 1 C 0.374688 0.378985 2 C -0.035906 -0.033520 3 C -0.004273 -0.007173 4 C 0.000006 0.000159 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 O 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 O 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 -0.000001 23 H -0.000001 0.000000 24 H 0.000002 -0.000002 25 H 0.000007 0.000010 26 O -0.000258 0.005939 27 C 0.000008 0.002054 28 C -0.000528 0.000185 29 H 0.000007 -0.000007 30 H 0.002270 0.000099 31 H -0.000014 0.000012 32 O 0.000000 -0.000129 33 H 0.004600 0.000047 34 H -0.004142 0.005059 35 H 0.004990 -0.003694 36 H -0.029839 -0.028312 37 H 0.580086 -0.032352 38 H -0.032352 0.545958 Mulliken charges: 1 1 C -0.462475 2 C -0.255507 3 C 0.112589 4 C -0.278546 5 C -0.278546 6 C 0.112589 7 C -0.255507 8 C -0.462475 9 H 0.154620 10 H 0.166683 11 H 0.140648 12 H 0.142686 13 H 0.151400 14 O -0.455471 15 C 0.597753 16 C -0.565498 17 H 0.194585 18 H 0.178446 19 H 0.181582 20 O -0.443112 21 H 0.136417 22 H 0.159886 23 H 0.143311 24 H 0.159886 25 H 0.143311 26 O -0.455471 27 C 0.597753 28 C -0.565498 29 H 0.194585 30 H 0.181582 31 H 0.178446 32 O -0.443112 33 H 0.136417 34 H 0.142686 35 H 0.151400 36 H 0.154620 37 H 0.140648 38 H 0.166683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000524 2 C 0.038580 3 C 0.249006 4 C 0.024651 5 C 0.024651 6 C 0.249006 7 C 0.038580 8 C -0.000524 14 O -0.455471 15 C 0.597753 16 C -0.010884 20 O -0.443112 26 O -0.455471 27 C 0.597753 28 C -0.010884 32 O -0.443112 APT charges: 1 1 C 0.058409 2 C 0.065847 3 C 0.535981 4 C 0.023289 5 C 0.023289 6 C 0.535981 7 C 0.065847 8 C 0.058410 9 H -0.028698 10 H -0.001900 11 H -0.026086 12 H -0.036845 13 H -0.028924 14 O -0.920378 15 C 1.205884 16 C -0.078921 17 H 0.030605 18 H 0.018381 19 H 0.021419 20 O -0.744134 21 H -0.057133 22 H -0.009157 23 H -0.027637 24 H -0.009157 25 H -0.027637 26 O -0.920378 27 C 1.205884 28 C -0.078921 29 H 0.030605 30 H 0.021419 31 H 0.018381 32 O -0.744134 33 H -0.057133 34 H -0.036845 35 H -0.028924 36 H -0.028698 37 H -0.026086 38 H -0.001900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001725 2 C 0.000078 3 C 0.478848 4 C -0.013506 5 C -0.013506 6 C 0.478848 7 C 0.000078 8 C 0.001725 14 O -0.920378 15 C 1.205884 16 C -0.008517 20 O -0.744134 26 O -0.920378 27 C 1.205884 28 C -0.008517 32 O -0.744134 Electronic spatial extent (au): = 5578.5963 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= -96.1573 YY= -120.6203 ZZ= -97.5519 XY= 11.0988 XZ= 7.7756 YZ= -23.7466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6192 YY= -15.8438 ZZ= 7.2246 XY= 11.0988 XZ= 7.7756 YZ= -23.7466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1458.0847 YYYY= -967.5513 ZZZZ= -4861.5003 XXXY= 194.6440 XXXZ= -28.8323 YYYX= 254.1610 YYYZ= -730.4321 ZZZX= -10.2579 ZZZY= -734.6462 XXYY= -436.7703 XXZZ= -1052.3804 YYZZ= -1164.4233 XXYZ= -234.9192 YYXZ= 91.9491 ZZXY= 169.0345 N-N= 1.167651295718D+03 E-N=-4.131653209269D+03 KE= 7.642881231001D+02 Symmetry AG KE= 3.837090256157D+02 Symmetry AU KE= 3.805790974843D+02 Exact polarizability: 141.111 -12.941 124.565 -6.164 10.272 147.453 Approx polarizability: 190.361 -21.325 204.008 -16.322 10.356 172.609 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.1747 -5.0851 0.0005 0.0008 0.0013 7.5993 Low frequencies --- 12.6692 30.3216 35.8206 Diagonal vibrational polarizability: 566.1594204 97.0472833 277.6576832 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 12.6692 30.3216 35.6221 Red. masses -- 4.7214 4.8976 4.4478 Frc consts -- 0.0004 0.0027 0.0033 IR Inten -- 4.0436 0.1168 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.04 -0.03 -0.06 -0.10 0.11 -0.02 -0.06 2 6 0.04 0.14 -0.05 -0.06 -0.04 -0.10 0.08 -0.02 -0.06 3 6 0.03 0.07 -0.03 -0.07 -0.01 -0.08 0.06 -0.01 -0.02 4 6 0.03 0.12 -0.04 -0.08 0.01 -0.08 0.01 -0.01 -0.02 5 6 0.03 0.12 -0.04 -0.08 0.01 -0.08 -0.01 0.01 0.02 6 6 0.03 0.07 -0.03 -0.07 -0.01 -0.08 -0.06 0.01 0.02 7 6 0.04 0.14 -0.05 -0.06 -0.04 -0.10 -0.08 0.02 0.06 8 6 0.05 0.08 -0.04 -0.03 -0.06 -0.10 -0.11 0.02 0.06 9 1 0.05 0.15 -0.06 -0.02 -0.07 -0.13 -0.12 0.04 0.08 10 1 -0.01 0.03 0.00 -0.01 -0.06 -0.07 -0.13 0.02 0.05 11 1 0.12 0.03 -0.07 -0.02 -0.07 -0.10 -0.11 0.02 0.05 12 1 0.10 0.20 -0.09 -0.08 -0.04 -0.13 -0.07 0.02 0.08 13 1 -0.03 0.20 -0.02 -0.05 -0.04 -0.10 -0.08 0.02 0.07 14 8 -0.05 0.01 0.01 -0.05 0.00 -0.07 -0.09 0.01 -0.02 15 6 -0.04 -0.10 0.04 0.06 0.02 0.09 0.01 0.03 0.12 16 6 0.07 -0.16 0.02 0.11 0.03 0.18 0.08 0.04 0.23 17 1 0.06 -0.25 0.05 0.19 0.05 0.28 0.14 0.06 0.32 18 1 0.11 -0.17 0.01 0.01 0.03 0.22 0.00 0.01 0.29 19 1 0.13 -0.12 -0.01 0.18 0.03 0.10 0.15 0.07 0.18 20 8 -0.12 -0.14 0.08 0.11 0.03 0.16 0.03 0.03 0.15 21 1 0.10 0.02 -0.06 -0.08 0.00 -0.09 -0.08 0.01 0.00 22 1 0.04 0.14 -0.06 -0.08 0.02 -0.09 0.00 0.01 0.05 23 1 0.01 0.14 -0.01 -0.09 0.02 -0.07 -0.01 0.01 0.03 24 1 0.04 0.14 -0.06 -0.08 0.02 -0.09 0.00 -0.01 -0.05 25 1 0.01 0.14 -0.01 -0.09 0.02 -0.07 0.01 -0.01 -0.03 26 8 -0.05 0.01 0.01 -0.05 0.00 -0.07 0.09 -0.01 0.02 27 6 -0.04 -0.10 0.04 0.06 0.02 0.09 -0.01 -0.03 -0.12 28 6 0.07 -0.16 0.02 0.11 0.03 0.18 -0.08 -0.04 -0.23 29 1 0.06 -0.25 0.05 0.19 0.05 0.28 -0.14 -0.06 -0.32 30 1 0.13 -0.12 -0.01 0.18 0.03 0.10 -0.15 -0.07 -0.18 31 1 0.11 -0.17 0.01 0.01 0.03 0.22 0.00 -0.01 -0.29 32 8 -0.12 -0.14 0.08 0.11 0.03 0.16 -0.03 -0.03 -0.15 33 1 0.10 0.02 -0.06 -0.08 0.00 -0.09 0.08 -0.01 0.00 34 1 0.10 0.20 -0.09 -0.08 -0.04 -0.13 0.07 -0.02 -0.08 35 1 -0.03 0.20 -0.02 -0.05 -0.04 -0.10 0.08 -0.02 -0.07 36 1 0.05 0.15 -0.06 -0.02 -0.07 -0.13 0.12 -0.04 -0.08 37 1 0.12 0.03 -0.07 -0.02 -0.07 -0.10 0.11 -0.02 -0.05 38 1 -0.01 0.03 0.00 -0.01 -0.06 -0.07 0.13 -0.02 -0.05 4 5 6 AU AG AU Frequencies -- 38.9628 51.5842 57.8754 Red. masses -- 3.6099 4.8178 3.5559 Frc consts -- 0.0032 0.0076 0.0070 IR Inten -- 9.8142 0.0000 5.1611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.16 0.00 0.02 -0.11 0.00 0.03 0.20 -0.03 2 6 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.03 3 6 0.01 0.05 -0.02 0.01 -0.03 0.00 -0.01 -0.04 0.00 4 6 0.01 0.14 -0.03 0.00 -0.04 0.00 -0.03 -0.09 0.01 5 6 0.01 0.14 -0.03 0.00 0.04 0.00 -0.03 -0.09 0.01 6 6 0.01 0.05 -0.02 -0.01 0.03 0.00 -0.01 -0.04 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.03 8 6 -0.03 -0.16 0.00 -0.02 0.11 0.00 0.03 0.20 -0.03 9 1 -0.03 -0.22 0.02 -0.02 0.09 0.01 0.04 0.19 -0.06 10 1 -0.01 -0.18 0.06 0.02 0.15 -0.04 0.09 0.27 -0.14 11 1 -0.05 -0.19 -0.09 -0.05 0.15 0.04 0.00 0.28 0.10 12 1 -0.01 -0.01 -0.07 -0.02 0.02 0.05 -0.03 -0.05 0.07 13 1 0.02 0.00 0.08 0.01 0.02 -0.03 0.01 -0.06 -0.14 14 8 0.03 0.04 0.06 -0.01 0.02 0.02 -0.01 -0.03 -0.02 15 6 0.01 0.01 0.02 0.01 0.01 0.05 0.01 -0.02 0.02 16 6 -0.08 -0.03 -0.16 -0.13 -0.02 -0.17 -0.09 -0.03 -0.10 17 1 -0.11 -0.05 -0.18 -0.16 -0.04 -0.22 -0.11 -0.02 -0.14 18 1 -0.06 0.07 -0.25 -0.08 0.10 -0.29 -0.06 0.03 -0.17 19 1 -0.15 -0.12 -0.16 -0.23 -0.14 -0.16 -0.16 -0.10 -0.08 20 8 0.06 0.01 0.13 0.13 0.03 0.25 0.10 0.00 0.14 21 1 -0.01 0.03 -0.08 0.00 0.02 0.00 0.00 -0.03 0.05 22 1 0.02 0.16 -0.07 0.05 0.07 0.00 -0.04 -0.10 0.03 23 1 0.00 0.16 0.02 -0.05 0.07 0.01 -0.03 -0.10 -0.02 24 1 0.02 0.16 -0.07 -0.05 -0.07 0.00 -0.04 -0.10 0.03 25 1 0.00 0.16 0.02 0.05 -0.07 -0.01 -0.03 -0.10 -0.02 26 8 0.03 0.04 0.06 0.01 -0.02 -0.02 -0.01 -0.03 -0.02 27 6 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.01 -0.02 0.02 28 6 -0.08 -0.03 -0.16 0.13 0.02 0.17 -0.09 -0.03 -0.10 29 1 -0.11 -0.05 -0.18 0.16 0.04 0.22 -0.11 -0.02 -0.14 30 1 -0.15 -0.12 -0.16 0.23 0.14 0.16 -0.16 -0.10 -0.08 31 1 -0.06 0.07 -0.25 0.08 -0.10 0.29 -0.06 0.03 -0.17 32 8 0.06 0.01 0.13 -0.13 -0.03 -0.25 0.10 0.00 0.14 33 1 -0.01 0.03 -0.08 0.00 -0.02 0.00 0.00 -0.03 0.05 34 1 -0.01 -0.01 -0.07 0.02 -0.02 -0.05 -0.03 -0.05 0.07 35 1 0.02 0.00 0.08 -0.01 -0.02 0.03 0.01 -0.06 -0.14 36 1 -0.03 -0.22 0.02 0.02 -0.09 -0.01 0.04 0.19 -0.06 37 1 -0.05 -0.19 -0.09 0.05 -0.15 -0.04 0.00 0.28 0.10 38 1 -0.01 -0.18 0.06 -0.02 -0.15 0.04 0.09 0.27 -0.14 7 8 9 AG AU AU Frequencies -- 89.5218 90.1076 119.1834 Red. masses -- 2.1983 3.7606 1.9248 Frc consts -- 0.0104 0.0180 0.0161 IR Inten -- 0.0000 0.6338 0.1518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.01 0.21 -0.04 -0.10 0.04 -0.07 0.00 2 6 -0.01 -0.11 0.01 0.04 -0.04 -0.10 0.01 0.12 0.00 3 6 -0.01 -0.07 0.01 -0.03 0.00 0.04 0.01 0.00 0.02 4 6 0.00 -0.07 0.01 -0.13 0.01 0.04 -0.01 -0.10 0.02 5 6 0.00 0.07 -0.01 -0.13 0.01 0.04 -0.01 -0.10 0.02 6 6 0.01 0.07 -0.01 -0.03 0.00 0.04 0.01 0.00 0.02 7 6 0.01 0.11 -0.01 0.04 -0.04 -0.10 0.01 0.12 0.00 8 6 0.00 -0.15 -0.01 0.21 -0.04 -0.10 0.04 -0.07 0.00 9 1 0.00 -0.08 0.00 0.26 -0.05 -0.22 0.04 0.10 -0.01 10 1 -0.12 -0.28 0.15 0.27 -0.03 -0.05 -0.14 -0.22 0.13 11 1 0.11 -0.29 -0.17 0.25 -0.02 -0.04 0.23 -0.22 -0.10 12 1 0.10 0.22 -0.15 -0.03 -0.05 -0.16 0.14 0.25 -0.12 13 1 -0.08 0.22 0.13 0.01 -0.05 -0.16 -0.13 0.25 0.09 14 8 -0.01 0.06 0.00 0.03 0.01 0.12 -0.04 -0.01 -0.05 15 6 -0.01 0.04 0.00 -0.03 0.02 0.02 -0.01 0.01 -0.01 16 6 0.00 0.02 -0.03 -0.05 0.03 0.02 -0.03 0.02 -0.02 17 1 -0.01 0.00 -0.03 -0.06 0.04 0.00 -0.05 0.02 -0.04 18 1 0.01 0.03 -0.04 -0.04 0.02 0.02 0.00 0.01 -0.02 19 1 0.00 0.02 -0.03 -0.07 0.03 0.04 -0.05 0.03 0.01 20 8 -0.01 0.03 0.03 -0.06 0.02 -0.04 0.03 0.02 0.03 21 1 0.04 0.06 -0.01 -0.01 0.00 0.09 0.05 0.00 0.08 22 1 0.08 0.12 -0.01 -0.14 0.01 0.01 -0.02 -0.13 0.08 23 1 -0.08 0.11 -0.02 -0.14 0.01 0.03 0.01 -0.13 -0.03 24 1 -0.08 -0.12 0.01 -0.14 0.01 0.01 -0.02 -0.13 0.08 25 1 0.08 -0.11 0.02 -0.14 0.01 0.03 0.01 -0.13 -0.03 26 8 0.01 -0.06 0.00 0.03 0.01 0.12 -0.04 -0.01 -0.05 27 6 0.01 -0.04 0.00 -0.03 0.02 0.02 -0.01 0.01 -0.01 28 6 0.00 -0.02 0.03 -0.05 0.03 0.02 -0.03 0.02 -0.02 29 1 0.01 0.00 0.03 -0.06 0.04 0.00 -0.05 0.02 -0.04 30 1 0.00 -0.02 0.03 -0.07 0.03 0.04 -0.05 0.03 0.01 31 1 -0.01 -0.03 0.04 -0.04 0.02 0.02 0.00 0.01 -0.02 32 8 0.01 -0.03 -0.03 -0.06 0.02 -0.04 0.03 0.02 0.03 33 1 -0.04 -0.06 0.01 -0.01 0.00 0.09 0.05 0.00 0.08 34 1 -0.10 -0.22 0.15 -0.03 -0.05 -0.16 0.14 0.25 -0.12 35 1 0.08 -0.22 -0.13 0.01 -0.05 -0.16 -0.13 0.25 0.09 36 1 0.00 0.08 0.00 0.26 -0.05 -0.22 0.04 0.10 -0.01 37 1 -0.11 0.29 0.17 0.25 -0.02 -0.04 0.23 -0.22 -0.10 38 1 0.12 0.28 -0.15 0.27 -0.03 -0.05 -0.14 -0.22 0.13 10 11 12 AG AG AG Frequencies -- 140.7982 156.2523 207.9913 Red. masses -- 2.0637 3.4183 1.0464 Frc consts -- 0.0241 0.0492 0.0267 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.18 0.01 0.04 0.00 0.00 -0.01 2 6 0.00 -0.07 0.00 0.02 0.01 0.04 -0.01 0.00 -0.01 3 6 0.00 0.04 0.01 0.07 0.03 -0.06 -0.01 -0.01 -0.01 4 6 -0.01 0.15 0.00 0.03 0.04 -0.05 0.00 0.01 -0.01 5 6 0.01 -0.15 0.00 -0.03 -0.04 0.05 0.00 -0.01 0.01 6 6 0.00 -0.04 -0.01 -0.07 -0.03 0.06 0.01 0.01 0.01 7 6 0.00 0.07 0.00 -0.02 -0.01 -0.04 0.01 0.00 0.01 8 6 -0.01 0.00 0.00 0.18 -0.01 -0.04 0.00 0.00 0.01 9 1 -0.02 0.16 0.00 0.24 0.05 -0.19 0.00 -0.04 0.02 10 1 -0.16 -0.10 0.04 0.18 -0.05 0.03 0.03 0.01 0.01 11 1 0.14 -0.10 -0.05 0.30 -0.05 0.03 -0.03 0.01 0.01 12 1 0.10 0.15 -0.04 -0.03 0.01 -0.11 0.00 0.00 0.01 13 1 -0.10 0.15 0.04 -0.08 0.01 -0.09 0.01 0.00 0.02 14 8 -0.04 -0.04 -0.09 -0.06 -0.03 0.08 0.01 0.01 0.02 15 6 0.01 -0.02 -0.03 -0.08 0.02 0.05 0.00 0.00 0.00 16 6 0.00 -0.01 -0.02 -0.14 0.06 0.07 0.01 0.00 0.01 17 1 -0.01 0.00 -0.04 -0.13 0.11 0.06 -0.21 -0.03 -0.30 18 1 0.01 -0.02 -0.02 -0.16 0.06 0.08 0.36 -0.21 0.05 19 1 -0.01 0.00 0.00 -0.17 0.04 0.09 -0.09 0.25 0.33 20 8 0.05 -0.01 0.01 -0.04 0.04 0.02 0.00 0.00 0.01 21 1 0.03 -0.03 0.05 -0.05 -0.03 0.08 0.01 0.01 0.03 22 1 -0.21 -0.31 0.07 -0.06 -0.07 0.09 -0.01 -0.02 0.02 23 1 0.22 -0.31 -0.06 0.05 -0.07 0.08 0.02 -0.02 0.00 24 1 0.21 0.31 -0.07 0.06 0.07 -0.09 0.01 0.02 -0.02 25 1 -0.22 0.31 0.06 -0.05 0.07 -0.08 -0.02 0.02 0.00 26 8 0.04 0.04 0.09 0.06 0.03 -0.08 -0.01 -0.01 -0.02 27 6 -0.01 0.02 0.03 0.08 -0.02 -0.05 0.00 0.00 0.00 28 6 0.00 0.01 0.02 0.14 -0.06 -0.07 -0.01 0.00 -0.01 29 1 0.01 0.00 0.04 0.13 -0.11 -0.06 0.21 0.03 0.30 30 1 0.01 0.00 0.00 0.17 -0.04 -0.09 0.09 -0.25 -0.33 31 1 -0.01 0.02 0.02 0.16 -0.06 -0.08 -0.36 0.21 -0.05 32 8 -0.05 0.01 -0.01 0.04 -0.04 -0.02 0.00 0.00 -0.01 33 1 -0.03 0.03 -0.05 0.05 0.03 -0.08 -0.01 -0.01 -0.03 34 1 -0.10 -0.15 0.04 0.03 -0.01 0.11 0.00 0.00 -0.01 35 1 0.10 -0.15 -0.04 0.08 -0.01 0.09 -0.01 0.00 -0.02 36 1 0.02 -0.16 0.00 -0.24 -0.05 0.19 0.00 0.04 -0.02 37 1 -0.14 0.10 0.05 -0.30 0.05 -0.03 0.03 -0.01 -0.01 38 1 0.16 0.10 -0.04 -0.18 0.05 -0.03 -0.03 -0.01 -0.01 13 14 15 AU AG AU Frequencies -- 208.5936 222.8435 231.8492 Red. masses -- 1.0374 1.7524 2.0790 Frc consts -- 0.0266 0.0513 0.0658 IR Inten -- 0.2565 0.0000 1.9324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 -0.04 -0.03 0.00 0.03 -0.01 2 6 0.00 0.00 -0.01 -0.03 -0.01 -0.03 0.01 -0.01 -0.01 3 6 0.00 0.01 0.00 -0.03 0.05 -0.01 0.01 -0.05 -0.02 4 6 -0.01 -0.01 0.00 -0.01 -0.05 0.00 0.05 0.09 -0.03 5 6 -0.01 -0.01 0.00 0.01 0.05 0.00 0.05 0.09 -0.03 6 6 0.00 0.01 0.00 0.03 -0.05 0.01 0.01 -0.05 -0.02 7 6 0.00 0.00 -0.01 0.03 0.01 0.03 0.01 -0.01 -0.01 8 6 -0.01 -0.01 -0.01 -0.03 0.04 0.03 0.00 0.03 -0.01 9 1 -0.01 -0.08 0.01 -0.05 0.39 0.06 -0.01 0.34 -0.01 10 1 0.04 0.02 -0.01 -0.33 -0.12 0.00 -0.25 -0.10 -0.04 11 1 -0.07 0.02 -0.02 0.25 -0.12 0.03 0.25 -0.09 0.02 12 1 -0.01 -0.01 0.00 0.11 0.06 0.05 0.05 0.01 0.01 13 1 0.01 -0.01 0.00 -0.04 0.06 0.04 -0.03 0.01 -0.02 14 8 0.00 0.01 0.00 0.04 -0.07 0.06 -0.01 -0.09 0.03 15 6 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 -0.03 0.01 16 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.09 0.03 0.06 17 1 -0.20 -0.04 -0.30 -0.05 0.06 -0.01 -0.14 0.09 -0.04 18 1 0.37 -0.22 0.05 -0.03 0.00 0.04 -0.01 -0.04 0.09 19 1 -0.07 0.25 0.31 -0.07 0.02 0.07 -0.14 0.09 0.17 20 8 0.00 0.00 0.01 0.05 0.01 -0.04 0.05 0.01 -0.03 21 1 0.00 0.01 0.02 0.05 -0.08 -0.01 0.02 -0.10 -0.09 22 1 -0.02 -0.01 0.00 0.10 0.13 -0.08 0.09 0.15 -0.11 23 1 -0.01 -0.01 -0.01 -0.10 0.13 0.06 0.01 0.16 0.07 24 1 -0.02 -0.01 0.00 -0.10 -0.13 0.08 0.09 0.15 -0.11 25 1 -0.01 -0.01 -0.01 0.10 -0.13 -0.06 0.01 0.16 0.07 26 8 0.00 0.01 0.00 -0.04 0.07 -0.06 -0.01 -0.09 0.03 27 6 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.02 -0.03 0.01 28 6 0.02 0.00 0.00 0.04 -0.02 -0.03 -0.09 0.03 0.06 29 1 -0.20 -0.04 -0.30 0.05 -0.06 0.01 -0.14 0.09 -0.04 30 1 -0.07 0.25 0.31 0.07 -0.02 -0.07 -0.14 0.09 0.17 31 1 0.37 -0.22 0.05 0.03 0.00 -0.04 -0.01 -0.04 0.09 32 8 0.00 0.00 0.01 -0.05 -0.01 0.04 0.05 0.01 -0.03 33 1 0.00 0.01 0.02 -0.05 0.08 0.01 0.02 -0.10 -0.09 34 1 -0.01 -0.01 0.00 -0.11 -0.06 -0.05 0.05 0.01 0.01 35 1 0.01 -0.01 0.00 0.04 -0.06 -0.04 -0.03 0.01 -0.02 36 1 -0.01 -0.08 0.01 0.05 -0.39 -0.06 -0.01 0.34 -0.01 37 1 -0.07 0.02 -0.02 -0.25 0.12 -0.03 0.25 -0.09 0.02 38 1 0.04 0.02 -0.01 0.33 0.12 0.00 -0.25 -0.10 -0.04 16 17 18 AG AU AG Frequencies -- 232.0229 247.4180 263.7253 Red. masses -- 3.7200 1.7636 1.6287 Frc consts -- 0.1180 0.0636 0.0667 IR Inten -- 0.0000 3.0264 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.13 0.06 -0.02 0.01 -0.02 0.00 0.02 2 6 -0.04 -0.03 -0.12 0.01 0.03 0.01 0.05 0.09 0.01 3 6 -0.03 -0.05 -0.09 0.02 0.00 -0.01 0.05 -0.02 0.01 4 6 0.00 0.08 -0.06 0.08 0.02 -0.01 0.01 -0.01 -0.01 5 6 0.00 -0.08 0.06 0.08 0.02 -0.01 -0.01 0.01 0.01 6 6 0.03 0.05 0.09 0.02 0.00 -0.01 -0.05 0.02 -0.01 7 6 0.04 0.03 0.12 0.01 0.03 0.01 -0.05 -0.09 -0.01 8 6 0.03 0.01 0.13 0.06 -0.02 0.01 0.02 0.00 -0.02 9 1 0.03 0.08 0.12 0.08 -0.40 -0.02 0.04 0.36 -0.08 10 1 -0.03 -0.03 0.14 0.38 0.14 0.06 -0.24 -0.14 -0.04 11 1 0.10 -0.03 0.12 -0.23 0.13 -0.01 0.34 -0.13 0.07 12 1 0.05 0.04 0.12 0.02 0.05 -0.02 -0.14 -0.16 0.02 13 1 0.04 0.04 0.14 0.00 0.04 0.02 0.03 -0.16 -0.07 14 8 0.11 0.09 0.14 -0.07 -0.04 -0.05 -0.01 0.06 -0.04 15 6 0.03 0.03 0.04 -0.04 -0.01 0.00 0.00 0.02 -0.02 16 6 0.05 -0.02 -0.03 -0.07 0.02 0.04 0.06 -0.01 -0.04 17 1 0.11 -0.06 0.07 -0.06 0.07 0.04 0.03 -0.07 -0.06 18 1 -0.04 0.09 -0.08 -0.10 0.01 0.06 0.12 -0.03 -0.05 19 1 0.08 -0.12 -0.15 -0.08 0.02 0.05 0.07 0.03 -0.02 20 8 -0.06 -0.01 0.01 0.01 0.01 0.00 -0.03 0.00 0.03 21 1 0.01 0.09 0.14 0.04 -0.03 -0.04 -0.10 0.05 -0.03 22 1 -0.14 -0.21 0.18 0.10 0.03 -0.01 0.01 0.02 0.02 23 1 0.18 -0.22 -0.02 0.08 0.03 0.02 -0.01 0.02 0.01 24 1 0.14 0.21 -0.18 0.10 0.03 -0.01 -0.01 -0.02 -0.02 25 1 -0.18 0.22 0.02 0.08 0.03 0.02 0.01 -0.02 -0.01 26 8 -0.11 -0.09 -0.14 -0.07 -0.04 -0.05 0.01 -0.06 0.04 27 6 -0.03 -0.03 -0.04 -0.04 -0.01 0.00 0.00 -0.02 0.02 28 6 -0.05 0.02 0.03 -0.07 0.02 0.04 -0.06 0.01 0.04 29 1 -0.11 0.06 -0.07 -0.06 0.07 0.04 -0.03 0.07 0.06 30 1 -0.08 0.12 0.15 -0.08 0.02 0.05 -0.07 -0.03 0.02 31 1 0.04 -0.09 0.08 -0.10 0.01 0.06 -0.12 0.03 0.05 32 8 0.06 0.01 -0.01 0.01 0.01 0.00 0.03 0.00 -0.03 33 1 -0.01 -0.09 -0.14 0.04 -0.03 -0.04 0.10 -0.05 0.03 34 1 -0.05 -0.04 -0.12 0.02 0.05 -0.02 0.14 0.16 -0.02 35 1 -0.04 -0.04 -0.14 0.00 0.04 0.02 -0.03 0.16 0.07 36 1 -0.03 -0.08 -0.12 0.08 -0.40 -0.02 -0.04 -0.36 0.08 37 1 -0.10 0.03 -0.12 -0.23 0.13 -0.01 -0.34 0.13 -0.07 38 1 0.03 0.03 -0.14 0.38 0.14 0.06 0.24 0.14 0.04 19 20 21 AU AG AU Frequencies -- 276.0519 309.8407 369.0392 Red. masses -- 2.5184 3.3682 3.0900 Frc consts -- 0.1131 0.1905 0.2479 IR Inten -- 2.0555 0.0000 0.4141 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.06 0.14 -0.01 0.17 -0.05 -0.01 -0.08 2 6 -0.05 -0.10 0.05 -0.01 0.00 0.14 0.06 -0.05 -0.06 3 6 -0.04 0.02 0.00 0.01 -0.02 0.03 0.05 0.06 -0.03 4 6 0.07 0.02 0.00 0.02 0.05 0.00 0.15 -0.09 -0.03 5 6 0.07 0.02 0.00 -0.02 -0.05 0.00 0.15 -0.09 -0.03 6 6 -0.04 0.02 0.00 -0.01 0.02 -0.03 0.05 0.06 -0.03 7 6 -0.05 -0.10 0.05 0.01 0.00 -0.14 0.06 -0.05 -0.06 8 6 0.12 -0.01 0.06 -0.14 0.01 -0.17 -0.05 -0.01 -0.08 9 1 0.17 0.23 -0.10 -0.21 0.09 0.00 -0.09 0.10 0.03 10 1 0.00 -0.09 0.08 -0.28 -0.03 -0.26 -0.17 -0.05 -0.16 11 1 0.37 -0.09 0.19 -0.14 -0.03 -0.24 -0.01 -0.04 -0.12 12 1 -0.17 -0.18 0.07 0.00 -0.02 -0.13 -0.05 -0.13 -0.02 13 1 0.05 -0.19 -0.02 0.01 -0.01 -0.14 0.17 -0.13 -0.09 14 8 -0.07 0.04 -0.10 0.07 0.03 0.12 0.02 0.06 0.04 15 6 -0.03 0.03 -0.02 0.00 0.01 0.04 -0.03 0.02 0.03 16 6 0.03 0.00 -0.03 -0.03 0.01 0.03 -0.08 0.04 0.05 17 1 0.00 -0.05 -0.05 -0.03 0.03 0.02 -0.07 0.12 0.03 18 1 0.08 -0.03 -0.03 -0.03 0.02 0.02 -0.11 0.04 0.07 19 1 0.05 0.04 -0.01 -0.05 0.00 0.04 -0.12 0.02 0.08 20 8 -0.04 0.01 0.04 -0.05 0.00 0.02 -0.09 -0.01 0.06 21 1 -0.11 0.04 -0.05 0.01 0.03 0.01 0.03 0.08 -0.01 22 1 0.08 0.02 0.03 -0.11 -0.14 0.09 0.09 -0.18 0.15 23 1 0.08 0.02 0.03 0.10 -0.15 -0.07 0.25 -0.20 -0.12 24 1 0.08 0.02 0.03 0.11 0.14 -0.09 0.09 -0.18 0.15 25 1 0.08 0.02 0.03 -0.10 0.15 0.07 0.25 -0.20 -0.12 26 8 -0.07 0.04 -0.10 -0.07 -0.03 -0.12 0.02 0.06 0.04 27 6 -0.03 0.03 -0.02 0.00 -0.01 -0.04 -0.03 0.02 0.03 28 6 0.03 0.00 -0.03 0.03 -0.01 -0.03 -0.08 0.04 0.05 29 1 0.00 -0.05 -0.05 0.03 -0.03 -0.02 -0.07 0.12 0.03 30 1 0.05 0.04 -0.01 0.05 0.00 -0.04 -0.12 0.02 0.08 31 1 0.08 -0.03 -0.03 0.03 -0.02 -0.02 -0.11 0.04 0.07 32 8 -0.04 0.01 0.04 0.05 0.00 -0.02 -0.09 -0.01 0.06 33 1 -0.11 0.04 -0.05 -0.01 -0.03 -0.01 0.03 0.08 -0.01 34 1 -0.17 -0.18 0.07 0.00 0.02 0.13 -0.05 -0.13 -0.02 35 1 0.05 -0.19 -0.02 -0.01 0.01 0.14 0.17 -0.13 -0.09 36 1 0.17 0.23 -0.10 0.21 -0.09 0.00 -0.09 0.10 0.03 37 1 0.37 -0.09 0.19 0.14 0.03 0.24 -0.01 -0.04 -0.12 38 1 0.00 -0.09 0.08 0.28 0.03 0.26 -0.17 -0.05 -0.16 22 23 24 AG AU AU Frequencies -- 410.1140 458.9092 480.5643 Red. masses -- 2.8001 3.1248 2.9871 Frc consts -- 0.2775 0.3877 0.4064 IR Inten -- 0.0000 1.9717 9.9508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.02 -0.01 0.06 -0.03 -0.02 -0.05 2 6 -0.12 0.05 -0.03 0.08 -0.01 0.04 0.15 -0.04 -0.03 3 6 -0.11 -0.08 0.04 0.06 0.08 -0.01 0.07 -0.01 0.08 4 6 -0.04 0.01 0.06 -0.13 0.02 -0.01 -0.04 0.04 0.11 5 6 0.04 -0.01 -0.06 -0.13 0.02 -0.01 -0.04 0.04 0.11 6 6 0.11 0.08 -0.04 0.06 0.08 -0.01 0.07 -0.01 0.08 7 6 0.12 -0.05 0.03 0.08 -0.01 0.04 0.15 -0.04 -0.03 8 6 0.01 -0.01 0.04 0.02 -0.01 0.06 -0.03 -0.02 -0.05 9 1 -0.02 0.09 0.12 0.00 0.03 0.11 -0.11 0.02 0.17 10 1 -0.10 -0.05 -0.03 -0.03 -0.03 0.04 -0.15 -0.03 -0.17 11 1 0.05 -0.04 0.01 0.03 -0.03 0.03 -0.10 -0.02 -0.16 12 1 -0.03 -0.17 0.10 -0.01 -0.09 0.08 0.01 -0.14 0.01 13 1 0.31 -0.17 0.02 0.21 -0.08 0.05 0.26 -0.12 -0.08 14 8 -0.01 0.05 -0.07 0.03 0.06 -0.10 -0.10 -0.04 -0.07 15 6 -0.01 -0.03 -0.01 0.05 -0.07 -0.05 -0.05 0.04 0.01 16 6 -0.11 0.04 0.07 -0.09 0.02 0.06 0.03 0.00 -0.03 17 1 -0.07 0.22 0.03 -0.03 0.30 0.01 0.02 -0.14 0.03 18 1 -0.19 0.01 0.13 -0.23 -0.03 0.15 0.08 0.03 -0.08 19 1 -0.18 0.01 0.12 -0.21 -0.03 0.15 0.10 0.01 -0.09 20 8 -0.05 -0.05 0.04 0.01 -0.10 0.01 -0.01 0.06 0.01 21 1 0.10 0.09 -0.03 0.05 0.12 0.07 0.18 -0.04 0.16 22 1 -0.04 -0.06 -0.03 -0.16 0.02 -0.08 0.02 0.11 0.00 23 1 0.06 -0.07 -0.18 -0.17 0.02 -0.09 -0.13 0.11 0.16 24 1 0.04 0.06 0.03 -0.16 0.02 -0.08 0.02 0.11 0.00 25 1 -0.06 0.07 0.18 -0.17 0.02 -0.09 -0.13 0.11 0.16 26 8 0.01 -0.05 0.07 0.03 0.06 -0.10 -0.10 -0.04 -0.07 27 6 0.01 0.03 0.01 0.05 -0.07 -0.05 -0.05 0.04 0.01 28 6 0.11 -0.04 -0.07 -0.09 0.02 0.06 0.03 0.00 -0.03 29 1 0.07 -0.22 -0.03 -0.03 0.30 0.01 0.02 -0.14 0.03 30 1 0.18 -0.01 -0.12 -0.21 -0.03 0.15 0.10 0.01 -0.09 31 1 0.19 -0.01 -0.13 -0.23 -0.03 0.15 0.08 0.03 -0.08 32 8 0.05 0.05 -0.04 0.01 -0.10 0.01 -0.01 0.06 0.01 33 1 -0.10 -0.09 0.03 0.05 0.12 0.07 0.18 -0.04 0.16 34 1 0.03 0.17 -0.10 -0.01 -0.09 0.08 0.01 -0.14 0.01 35 1 -0.31 0.17 -0.02 0.21 -0.08 0.05 0.26 -0.12 -0.08 36 1 0.02 -0.09 -0.12 0.00 0.03 0.11 -0.11 0.02 0.17 37 1 -0.05 0.04 -0.01 0.03 -0.03 0.03 -0.10 -0.02 -0.16 38 1 0.10 0.05 0.03 -0.03 -0.03 0.04 -0.15 -0.03 -0.17 25 26 27 AG AU AG Frequencies -- 491.6771 529.1861 565.3334 Red. masses -- 3.2779 3.5980 3.5415 Frc consts -- 0.4669 0.5937 0.6669 IR Inten -- 0.0000 8.7559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 0.00 -0.11 0.00 0.00 0.01 2 6 -0.14 0.03 0.00 -0.09 0.01 -0.05 -0.03 0.01 0.00 3 6 -0.08 0.05 -0.01 -0.08 0.03 0.11 -0.01 0.15 -0.03 4 6 -0.02 0.02 0.01 0.08 0.05 0.18 0.01 0.02 -0.03 5 6 0.02 -0.02 -0.01 0.08 0.05 0.18 -0.01 -0.02 0.03 6 6 0.08 -0.05 0.01 -0.08 0.03 0.11 0.01 -0.15 0.03 7 6 0.14 -0.03 0.00 -0.09 0.01 -0.05 0.03 -0.01 0.00 8 6 0.00 -0.01 0.00 -0.03 0.00 -0.11 0.00 0.00 -0.01 9 1 -0.06 0.02 0.16 -0.03 -0.02 -0.12 -0.02 -0.01 0.03 10 1 -0.08 -0.01 -0.10 -0.02 -0.01 -0.08 0.00 0.03 -0.06 11 1 -0.06 -0.01 -0.06 -0.04 -0.01 -0.12 -0.05 0.03 -0.01 12 1 0.07 -0.09 0.05 -0.13 0.02 -0.12 0.19 0.10 -0.03 13 1 0.21 -0.08 -0.01 -0.15 0.02 -0.11 -0.16 0.11 0.01 14 8 -0.10 -0.08 0.02 0.02 0.05 -0.06 0.04 -0.01 -0.08 15 6 -0.10 0.09 0.05 0.07 -0.06 -0.04 0.12 0.05 0.05 16 6 0.06 0.00 -0.04 -0.02 -0.03 0.01 0.04 0.13 -0.03 17 1 0.01 -0.30 0.03 0.01 0.15 -0.03 -0.01 0.24 -0.16 18 1 0.21 0.07 -0.15 -0.11 -0.05 0.07 0.04 0.24 -0.13 19 1 0.21 0.05 -0.16 -0.11 -0.07 0.08 -0.16 -0.03 0.04 20 8 -0.05 0.12 0.03 0.06 -0.07 -0.04 -0.15 -0.06 0.06 21 1 0.19 -0.12 0.01 -0.14 0.08 0.14 -0.02 -0.10 0.10 22 1 -0.01 -0.02 -0.05 0.14 0.09 0.19 0.08 0.09 -0.14 23 1 0.02 -0.02 -0.02 0.08 0.10 0.30 -0.09 0.11 0.22 24 1 0.01 0.02 0.05 0.14 0.09 0.19 -0.08 -0.09 0.14 25 1 -0.02 0.02 0.02 0.08 0.10 0.30 0.09 -0.11 -0.22 26 8 0.10 0.08 -0.02 0.02 0.05 -0.06 -0.04 0.01 0.08 27 6 0.10 -0.09 -0.05 0.07 -0.06 -0.04 -0.12 -0.05 -0.05 28 6 -0.06 0.00 0.04 -0.02 -0.03 0.01 -0.04 -0.13 0.03 29 1 -0.01 0.30 -0.03 0.01 0.15 -0.03 0.01 -0.24 0.16 30 1 -0.21 -0.05 0.16 -0.11 -0.07 0.08 0.16 0.03 -0.04 31 1 -0.21 -0.07 0.15 -0.11 -0.05 0.07 -0.04 -0.24 0.13 32 8 0.05 -0.12 -0.03 0.06 -0.07 -0.04 0.15 0.06 -0.06 33 1 -0.19 0.12 -0.01 -0.14 0.08 0.14 0.02 0.10 -0.10 34 1 -0.07 0.09 -0.05 -0.13 0.02 -0.12 -0.19 -0.10 0.03 35 1 -0.21 0.08 0.01 -0.15 0.02 -0.11 0.16 -0.11 -0.01 36 1 0.06 -0.02 -0.16 -0.03 -0.02 -0.12 0.02 0.01 -0.03 37 1 0.06 0.01 0.06 -0.04 -0.01 -0.12 0.05 -0.03 0.01 38 1 0.08 0.01 0.10 -0.02 -0.01 -0.08 0.00 -0.03 0.06 28 29 30 AU AG AU Frequencies -- 569.1584 569.4282 570.1618 Red. masses -- 3.3204 2.8833 2.6823 Frc consts -- 0.6337 0.5508 0.5138 IR Inten -- 29.8837 0.0000 12.7351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 3 6 -0.01 0.15 -0.01 -0.01 0.07 0.03 0.00 0.05 -0.01 4 6 0.00 0.00 -0.01 -0.01 0.01 0.04 0.00 0.00 -0.02 5 6 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.00 0.00 -0.02 6 6 -0.01 0.15 -0.01 0.01 -0.07 -0.03 0.00 0.05 -0.01 7 6 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 8 6 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.04 0.03 0.02 0.00 0.00 -0.01 0.02 11 1 0.03 -0.03 -0.02 0.00 0.02 0.05 0.02 -0.01 0.00 12 1 -0.19 -0.12 0.04 0.10 0.07 -0.01 -0.06 -0.04 0.02 13 1 0.19 -0.12 -0.02 -0.11 0.06 0.03 0.06 -0.04 -0.01 14 8 -0.05 0.02 0.06 0.06 -0.01 0.04 -0.05 0.00 -0.03 15 6 -0.10 -0.05 -0.03 -0.11 0.01 -0.19 0.11 0.01 0.20 16 6 -0.04 -0.13 0.03 0.01 0.06 -0.02 0.00 -0.04 0.02 17 1 0.00 -0.23 0.14 0.16 0.10 0.17 -0.16 -0.10 -0.19 18 1 -0.03 -0.21 0.10 -0.12 -0.21 0.25 0.14 0.24 -0.28 19 1 0.12 0.00 -0.03 0.26 0.33 -0.06 -0.27 -0.32 0.06 20 8 0.15 0.06 -0.07 -0.02 -0.01 0.11 -0.01 0.01 -0.10 21 1 0.03 0.11 -0.03 -0.02 -0.06 -0.07 0.01 0.03 -0.02 22 1 -0.14 -0.14 0.16 0.01 0.00 -0.09 -0.04 -0.04 0.04 23 1 0.14 -0.16 -0.17 -0.01 0.01 -0.02 0.04 -0.05 -0.07 24 1 -0.14 -0.14 0.16 -0.01 0.00 0.09 -0.04 -0.04 0.04 25 1 0.14 -0.16 -0.17 0.01 -0.01 0.02 0.04 -0.05 -0.07 26 8 -0.05 0.02 0.06 -0.06 0.01 -0.04 -0.05 0.00 -0.03 27 6 -0.10 -0.05 -0.03 0.11 -0.01 0.19 0.11 0.01 0.20 28 6 -0.04 -0.13 0.03 -0.01 -0.06 0.02 0.00 -0.04 0.02 29 1 0.00 -0.23 0.14 -0.16 -0.10 -0.17 -0.16 -0.10 -0.19 30 1 0.12 0.00 -0.03 -0.26 -0.33 0.06 -0.27 -0.32 0.06 31 1 -0.03 -0.21 0.10 0.12 0.21 -0.25 0.14 0.24 -0.28 32 8 0.15 0.06 -0.07 0.02 0.01 -0.11 -0.01 0.01 -0.10 33 1 0.03 0.11 -0.03 0.02 0.06 0.07 0.01 0.03 -0.02 34 1 -0.19 -0.12 0.04 -0.10 -0.07 0.01 -0.06 -0.04 0.02 35 1 0.19 -0.12 -0.02 0.11 -0.06 -0.03 0.06 -0.04 -0.01 36 1 0.00 0.01 0.00 -0.01 0.01 0.02 0.01 0.01 -0.01 37 1 0.03 -0.03 -0.02 0.00 -0.02 -0.05 0.02 -0.01 0.00 38 1 -0.02 -0.03 0.04 -0.03 -0.02 0.00 0.00 -0.01 0.02 31 32 33 AG AU AG Frequencies -- 583.4691 746.5947 755.0025 Red. masses -- 2.7257 2.0751 2.1569 Frc consts -- 0.5467 0.6815 0.7244 IR Inten -- 0.0000 17.7104 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.01 2 6 0.10 0.00 -0.02 -0.02 0.03 0.00 -0.04 0.07 0.00 3 6 -0.01 0.01 0.15 0.00 0.05 0.00 0.00 0.06 0.01 4 6 -0.06 0.01 0.16 -0.01 0.07 0.03 -0.01 0.02 0.01 5 6 0.06 -0.01 -0.16 -0.01 0.07 0.03 0.01 -0.02 -0.01 6 6 0.01 -0.01 -0.15 0.00 0.05 0.00 0.00 -0.06 -0.01 7 6 -0.10 0.00 0.02 -0.02 0.03 0.00 0.04 -0.07 0.00 8 6 0.01 0.01 0.04 0.00 0.01 -0.01 0.01 -0.01 0.01 9 1 0.08 0.01 -0.15 0.01 -0.03 -0.04 -0.02 0.08 0.07 10 1 0.10 0.03 0.10 0.00 -0.04 0.10 0.00 0.09 -0.23 11 1 0.09 0.02 0.15 0.03 -0.04 -0.07 -0.05 0.10 0.17 12 1 0.01 0.06 0.01 -0.16 -0.08 0.07 0.29 0.16 -0.17 13 1 -0.14 0.05 0.07 0.11 -0.08 -0.06 -0.22 0.16 0.16 14 8 0.02 -0.03 0.05 -0.04 -0.10 0.03 0.03 0.10 -0.04 15 6 0.02 0.03 0.08 0.03 -0.03 -0.02 -0.02 0.03 0.02 16 6 0.00 0.02 0.00 0.05 0.11 -0.05 -0.06 -0.11 0.05 17 1 -0.07 -0.06 -0.07 0.07 0.17 -0.06 -0.07 -0.17 0.06 18 1 0.09 0.11 -0.11 0.04 0.10 -0.03 -0.04 -0.11 0.04 19 1 -0.05 -0.05 0.00 0.04 0.11 -0.04 -0.04 -0.11 0.04 20 8 -0.05 0.02 -0.01 -0.01 -0.06 0.01 0.00 0.06 -0.01 21 1 -0.04 -0.06 -0.32 0.08 -0.04 -0.07 -0.11 0.03 0.00 22 1 -0.08 -0.10 -0.14 -0.32 -0.18 0.16 0.03 0.03 -0.11 23 1 0.07 -0.09 -0.33 0.31 -0.19 -0.10 -0.03 0.04 0.06 24 1 0.08 0.10 0.14 -0.32 -0.18 0.16 -0.03 -0.03 0.11 25 1 -0.07 0.09 0.33 0.31 -0.19 -0.10 0.03 -0.04 -0.06 26 8 -0.02 0.03 -0.05 -0.04 -0.10 0.03 -0.03 -0.10 0.04 27 6 -0.02 -0.03 -0.08 0.03 -0.03 -0.02 0.02 -0.03 -0.02 28 6 0.00 -0.02 0.00 0.05 0.11 -0.05 0.06 0.11 -0.05 29 1 0.07 0.06 0.07 0.07 0.17 -0.06 0.07 0.17 -0.06 30 1 0.05 0.05 0.00 0.04 0.11 -0.04 0.04 0.11 -0.04 31 1 -0.09 -0.11 0.11 0.04 0.10 -0.03 0.04 0.11 -0.04 32 8 0.05 -0.02 0.01 -0.01 -0.06 0.01 0.00 -0.06 0.01 33 1 0.04 0.06 0.32 0.08 -0.04 -0.07 0.11 -0.03 0.00 34 1 -0.01 -0.06 -0.01 -0.16 -0.08 0.07 -0.29 -0.16 0.17 35 1 0.14 -0.05 -0.07 0.11 -0.08 -0.06 0.22 -0.16 -0.16 36 1 -0.08 -0.01 0.15 0.01 -0.03 -0.04 0.02 -0.08 -0.07 37 1 -0.09 -0.02 -0.15 0.03 -0.04 -0.07 0.05 -0.10 -0.17 38 1 -0.10 -0.03 -0.10 0.00 -0.04 0.10 0.00 -0.09 0.23 34 35 36 AU AG AU Frequencies -- 770.9259 817.9943 858.9036 Red. masses -- 1.2393 1.6227 1.8244 Frc consts -- 0.4340 0.6397 0.7930 IR Inten -- 0.8105 0.0000 8.4744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 -0.03 0.00 2 6 -0.03 0.06 0.00 0.03 -0.06 0.00 0.01 -0.03 0.00 3 6 0.00 0.01 0.00 -0.02 0.07 0.00 -0.02 0.10 0.00 4 6 0.01 -0.06 -0.02 -0.01 0.04 0.02 0.01 -0.05 -0.01 5 6 0.01 -0.06 -0.02 0.01 -0.04 -0.02 0.01 -0.05 -0.01 6 6 0.00 0.01 0.00 0.02 -0.07 0.00 -0.02 0.10 0.00 7 6 -0.03 0.06 0.00 -0.03 0.06 0.00 0.01 -0.03 0.00 8 6 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.03 0.00 9 1 0.02 -0.09 -0.06 0.02 -0.13 -0.07 -0.01 0.12 0.04 10 1 0.00 -0.08 0.24 0.00 -0.10 0.30 0.01 0.09 -0.26 11 1 0.04 -0.10 -0.18 0.05 -0.12 -0.25 -0.03 0.10 0.23 12 1 -0.22 -0.14 0.19 -0.14 -0.12 0.25 0.03 0.07 -0.22 13 1 0.18 -0.14 -0.16 0.11 -0.13 -0.22 -0.02 0.08 0.20 14 8 0.00 -0.01 0.02 0.05 0.03 -0.02 -0.06 -0.02 0.04 15 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.05 0.01 16 6 0.01 0.02 -0.01 -0.03 -0.06 0.03 0.04 0.08 -0.03 17 1 0.01 0.02 -0.01 -0.04 -0.09 0.04 0.04 0.09 -0.04 18 1 0.01 0.02 -0.01 -0.03 -0.06 0.03 0.05 0.08 -0.04 19 1 0.01 0.02 -0.01 -0.03 -0.07 0.03 0.05 0.08 -0.04 20 8 0.00 -0.01 0.00 -0.02 0.04 0.01 0.03 -0.05 -0.01 21 1 0.07 0.00 0.07 0.03 -0.03 0.09 0.01 0.07 0.01 22 1 0.27 0.14 -0.08 0.05 0.04 -0.19 0.27 0.11 0.04 23 1 -0.25 0.13 0.03 -0.06 0.06 0.11 -0.26 0.10 -0.06 24 1 0.27 0.14 -0.08 -0.05 -0.04 0.19 0.27 0.11 0.04 25 1 -0.25 0.13 0.03 0.06 -0.06 -0.11 -0.26 0.10 -0.06 26 8 0.00 -0.01 0.02 -0.05 -0.03 0.02 -0.06 -0.02 0.04 27 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.05 0.01 28 6 0.01 0.02 -0.01 0.03 0.06 -0.03 0.04 0.08 -0.03 29 1 0.01 0.02 -0.01 0.04 0.09 -0.04 0.04 0.09 -0.04 30 1 0.01 0.02 -0.01 0.03 0.07 -0.03 0.05 0.08 -0.04 31 1 0.01 0.02 -0.01 0.03 0.06 -0.03 0.05 0.08 -0.04 32 8 0.00 -0.01 0.00 0.02 -0.04 -0.01 0.03 -0.05 -0.01 33 1 0.07 0.00 0.07 -0.03 0.03 -0.09 0.01 0.07 0.01 34 1 -0.22 -0.14 0.19 0.14 0.12 -0.25 0.03 0.07 -0.22 35 1 0.18 -0.14 -0.16 -0.11 0.13 0.22 -0.02 0.08 0.20 36 1 0.02 -0.09 -0.06 -0.02 0.13 0.07 -0.01 0.12 0.04 37 1 0.04 -0.10 -0.18 -0.05 0.12 0.25 -0.03 0.10 0.23 38 1 0.00 -0.08 0.24 0.00 0.10 -0.30 0.01 0.09 -0.26 37 38 39 AU AG AG Frequencies -- 909.8132 923.8874 978.4301 Red. masses -- 1.9122 1.9651 2.5552 Frc consts -- 0.9326 0.9883 1.4412 IR Inten -- 7.1986 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.07 -0.06 -0.03 -0.10 0.02 -0.01 0.00 2 6 0.07 0.00 -0.04 -0.07 0.00 0.06 -0.02 0.01 0.01 3 6 -0.13 -0.02 0.02 0.12 0.02 0.05 0.00 -0.01 0.06 4 6 0.02 0.00 -0.05 0.05 -0.01 0.03 0.05 -0.11 -0.10 5 6 0.02 0.00 -0.05 -0.05 0.01 -0.03 -0.05 0.11 0.10 6 6 -0.13 -0.02 0.02 -0.12 -0.02 -0.05 0.00 0.01 -0.06 7 6 0.07 0.00 -0.04 0.07 0.00 -0.06 0.02 -0.01 -0.01 8 6 0.06 0.02 0.07 0.06 0.03 0.10 -0.02 0.01 0.00 9 1 -0.09 -0.05 0.48 -0.08 -0.06 0.47 0.02 -0.03 -0.10 10 1 -0.14 -0.07 0.02 -0.12 -0.07 0.09 0.04 -0.01 0.12 11 1 -0.12 -0.03 -0.24 -0.10 -0.03 -0.21 0.04 -0.02 0.00 12 1 0.04 -0.02 -0.04 0.07 -0.01 -0.03 0.10 0.01 0.09 13 1 -0.05 -0.01 -0.24 -0.05 -0.02 -0.25 0.01 0.01 0.01 14 8 -0.03 0.02 0.02 -0.01 0.01 0.02 0.06 -0.09 -0.05 15 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 0.07 -0.03 16 6 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.07 0.02 17 1 0.03 0.07 -0.04 0.01 0.04 -0.03 0.00 0.02 0.00 18 1 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.09 -0.11 0.07 19 1 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.09 -0.10 0.08 20 8 0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.05 0.05 0.03 21 1 -0.21 0.02 0.00 -0.21 0.00 -0.14 0.00 -0.07 -0.22 22 1 0.02 -0.01 0.00 -0.07 -0.02 0.02 -0.11 -0.06 0.48 23 1 0.08 0.00 0.04 -0.03 -0.02 -0.06 0.15 -0.10 -0.10 24 1 0.02 -0.01 0.00 0.07 0.02 -0.02 0.11 0.06 -0.48 25 1 0.08 0.00 0.04 0.03 0.02 0.06 -0.15 0.10 0.10 26 8 -0.03 0.02 0.02 0.01 -0.01 -0.02 -0.06 0.09 0.05 27 6 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 -0.07 0.03 28 6 0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 0.07 -0.02 29 1 0.03 0.07 -0.04 -0.01 -0.04 0.03 0.00 -0.02 0.00 30 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.09 0.10 -0.08 31 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.09 0.11 -0.07 32 8 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.05 -0.05 -0.03 33 1 -0.21 0.02 0.00 0.21 0.00 0.14 0.00 0.07 0.22 34 1 0.04 -0.02 -0.04 -0.07 0.01 0.03 -0.10 -0.01 -0.09 35 1 -0.05 -0.01 -0.24 0.05 0.02 0.25 -0.01 -0.01 -0.01 36 1 -0.09 -0.05 0.48 0.08 0.06 -0.47 -0.02 0.03 0.10 37 1 -0.12 -0.03 -0.24 0.10 0.03 0.21 -0.04 0.02 0.00 38 1 -0.14 -0.07 0.02 0.12 0.07 -0.09 -0.04 0.01 -0.12 40 41 42 AG AU AG Frequencies -- 1010.2092 1010.5686 1015.2550 Red. masses -- 2.3763 2.2387 1.7632 Frc consts -- 1.4288 1.3470 1.0708 IR Inten -- 0.0000 33.4570 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.08 -0.01 0.03 -0.04 0.00 0.03 -0.06 2 6 -0.02 -0.01 0.09 0.02 -0.03 0.04 0.03 -0.04 0.06 3 6 -0.01 -0.01 0.09 0.02 -0.05 -0.01 0.00 -0.04 -0.02 4 6 0.16 0.04 -0.04 0.00 0.00 0.00 0.04 0.04 0.04 5 6 -0.16 -0.04 0.04 0.00 0.00 0.00 -0.04 -0.04 -0.04 6 6 0.01 0.01 -0.09 0.02 -0.05 -0.01 0.00 0.04 0.02 7 6 0.02 0.01 -0.09 0.02 -0.03 0.04 -0.03 0.04 -0.06 8 6 -0.05 -0.01 0.08 -0.01 0.03 -0.04 0.00 -0.03 0.06 9 1 0.05 0.02 -0.18 0.02 -0.08 -0.12 -0.01 0.10 0.10 10 1 0.10 0.04 0.15 0.02 -0.03 0.12 0.00 0.04 -0.12 11 1 0.09 0.01 0.28 0.04 -0.05 -0.14 -0.03 0.07 0.22 12 1 0.04 -0.01 -0.02 0.20 0.02 0.20 -0.24 -0.03 -0.24 13 1 0.15 0.00 0.05 -0.08 0.01 -0.01 0.11 -0.02 0.01 14 8 0.03 0.01 -0.02 -0.02 0.10 0.00 0.00 -0.06 0.01 15 6 -0.03 -0.03 0.02 -0.05 -0.08 0.04 0.03 0.04 -0.03 16 6 -0.04 0.05 0.03 -0.04 0.10 0.01 0.03 -0.06 -0.01 17 1 -0.09 -0.24 0.08 -0.10 -0.27 0.10 0.08 0.21 -0.08 18 1 0.16 0.10 -0.10 0.22 0.15 -0.13 -0.16 -0.09 0.09 19 1 0.12 0.08 -0.13 0.20 0.16 -0.19 -0.15 -0.12 0.14 20 8 0.01 -0.03 0.00 0.05 -0.07 -0.03 -0.03 0.04 0.02 21 1 0.14 0.01 0.10 -0.07 0.00 -0.03 0.13 0.02 0.18 22 1 -0.08 0.03 -0.02 -0.06 -0.02 -0.07 -0.01 0.02 -0.17 23 1 -0.18 0.03 0.15 0.04 -0.01 0.04 -0.12 0.03 0.01 24 1 0.08 -0.03 0.02 -0.06 -0.02 -0.07 0.01 -0.02 0.17 25 1 0.18 -0.03 -0.15 0.04 -0.01 0.04 0.12 -0.03 -0.01 26 8 -0.03 -0.01 0.02 -0.02 0.10 0.00 0.00 0.06 -0.01 27 6 0.03 0.03 -0.02 -0.05 -0.08 0.04 -0.03 -0.04 0.03 28 6 0.04 -0.05 -0.03 -0.04 0.10 0.01 -0.03 0.06 0.01 29 1 0.09 0.24 -0.08 -0.10 -0.27 0.10 -0.08 -0.21 0.08 30 1 -0.12 -0.08 0.13 0.20 0.16 -0.19 0.15 0.12 -0.14 31 1 -0.16 -0.10 0.10 0.22 0.15 -0.13 0.16 0.09 -0.09 32 8 -0.01 0.03 0.00 0.05 -0.07 -0.03 0.03 -0.04 -0.02 33 1 -0.14 -0.01 -0.10 -0.07 0.00 -0.03 -0.13 -0.02 -0.18 34 1 -0.04 0.01 0.02 0.20 0.02 0.20 0.24 0.03 0.24 35 1 -0.15 0.00 -0.05 -0.08 0.01 -0.01 -0.11 0.02 -0.01 36 1 -0.05 -0.02 0.18 0.02 -0.08 -0.12 0.01 -0.10 -0.10 37 1 -0.09 -0.01 -0.28 0.04 -0.05 -0.14 0.03 -0.07 -0.22 38 1 -0.10 -0.04 -0.15 0.02 -0.03 0.12 0.00 -0.04 0.12 43 44 45 AU AG AU Frequencies -- 1017.7875 1035.4583 1043.3782 Red. masses -- 2.6019 2.0195 1.7185 Frc consts -- 1.5880 1.2758 1.1023 IR Inten -- 50.4107 0.0000 68.9859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.11 0.04 -0.01 0.03 0.02 -0.02 0.01 2 6 0.01 0.00 0.11 -0.06 0.02 -0.02 -0.05 0.03 0.00 3 6 0.01 -0.05 0.11 0.00 0.05 0.05 0.01 0.01 0.10 4 6 0.01 0.00 -0.11 0.08 0.01 0.01 0.01 0.01 -0.07 5 6 0.01 0.00 -0.11 -0.08 -0.01 -0.01 0.01 0.01 -0.07 6 6 0.01 -0.05 0.11 0.00 -0.05 -0.05 0.01 0.01 0.10 7 6 0.01 0.00 0.11 0.06 -0.02 0.02 -0.05 0.03 0.00 8 6 0.00 -0.01 -0.11 -0.04 0.01 -0.03 0.02 -0.02 0.01 9 1 0.01 0.00 -0.15 0.05 -0.04 -0.26 -0.03 0.06 0.14 10 1 0.01 0.01 -0.13 0.08 0.01 0.13 -0.04 0.02 -0.17 11 1 0.00 0.00 -0.10 0.09 -0.04 0.02 -0.07 0.05 0.06 12 1 0.01 0.00 0.14 0.22 0.01 0.20 -0.27 -0.03 -0.19 13 1 0.03 0.00 0.14 0.08 0.01 0.11 0.01 -0.01 -0.03 14 8 -0.08 0.05 0.04 -0.09 0.06 0.06 0.06 -0.02 -0.03 15 6 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 16 6 0.06 -0.03 -0.03 0.06 -0.03 -0.04 -0.04 0.03 0.03 17 1 0.12 0.30 -0.11 0.13 0.34 -0.12 -0.10 -0.25 0.08 18 1 -0.16 -0.06 0.07 -0.18 -0.07 0.09 0.14 0.09 -0.09 19 1 -0.13 -0.08 0.14 -0.14 -0.06 0.15 0.09 0.03 -0.11 20 8 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.02 0.01 21 1 0.01 0.01 0.22 -0.01 -0.02 0.00 0.10 0.02 0.25 22 1 -0.11 -0.03 -0.28 -0.08 0.00 -0.03 -0.12 -0.02 -0.26 23 1 0.10 -0.02 -0.03 -0.07 -0.01 0.00 0.09 -0.01 0.01 24 1 -0.11 -0.03 -0.28 0.08 0.00 0.03 -0.12 -0.02 -0.26 25 1 0.10 -0.02 -0.03 0.07 0.01 0.00 0.09 -0.01 0.01 26 8 -0.08 0.05 0.04 0.09 -0.06 -0.06 0.06 -0.02 -0.03 27 6 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 28 6 0.06 -0.03 -0.03 -0.06 0.03 0.04 -0.04 0.03 0.03 29 1 0.12 0.30 -0.11 -0.13 -0.34 0.12 -0.10 -0.25 0.08 30 1 -0.13 -0.08 0.14 0.14 0.06 -0.15 0.09 0.03 -0.11 31 1 -0.16 -0.06 0.07 0.18 0.07 -0.09 0.14 0.09 -0.09 32 8 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.02 0.01 33 1 0.01 0.01 0.22 0.01 0.02 0.00 0.10 0.02 0.25 34 1 0.01 0.00 0.14 -0.22 -0.01 -0.20 -0.27 -0.03 -0.19 35 1 0.03 0.00 0.14 -0.08 -0.01 -0.11 0.01 -0.01 -0.03 36 1 0.01 0.00 -0.15 -0.05 0.04 0.26 -0.03 0.06 0.14 37 1 0.00 0.00 -0.10 -0.09 0.04 -0.02 -0.07 0.05 0.06 38 1 0.01 0.01 -0.13 -0.08 -0.01 -0.13 -0.04 0.02 -0.17 46 47 48 AU AG AU Frequencies -- 1061.3745 1067.5965 1068.5711 Red. masses -- 2.5049 1.7559 1.8208 Frc consts -- 1.6626 1.1792 1.2249 IR Inten -- 86.5961 0.0000 20.7933 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.10 0.00 0.00 0.01 0.01 0.01 -0.03 2 6 0.01 -0.01 0.14 0.00 0.00 -0.01 0.01 -0.01 0.05 3 6 -0.06 0.07 0.02 0.01 0.00 0.00 -0.02 0.02 -0.01 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.06 0.07 0.02 -0.01 0.00 0.00 -0.02 0.02 -0.01 7 6 0.01 -0.01 0.14 0.00 0.00 0.01 0.01 -0.01 0.05 8 6 0.04 0.02 -0.10 0.00 0.00 -0.01 0.01 0.01 -0.03 9 1 -0.03 -0.03 0.07 0.00 -0.01 0.00 0.00 -0.02 0.01 10 1 -0.06 -0.03 -0.12 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 11 1 -0.05 -0.02 -0.29 0.00 0.00 -0.02 -0.01 -0.01 -0.10 12 1 0.09 0.03 0.17 0.01 0.00 0.02 0.05 0.01 0.07 13 1 -0.06 0.03 0.13 0.00 0.00 0.01 -0.01 0.01 0.05 14 8 0.06 -0.08 -0.04 0.01 0.00 0.01 0.03 -0.02 0.00 15 6 0.04 0.03 0.04 -0.08 -0.01 -0.11 -0.07 0.00 -0.11 16 6 -0.05 -0.01 -0.02 0.07 0.01 0.10 0.06 0.01 0.10 17 1 0.00 -0.12 0.12 -0.14 -0.02 -0.19 -0.14 -0.05 -0.17 18 1 0.01 -0.15 0.08 0.10 0.37 -0.24 0.11 0.35 -0.23 19 1 0.13 0.16 -0.07 -0.22 -0.39 0.06 -0.20 -0.37 0.04 20 8 -0.03 0.01 0.01 0.02 0.00 0.02 0.01 0.01 0.03 21 1 -0.20 0.07 -0.18 0.00 0.00 0.00 -0.06 0.02 -0.07 22 1 0.09 0.02 0.15 0.00 0.00 0.01 0.03 0.01 0.06 23 1 -0.13 0.01 -0.17 0.00 0.00 0.00 -0.04 0.00 -0.04 24 1 0.09 0.02 0.15 0.00 0.00 -0.01 0.03 0.01 0.06 25 1 -0.13 0.01 -0.17 0.00 0.00 0.00 -0.04 0.00 -0.04 26 8 0.06 -0.08 -0.04 -0.01 0.00 -0.01 0.03 -0.02 0.00 27 6 0.04 0.03 0.04 0.08 0.01 0.11 -0.07 0.00 -0.11 28 6 -0.05 -0.01 -0.02 -0.07 -0.01 -0.10 0.06 0.01 0.10 29 1 0.00 -0.12 0.12 0.14 0.02 0.19 -0.14 -0.05 -0.17 30 1 0.13 0.16 -0.07 0.22 0.39 -0.06 -0.20 -0.37 0.04 31 1 0.01 -0.15 0.08 -0.10 -0.37 0.24 0.11 0.35 -0.23 32 8 -0.03 0.01 0.01 -0.02 0.00 -0.02 0.01 0.01 0.03 33 1 -0.20 0.07 -0.18 0.00 0.00 0.00 -0.06 0.02 -0.07 34 1 0.09 0.03 0.17 -0.01 0.00 -0.02 0.05 0.01 0.07 35 1 -0.06 0.03 0.13 0.00 0.00 -0.01 -0.01 0.01 0.05 36 1 -0.03 -0.03 0.07 0.00 0.01 0.00 0.00 -0.02 0.01 37 1 -0.05 -0.02 -0.29 0.00 0.00 0.02 -0.01 -0.01 -0.10 38 1 -0.06 -0.03 -0.12 0.01 0.00 0.01 -0.02 -0.01 -0.03 49 50 51 AG AU AG Frequencies -- 1080.9424 1112.8799 1126.8815 Red. masses -- 3.2347 1.9151 2.3026 Frc consts -- 2.2268 1.3974 1.7228 IR Inten -- 0.0000 47.9029 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.11 0.07 0.01 -0.01 0.00 0.02 0.02 2 6 -0.03 -0.01 -0.15 -0.10 -0.01 0.04 -0.05 -0.03 -0.03 3 6 0.10 -0.06 -0.03 0.13 -0.03 -0.02 0.10 -0.05 0.12 4 6 0.16 0.02 0.10 0.00 0.00 0.05 -0.10 0.10 -0.06 5 6 -0.16 -0.02 -0.10 0.00 0.00 0.05 0.10 -0.10 0.06 6 6 -0.10 0.06 0.03 0.13 -0.03 -0.02 -0.10 0.05 -0.12 7 6 0.03 0.01 0.15 -0.10 -0.01 0.04 0.05 0.03 0.03 8 6 0.03 0.00 -0.11 0.07 0.01 -0.01 0.00 -0.02 -0.02 9 1 -0.01 0.00 0.00 -0.05 0.00 0.30 0.00 0.04 -0.02 10 1 -0.03 -0.01 -0.18 -0.13 -0.04 -0.17 0.03 0.02 -0.07 11 1 -0.04 0.00 -0.19 -0.13 0.02 -0.20 0.01 0.02 0.05 12 1 0.05 0.01 0.19 -0.17 0.00 -0.10 0.05 0.00 0.11 13 1 0.09 0.02 0.24 -0.22 -0.02 -0.14 0.23 -0.01 0.18 14 8 0.06 -0.07 -0.03 -0.03 0.04 0.02 0.02 -0.04 0.01 15 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 16 6 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 17 1 -0.03 -0.12 0.05 0.02 0.07 -0.02 0.01 0.04 -0.02 18 1 0.04 -0.01 -0.01 -0.03 -0.01 0.01 -0.02 -0.02 0.01 19 1 0.05 0.03 -0.04 -0.02 -0.01 0.02 -0.01 0.00 0.02 20 8 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 21 1 -0.15 0.10 0.07 0.06 -0.09 -0.25 -0.15 0.09 -0.12 22 1 -0.18 0.00 -0.19 -0.04 0.00 -0.03 0.33 0.07 0.01 23 1 -0.26 0.01 -0.18 -0.15 -0.02 -0.21 0.01 0.10 0.40 24 1 0.18 0.00 0.19 -0.04 0.00 -0.03 -0.33 -0.07 -0.01 25 1 0.26 -0.01 0.18 -0.15 -0.02 -0.21 -0.01 -0.10 -0.40 26 8 -0.06 0.07 0.03 -0.03 0.04 0.02 -0.02 0.04 -0.01 27 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 28 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 29 1 0.03 0.12 -0.05 0.02 0.07 -0.02 -0.01 -0.04 0.02 30 1 -0.05 -0.03 0.04 -0.02 -0.01 0.02 0.01 0.00 -0.02 31 1 -0.04 0.01 0.01 -0.03 -0.01 0.01 0.02 0.02 -0.01 32 8 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 33 1 0.15 -0.10 -0.07 0.06 -0.09 -0.25 0.15 -0.09 0.12 34 1 -0.05 -0.01 -0.19 -0.17 0.00 -0.10 -0.05 0.00 -0.11 35 1 -0.09 -0.02 -0.24 -0.22 -0.02 -0.14 -0.23 0.01 -0.18 36 1 0.01 0.00 0.00 -0.05 0.00 0.30 0.00 -0.04 0.02 37 1 0.04 0.00 0.19 -0.13 0.02 -0.20 -0.01 -0.02 -0.05 38 1 0.03 0.01 0.18 -0.13 -0.04 -0.17 -0.03 -0.02 0.07 52 53 54 AU AG AG Frequencies -- 1146.3334 1146.9536 1192.0175 Red. masses -- 1.9381 2.1482 2.6903 Frc consts -- 1.5005 1.6650 2.2522 IR Inten -- 41.0753 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.03 0.06 -0.05 -0.03 0.06 0.06 0.00 2 6 -0.01 -0.10 -0.06 -0.05 0.09 0.07 -0.09 -0.09 0.03 3 6 0.06 0.07 0.11 0.04 -0.10 -0.09 0.13 0.08 -0.07 4 6 0.01 0.01 -0.03 -0.05 0.03 0.05 -0.07 -0.08 0.07 5 6 0.01 0.01 -0.03 0.05 -0.03 -0.05 0.07 0.08 -0.07 6 6 0.06 0.07 0.11 -0.04 0.10 0.09 -0.13 -0.08 0.07 7 6 -0.01 -0.10 -0.06 0.05 -0.09 -0.07 0.09 0.09 -0.03 8 6 -0.04 0.06 0.03 -0.06 0.05 0.03 -0.06 -0.06 0.00 9 1 0.01 -0.13 -0.09 0.03 -0.11 -0.21 0.02 0.10 -0.20 10 1 0.01 -0.04 0.32 0.07 -0.02 0.37 0.13 0.08 -0.05 11 1 0.07 -0.07 -0.11 0.12 -0.08 -0.02 0.06 0.03 0.31 12 1 0.20 0.05 -0.10 0.28 0.05 -0.03 -0.06 -0.06 0.08 13 1 -0.34 0.05 -0.16 -0.18 0.06 -0.06 0.31 -0.03 0.00 14 8 0.00 -0.03 -0.02 0.02 -0.06 -0.02 0.00 0.02 0.00 15 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.04 0.02 -0.03 16 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.02 17 1 0.02 0.05 -0.02 0.01 0.02 -0.01 -0.05 -0.15 0.05 18 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.05 0.00 -0.01 19 1 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.03 0.00 -0.05 20 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 21 1 -0.04 0.11 0.07 -0.14 0.20 0.15 -0.09 -0.10 0.10 22 1 0.00 0.01 -0.05 0.09 0.02 -0.09 -0.08 -0.06 0.04 23 1 -0.10 -0.02 -0.26 -0.04 0.03 -0.07 0.20 -0.04 -0.16 24 1 0.00 0.01 -0.05 -0.09 -0.02 0.09 0.08 0.06 -0.04 25 1 -0.10 -0.02 -0.26 0.04 -0.03 0.07 -0.20 0.04 0.16 26 8 0.00 -0.03 -0.02 -0.02 0.06 0.02 0.00 -0.02 0.00 27 6 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 -0.02 0.03 28 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 29 1 0.02 0.05 -0.02 -0.01 -0.02 0.01 0.05 0.15 -0.05 30 1 -0.02 -0.02 0.02 0.01 0.01 -0.01 -0.03 0.00 0.05 31 1 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.05 0.00 0.01 32 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 33 1 -0.04 0.11 0.07 0.14 -0.20 -0.15 0.09 0.10 -0.10 34 1 0.20 0.05 -0.10 -0.28 -0.05 0.03 0.06 0.06 -0.08 35 1 -0.34 0.05 -0.16 0.18 -0.06 0.06 -0.31 0.03 0.00 36 1 0.01 -0.13 -0.09 -0.03 0.11 0.21 -0.02 -0.10 0.20 37 1 0.07 -0.07 -0.11 -0.12 0.08 0.02 -0.06 -0.03 -0.31 38 1 0.01 -0.04 0.32 -0.07 0.02 -0.37 -0.13 -0.08 0.05 55 56 57 AU AU AG Frequencies -- 1232.9072 1270.3518 1275.0934 Red. masses -- 1.5726 2.2481 3.8747 Frc consts -- 1.4084 2.1376 3.7117 IR Inten -- 110.4219 485.8262 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.02 0.05 0.00 0.00 -0.04 0.00 2 6 -0.03 -0.04 0.01 -0.03 -0.06 0.01 0.00 0.04 -0.01 3 6 0.01 0.06 -0.07 0.03 0.01 -0.04 -0.03 -0.01 0.03 4 6 0.00 -0.04 0.03 -0.03 0.00 -0.04 0.01 0.05 0.00 5 6 0.00 -0.04 0.03 -0.03 0.00 -0.04 -0.01 -0.05 0.00 6 6 0.01 0.06 -0.07 0.03 0.01 -0.04 0.03 0.01 -0.03 7 6 -0.03 -0.04 0.01 -0.03 -0.06 0.01 0.00 -0.04 0.01 8 6 0.02 0.03 0.00 0.02 0.05 0.00 0.00 0.04 0.00 9 1 -0.01 -0.06 0.08 0.00 -0.08 0.07 0.00 -0.05 0.00 10 1 -0.05 -0.04 0.06 -0.07 -0.05 0.10 -0.04 -0.03 0.09 11 1 -0.01 -0.02 -0.15 -0.01 -0.02 -0.18 0.00 -0.02 -0.12 12 1 0.04 0.03 -0.05 0.03 0.03 -0.12 -0.01 0.03 -0.17 13 1 -0.02 0.02 0.14 -0.04 0.02 0.19 -0.02 0.01 0.10 14 8 0.03 -0.03 -0.01 -0.07 0.00 0.05 -0.12 0.00 0.09 15 6 -0.05 -0.02 0.05 0.13 0.05 -0.10 0.22 0.09 -0.16 16 6 0.02 0.00 -0.02 -0.04 0.01 0.03 -0.07 0.01 0.04 17 1 0.05 0.12 -0.04 -0.07 -0.24 0.09 -0.14 -0.40 0.14 18 1 -0.05 0.01 0.00 0.08 -0.07 0.03 0.13 -0.12 0.06 19 1 -0.01 0.02 0.04 0.00 -0.07 -0.08 0.00 -0.14 -0.13 20 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.01 21 1 -0.01 0.16 0.10 0.17 0.07 0.27 -0.03 0.10 0.03 22 1 -0.14 -0.01 -0.35 0.12 0.02 0.21 0.13 0.04 0.03 23 1 0.13 0.05 0.43 0.14 0.01 0.23 -0.08 0.01 0.03 24 1 -0.14 -0.01 -0.35 0.12 0.02 0.21 -0.13 -0.04 -0.03 25 1 0.13 0.05 0.43 0.14 0.01 0.23 0.08 -0.01 -0.03 26 8 0.03 -0.03 -0.01 -0.07 0.00 0.05 0.12 0.00 -0.09 27 6 -0.05 -0.02 0.05 0.13 0.05 -0.10 -0.22 -0.09 0.16 28 6 0.02 0.00 -0.02 -0.04 0.01 0.03 0.07 -0.01 -0.04 29 1 0.05 0.12 -0.04 -0.07 -0.24 0.09 0.14 0.40 -0.14 30 1 -0.01 0.02 0.04 0.00 -0.07 -0.08 0.00 0.14 0.13 31 1 -0.05 0.01 0.00 0.08 -0.07 0.03 -0.13 0.12 -0.06 32 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.01 33 1 -0.01 0.16 0.10 0.17 0.07 0.27 0.03 -0.10 -0.03 34 1 0.04 0.03 -0.05 0.03 0.03 -0.12 0.01 -0.03 0.17 35 1 -0.02 0.02 0.14 -0.04 0.02 0.19 0.02 -0.01 -0.10 36 1 -0.01 -0.06 0.08 0.00 -0.08 0.07 0.00 0.05 0.00 37 1 -0.01 -0.02 -0.15 -0.01 -0.02 -0.18 0.00 0.02 0.12 38 1 -0.05 -0.04 0.06 -0.07 -0.05 0.10 0.04 0.03 -0.09 58 59 60 AU AG AU Frequencies -- 1279.4899 1304.9542 1321.3204 Red. masses -- 1.5044 1.2741 1.2024 Frc consts -- 1.4511 1.2783 1.2368 IR Inten -- 215.3093 0.0000 18.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 -0.06 0.01 0.01 -0.06 0.00 2 6 -0.04 -0.02 0.00 0.02 0.04 0.01 -0.02 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.02 0.03 0.04 0.03 -0.02 4 6 -0.04 0.03 -0.05 -0.02 -0.05 0.02 -0.01 0.00 -0.01 5 6 -0.04 0.03 -0.05 0.02 0.05 -0.02 -0.01 0.00 -0.01 6 6 0.00 -0.02 0.00 -0.04 -0.02 -0.03 0.04 0.03 -0.02 7 6 -0.04 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.02 0.00 8 6 0.02 0.00 0.00 0.02 0.06 -0.01 0.01 -0.06 0.00 9 1 -0.01 -0.01 0.08 -0.01 -0.09 0.06 0.00 0.09 0.02 10 1 -0.04 -0.02 -0.03 -0.06 -0.05 0.14 0.02 0.02 -0.17 11 1 -0.03 0.01 -0.04 0.02 -0.03 -0.16 -0.06 0.04 0.14 12 1 0.06 0.00 0.10 -0.05 0.02 -0.21 0.19 0.00 0.37 13 1 -0.04 0.01 0.05 0.16 0.03 0.40 -0.19 -0.03 -0.35 14 8 0.04 0.01 -0.03 0.01 0.01 0.00 -0.02 -0.02 0.01 15 6 -0.08 -0.03 0.05 -0.01 0.00 0.01 0.01 0.01 -0.01 16 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 0.14 -0.03 0.01 0.02 0.01 -0.01 -0.05 0.01 18 1 -0.04 0.04 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 19 1 0.00 0.04 0.04 0.00 0.01 0.01 -0.01 -0.02 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.29 -0.09 0.26 0.22 -0.06 0.25 -0.11 0.21 0.13 22 1 0.20 0.03 0.45 -0.11 -0.03 -0.03 0.02 0.01 0.00 23 1 0.11 -0.02 0.04 0.21 0.00 0.14 0.06 0.00 0.11 24 1 0.20 0.03 0.45 0.11 0.03 0.03 0.02 0.01 0.00 25 1 0.11 -0.02 0.04 -0.21 0.00 -0.14 0.06 0.00 0.11 26 8 0.04 0.01 -0.03 -0.01 -0.01 0.00 -0.02 -0.02 0.01 27 6 -0.08 -0.03 0.05 0.01 0.00 -0.01 0.01 0.01 -0.01 28 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.05 0.14 -0.03 -0.01 -0.02 -0.01 -0.01 -0.05 0.01 30 1 0.00 0.04 0.04 0.00 -0.01 -0.01 -0.01 -0.02 0.00 31 1 -0.04 0.04 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 32 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.29 -0.09 0.26 -0.22 0.06 -0.25 -0.11 0.21 0.13 34 1 0.06 0.00 0.10 0.05 -0.02 0.21 0.19 0.00 0.37 35 1 -0.04 0.01 0.05 -0.16 -0.03 -0.40 -0.19 -0.03 -0.35 36 1 -0.01 -0.01 0.08 0.01 0.09 -0.06 0.00 0.09 0.02 37 1 -0.03 0.01 -0.04 -0.02 0.03 0.16 -0.06 0.04 0.14 38 1 -0.04 -0.02 -0.03 0.06 0.05 -0.14 0.02 0.02 -0.17 61 62 63 AG AG AU Frequencies -- 1323.6541 1345.5304 1368.0991 Red. masses -- 1.1559 1.1614 1.3467 Frc consts -- 1.1932 1.2389 1.4851 IR Inten -- 0.0000 0.0000 7.6311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.00 0.02 0.00 -0.03 0.00 0.01 2 6 0.04 0.01 0.02 0.01 -0.01 0.00 0.04 0.02 0.05 3 6 0.02 0.00 0.03 -0.03 -0.02 0.03 0.06 0.00 0.02 4 6 -0.01 0.00 0.04 0.00 -0.05 -0.01 -0.05 -0.01 -0.05 5 6 0.01 0.00 -0.04 0.00 0.05 0.01 -0.05 -0.01 -0.05 6 6 -0.02 0.00 -0.03 0.03 0.02 -0.03 0.06 0.00 0.02 7 6 -0.04 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.02 0.05 8 6 0.03 -0.03 0.00 0.00 -0.02 0.00 -0.03 0.00 0.01 9 1 -0.01 0.03 0.10 0.00 0.04 0.00 0.02 0.00 -0.14 10 1 -0.03 -0.02 -0.09 0.01 0.01 -0.06 0.04 0.05 -0.02 11 1 -0.05 0.04 0.05 -0.03 0.02 0.04 0.04 -0.05 -0.03 12 1 0.22 0.01 0.35 0.07 0.01 0.12 -0.22 -0.01 -0.29 13 1 -0.08 -0.01 -0.06 -0.06 -0.01 -0.13 -0.09 -0.01 -0.19 14 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 17 1 0.01 -0.02 0.02 -0.01 -0.04 0.01 -0.01 0.01 -0.03 18 1 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 19 1 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.21 0.06 0.40 -0.18 0.24 0.12 -0.23 0.07 -0.22 22 1 0.15 0.02 0.22 -0.29 -0.04 -0.29 0.12 0.02 0.20 23 1 0.00 -0.01 -0.06 0.28 0.00 0.29 0.15 0.01 0.31 24 1 -0.15 -0.02 -0.22 0.29 0.04 0.29 0.12 0.02 0.20 25 1 0.00 0.01 0.06 -0.28 0.00 -0.29 0.15 0.01 0.31 26 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 29 1 -0.01 0.02 -0.02 0.01 0.04 -0.01 -0.01 0.01 -0.03 30 1 0.01 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 31 1 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 0.01 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.21 -0.06 -0.40 0.18 -0.24 -0.12 -0.23 0.07 -0.22 34 1 -0.22 -0.01 -0.35 -0.07 -0.01 -0.12 -0.22 -0.01 -0.29 35 1 0.08 0.01 0.06 0.06 0.01 0.13 -0.09 -0.01 -0.19 36 1 0.01 -0.03 -0.10 0.00 -0.04 0.00 0.02 0.00 -0.14 37 1 0.05 -0.04 -0.05 0.03 -0.02 -0.04 0.04 -0.05 -0.03 38 1 0.03 0.02 0.09 -0.01 -0.01 0.06 0.04 0.05 -0.02 64 65 66 AG AU AG Frequencies -- 1404.7920 1411.1539 1413.6906 Red. masses -- 1.3997 1.2607 1.3176 Frc consts -- 1.6274 1.4792 1.5515 IR Inten -- 0.0000 9.7507 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.01 -0.01 -0.01 0.02 0.01 0.01 2 6 0.05 0.01 0.08 0.02 -0.02 0.02 -0.03 0.01 -0.04 3 6 0.01 -0.03 -0.06 -0.04 0.06 0.01 0.04 -0.05 0.01 4 6 -0.01 0.01 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.02 5 6 0.01 -0.01 0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 6 6 -0.01 0.03 0.06 -0.04 0.06 0.01 -0.04 0.05 -0.01 7 6 -0.05 -0.01 -0.08 0.02 -0.02 0.02 0.03 -0.01 0.04 8 6 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 9 1 -0.04 0.02 0.16 -0.01 0.01 0.00 -0.01 0.00 -0.03 10 1 -0.03 -0.07 0.08 0.04 0.01 0.00 0.04 0.03 -0.02 11 1 -0.05 0.08 0.08 0.03 0.00 0.05 0.04 -0.02 0.03 12 1 0.22 0.01 0.32 0.03 -0.02 0.06 -0.01 -0.02 -0.01 13 1 0.14 0.01 0.24 -0.19 0.02 -0.18 -0.22 0.01 -0.24 14 8 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 15 6 0.02 0.01 -0.02 0.03 0.01 -0.02 0.03 0.01 -0.02 16 6 -0.01 -0.01 0.01 -0.03 -0.03 0.02 -0.04 -0.05 0.03 17 1 -0.01 0.03 -0.02 0.01 0.17 -0.02 0.03 0.22 -0.02 18 1 0.03 0.00 -0.01 0.09 0.06 -0.10 0.11 0.10 -0.15 19 1 0.03 -0.01 -0.03 0.12 0.06 -0.06 0.16 0.11 -0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.08 -0.19 -0.29 0.38 -0.33 -0.20 0.35 -0.24 -0.07 22 1 -0.12 -0.02 -0.22 -0.04 -0.02 -0.08 -0.06 -0.03 -0.06 23 1 -0.03 0.01 0.00 0.02 0.04 0.17 0.08 0.04 0.19 24 1 0.12 0.02 0.22 -0.04 -0.02 -0.08 0.06 0.03 0.06 25 1 0.03 -0.01 0.00 0.02 0.04 0.17 -0.08 -0.04 -0.19 26 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 27 6 -0.02 -0.01 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.02 28 6 0.01 0.01 -0.01 -0.03 -0.03 0.02 0.04 0.05 -0.03 29 1 0.01 -0.03 0.02 0.01 0.17 -0.02 -0.03 -0.22 0.02 30 1 -0.03 0.01 0.03 0.12 0.06 -0.06 -0.16 -0.11 0.05 31 1 -0.03 0.00 0.01 0.09 0.06 -0.10 -0.11 -0.10 0.15 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.08 0.19 0.29 0.38 -0.33 -0.20 -0.35 0.24 0.07 34 1 -0.22 -0.01 -0.32 0.03 -0.02 0.06 0.01 0.02 0.01 35 1 -0.14 -0.01 -0.24 -0.19 0.02 -0.18 0.22 -0.01 0.24 36 1 0.04 -0.02 -0.16 -0.01 0.01 0.00 0.01 0.00 0.03 37 1 0.05 -0.08 -0.08 0.03 0.00 0.05 -0.04 0.02 -0.03 38 1 0.03 0.07 -0.08 0.04 0.01 0.00 -0.04 -0.03 0.02 67 68 69 AU AU AG Frequencies -- 1415.5956 1421.2161 1422.0376 Red. masses -- 1.5427 1.2660 1.3619 Frc consts -- 1.8215 1.5066 1.6226 IR Inten -- 6.3703 117.3842 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.05 0.00 0.09 0.01 -0.01 0.02 0.02 -0.01 0.03 3 6 -0.04 -0.02 -0.09 -0.02 0.02 0.00 -0.05 0.02 -0.03 4 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.03 0.00 0.06 5 6 0.03 0.02 0.04 0.00 -0.01 0.00 -0.03 0.00 -0.06 6 6 -0.04 -0.02 -0.09 -0.02 0.02 0.00 0.05 -0.02 0.03 7 6 0.05 0.00 0.09 0.01 -0.01 0.02 -0.02 0.01 -0.03 8 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 9 1 0.02 -0.02 -0.11 0.01 0.00 -0.03 0.02 0.00 -0.02 10 1 0.03 0.06 -0.06 0.01 0.01 -0.01 -0.03 0.00 -0.03 11 1 0.06 -0.07 -0.05 0.00 -0.01 0.00 -0.03 -0.01 -0.05 12 1 -0.16 -0.01 -0.24 -0.01 -0.01 -0.01 0.01 0.01 0.01 13 1 -0.19 -0.01 -0.26 -0.09 0.01 -0.09 0.13 -0.01 0.14 14 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 16 6 0.00 -0.01 0.00 0.04 0.08 -0.04 -0.03 -0.06 0.03 17 1 0.03 0.04 0.03 -0.03 -0.31 0.06 0.02 0.24 -0.05 18 1 0.02 0.04 -0.05 -0.09 -0.25 0.28 0.06 0.20 -0.22 19 1 0.02 0.05 0.03 -0.28 -0.27 0.02 0.22 0.22 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.12 0.11 0.40 0.19 -0.16 -0.06 -0.27 0.17 -0.03 22 1 -0.04 0.00 -0.03 -0.03 -0.02 -0.03 0.12 0.01 0.21 23 1 -0.08 -0.02 -0.21 -0.01 0.02 0.04 0.08 0.01 0.12 24 1 -0.04 0.00 -0.03 -0.03 -0.02 -0.03 -0.12 -0.01 -0.21 25 1 -0.08 -0.02 -0.21 -0.01 0.02 0.04 -0.08 -0.01 -0.12 26 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 27 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 28 6 0.00 -0.01 0.00 0.04 0.08 -0.04 0.03 0.06 -0.03 29 1 0.03 0.04 0.03 -0.03 -0.31 0.06 -0.02 -0.24 0.05 30 1 0.02 0.05 0.03 -0.28 -0.27 0.02 -0.22 -0.22 0.02 31 1 0.02 0.04 -0.05 -0.09 -0.25 0.28 -0.06 -0.20 0.22 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.12 0.11 0.40 0.19 -0.16 -0.06 0.27 -0.17 0.03 34 1 -0.16 -0.01 -0.24 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 35 1 -0.19 -0.01 -0.26 -0.09 0.01 -0.09 -0.13 0.01 -0.14 36 1 0.02 -0.02 -0.11 0.01 0.00 -0.03 -0.02 0.00 0.02 37 1 0.06 -0.07 -0.05 0.00 -0.01 0.00 0.03 0.01 0.05 38 1 0.03 0.06 -0.06 0.01 0.01 -0.01 0.03 0.00 0.03 70 71 72 AG AU AG Frequencies -- 1426.5478 1439.5228 1440.7164 Red. masses -- 1.4818 1.2528 1.2646 Frc consts -- 1.7766 1.5295 1.5466 IR Inten -- 0.0000 3.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.00 0.10 0.01 0.00 0.10 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 3 6 0.02 0.02 0.05 -0.01 0.01 0.01 -0.02 0.01 0.00 4 6 -0.05 -0.01 -0.11 0.00 0.00 0.00 0.02 0.00 0.03 5 6 0.05 0.01 0.11 0.00 0.00 0.00 -0.02 0.00 -0.03 6 6 -0.02 -0.02 -0.05 -0.01 0.01 0.01 0.02 -0.01 0.00 7 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 8 6 0.00 0.00 -0.02 0.01 0.00 0.10 -0.01 0.00 -0.10 9 1 -0.03 -0.01 0.08 0.17 0.00 -0.36 -0.16 0.00 0.35 10 1 0.02 -0.02 0.07 -0.11 0.12 -0.36 0.11 -0.12 0.36 11 1 0.03 0.02 0.06 -0.11 -0.14 -0.36 0.11 0.13 0.35 12 1 -0.02 0.01 -0.04 0.06 0.01 0.06 -0.07 -0.01 -0.06 13 1 0.02 -0.01 0.01 0.04 0.00 0.05 -0.04 0.00 -0.04 14 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.15 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 18 1 0.04 0.15 -0.16 0.02 0.01 -0.01 -0.02 -0.01 0.01 19 1 0.15 0.16 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.06 0.14 0.23 0.03 -0.04 -0.03 -0.06 0.05 0.00 22 1 -0.12 0.00 -0.23 -0.01 -0.01 -0.02 0.05 0.01 0.10 23 1 -0.21 -0.04 -0.39 -0.01 0.01 0.00 0.05 0.00 0.08 24 1 0.12 0.00 0.23 -0.01 -0.01 -0.02 -0.05 -0.01 -0.10 25 1 0.21 0.04 0.39 -0.01 0.01 0.00 -0.05 0.00 -0.08 26 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 -0.15 0.02 0.01 0.01 0.01 0.01 0.01 0.01 30 1 -0.15 -0.16 0.00 0.01 0.01 0.00 0.00 0.01 0.00 31 1 -0.04 -0.15 0.16 0.02 0.01 -0.01 0.02 0.01 -0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.06 -0.14 -0.23 0.03 -0.04 -0.03 0.06 -0.05 0.00 34 1 0.02 -0.01 0.04 0.06 0.01 0.06 0.07 0.01 0.06 35 1 -0.02 0.01 -0.01 0.04 0.00 0.05 0.04 0.00 0.04 36 1 0.03 0.01 -0.08 0.17 0.00 -0.36 0.16 0.00 -0.35 37 1 -0.03 -0.02 -0.06 -0.11 -0.14 -0.36 -0.11 -0.13 -0.35 38 1 -0.02 0.02 -0.07 -0.11 0.12 -0.36 -0.11 0.12 -0.36 73 74 75 AG AU AG Frequencies -- 1499.8333 1504.2494 1504.7871 Red. masses -- 1.0790 1.0671 1.0559 Frc consts -- 1.4300 1.4226 1.4087 IR Inten -- 0.0000 6.2476 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.02 -0.03 0.00 0.02 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.04 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.04 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.03 0.00 -0.02 -0.03 0.00 0.02 -0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.02 0.03 0.02 0.01 -0.05 0.01 -0.01 -0.03 10 1 0.04 0.04 -0.04 -0.06 -0.06 0.04 -0.05 -0.04 0.01 11 1 0.06 -0.04 -0.02 -0.07 0.06 0.03 -0.04 0.03 0.02 12 1 -0.19 -0.19 0.14 0.19 0.20 -0.16 0.07 0.08 -0.07 13 1 -0.18 0.19 0.14 0.20 -0.20 -0.14 0.10 -0.09 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 16 6 0.00 0.00 0.01 -0.02 0.01 0.01 -0.03 0.02 0.01 17 1 -0.03 0.04 -0.05 0.05 0.21 0.00 0.05 0.28 -0.02 18 1 0.02 -0.03 0.02 0.27 -0.18 0.05 0.35 -0.24 0.08 19 1 0.04 -0.04 -0.07 0.02 -0.21 -0.21 0.04 -0.28 -0.30 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 1 -0.01 0.01 0.00 -0.02 0.02 0.03 -0.04 0.03 0.03 22 1 0.25 0.24 -0.17 -0.08 -0.08 0.07 0.03 0.02 -0.01 23 1 0.27 -0.24 -0.12 -0.09 0.08 0.03 0.02 -0.03 -0.04 24 1 -0.25 -0.24 0.17 -0.08 -0.08 0.07 -0.03 -0.02 0.01 25 1 -0.27 0.24 0.12 -0.09 0.08 0.03 -0.02 0.03 0.04 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 28 6 0.00 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.02 -0.01 29 1 0.03 -0.04 0.05 0.05 0.21 0.00 -0.05 -0.28 0.02 30 1 -0.04 0.04 0.07 0.02 -0.21 -0.21 -0.04 0.28 0.30 31 1 -0.02 0.03 -0.02 0.27 -0.18 0.05 -0.35 0.24 -0.08 32 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 33 1 0.01 -0.01 0.00 -0.02 0.02 0.03 0.04 -0.03 -0.03 34 1 0.19 0.19 -0.14 0.19 0.20 -0.16 -0.07 -0.08 0.07 35 1 0.18 -0.19 -0.14 0.20 -0.20 -0.14 -0.10 0.09 0.05 36 1 0.01 0.02 -0.03 0.02 0.01 -0.05 -0.01 0.01 0.03 37 1 -0.06 0.04 0.02 -0.07 0.06 0.03 0.04 -0.03 -0.02 38 1 -0.04 -0.04 0.04 -0.06 -0.06 0.04 0.05 0.04 -0.01 76 77 78 AU AG AU Frequencies -- 1506.1060 1512.8919 1517.1826 Red. masses -- 1.0695 1.0796 1.0617 Frc consts -- 1.4293 1.4559 1.4398 IR Inten -- 8.0542 0.0000 6.3630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.03 0.00 -0.02 -0.03 0.00 0.03 0.00 0.00 0.01 3 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 4 6 -0.01 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 5 6 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.02 6 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 7 6 0.03 0.00 -0.02 0.03 0.00 -0.03 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 -0.01 -0.04 0.03 -0.02 -0.05 0.05 0.02 0.08 -0.05 10 1 0.02 0.03 -0.04 0.04 0.05 -0.05 -0.02 -0.05 0.07 11 1 0.06 -0.04 -0.01 0.09 -0.05 -0.01 -0.11 0.06 0.00 12 1 -0.20 -0.19 0.14 -0.22 -0.22 0.17 0.04 0.04 -0.04 13 1 -0.18 0.19 0.15 -0.21 0.22 0.17 0.04 -0.04 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.03 17 1 0.03 0.21 -0.02 0.02 0.07 0.00 0.23 0.01 0.33 18 1 0.26 -0.19 0.07 0.10 -0.08 0.03 0.22 0.03 -0.13 19 1 0.03 -0.22 -0.23 0.00 -0.09 -0.08 -0.21 0.01 0.20 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.05 0.04 0.02 -0.05 0.05 0.02 0.00 -0.03 -0.05 22 1 0.09 0.09 -0.06 -0.20 -0.19 0.14 0.17 0.17 -0.12 23 1 0.09 -0.09 -0.06 -0.22 0.19 0.08 0.18 -0.16 -0.07 24 1 0.09 0.09 -0.06 0.20 0.19 -0.14 0.17 0.17 -0.12 25 1 0.09 -0.09 -0.06 0.22 -0.19 -0.08 0.18 -0.16 -0.07 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 28 6 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.02 0.00 -0.03 29 1 0.03 0.21 -0.02 -0.02 -0.07 0.00 0.23 0.01 0.33 30 1 0.03 -0.22 -0.23 0.00 0.09 0.08 -0.21 0.01 0.20 31 1 0.26 -0.19 0.07 -0.10 0.08 -0.03 0.22 0.03 -0.13 32 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.05 0.04 0.02 0.05 -0.05 -0.02 0.00 -0.03 -0.05 34 1 -0.20 -0.19 0.14 0.22 0.22 -0.17 0.04 0.04 -0.04 35 1 -0.18 0.19 0.15 0.21 -0.22 -0.17 0.04 -0.04 -0.03 36 1 -0.01 -0.04 0.03 0.02 0.05 -0.05 0.02 0.08 -0.05 37 1 0.06 -0.04 -0.01 -0.09 0.05 0.01 -0.11 0.06 0.00 38 1 0.02 0.03 -0.04 -0.04 -0.05 0.05 -0.02 -0.05 0.07 79 80 81 AG AU AG Frequencies -- 1518.1753 1520.6037 1529.3810 Red. masses -- 1.0481 1.0785 1.0472 Frc consts -- 1.4234 1.4693 1.4432 IR Inten -- 0.0000 12.7118 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 9 1 0.01 0.08 -0.03 0.00 -0.02 -0.01 -0.05 -0.41 0.13 10 1 -0.01 -0.04 0.06 -0.02 -0.01 -0.01 -0.06 0.10 -0.25 11 1 -0.09 0.05 -0.01 0.00 0.00 0.01 0.39 -0.15 0.12 12 1 -0.04 -0.03 0.01 0.11 0.11 -0.07 0.07 0.06 0.01 13 1 -0.03 0.03 0.03 0.10 -0.10 -0.08 0.07 -0.06 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 -0.01 17 1 0.28 0.02 0.40 -0.17 -0.02 -0.24 0.06 0.00 0.09 18 1 0.27 0.03 -0.16 -0.16 -0.03 0.10 0.05 0.01 -0.03 19 1 -0.25 0.01 0.24 0.14 -0.01 -0.14 -0.06 0.00 0.06 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.00 -0.03 0.04 -0.03 0.00 -0.01 0.00 -0.02 22 1 0.03 0.03 -0.02 0.23 0.23 -0.18 0.01 0.01 -0.01 23 1 0.03 -0.03 -0.01 0.25 -0.23 -0.13 0.02 -0.01 0.00 24 1 -0.03 -0.03 0.02 0.23 0.23 -0.18 -0.01 -0.01 0.01 25 1 -0.03 0.03 0.01 0.25 -0.23 -0.13 -0.02 0.01 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 28 6 0.02 0.00 0.03 0.01 0.00 0.02 0.00 0.00 0.01 29 1 -0.28 -0.02 -0.40 -0.17 -0.02 -0.24 -0.06 0.00 -0.09 30 1 0.25 -0.01 -0.24 0.14 -0.01 -0.14 0.06 0.00 -0.06 31 1 -0.27 -0.03 0.16 -0.16 -0.03 0.10 -0.05 -0.01 0.03 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.00 0.03 0.04 -0.03 0.00 0.01 0.00 0.02 34 1 0.04 0.03 -0.01 0.11 0.11 -0.07 -0.07 -0.06 -0.01 35 1 0.03 -0.03 -0.03 0.10 -0.10 -0.08 -0.07 0.06 0.04 36 1 -0.01 -0.08 0.03 0.00 -0.02 -0.01 0.05 0.41 -0.13 37 1 0.09 -0.05 0.01 0.00 0.00 0.01 -0.39 0.15 -0.12 38 1 0.01 0.04 -0.06 -0.02 -0.01 -0.01 0.06 -0.10 0.25 82 83 84 AU AU AG Frequencies -- 1529.4357 1540.9554 1540.9726 Red. masses -- 1.0476 1.0511 1.0511 Frc consts -- 1.4438 1.4706 1.4706 IR Inten -- 14.3628 17.1731 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 2 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 8 6 0.02 -0.03 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 9 1 0.05 0.41 -0.13 -0.10 0.27 0.19 -0.10 0.27 0.20 10 1 0.06 -0.09 0.25 0.43 0.25 0.00 0.43 0.25 0.00 11 1 -0.39 0.15 -0.12 0.14 -0.20 -0.22 0.14 -0.20 -0.22 12 1 -0.07 -0.06 -0.01 0.07 0.06 -0.02 0.07 0.05 -0.02 13 1 -0.08 0.06 0.04 0.07 -0.05 0.01 0.06 -0.05 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.00 -0.09 0.02 0.01 0.02 0.02 0.01 0.02 18 1 -0.06 -0.01 0.03 0.04 -0.02 0.00 0.04 -0.02 0.00 19 1 0.06 0.00 -0.06 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.03 0.01 0.00 0.00 0.01 0.00 0.01 22 1 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 24 1 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 25 1 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.06 0.00 -0.09 0.02 0.01 0.02 -0.02 -0.01 -0.02 30 1 0.06 0.00 -0.06 -0.02 -0.03 -0.01 0.02 0.03 0.01 31 1 -0.06 -0.01 0.03 0.04 -0.02 0.00 -0.04 0.02 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 34 1 -0.07 -0.06 -0.01 0.07 0.06 -0.02 -0.07 -0.05 0.02 35 1 -0.08 0.06 0.04 0.07 -0.05 0.01 -0.06 0.05 -0.01 36 1 0.05 0.41 -0.13 -0.10 0.27 0.19 0.10 -0.27 -0.20 37 1 -0.39 0.15 -0.12 0.14 -0.20 -0.22 -0.14 0.20 0.22 38 1 0.06 -0.09 0.25 0.43 0.25 0.00 -0.43 -0.25 0.00 85 86 87 AU AG AG Frequencies -- 1842.6838 1844.0255 3034.8434 Red. masses -- 11.3810 11.3594 1.0632 Frc consts -- 22.7684 22.7583 5.7697 IR Inten -- 650.7334 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.02 6 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 12 1 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.06 0.10 0.04 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.10 0.04 14 8 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 6 -0.19 0.51 0.08 0.19 -0.51 -0.08 0.00 0.00 0.00 16 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 17 1 0.03 0.19 -0.04 -0.03 -0.19 0.04 0.00 0.00 0.00 18 1 0.04 -0.10 0.05 -0.03 0.10 -0.05 0.00 0.00 0.01 19 1 -0.03 -0.11 -0.04 0.03 0.11 0.04 0.00 0.00 0.00 20 8 0.13 -0.32 -0.06 -0.13 0.32 0.06 0.00 0.00 0.00 21 1 -0.04 0.04 0.03 0.04 -0.04 -0.02 -0.02 -0.02 0.01 22 1 0.00 0.00 0.01 -0.01 0.00 -0.03 0.15 -0.24 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.50 -0.21 24 1 0.00 0.00 0.01 0.01 0.00 0.03 -0.15 0.24 0.07 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.50 0.21 26 8 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 27 6 -0.19 0.51 0.08 -0.19 0.51 0.08 0.00 0.00 0.00 28 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 29 1 0.03 0.19 -0.04 0.03 0.19 -0.04 0.00 0.00 0.00 30 1 -0.03 -0.11 -0.04 -0.03 -0.11 -0.04 0.00 0.00 0.00 31 1 0.04 -0.10 0.05 0.03 -0.10 0.05 0.00 0.00 -0.01 32 8 0.13 -0.32 -0.06 0.13 -0.32 -0.06 0.00 0.00 0.00 33 1 -0.04 0.04 0.03 -0.04 0.04 0.02 0.02 0.02 -0.01 34 1 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.06 -0.10 -0.04 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.10 -0.04 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 38 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 0.01 88 89 90 AU AG AU Frequencies -- 3041.0183 3046.4619 3047.1952 Red. masses -- 1.0619 1.0600 1.0525 Frc consts -- 5.7860 5.7961 5.7579 IR Inten -- 5.8007 0.0000 19.3123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 2 6 0.02 0.00 -0.01 0.04 0.00 -0.03 0.02 0.00 -0.02 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 5 6 -0.03 -0.01 0.02 -0.01 -0.01 0.01 0.02 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 -0.01 -0.04 0.00 0.03 0.02 0.00 -0.02 8 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 9 1 0.01 0.00 0.00 0.04 0.00 0.02 -0.17 -0.01 -0.06 10 1 0.01 -0.02 -0.01 -0.05 0.10 0.04 0.11 -0.19 -0.07 11 1 0.01 0.02 -0.01 -0.08 -0.14 0.06 0.17 0.30 -0.14 12 1 -0.14 0.23 0.09 0.23 -0.39 -0.15 -0.14 0.24 0.09 13 1 -0.11 -0.19 0.08 0.20 0.36 -0.15 -0.15 -0.26 0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.05 -0.07 0.03 -0.03 -0.04 0.02 0.04 0.06 -0.03 22 1 0.15 -0.24 -0.07 0.01 -0.03 -0.01 -0.06 0.10 0.03 23 1 0.25 0.42 -0.17 0.08 0.14 -0.06 -0.12 -0.20 0.08 24 1 0.15 -0.24 -0.07 -0.01 0.03 0.01 -0.06 0.10 0.03 25 1 0.25 0.42 -0.17 -0.08 -0.14 0.06 -0.12 -0.20 0.08 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.05 -0.07 0.03 0.03 0.04 -0.02 0.04 0.06 -0.03 34 1 -0.14 0.23 0.09 -0.23 0.39 0.15 -0.14 0.24 0.09 35 1 -0.11 -0.19 0.08 -0.20 -0.36 0.15 -0.15 -0.26 0.11 36 1 0.01 0.00 0.00 -0.04 0.00 -0.02 -0.17 -0.01 -0.06 37 1 0.01 0.02 -0.01 0.08 0.14 -0.06 0.17 0.30 -0.14 38 1 0.01 -0.02 -0.01 0.05 -0.10 -0.04 0.11 -0.19 -0.07 91 92 93 AG AU AG Frequencies -- 3048.0683 3048.3344 3065.5512 Red. masses -- 1.0409 1.0487 1.0489 Frc consts -- 5.6981 5.7417 5.8075 IR Inten -- 0.0000 89.1746 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.02 0.00 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 7 6 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 8 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 9 1 0.31 0.01 0.11 -0.26 -0.01 -0.09 0.00 0.00 0.00 10 1 -0.14 0.25 0.10 0.11 -0.19 -0.07 0.01 -0.01 -0.01 11 1 -0.23 -0.41 0.19 0.18 0.32 -0.14 0.00 -0.01 0.00 12 1 -0.09 0.15 0.06 0.16 -0.26 -0.10 -0.05 0.08 0.03 13 1 -0.04 -0.08 0.03 0.11 0.20 -0.08 0.03 0.05 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.07 -0.12 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.12 0.26 0.32 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.25 0.19 -0.23 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.03 -0.02 -0.05 -0.08 0.04 -0.16 -0.23 0.11 22 1 0.01 -0.01 0.00 0.04 -0.06 -0.02 -0.03 0.05 0.01 23 1 -0.01 -0.02 0.01 0.10 0.17 -0.07 0.00 0.00 0.00 24 1 -0.01 0.01 0.00 0.04 -0.06 -0.02 0.03 -0.05 -0.01 25 1 0.01 0.02 -0.01 0.10 0.17 -0.07 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.07 0.12 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.25 -0.19 0.23 31 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.12 -0.26 -0.32 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 -0.03 0.02 -0.05 -0.08 0.04 0.16 0.23 -0.11 34 1 0.09 -0.15 -0.06 0.16 -0.26 -0.10 0.05 -0.08 -0.03 35 1 0.04 0.08 -0.03 0.11 0.20 -0.08 -0.03 -0.05 0.02 36 1 -0.31 -0.01 -0.11 -0.26 -0.01 -0.09 0.00 0.00 0.00 37 1 0.23 0.41 -0.19 0.18 0.32 -0.14 0.00 0.01 0.00 38 1 0.14 -0.25 -0.10 0.11 -0.19 -0.07 -0.01 0.01 0.01 94 95 96 AU AG AU Frequencies -- 3065.6786 3075.5567 3076.0091 Red. masses -- 1.0476 1.0808 1.0819 Frc consts -- 5.8010 6.0233 6.0315 IR Inten -- 11.2680 0.0000 11.2963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 3 6 0.01 0.02 -0.01 -0.02 -0.03 0.01 -0.02 -0.03 0.01 4 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 6 0.01 0.02 -0.01 0.02 0.03 -0.01 -0.02 -0.03 0.01 7 6 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 10 1 0.01 -0.01 -0.01 0.04 -0.06 -0.03 -0.04 0.07 0.03 11 1 0.00 -0.01 0.00 -0.02 -0.04 0.02 0.02 0.04 -0.02 12 1 -0.05 0.08 0.03 -0.15 0.24 0.10 0.16 -0.26 -0.11 13 1 0.02 0.04 -0.02 0.14 0.23 -0.10 -0.15 -0.24 0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 0.18 -0.07 -0.12 -0.10 0.03 0.07 0.10 -0.03 -0.06 18 1 0.13 0.27 0.33 -0.06 -0.13 -0.16 0.06 0.12 0.15 19 1 -0.26 0.19 -0.23 0.13 -0.09 0.11 -0.12 0.09 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.14 -0.21 0.10 -0.24 -0.35 0.17 0.23 0.34 -0.16 22 1 -0.04 0.06 0.02 -0.04 0.06 0.02 0.05 -0.08 -0.02 23 1 -0.02 -0.04 0.02 0.01 0.01 0.00 0.03 0.05 -0.02 24 1 -0.04 0.06 0.02 0.04 -0.06 -0.02 0.05 -0.08 -0.02 25 1 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.03 0.05 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 29 1 0.18 -0.07 -0.12 0.10 -0.03 -0.07 0.10 -0.03 -0.06 30 1 -0.26 0.19 -0.23 -0.13 0.09 -0.11 -0.12 0.09 -0.11 31 1 0.13 0.27 0.33 0.06 0.13 0.16 0.06 0.12 0.15 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.14 -0.21 0.10 0.24 0.35 -0.17 0.23 0.34 -0.16 34 1 -0.05 0.08 0.03 0.15 -0.24 -0.10 0.16 -0.26 -0.11 35 1 0.02 0.04 -0.02 -0.14 -0.23 0.10 -0.15 -0.24 0.11 36 1 0.00 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 37 1 0.00 -0.01 0.00 0.02 0.04 -0.02 0.02 0.04 -0.02 38 1 0.01 -0.01 -0.01 -0.04 0.06 0.03 -0.04 0.07 0.03 97 98 99 AG AU AG Frequencies -- 3080.5213 3086.4146 3094.0118 Red. masses -- 1.0949 1.0932 1.0956 Frc consts -- 6.1216 6.1354 6.1794 IR Inten -- 0.0000 25.3772 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.02 0.03 -0.01 4 6 0.01 -0.05 -0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 5 6 -0.01 0.05 0.01 -0.01 0.03 0.00 0.01 -0.03 0.00 6 6 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.01 7 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 8 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 9 1 -0.06 0.00 -0.02 -0.10 0.00 -0.04 -0.10 0.00 -0.04 10 1 0.05 -0.08 -0.03 0.07 -0.12 -0.05 0.08 -0.13 -0.05 11 1 -0.02 -0.03 0.01 -0.03 -0.06 0.03 -0.05 -0.09 0.04 12 1 -0.09 0.14 0.06 -0.14 0.21 0.09 -0.13 0.20 0.08 13 1 0.14 0.22 -0.10 0.18 0.29 -0.13 0.13 0.22 -0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.03 -0.01 -0.02 0.04 -0.01 -0.03 0.03 -0.01 -0.02 18 1 0.02 0.03 0.04 0.02 0.05 0.06 0.01 0.03 0.04 19 1 -0.03 0.02 -0.03 -0.05 0.03 -0.04 -0.03 0.02 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.10 0.14 -0.07 0.20 0.29 -0.14 0.20 0.30 -0.14 22 1 0.28 -0.43 -0.14 0.16 -0.24 -0.07 -0.18 0.28 0.09 23 1 -0.11 -0.17 0.07 -0.04 -0.06 0.03 0.09 0.14 -0.07 24 1 -0.28 0.43 0.14 0.16 -0.24 -0.07 0.18 -0.28 -0.09 25 1 0.11 0.17 -0.07 -0.04 -0.06 0.03 -0.09 -0.14 0.07 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 -0.03 0.01 0.02 0.04 -0.01 -0.03 -0.03 0.01 0.02 30 1 0.03 -0.02 0.03 -0.05 0.03 -0.04 0.03 -0.02 0.03 31 1 -0.02 -0.03 -0.04 0.02 0.05 0.06 -0.01 -0.03 -0.04 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.10 -0.14 0.07 0.20 0.29 -0.14 -0.20 -0.30 0.14 34 1 0.09 -0.14 -0.06 -0.14 0.21 0.09 0.13 -0.20 -0.08 35 1 -0.14 -0.22 0.10 0.18 0.29 -0.13 -0.13 -0.22 0.09 36 1 0.06 0.00 0.02 -0.10 0.00 -0.04 0.10 0.00 0.04 37 1 0.02 0.03 -0.01 -0.03 -0.06 0.03 0.05 0.09 -0.04 38 1 -0.05 0.08 0.03 0.07 -0.12 -0.05 -0.08 0.13 0.05 100 101 102 AU AG AU Frequencies -- 3106.4296 3114.8782 3115.3503 Red. masses -- 1.1005 1.0995 1.0996 Frc consts -- 6.2571 6.2855 6.2880 IR Inten -- 34.3971 0.0000 108.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.04 0.04 0.01 -0.04 -0.04 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 6 0.01 0.02 0.00 -0.04 -0.04 -0.01 -0.04 -0.04 -0.01 9 1 -0.13 0.00 -0.05 0.45 0.00 0.16 0.44 0.00 0.16 10 1 0.07 -0.11 -0.05 -0.10 0.15 0.07 -0.09 0.13 0.06 11 1 -0.07 -0.12 0.06 0.18 0.34 -0.16 0.17 0.32 -0.15 12 1 -0.05 0.07 0.03 -0.05 0.08 0.03 -0.06 0.09 0.04 13 1 0.04 0.06 -0.02 0.09 0.15 -0.07 0.10 0.16 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 18 1 0.00 0.01 0.01 0.01 0.02 0.02 0.01 0.02 0.02 19 1 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.11 0.17 -0.08 0.05 0.07 -0.03 0.06 0.09 -0.04 22 1 -0.28 0.42 0.13 -0.02 0.03 0.01 -0.07 0.10 0.03 23 1 0.16 0.25 -0.11 0.01 0.02 -0.01 0.05 0.07 -0.03 24 1 -0.28 0.42 0.13 0.02 -0.03 -0.01 -0.07 0.10 0.03 25 1 0.16 0.25 -0.11 -0.01 -0.02 0.01 0.05 0.07 -0.03 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 30 1 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 31 1 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.02 0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.11 0.17 -0.08 -0.05 -0.07 0.03 0.06 0.09 -0.04 34 1 -0.05 0.07 0.03 0.05 -0.08 -0.03 -0.06 0.09 0.04 35 1 0.04 0.06 -0.02 -0.09 -0.15 0.07 0.10 0.16 -0.07 36 1 -0.13 0.00 -0.05 -0.45 0.00 -0.16 0.44 0.00 0.16 37 1 -0.07 -0.12 0.06 -0.18 -0.34 0.16 0.17 0.32 -0.15 38 1 0.07 -0.11 -0.05 0.10 -0.15 -0.07 -0.09 0.13 0.06 103 104 105 AG AU AG Frequencies -- 3130.1516 3130.1905 3131.1175 Red. masses -- 1.1009 1.1008 1.1021 Frc consts -- 6.3554 6.3550 6.3662 IR Inten -- 0.0000 26.5575 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 0.02 0.00 -0.04 0.04 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 -0.02 0.02 0.00 -0.01 0.02 0.00 0.04 -0.04 0.00 9 1 0.13 0.01 0.05 0.11 0.01 0.04 -0.34 -0.02 -0.13 10 1 0.10 -0.18 -0.08 0.09 -0.16 -0.07 -0.24 0.42 0.18 11 1 -0.03 -0.05 0.02 -0.03 -0.05 0.02 0.05 0.07 -0.04 12 1 0.02 -0.04 -0.01 0.02 -0.03 -0.01 -0.05 0.08 0.03 13 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.02 0.04 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.00 -0.05 -0.03 0.00 -0.05 -0.01 0.00 -0.02 17 1 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 18 1 0.12 0.28 0.32 0.12 0.28 0.33 0.05 0.12 0.14 19 1 0.31 -0.24 0.27 0.31 -0.25 0.28 0.13 -0.10 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 22 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.00 0.05 -0.03 0.00 -0.05 0.01 0.00 0.02 29 1 0.03 -0.01 -0.01 -0.03 0.01 0.01 0.01 0.00 0.00 30 1 -0.31 0.24 -0.27 0.31 -0.25 0.28 -0.13 0.10 -0.11 31 1 -0.12 -0.28 -0.32 0.12 0.28 0.33 -0.05 -0.12 -0.14 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 34 1 -0.02 0.04 0.01 0.02 -0.03 -0.01 0.05 -0.08 -0.03 35 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.02 36 1 -0.13 -0.01 -0.05 0.11 0.01 0.04 0.34 0.02 0.13 37 1 0.03 0.05 -0.02 -0.03 -0.05 0.02 -0.05 -0.07 0.04 38 1 -0.10 0.18 0.08 0.09 -0.16 -0.07 0.24 -0.42 -0.18 106 107 108 AU AU AG Frequencies -- 3131.1881 3181.2079 3181.2337 Red. masses -- 1.1022 1.1011 1.1011 Frc consts -- 6.3670 6.5654 6.5655 IR Inten -- 47.8945 14.4169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.34 -0.02 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 0.43 0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 -0.05 0.03 0.03 -0.05 0.03 0.03 17 1 -0.01 0.00 0.00 0.53 -0.17 -0.35 0.53 -0.17 -0.35 18 1 0.04 0.10 0.12 -0.05 -0.10 -0.12 -0.05 -0.10 -0.12 19 1 0.11 -0.09 0.10 0.12 -0.09 0.12 0.12 -0.09 0.12 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 22 1 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.00 -0.02 -0.05 0.03 0.03 0.05 -0.03 -0.03 29 1 -0.01 0.00 0.00 0.53 -0.17 -0.35 -0.53 0.17 0.35 30 1 0.11 -0.09 0.10 0.12 -0.09 0.12 -0.12 0.09 -0.12 31 1 0.04 0.10 0.12 -0.05 -0.10 -0.12 0.05 0.10 0.12 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 34 1 -0.05 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.34 -0.02 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.25 0.43 0.18 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Molecular mass: 230.15181 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2413.652378 7545.578323 9105.075711 X -0.041291 0.932857 0.357872 Y 0.291202 -0.331392 0.897430 Z 0.955770 0.141268 -0.257966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03588 0.01148 0.00951 Rotational constants (GHZ): 0.74772 0.23918 0.19821 Zero-point vibrational energy 873138.8 (Joules/Mol) 208.68517 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.23 43.63 51.25 56.06 74.22 (Kelvin) 83.27 128.80 129.64 171.48 202.58 224.81 299.25 300.12 320.62 333.58 333.83 355.98 379.44 397.18 445.79 530.96 590.06 660.27 691.42 707.41 761.38 813.39 818.89 819.28 820.33 839.48 1074.18 1086.28 1109.19 1176.91 1235.77 1309.02 1329.27 1407.74 1453.46 1453.98 1460.72 1464.37 1489.79 1501.19 1527.08 1536.03 1537.43 1555.23 1601.18 1621.33 1649.32 1650.21 1715.05 1773.88 1827.75 1834.57 1840.90 1877.54 1901.08 1904.44 1935.92 1968.39 2021.18 2030.33 2033.98 2036.72 2044.81 2045.99 2052.48 2071.15 2072.87 2157.92 2164.28 2165.05 2166.95 2176.71 2182.88 2184.31 2187.81 2200.44 2200.51 2217.09 2217.11 2651.21 2653.14 4366.46 4375.34 4383.17 4384.23 4385.48 4385.87 4410.64 4410.82 4425.03 4425.69 4432.18 4440.66 4451.59 4469.45 4481.61 4482.29 4503.58 4503.64 4504.97 4505.08 4577.04 4577.08 Zero-point correction= 0.332561 (Hartree/Particle) Thermal correction to Energy= 0.352165 Thermal correction to Enthalpy= 0.353109 Thermal correction to Gibbs Free Energy= 0.281206 Sum of electronic and zero-point Energies= -771.116901 Sum of electronic and thermal Energies= -771.097297 Sum of electronic and thermal Enthalpies= -771.096353 Sum of electronic and thermal Free Energies= -771.168256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 220.987 69.350 151.332 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.203 Rotational 0.889 2.981 33.472 Vibrational 219.209 63.388 75.658 Vibration 1 0.593 1.987 7.541 Vibration 2 0.594 1.984 5.808 Vibration 3 0.594 1.982 5.489 Vibration 4 0.594 1.981 5.311 Vibration 5 0.596 1.977 4.756 Vibration 6 0.596 1.974 4.528 Vibration 7 0.602 1.957 3.670 Vibration 8 0.602 1.956 3.658 Vibration 9 0.609 1.933 3.114 Vibration 10 0.615 1.912 2.793 Vibration 11 0.620 1.896 2.595 Vibration 12 0.641 1.828 2.061 Vibration 13 0.642 1.828 2.056 Vibration 14 0.649 1.806 1.936 Vibration 15 0.653 1.792 1.865 Vibration 16 0.653 1.792 1.863 Vibration 17 0.661 1.767 1.749 Vibration 18 0.670 1.739 1.637 Vibration 19 0.678 1.718 1.558 Vibration 20 0.699 1.655 1.363 Vibration 21 0.741 1.536 1.084 Vibration 22 0.774 1.448 0.926 Vibration 23 0.817 1.341 0.769 Vibration 24 0.837 1.293 0.709 Vibration 25 0.847 1.268 0.679 Vibration 26 0.884 1.185 0.589 Vibration 27 0.921 1.106 0.513 Vibration 28 0.925 1.098 0.506 Vibration 29 0.925 1.097 0.505 Vibration 30 0.926 1.096 0.504 Vibration 31 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.451128-129 -129.345700 -297.829481 Total V=0 0.418227D+24 23.621412 54.390311 Vib (Bot) 0.713101-144 -144.146849 -331.910386 Vib (Bot) 1 0.163540D+02 1.213625 2.794474 Vib (Bot) 2 0.682813D+01 0.834302 1.921051 Vib (Bot) 3 0.581016D+01 0.764188 1.759608 Vib (Bot) 4 0.531070D+01 0.725152 1.669724 Vib (Bot) 5 0.400686D+01 0.602804 1.388008 Vib (Bot) 6 0.356892D+01 0.552537 1.272264 Vib (Bot) 7 0.229690D+01 0.361141 0.831558 Vib (Bot) 8 0.228173D+01 0.358264 0.824934 Vib (Bot) 9 0.171497D+01 0.234257 0.539396 Vib (Bot) 10 0.144385D+01 0.159523 0.367315 Vib (Bot) 11 0.129532D+01 0.112375 0.258754 Vib (Bot) 12 0.955691D+00 -0.019682 -0.045320 Vib (Bot) 13 0.952704D+00 -0.021042 -0.048452 Vib (Bot) 14 0.886572D+00 -0.052286 -0.120393 Vib (Bot) 15 0.848821D+00 -0.071184 -0.163906 Vib (Bot) 16 0.848121D+00 -0.071542 -0.164732 Vib (Bot) 17 0.789795D+00 -0.102486 -0.235982 Vib (Bot) 18 0.735136D+00 -0.133633 -0.307700 Vib (Bot) 19 0.697912D+00 -0.156199 -0.359662 Vib (Bot) 20 0.610347D+00 -0.214423 -0.493727 Vib (Bot) 21 0.493656D+00 -0.306576 -0.705917 Vib (Bot) 22 0.431361D+00 -0.365159 -0.840810 Vib (Bot) 23 0.370970D+00 -0.430661 -0.991635 Vib (Bot) 24 0.347853D+00 -0.458604 -1.055976 Vib (Bot) 25 0.336731D+00 -0.472716 -1.088470 Vib (Bot) 26 0.302446D+00 -0.519352 -1.195853 Vib (Bot) 27 0.273492D+00 -0.563055 -1.296483 Vib (Bot) 28 0.270633D+00 -0.567618 -1.306990 Vib (Bot) 29 0.270433D+00 -0.567940 -1.307730 Vib (Bot) 30 0.269890D+00 -0.568814 -1.309742 Vib (Bot) 31 0.260258D+00 -0.584596 -1.346083 Vib (V=0) 0.661094D+09 8.820263 20.309406 Vib (V=0) 1 0.168617D+02 1.226900 2.825043 Vib (V=0) 2 0.734641D+01 0.866075 1.994212 Vib (V=0) 3 0.633163D+01 0.801516 1.845558 Vib (V=0) 4 0.583419D+01 0.765980 1.763735 Vib (V=0) 5 0.453794D+01 0.656858 1.512472 Vib (V=0) 6 0.410378D+01 0.613184 1.411908 Vib (V=0) 7 0.285069D+01 0.454950 1.047560 Vib (V=0) 8 0.283587D+01 0.452686 1.042349 Vib (V=0) 9 0.228637D+01 0.359147 0.826966 Vib (V=0) 10 0.202798D+01 0.307063 0.707038 Vib (V=0) 11 0.188847D+01 0.276109 0.635766 Vib (V=0) 12 0.157859D+01 0.198268 0.456529 Vib (V=0) 13 0.157594D+01 0.197539 0.454851 Vib (V=0) 14 0.151785D+01 0.181228 0.417292 Vib (V=0) 15 0.148514D+01 0.171767 0.395508 Vib (V=0) 16 0.148454D+01 0.171590 0.395102 Vib (V=0) 17 0.143476D+01 0.156779 0.360997 Vib (V=0) 18 0.138906D+01 0.142720 0.328626 Vib (V=0) 19 0.135853D+01 0.133071 0.306406 Vib (V=0) 20 0.128900D+01 0.110254 0.253868 Vib (V=0) 21 0.120264D+01 0.080134 0.184515 Vib (V=0) 22 0.116036D+01 0.064592 0.148728 Vib (V=0) 23 0.112259D+01 0.050221 0.115639 Vib (V=0) 24 0.110910D+01 0.044970 0.103548 Vib (V=0) 25 0.110282D+01 0.042503 0.097868 Vib (V=0) 26 0.108436D+01 0.035172 0.080988 Vib (V=0) 27 0.106991D+01 0.029347 0.067575 Vib (V=0) 28 0.106854D+01 0.028792 0.066297 Vib (V=0) 29 0.106845D+01 0.028754 0.066208 Vib (V=0) 30 0.106819D+01 0.028649 0.065966 Vib (V=0) 31 0.106368D+01 0.026811 0.061734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137239D+09 8.137477 18.737233 Rotational 0.460969D+07 6.663672 15.343671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007040 -0.000003679 0.000001013 2 6 0.000002876 -0.000003184 0.000011829 3 6 -0.000025598 0.000034523 0.000011413 4 6 0.000003155 0.000000232 -0.000004463 5 6 -0.000003155 -0.000000232 0.000004463 6 6 0.000025598 -0.000034523 -0.000011413 7 6 -0.000002876 0.000003184 -0.000011829 8 6 0.000007040 0.000003679 -0.000001013 9 1 0.000002629 0.000001205 -0.000005186 10 1 0.000008679 -0.000000939 -0.000001582 11 1 0.000005631 0.000004532 -0.000003045 12 1 0.000001775 0.000003622 0.000001294 13 1 0.000003176 -0.000002931 -0.000002604 14 8 -0.000017614 0.000031266 0.000012624 15 6 0.000031536 -0.000038323 -0.000011444 16 6 0.000017991 0.000013502 -0.000013813 17 1 0.000004836 0.000001173 0.000004703 18 1 -0.000000882 0.000005774 0.000010009 19 1 -0.000001346 0.000008172 0.000006691 20 8 -0.000005434 0.000022030 0.000009165 21 1 0.000003051 0.000008220 0.000001532 22 1 -0.000000705 0.000001441 -0.000001650 23 1 -0.000000772 -0.000003118 -0.000002294 24 1 0.000000705 -0.000001441 0.000001650 25 1 0.000000772 0.000003118 0.000002294 26 8 0.000017614 -0.000031266 -0.000012624 27 6 -0.000031536 0.000038323 0.000011444 28 6 -0.000017991 -0.000013502 0.000013813 29 1 -0.000004836 -0.000001173 -0.000004703 30 1 0.000001346 -0.000008172 -0.000006691 31 1 0.000000882 -0.000005774 -0.000010009 32 8 0.000005434 -0.000022030 -0.000009165 33 1 -0.000003051 -0.000008220 -0.000001532 34 1 -0.000001775 -0.000003622 -0.000001294 35 1 -0.000003176 0.000002931 0.000002604 36 1 -0.000002629 -0.000001205 0.000005186 37 1 -0.000005631 -0.000004532 0.000003045 38 1 -0.000008679 0.000000939 0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038323 RMS 0.000011980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022973 RMS 0.000005261 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00095 0.00153 0.00157 0.00217 0.00232 Eigenvalues --- 0.00254 0.00259 0.00294 0.00302 0.00307 Eigenvalues --- 0.00335 0.01670 0.01685 0.03169 0.03415 Eigenvalues --- 0.03420 0.03731 0.03939 0.03990 0.04009 Eigenvalues --- 0.04041 0.04190 0.04205 0.04677 0.04680 Eigenvalues --- 0.04781 0.04783 0.04834 0.04834 0.05751 Eigenvalues --- 0.05760 0.05988 0.05989 0.06108 0.06118 Eigenvalues --- 0.06772 0.06946 0.07312 0.07442 0.07539 Eigenvalues --- 0.07769 0.10054 0.10763 0.11057 0.12528 Eigenvalues --- 0.12529 0.12607 0.12611 0.13006 0.13072 Eigenvalues --- 0.13083 0.13907 0.13912 0.14048 0.14078 Eigenvalues --- 0.16191 0.16251 0.17572 0.18045 0.18489 Eigenvalues --- 0.18795 0.18805 0.19712 0.19749 0.21356 Eigenvalues --- 0.21599 0.21654 0.21703 0.22219 0.27134 Eigenvalues --- 0.27515 0.27805 0.28165 0.28231 0.28439 Eigenvalues --- 0.30136 0.30500 0.30917 0.31763 0.32365 Eigenvalues --- 0.32960 0.32989 0.33165 0.33206 0.33519 Eigenvalues --- 0.33542 0.33714 0.33725 0.33884 0.33968 Eigenvalues --- 0.34066 0.34075 0.34104 0.34114 0.34471 Eigenvalues --- 0.34520 0.34613 0.34620 0.34839 0.34851 Eigenvalues --- 0.35685 0.35685 0.37507 0.37510 0.52613 Eigenvalues --- 0.52677 0.90247 0.90286 Angle between quadratic step and forces= 76.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035397 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89350 0.00000 0.00000 0.00001 0.00001 2.89351 R2 2.06942 0.00000 0.00000 -0.00001 -0.00001 2.06941 R3 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R4 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R5 2.89564 -0.00001 0.00000 -0.00005 -0.00005 2.89559 R6 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 R7 2.07390 0.00000 0.00000 -0.00001 -0.00001 2.07389 R8 2.89519 0.00000 0.00000 -0.00004 -0.00004 2.89515 R9 2.73895 0.00002 0.00000 0.00014 0.00014 2.73908 R10 2.07022 0.00000 0.00000 -0.00002 -0.00002 2.07020 R11 2.89525 0.00000 0.00000 0.00001 0.00001 2.89526 R12 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R13 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R14 2.89519 0.00000 0.00000 -0.00004 -0.00004 2.89515 R15 2.07202 0.00000 0.00000 0.00000 0.00000 2.07202 R16 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R17 2.89564 -0.00001 0.00000 -0.00005 -0.00005 2.89559 R18 2.73895 0.00002 0.00000 0.00014 0.00014 2.73908 R19 2.07022 0.00000 0.00000 -0.00002 -0.00002 2.07020 R20 2.89350 0.00000 0.00000 0.00001 0.00001 2.89351 R21 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 R22 2.07390 0.00000 0.00000 -0.00001 -0.00001 2.07389 R23 2.06942 0.00000 0.00000 -0.00001 -0.00001 2.06941 R24 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R25 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R26 2.57126 -0.00002 0.00000 -0.00007 -0.00007 2.57119 R27 2.87093 -0.00001 0.00000 -0.00005 -0.00005 2.87088 R28 2.28245 0.00002 0.00000 0.00004 0.00004 2.28249 R29 2.06021 0.00000 0.00000 0.00001 0.00001 2.06021 R30 2.07012 -0.00001 0.00000 -0.00002 -0.00002 2.07010 R31 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R32 2.57126 -0.00002 0.00000 -0.00007 -0.00007 2.57119 R33 2.87093 -0.00001 0.00000 -0.00005 -0.00005 2.87088 R34 2.28245 0.00002 0.00000 0.00004 0.00004 2.28249 R35 2.06021 0.00000 0.00000 0.00001 0.00001 2.06021 R36 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R37 2.07012 -0.00001 0.00000 -0.00002 -0.00002 2.07010 A1 1.93195 0.00000 0.00000 0.00001 0.00001 1.93195 A2 1.94524 0.00000 0.00000 -0.00002 -0.00002 1.94522 A3 1.94143 0.00000 0.00000 0.00002 0.00002 1.94145 A4 1.87477 0.00000 0.00000 0.00000 0.00000 1.87478 A5 1.87833 0.00000 0.00000 0.00000 0.00000 1.87833 A6 1.88937 0.00000 0.00000 -0.00001 -0.00001 1.88936 A7 1.99467 -0.00001 0.00000 -0.00004 -0.00004 1.99463 A8 1.91653 0.00000 0.00000 -0.00003 -0.00003 1.91651 A9 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A10 1.88026 0.00000 0.00000 0.00003 0.00003 1.88029 A11 1.88737 0.00000 0.00000 0.00004 0.00004 1.88741 A12 1.86360 0.00000 0.00000 0.00000 0.00000 1.86360 A13 1.96044 0.00001 0.00000 0.00009 0.00009 1.96053 A14 1.88859 -0.00001 0.00000 -0.00009 -0.00009 1.88851 A15 1.91160 0.00000 0.00000 0.00001 0.00001 1.91161 A16 1.87683 0.00000 0.00000 -0.00002 -0.00002 1.87681 A17 1.90888 0.00000 0.00000 0.00006 0.00006 1.90894 A18 1.91693 0.00000 0.00000 -0.00006 -0.00006 1.91687 A19 1.98770 0.00000 0.00000 0.00002 0.00002 1.98771 A20 1.88505 0.00000 0.00000 0.00001 0.00001 1.88506 A21 1.88495 0.00000 0.00000 -0.00001 -0.00001 1.88495 A22 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A23 1.91780 0.00000 0.00000 -0.00001 -0.00001 1.91779 A24 1.87303 0.00000 0.00000 -0.00001 -0.00001 1.87302 A25 1.98770 0.00000 0.00000 0.00002 0.00002 1.98771 A26 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A27 1.91780 0.00000 0.00000 -0.00001 -0.00001 1.91779 A28 1.88505 0.00000 0.00000 0.00001 0.00001 1.88506 A29 1.88495 0.00000 0.00000 -0.00001 -0.00001 1.88495 A30 1.87303 0.00000 0.00000 -0.00001 -0.00001 1.87302 A31 1.96044 0.00001 0.00000 0.00009 0.00009 1.96053 A32 1.87683 0.00000 0.00000 -0.00002 -0.00002 1.87681 A33 1.90888 0.00000 0.00000 0.00006 0.00006 1.90894 A34 1.88859 -0.00001 0.00000 -0.00009 -0.00009 1.88851 A35 1.91160 0.00000 0.00000 0.00001 0.00001 1.91161 A36 1.91693 0.00000 0.00000 -0.00006 -0.00006 1.91687 A37 1.99467 -0.00001 0.00000 -0.00004 -0.00004 1.99463 A38 1.88026 0.00000 0.00000 0.00003 0.00003 1.88029 A39 1.88737 0.00000 0.00000 0.00004 0.00004 1.88741 A40 1.91653 0.00000 0.00000 -0.00003 -0.00003 1.91651 A41 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A42 1.86360 0.00000 0.00000 0.00000 0.00000 1.86360 A43 1.93195 0.00000 0.00000 0.00001 0.00001 1.93195 A44 1.94143 0.00000 0.00000 0.00002 0.00002 1.94145 A45 1.94524 0.00000 0.00000 -0.00002 -0.00002 1.94522 A46 1.87833 0.00000 0.00000 0.00000 0.00000 1.87833 A47 1.87477 0.00000 0.00000 0.00000 0.00000 1.87478 A48 1.88937 0.00000 0.00000 -0.00001 -0.00001 1.88936 A49 2.18519 -0.00001 0.00000 -0.00006 -0.00006 2.18512 A50 2.07853 0.00001 0.00000 0.00008 0.00008 2.07861 A51 2.06390 0.00000 0.00000 0.00000 0.00000 2.06391 A52 2.14074 -0.00001 0.00000 -0.00008 -0.00008 2.14066 A53 1.87481 0.00000 0.00000 -0.00002 -0.00002 1.87480 A54 1.94952 0.00001 0.00000 0.00013 0.00013 1.94965 A55 1.95133 0.00000 0.00000 -0.00002 -0.00002 1.95132 A56 1.90218 -0.00001 0.00000 -0.00004 -0.00004 1.90214 A57 1.90482 -0.00001 0.00000 -0.00011 -0.00011 1.90472 A58 1.88051 0.00000 0.00000 0.00004 0.00004 1.88054 A59 2.18519 -0.00001 0.00000 -0.00006 -0.00006 2.18512 A60 2.07853 0.00001 0.00000 0.00008 0.00008 2.07861 A61 2.06390 0.00000 0.00000 0.00000 0.00000 2.06391 A62 2.14074 -0.00001 0.00000 -0.00008 -0.00008 2.14066 A63 1.87481 0.00000 0.00000 -0.00002 -0.00002 1.87480 A64 1.95133 0.00000 0.00000 -0.00002 -0.00002 1.95132 A65 1.94952 0.00001 0.00000 0.00013 0.00013 1.94965 A66 1.90482 -0.00001 0.00000 -0.00011 -0.00011 1.90472 A67 1.90218 -0.00001 0.00000 -0.00004 -0.00004 1.90214 A68 1.88051 0.00000 0.00000 0.00004 0.00004 1.88054 D1 -3.13847 0.00000 0.00000 0.00021 0.00021 -3.13827 D2 -1.02355 0.00000 0.00000 0.00019 0.00019 -1.02336 D3 1.02055 0.00000 0.00000 0.00018 0.00018 1.02073 D4 -1.05304 0.00000 0.00000 0.00020 0.00020 -1.05284 D5 1.06187 0.00000 0.00000 0.00019 0.00019 1.06206 D6 3.10598 0.00000 0.00000 0.00018 0.00018 3.10615 D7 1.05731 0.00000 0.00000 0.00018 0.00018 1.05750 D8 -3.11095 0.00000 0.00000 0.00017 0.00017 -3.11078 D9 -1.06685 0.00000 0.00000 0.00016 0.00016 -1.06669 D10 3.10372 0.00000 0.00000 0.00017 0.00017 3.10390 D11 -1.11036 0.00000 0.00000 0.00015 0.00015 -1.11021 D12 0.97897 0.00000 0.00000 0.00003 0.00003 0.97899 D13 0.96888 0.00000 0.00000 0.00021 0.00021 0.96910 D14 3.03798 0.00000 0.00000 0.00019 0.00019 3.03818 D15 -1.15588 0.00000 0.00000 0.00007 0.00007 -1.15581 D16 -1.03935 0.00000 0.00000 0.00018 0.00018 -1.03917 D17 1.02975 0.00000 0.00000 0.00015 0.00015 1.02990 D18 3.11908 0.00000 0.00000 0.00003 0.00003 3.11911 D19 -3.11399 0.00000 0.00000 -0.00004 -0.00004 -3.11404 D20 -0.98658 0.00000 0.00000 -0.00002 -0.00002 -0.98660 D21 1.03392 0.00000 0.00000 -0.00004 -0.00004 1.03388 D22 1.09318 0.00000 0.00000 0.00002 0.00002 1.09320 D23 -3.06260 0.00000 0.00000 0.00004 0.00004 -3.06256 D24 -1.04210 0.00000 0.00000 0.00002 0.00002 -1.04207 D25 -0.98768 0.00000 0.00000 0.00007 0.00007 -0.98761 D26 1.13973 0.00000 0.00000 0.00009 0.00009 1.13982 D27 -3.12296 0.00000 0.00000 0.00007 0.00007 -3.12288 D28 2.02869 0.00000 0.00000 0.00011 0.00011 2.02880 D29 -2.13298 0.00000 0.00000 0.00016 0.00016 -2.13282 D30 -0.05728 0.00000 0.00000 0.00019 0.00019 -0.05709 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -1.02892 0.00000 0.00000 0.00002 0.00002 -1.02889 D33 1.02449 0.00000 0.00000 0.00000 0.00000 1.02449 D34 1.02892 0.00000 0.00000 -0.00002 -0.00002 1.02889 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.08819 0.00000 0.00000 -0.00002 -0.00002 -1.08821 D37 -1.02449 0.00000 0.00000 0.00000 0.00000 -1.02449 D38 1.08819 0.00000 0.00000 0.00002 0.00002 1.08821 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.11399 0.00000 0.00000 0.00004 0.00004 3.11404 D41 -1.09318 0.00000 0.00000 -0.00002 -0.00002 -1.09320 D42 0.98768 0.00000 0.00000 -0.00007 -0.00007 0.98761 D43 0.98658 0.00000 0.00000 0.00002 0.00002 0.98660 D44 3.06260 0.00000 0.00000 -0.00004 -0.00004 3.06256 D45 -1.13973 0.00000 0.00000 -0.00009 -0.00009 -1.13982 D46 -1.03392 0.00000 0.00000 0.00004 0.00004 -1.03388 D47 1.04210 0.00000 0.00000 -0.00002 -0.00002 1.04207 D48 3.12296 0.00000 0.00000 -0.00007 -0.00007 3.12288 D49 -3.10372 0.00000 0.00000 -0.00017 -0.00017 -3.10390 D50 -0.96888 0.00000 0.00000 -0.00021 -0.00021 -0.96910 D51 1.03935 0.00000 0.00000 -0.00018 -0.00018 1.03917 D52 1.11036 0.00000 0.00000 -0.00015 -0.00015 1.11021 D53 -3.03798 0.00000 0.00000 -0.00019 -0.00019 -3.03818 D54 -1.02975 0.00000 0.00000 -0.00015 -0.00015 -1.02990 D55 -0.97897 0.00000 0.00000 -0.00003 -0.00003 -0.97899 D56 1.15588 0.00000 0.00000 -0.00007 -0.00007 1.15581 D57 -3.11908 0.00000 0.00000 -0.00003 -0.00003 -3.11911 D58 2.13298 0.00000 0.00000 -0.00016 -0.00016 2.13282 D59 -2.02869 0.00000 0.00000 -0.00011 -0.00011 -2.02880 D60 0.05728 0.00000 0.00000 -0.00019 -0.00019 0.05709 D61 3.13847 0.00000 0.00000 -0.00021 -0.00021 3.13827 D62 -1.05731 0.00000 0.00000 -0.00018 -0.00018 -1.05750 D63 1.05304 0.00000 0.00000 -0.00020 -0.00020 1.05284 D64 1.02355 0.00000 0.00000 -0.00019 -0.00019 1.02336 D65 3.11095 0.00000 0.00000 -0.00017 -0.00017 3.11078 D66 -1.06187 0.00000 0.00000 -0.00019 -0.00019 -1.06206 D67 -1.02055 0.00000 0.00000 -0.00018 -0.00018 -1.02073 D68 1.06685 0.00000 0.00000 -0.00016 -0.00016 1.06669 D69 -3.10598 0.00000 0.00000 -0.00018 -0.00018 -3.10615 D70 0.00266 0.00000 0.00000 -0.00032 -0.00032 0.00234 D71 -3.13484 0.00000 0.00000 -0.00034 -0.00034 -3.13518 D72 3.13047 0.00000 0.00000 0.00058 0.00058 3.13105 D73 -1.06772 0.00000 0.00000 0.00060 0.00060 -1.06711 D74 1.04116 0.00001 0.00000 0.00074 0.00074 1.04189 D75 -0.01541 0.00000 0.00000 0.00060 0.00060 -0.01480 D76 2.06960 0.00000 0.00000 0.00062 0.00062 2.07022 D77 -2.10472 0.00001 0.00000 0.00076 0.00076 -2.10396 D78 -0.00266 0.00000 0.00000 0.00032 0.00032 -0.00234 D79 3.13484 0.00000 0.00000 0.00034 0.00034 3.13518 D80 -3.13047 0.00000 0.00000 -0.00058 -0.00058 -3.13105 D81 -1.04116 -0.00001 0.00000 -0.00074 -0.00074 -1.04189 D82 1.06772 0.00000 0.00000 -0.00060 -0.00060 1.06711 D83 0.01541 0.00000 0.00000 -0.00060 -0.00060 0.01480 D84 2.10472 -0.00001 0.00000 -0.00076 -0.00076 2.10396 D85 -2.06960 0.00000 0.00000 -0.00062 -0.00062 -2.07022 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.302403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,36) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,38) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,35) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5321 -DE/DX = 0.0 ! ! R9 R(3,26) 1.4494 -DE/DX = 0.0 ! ! R10 R(3,33) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5321 -DE/DX = 0.0 ! ! R12 R(4,24) 1.0965 -DE/DX = 0.0 ! ! R13 R(4,25) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5321 -DE/DX = 0.0 ! ! R15 R(5,22) 1.0965 -DE/DX = 0.0 ! ! R16 R(5,23) 1.0989 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5323 -DE/DX = 0.0 ! ! R18 R(6,14) 1.4494 -DE/DX = 0.0 ! ! R19 R(6,21) 1.0955 -DE/DX = 0.0 ! ! R20 R(7,8) 1.5312 -DE/DX = 0.0 ! ! R21 R(7,12) 1.0979 -DE/DX = 0.0 ! ! R22 R(7,13) 1.0975 -DE/DX = 0.0 ! ! R23 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R24 R(8,10) 1.0949 -DE/DX = 0.0 ! ! R25 R(8,11) 1.0974 -DE/DX = 0.0 ! ! R26 R(14,15) 1.3607 -DE/DX = 0.0 ! ! R27 R(15,16) 1.5192 -DE/DX = 0.0 ! ! R28 R(15,20) 1.2078 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0902 -DE/DX = 0.0 ! ! R30 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R31 R(16,19) 1.0949 -DE/DX = 0.0 ! ! R32 R(26,27) 1.3607 -DE/DX = 0.0 ! ! R33 R(27,28) 1.5192 -DE/DX = 0.0 ! ! R34 R(27,32) 1.2078 -DE/DX = 0.0 ! ! R35 R(28,29) 1.0902 -DE/DX = 0.0 ! ! R36 R(28,30) 1.0949 -DE/DX = 0.0 ! ! R37 R(28,31) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,36) 110.6924 -DE/DX = 0.0 ! ! A2 A(2,1,37) 111.454 -DE/DX = 0.0 ! ! A3 A(2,1,38) 111.2358 -DE/DX = 0.0 ! ! A4 A(36,1,37) 107.4166 -DE/DX = 0.0 ! ! A5 A(36,1,38) 107.6201 -DE/DX = 0.0 ! ! A6 A(37,1,38) 108.2531 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2863 -DE/DX = 0.0 ! ! A8 A(1,2,34) 109.8092 -DE/DX = 0.0 ! ! A9 A(1,2,35) 109.8091 -DE/DX = 0.0 ! ! A10 A(3,2,34) 107.731 -DE/DX = 0.0 ! ! A11 A(3,2,35) 108.1385 -DE/DX = 0.0 ! ! A12 A(34,2,35) 106.7763 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3251 -DE/DX = 0.0 ! ! A14 A(2,3,26) 108.2085 -DE/DX = 0.0 ! ! A15 A(2,3,33) 109.5265 -DE/DX = 0.0 ! ! A16 A(4,3,26) 107.5343 -DE/DX = 0.0 ! ! A17 A(4,3,33) 109.3705 -DE/DX = 0.0 ! ! A18 A(26,3,33) 109.8323 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8867 -DE/DX = 0.0 ! ! A20 A(3,4,24) 108.0054 -DE/DX = 0.0 ! ! A21 A(3,4,25) 107.9999 -DE/DX = 0.0 ! ! A22 A(5,4,24) 109.5264 -DE/DX = 0.0 ! ! A23 A(5,4,25) 109.8819 -DE/DX = 0.0 ! ! A24 A(24,4,25) 107.317 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.8867 -DE/DX = 0.0 ! ! A26 A(4,5,22) 109.5264 -DE/DX = 0.0 ! ! A27 A(4,5,23) 109.8819 -DE/DX = 0.0 ! ! A28 A(6,5,22) 108.0054 -DE/DX = 0.0 ! ! A29 A(6,5,23) 107.9999 -DE/DX = 0.0 ! ! A30 A(22,5,23) 107.317 -DE/DX = 0.0 ! ! A31 A(5,6,7) 112.3251 -DE/DX = 0.0 ! ! A32 A(5,6,14) 107.5343 -DE/DX = 0.0 ! ! A33 A(5,6,21) 109.3705 -DE/DX = 0.0 ! ! A34 A(7,6,14) 108.2085 -DE/DX = 0.0 ! ! A35 A(7,6,21) 109.5265 -DE/DX = 0.0 ! ! A36 A(14,6,21) 109.8323 -DE/DX = 0.0 ! ! A37 A(6,7,8) 114.2863 -DE/DX = 0.0 ! ! A38 A(6,7,12) 107.731 -DE/DX = 0.0 ! ! A39 A(6,7,13) 108.1385 -DE/DX = 0.0 ! ! A40 A(8,7,12) 109.8092 -DE/DX = 0.0 ! ! A41 A(8,7,13) 109.8091 -DE/DX = 0.0 ! ! A42 A(12,7,13) 106.7763 -DE/DX = 0.0 ! ! A43 A(7,8,9) 110.6924 -DE/DX = 0.0 ! ! A44 A(7,8,10) 111.2358 -DE/DX = 0.0 ! ! A45 A(7,8,11) 111.454 -DE/DX = 0.0 ! ! A46 A(9,8,10) 107.6201 -DE/DX = 0.0 ! ! A47 A(9,8,11) 107.4166 -DE/DX = 0.0 ! ! A48 A(10,8,11) 108.2531 -DE/DX = 0.0 ! ! A49 A(6,14,15) 125.2019 -DE/DX = 0.0 ! ! A50 A(14,15,16) 119.0912 -DE/DX = 0.0 ! ! A51 A(14,15,20) 118.2528 -DE/DX = 0.0 ! ! A52 A(16,15,20) 122.6555 -DE/DX = 0.0 ! ! A53 A(15,16,17) 107.419 -DE/DX = 0.0 ! ! A54 A(15,16,18) 111.699 -DE/DX = 0.0 ! ! A55 A(15,16,19) 111.8032 -DE/DX = 0.0 ! ! A56 A(17,16,18) 108.9869 -DE/DX = 0.0 ! ! A57 A(17,16,19) 109.1383 -DE/DX = 0.0 ! ! A58 A(18,16,19) 107.7451 -DE/DX = 0.0 ! ! A59 A(3,26,27) 125.2019 -DE/DX = 0.0 ! ! A60 A(26,27,28) 119.0912 -DE/DX = 0.0 ! ! A61 A(26,27,32) 118.2528 -DE/DX = 0.0 ! ! A62 A(28,27,32) 122.6555 -DE/DX = 0.0 ! ! A63 A(27,28,29) 107.419 -DE/DX = 0.0 ! ! A64 A(27,28,30) 111.8032 -DE/DX = 0.0 ! ! A65 A(27,28,31) 111.699 -DE/DX = 0.0 ! ! A66 A(29,28,30) 109.1383 -DE/DX = 0.0 ! ! A67 A(29,28,31) 108.9869 -DE/DX = 0.0 ! ! A68 A(30,28,31) 107.7451 -DE/DX = 0.0 ! ! D1 D(36,1,2,3) -179.8212 -DE/DX = 0.0 ! ! D2 D(36,1,2,34) -58.6454 -DE/DX = 0.0 ! ! D3 D(36,1,2,35) 58.473 -DE/DX = 0.0 ! ! D4 D(37,1,2,3) -60.3349 -DE/DX = 0.0 ! ! D5 D(37,1,2,34) 60.8409 -DE/DX = 0.0 ! ! D6 D(37,1,2,35) 177.9593 -DE/DX = 0.0 ! ! D7 D(38,1,2,3) 60.5796 -DE/DX = 0.0 ! ! D8 D(38,1,2,34) -178.2445 -DE/DX = 0.0 ! ! D9 D(38,1,2,35) -61.1261 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.8303 -DE/DX = 0.0 ! ! D11 D(1,2,3,26) -63.6189 -DE/DX = 0.0 ! ! D12 D(1,2,3,33) 56.0906 -DE/DX = 0.0 ! ! D13 D(34,2,3,4) 55.5129 -DE/DX = 0.0 ! ! D14 D(34,2,3,26) 174.0637 -DE/DX = 0.0 ! ! D15 D(34,2,3,33) -66.2268 -DE/DX = 0.0 ! ! D16 D(35,2,3,4) -59.5504 -DE/DX = 0.0 ! ! D17 D(35,2,3,26) 59.0003 -DE/DX = 0.0 ! ! D18 D(35,2,3,33) 178.7099 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.4186 -DE/DX = 0.0 ! ! D20 D(2,3,4,24) -56.5269 -DE/DX = 0.0 ! ! D21 D(2,3,4,25) 59.2392 -DE/DX = 0.0 ! ! D22 D(26,3,4,5) 62.6344 -DE/DX = 0.0 ! ! D23 D(26,3,4,24) -175.4739 -DE/DX = 0.0 ! ! D24 D(26,3,4,25) -59.7078 -DE/DX = 0.0 ! ! D25 D(33,3,4,5) -56.5901 -DE/DX = 0.0 ! ! D26 D(33,3,4,24) 65.3017 -DE/DX = 0.0 ! ! D27 D(33,3,4,25) -178.9322 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 116.2353 -DE/DX = 0.0 ! ! D29 D(4,3,26,27) -122.2106 -DE/DX = 0.0 ! ! D30 D(33,3,26,27) -3.2819 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(3,4,5,22) -58.9526 -DE/DX = 0.0 ! ! D33 D(3,4,5,23) 58.6987 -DE/DX = 0.0 ! ! D34 D(24,4,5,6) 58.9526 -DE/DX = 0.0 ! ! D35 D(24,4,5,22) 180.0 -DE/DX = 0.0 ! ! D36 D(24,4,5,23) -62.3486 -DE/DX = 0.0 ! ! D37 D(25,4,5,6) -58.6987 -DE/DX = 0.0 ! ! D38 D(25,4,5,22) 62.3486 -DE/DX = 0.0 ! ! D39 D(25,4,5,23) 180.0 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) 178.4186 -DE/DX = 0.0 ! ! D41 D(4,5,6,14) -62.6344 -DE/DX = 0.0 ! ! D42 D(4,5,6,21) 56.5901 -DE/DX = 0.0 ! ! D43 D(22,5,6,7) 56.5269 -DE/DX = 0.0 ! ! D44 D(22,5,6,14) 175.4739 -DE/DX = 0.0 ! ! D45 D(22,5,6,21) -65.3017 -DE/DX = 0.0 ! ! D46 D(23,5,6,7) -59.2392 -DE/DX = 0.0 ! ! D47 D(23,5,6,14) 59.7078 -DE/DX = 0.0 ! ! D48 D(23,5,6,21) 178.9322 -DE/DX = 0.0 ! ! D49 D(5,6,7,8) -177.8303 -DE/DX = 0.0 ! ! D50 D(5,6,7,12) -55.5129 -DE/DX = 0.0 ! ! D51 D(5,6,7,13) 59.5504 -DE/DX = 0.0 ! ! D52 D(14,6,7,8) 63.6189 -DE/DX = 0.0 ! ! D53 D(14,6,7,12) -174.0637 -DE/DX = 0.0 ! ! D54 D(14,6,7,13) -59.0003 -DE/DX = 0.0 ! ! D55 D(21,6,7,8) -56.0906 -DE/DX = 0.0 ! ! D56 D(21,6,7,12) 66.2268 -DE/DX = 0.0 ! ! D57 D(21,6,7,13) -178.7099 -DE/DX = 0.0 ! ! D58 D(5,6,14,15) 122.2106 -DE/DX = 0.0 ! ! D59 D(7,6,14,15) -116.2353 -DE/DX = 0.0 ! ! D60 D(21,6,14,15) 3.2819 -DE/DX = 0.0 ! ! D61 D(6,7,8,9) 179.8212 -DE/DX = 0.0 ! ! D62 D(6,7,8,10) -60.5796 -DE/DX = 0.0 ! ! D63 D(6,7,8,11) 60.3349 -DE/DX = 0.0 ! ! D64 D(12,7,8,9) 58.6454 -DE/DX = 0.0 ! ! D65 D(12,7,8,10) 178.2445 -DE/DX = 0.0 ! ! D66 D(12,7,8,11) -60.8409 -DE/DX = 0.0 ! ! D67 D(13,7,8,9) -58.473 -DE/DX = 0.0 ! ! D68 D(13,7,8,10) 61.1261 -DE/DX = 0.0 ! ! D69 D(13,7,8,11) -177.9593 -DE/DX = 0.0 ! ! D70 D(6,14,15,16) 0.1526 -DE/DX = 0.0 ! ! D71 D(6,14,15,20) -179.613 -DE/DX = 0.0 ! ! D72 D(14,15,16,17) 179.3625 -DE/DX = 0.0 ! ! D73 D(14,15,16,18) -61.1757 -DE/DX = 0.0 ! ! D74 D(14,15,16,19) 59.6538 -DE/DX = 0.0 ! ! D75 D(20,15,16,17) -0.8827 -DE/DX = 0.0 ! ! D76 D(20,15,16,18) 118.5791 -DE/DX = 0.0 ! ! D77 D(20,15,16,19) -120.5914 -DE/DX = 0.0 ! ! D78 D(3,26,27,28) -0.1526 -DE/DX = 0.0 ! ! D79 D(3,26,27,32) 179.613 -DE/DX = 0.0 ! ! D80 D(26,27,28,29) -179.3625 -DE/DX = 0.0 ! ! D81 D(26,27,28,30) -59.6538 -DE/DX = 0.0 ! ! D82 D(26,27,28,31) 61.1757 -DE/DX = 0.0 ! ! D83 D(32,27,28,29) 0.8827 -DE/DX = 0.0 ! ! D84 D(32,27,28,30) 120.5914 -DE/DX = 0.0 ! ! D85 D(32,27,28,31) -118.5791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C12H22O4\BESSELMAN\23-Jun-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C12H22O4 (3R,6S)-3,6-hexanediacetate\\0,1\C,0.0220532029,-0.0141 885118,-0.0356983086\C,0.0253445198,0.0157418833,1.4951788818\C,1.4232 239107,0.0500165828,2.1218591445\C,1.3736589797,0.132748719,3.65088763 09\C,2.7531871216,0.2076616767,4.3131784329\C,2.7036221907,0.290393813 ,5.8422069194\C,4.1015015815,0.3246685125,6.468887182\C,4.1047928985,0 .3545989075,7.9997643724\H,5.1299885901,0.3750704987,8.3841869076\H,3. 5904031883,1.2431027913,8.3801416524\H,3.6142281755,-0.5326832018,8.41 96067099\H,4.6492829072,-0.5576846436,6.1128202603\H,4.6294333644,1.20 40765362,6.0785712292\O,2.0206232145,1.520247675,6.1910562486\C,0.8965 036095,1.6041905718,6.9530782594\C,0.2800982551,0.3292264795,7.5031376 561\H,-0.5943819376,0.6154078949,8.0879057597\H,-0.033478412,-0.347827 1907,6.7010735954\H,0.9789899542,-0.2159425041,8.1458637894\O,0.426639 0018,2.6973849231,7.1604000189\H,2.1473310497,-0.5678891374,6.23469203 19\H,3.3392110032,-0.6780377138,4.0404992678\H,3.2981830536,1.08715009 29,3.9430121128\H,0.7876350981,1.0184481096,3.9235667961\H,0.828663047 8,-0.7467396972,4.0210539511\O,2.1062228868,-1.1798372793,1.7730098153 \C,3.2303424919,-1.263780176,1.0109878045\C,3.8467478462,0.0111839162, 0.4609284078\H,4.7212280389,-0.2749974992,-0.1238396959\H,3.1478561471 ,0.5563528998,-0.1817977255\H,4.1603245134,0.6882375864,1.2629924685\O ,3.7002070996,-2.3569745273,0.803666045\H,1.9795150517,0.9082995332,1. 729374032\H,-0.5224368058,0.8980950393,1.8512458036\H,-0.502587263,-0. 8636661405,1.8854948347\H,-1.0031424887,-0.0346601029,-0.4201208437\H, 0.5126179258,0.8730935975,-0.455540646\H,0.5364429131,-0.9026923956,-0 .4160755885\\Version=EM64L-G09RevD.01\State=1-AG\HF=-771.4494625\RMSD= 5.918e-09\RMSF=1.198e-05\ZeroPoint=0.332561\Thermal=0.3521651\Dipole=0 .,0.,0.\DipoleDeriv=0.034452,0.0108784,-0.0898377,0.0142369,0.1032183, -0.0226765,-0.0063441,-0.0179465,0.0375581,0.0651635,0.0263641,0.03889 59,0.0163359,0.1157264,-0.060484,-0.039589,-0.0180633,0.0166501,0.5506 006,-0.1817085,-0.1409724,-0.3538701,0.5252658,0.2656806,-0.0738004,0. 1217283,0.5320751,0.0260815,0.03947,-0.0098041,0.065428,0.1124658,-0.0 178261,-0.0348987,-0.0355004,-0.0686817,0.0260814,0.0394701,-0.0098041 ,0.065428,0.1124659,-0.0178261,-0.0348987,-0.0355004,-0.0686816,0.5506 006,-0.1817085,-0.1409724,-0.3538702,0.5252658,0.2656806,-0.0738004,0. 1217283,0.5320751,0.0651636,0.026364,0.0388959,0.0163359,0.1157263,-0. 0604841,-0.039589,-0.0180633,0.0166501,0.034452,0.0108784,-0.0898377,0 .0142368,0.1032184,-0.0226764,-0.0063441,-0.0179464,0.0375582,-0.13228 95,-0.0019154,-0.1041224,-0.0028258,0.0759141,0.0000995,-0.077783,-0.0 017797,-0.0297177,0.0392609,0.0751932,0.0704257,0.0715822,-0.0546316,- 0.0516586,0.0408808,-0.0308715,0.0096696,0.0140371,-0.0953197,0.067440 4,-0.0912613,-0.0792052,0.0701668,0.0242439,0.032374,-0.0130901,-0.026 3689,0.0689706,0.0443957,0.0842056,-0.0706692,-0.0762405,0.0172353,-0. 0591166,-0.0134958,0.0000274,-0.0468991,0.0074868,-0.0860641,-0.052119 7,0.0652916,0.0260544,0.0711865,-0.0346807,-1.2751299,0.5115694,0.6297 508,0.2045882,-0.6056692,-0.1452106,0.5922064,-0.341124,-0.8803348,1.4 867012,-0.545228,-0.9342702,-0.2179788,1.264816,0.0841413,-0.8478176,0 .274621,0.8661351,-0.0501867,-0.0716235,0.0998255,-0.1295197,-0.184901 2,0.1214101,0.0904876,0.0746749,-0.0016748,-0.015857,0.0145514,0.07091 76,0.0487043,0.0721365,-0.0343272,0.064139,-0.0085056,0.0355349,0.0826 302,-0.0224829,-0.0240207,-0.0189759,-0.0034023,-0.0657546,-0.0315342, -0.0666566,-0.0240856,0.0011569,0.0450613,-0.0693313,0.0411083,0.01676 74,0.0390561,-0.0540082,0.0442242,0.0463311,-0.6893496,0.2421157,0.278 0667,0.375895,-1.0560333,-0.2313654,0.2244911,-0.0948864,-0.4870202,-0 .056664,-0.065975,0.0385831,-0.0158327,-0.0856275,0.0099655,0.0260142, 0.0391568,-0.0291073,-0.0293481,0.0627443,0.0201522,0.0817034,-0.04361 49,-0.0254221,0.0413188,-0.0248437,0.045493,-0.0249177,-0.0657663,0.00 64185,-0.0874592,-0.0504363,0.0751541,0.0187037,0.0413285,-0.0075584,- 0.0293481,0.0627444,0.0201522,0.0817034,-0.0436149,-0.0254221,0.041318 8,-0.0248437,0.045493,-0.0249177,-0.0657663,0.0064185,-0.0874592,-0.05 04363,0.0751541,0.0187037,0.0413285,-0.0075584,-1.2751299,0.5115693,0. 6297507,0.2045882,-0.6056691,-0.1452106,0.5922064,-0.341124,-0.8803348 ,1.4867012,-0.545228,-0.9342702,-0.2179788,1.264816,0.0841414,-0.84781 76,0.2746211,0.8661351,-0.0501867,-0.0716234,0.0998255,-0.1295197,-0.1 849012,0.1214101,0.0904875,0.074675,-0.0016747,-0.015857,0.0145514,0.0 709176,0.0487043,0.0721365,-0.0343272,0.064139,-0.0085056,0.0355349,0. 001157,0.0450613,-0.0693313,0.0411083,0.0167674,0.0390561,-0.0540082,0 .0442242,0.0463311,0.0826302,-0.0224829,-0.0240207,-0.0189759,-0.00340 23,-0.0657546,-0.0315342,-0.0666567,-0.0240856,-0.6893496,0.2421158,0. 2780668,0.375895,-1.0560334,-0.2313654,0.2244912,-0.0948864,-0.4870202 ,-0.0566639,-0.0659751,0.0385831,-0.0158327,-0.0856276,0.0099655,0.026 0142,0.0391568,-0.0291073,-0.026369,0.0689706,0.0443957,0.0842056,-0.0 706692,-0.0762405,0.0172352,-0.0591166,-0.0134958,0.0000274,-0.0468991 ,0.0074868,-0.0860641,-0.0521197,0.0652916,0.0260544,0.0711866,-0.0346 807,-0.1322895,-0.0019154,-0.1041224,-0.0028258,0.0759142,0.0000995,-0 .077783,-0.0017797,-0.0297177,0.0140371,-0.0953197,0.0674404,-0.091261 3,-0.0792052,0.0701668,0.0242439,0.032374,-0.0130901,0.0392609,0.07519 32,0.0704257,0.0715822,-0.0546315,-0.0516586,0.0408808,-0.0308715,0.00 96696\Polar=141.1106587,-12.9405903,124.5653646,-6.163619,10.2718474,1 47.4532584\PG=CI [X(C12H22O4)]\NImag=0\\0.58088775,-0.00221575,0.57756 475,0.00136194,0.00039430,0.47762273,-0.08232473,-0.00015270,0.0042848 8,0.50483766,-0.00011225,-0.08241306,-0.00233692,0.00005717,0.60627758 ,0.00359069,-0.00145425,-0.19495561,-0.03756438,0.00092610,0.49761423, 0.00074986,-0.00009688,-0.00827908,-0.16287726,-0.02092831,-0.03864463 ,0.50692046,-0.00087825,-0.00043741,0.00149825,-0.01404366,-0.07687458 ,-0.00043550,0.09184101,0.51270426,-0.03508413,-0.00075501,-0.01656551 ,-0.03544456,-0.00141821,-0.09770903,-0.02488935,-0.06048765,0.4955142 5,-0.00662108,-0.00036119,-0.00094833,0.00217505,-0.00134901,-0.033760 62,-0.07968216,-0.00560764,0.00051838,0.52280358,0.00026941,-0.0002875 0,0.00020856,-0.00250117,0.00192316,-0.00254270,-0.00803681,-0.0742836 2,0.01138593,-0.00956827,0.60608112,-0.00086157,0.00001458,0.00047961, -0.00723060,0.00168147,-0.01867923,0.00435183,0.00462645,-0.18070978,- 0.02845000,-0.00881159,0.47703909,0.00105216,0.00001412,0.00036321,-0. 00048965,-0.00002233,0.00239567,0.00466806,-0.00242713,-0.00747854,-0. 17283616,-0.00492625,-0.03422532,0.52280358,-0.00004299,0.00070787,0.0 0002024,0.00001032,-0.00041924,-0.00001603,-0.00193532,-0.00093305,-0. 00126965,-0.00492625,-0.08250099,-0.00145701,-0.00956827,0.60608112,-0 .00224185,-0.00013098,0.00005701,0.00268496,-0.00083578,-0.00592796,-0 .03367887,-0.00237451,-0.01915814,-0.03422532,-0.00145701,-0.09432032, -0.02845000,-0.00881159,0.47703909,-0.00094359,-0.00003520,-0.00005341 ,0.00108267,-0.00026219,-0.00239954,-0.00830740,0.00067748,-0.00088267 ,0.00466806,-0.00193532,-0.03367887,-0.07968216,-0.00803681,0.00435183 ,0.50692046,0.00011978,-0.00001093,-0.00001106,-0.00010234,0.00050790, 0.00016583,0.00067748,-0.00123293,0.00024207,-0.00242713,-0.00093305,- 0.00237451,-0.00560764,-0.07428362,0.00462645,0.09184101,0.51270426,0. 00014819,0.00003697,-0.00003581,-0.00000704,0.00016285,0.00030712,-0.0 0088267,0.00024207,-0.00022856,-0.00747854,-0.00126965,-0.01915814,0.0 0051838,0.01138593,-0.18070978,-0.02488935,-0.06048765,0.49551425,0.00 017165,0.00001145,-0.00000342,-0.00019215,0.00007854,0.00035489,0.0010 8267,-0.00010234,-0.00000704,-0.00048965,0.00001032,0.00268496,0.00217 505,-0.00250117,-0.00723060,-0.16287726,-0.01404366,-0.03544456,0.5048 3766,-0.00005160,0.00000725,0.00000541,0.00007854,-0.00004067,-0.00009 947,-0.00026219,0.00050790,0.00016285,-0.00002233,-0.00041924,-0.00083 578,-0.00134901,0.00192316,0.00168147,-0.02092831,-0.07687458,-0.00141 821,0.00005717,0.60627758,-0.00030915,-0.00001927,0.00000840,0.0003548 9,-0.00009947,-0.00077538,-0.00239954,0.00016583,0.00030712,0.00239567 ,-0.00001603,-0.00592796,-0.03376062,-0.00254270,-0.01867923,-0.038644 63,-0.00043550,-0.09770903,-0.03756438,0.00092610,0.49761423,-0.000142 97,-0.00000945,0.00000892,0.00017165,-0.00005160,-0.00030915,-0.000943 59,0.00011978,0.00014819,0.00105216,-0.00004299,-0.00224185,-0.0066210 8,0.00026941,-0.00086157,0.00074986,-0.00087825,-0.03508413,-0.0823247 3,-0.00011225,0.00359069,0.58088775,-0.00000945,-0.00000817,0.00000122 ,0.00001145,0.00000725,-0.00001927,-0.00003520,-0.00001093,0.00003697, 0.00001412,0.00070787,-0.00013098,-0.00036119,-0.00028750,0.00001458,- 0.00009688,-0.00043741,-0.00075501,-0.00015270,-0.08241306,-0.00145425 ,-0.00221575,0.57756475,0.00000892,0.00000122,0.00000246,-0.00000342,0 .00000541,0.00000840,-0.00005341,-0.00001106,-0.00003581,0.00036321,0. 00002024,0.00005701,-0.00094833,0.00020856,0.00047961,-0.00827908,0.00 149825,-0.01656551,0.00428488,-0.00233692,-0.19495561,0.00136194,0.000 39430,0.47762273,-0.00001588,-0.00000211,0.00000625,0.00001997,-0.0000 0848,-0.00002172,-0.00004955,0.00003341,0.00009356,0.00006370,0.000006 36,-0.00004308,-0.00001978,0.00014420,0.00019006,0.00086960,0.00027833 ,0.00060600,0.00262269,0.00007290,0.00164151,-0.28529096,-0.00464682,- 0.08573080,0.30736129,-0.00000115,0.00000127,-0.00000043,0.00000081,-0 .00000497,-0.00000248,-0.00001219,0.00001676,-0.00000665,0.00001844,-0 .00001544,0.00001221,-0.00002616,0.00026521,-0.00006660,0.00043429,-0. 00030222,-0.00077421,-0.00096296,-0.00120301,-0.00055230,-0.00465901,- 0.04910052,-0.00148687,0.00512304,0.04791411,-0.00006447,-0.00000507,0 .00000646,0.00007809,-0.00002538,-0.00013123,-0.00036671,0.00007024,0. 00012187,0.00040330,-0.00001099,-0.00076298,-0.00225675,0.00006609,-0. 00013593,0.00306973,-0.00048888,-0.00716078,-0.03376681,-0.00078376,-0 .01184330,-0.08451305,-0.00143447,-0.07799229,0.09322223,0.00187640,0. 08628100,0.00001208,0.00000235,-0.00000314,-0.00001395,0.00000446,0.00 001874,0.00003482,-0.00001248,-0.00004358,-0.00006010,0.00001402,0.000 05468,0.00009093,0.00010885,-0.00000639,-0.00009414,-0.00035940,0.0000 6042,0.00014842,-0.00086607,0.00045649,-0.10958098,0.10121327,0.042517 90,-0.01389220,0.02650003,0.01114208,0.11534418,-0.00000589,0.00000008 ,-0.00000138,0.00000697,-0.00000431,-0.00001138,-0.00001340,-0.0000140 8,-0.00002049,0.00006574,-0.00002722,-0.00002216,-0.00015395,0.0000236 7,-0.00007838,0.00118465,-0.00092531,-0.00051243,-0.00134290,0.0009368 0,-0.00072480,0.10133966,-0.22799360,-0.07314413,-0.00099628,0.0016506 8,0.00155647,-0.11268087,0.24388198,-0.00000499,-0.00000092,-0.0000020 3,0.00000488,-0.00000503,-0.00000971,0.00001918,-0.00001940,-0.0000143 9,-0.00003321,0.00009806,0.00007432,0.00000081,0.00001675,-0.00008539, 0.00191100,-0.00182125,0.00070479,0.01644981,-0.02916899,-0.01215678,0 .04205502,-0.07188387,-0.07883357,-0.00456872,0.01034285,0.00382149,-0 .04633923,0.08032154,0.08667157,0.00001128,0.00000028,-0.00000200,-0.0 0001447,0.00000382,0.00001878,0.00004083,-0.00003445,-0.00003958,-0.00 004091,-0.00000992,0.00007023,0.00015612,0.00005263,-0.00010471,0.0007 8790,0.00104481,-0.00032876,-0.00069714,0.00070083,-0.00009761,-0.1016 6455,-0.09334812,0.04299044,-0.01312641,-0.02646822,0.01226408,0.00828 468,0.01315141,-0.00732664,0.10585482,0.00000901,0.00000018,0.00000147 ,-0.00001225,-0.00000151,0.00001792,0.00003007,0.00000516,-0.00000331, -0.00004841,-0.00003750,0.00007740,0.00033709,0.00021088,-0.00003297,- 0.00058866,0.00017879,-0.00016482,0.00149636,0.00177547,-0.00050215,-0 .09377882,-0.22184054,0.07715757,0.00022438,-0.00002457,-0.00089373,-0 .01360821,-0.02051549,0.00985889,0.10470377,0.23785533,-0.00000393,0.0 0000127,-0.00000138,0.00000615,0.00000188,-0.00000734,0.00001039,0.000 00580,0.00001546,-0.00003796,-0.00010161,0.00006869,-0.00000473,-0.000 21412,-0.00007445,0.00193072,0.00111245,0.00162918,0.01600484,0.029350 07,-0.01348336,0.04280702,0.07678753,-0.08405428,-0.00413709,-0.010189 20,0.00421631,-0.00677183,-0.00875948,0.00411545,-0.04780376,-0.085994 20,0.09265332,0.00001917,0.00000418,-0.00000048,-0.00001996,0.00001293 ,0.00004419,0.00004226,0.00001892,-0.00004862,0.00002404,-0.00042494,0 .00003112,0.00068224,0.00069962,0.00081580,-0.01250552,0.02575144,0.01 019234,-0.11400769,0.10065859,0.03946833,0.00051552,-0.00105555,-0.000 20808,0.00046673,-0.00039913,0.00020405,0.00080901,0.00006869,-0.00057 979,-0.00016352,0.00022084,0.00010784,0.12209520,0.00000168,-0.0000030 0,-0.00000133,-0.00000310,0.00000241,0.00000882,0.00012020,-0.00007815 ,-0.00000761,-0.00005257,0.00033922,0.00037735,-0.00011231,-0.00037790 ,-0.00069627,-0.00176252,-0.00107188,-0.00000383,0.10234311,-0.2180018 3,-0.06392127,-0.00078046,0.00083341,0.00025789,-0.00029186,0.00004085 ,-0.00043748,-0.00026235,0.00150127,0.00029390,-0.00009825,0.00080350, -0.00042019,-0.11335971,0.23421415,0.00001188,0.00000039,0.00000136,-0 .00001106,0.00000082,0.00002612,0.00003484,0.00002253,-0.00001303,0.00 014042,0.00002012,0.00017301,-0.00022111,0.00013004,-0.00043631,-0.003 84933,0.01019451,0.00287152,0.04049491,-0.06555104,-0.07310719,0.01723 399,-0.02869114,-0.01293728,-0.00043793,0.00003938,0.00146120,-0.00026 927,0.00053037,-0.00703125,0.00023611,0.00053943,0.00147048,-0.0417823 3,0.07247408,0.08423695,-0.00000941,-0.00000314,0.00000218,0.00001313, -0.00000697,-0.00000734,-0.00001268,0.00007589,-0.00000708,-0.00000053 ,0.00029203,-0.00017135,0.00071559,-0.00022114,0.00204023,-0.01958460, -0.02861110,0.00970749,-0.10744862,-0.09688515,0.04285215,0.00028932,0 .00062040,0.00008722,0.00043623,0.00042344,0.00019598,-0.00009728,-0.0 0026352,0.00014084,0.00100914,-0.00003774,-0.00039812,0.00909819,0.013 75455,-0.00668621,0.11693849,-0.00000688,-0.00000495,0.00000330,0.0000 0571,0.00000075,-0.00001782,-0.00010194,-0.00000418,0.00001403,0.00015 142,0.00032913,-0.00031170,0.00016000,-0.00006639,0.00029967,-0.000156 41,-0.00257321,0.00037445,-0.09908410,-0.21859761,0.07182000,0.0013168 3,0.00196214,-0.00064051,0.00026151,0.00011588,0.00051571,0.00017335,0 .00070198,0.00036000,0.00036559,0.00151756,-0.00077400,-0.01307463,-0. 02097608,0.00897075,0.10971828,0.23428167,0.00000376,-0.00000023,0.000 00115,-0.00000052,0.00000722,0.00001263,0.00003107,0.00002865,0.000009 26,-0.00007460,-0.00003230,-0.00002780,-0.00024715,-0.00090919,0.00106 500,-0.00675179,-0.01185371,0.00388214,0.04298986,0.07239757,-0.080302 09,0.01619786,0.02836153,-0.01373383,-0.00046907,0.00005982,0.00132023 ,0.00026464,-0.00042585,0.00143539,-0.00007404,-0.00063070,-0.00699695 ,-0.00598524,-0.00820882,0.00348654,-0.04397969,-0.07941747,0.09102537 ,0.00033197,0.00001076,0.00001083,-0.00039628,0.00024907,0.00055398,0. 00061035,-0.00012468,-0.00013002,-0.00275614,-0.00013827,-0.00172893,- 0.00746369,0.01769550,0.00787284,-0.08288958,0.02542167,0.01580262,-0. 02430427,0.04295440,0.01177076,0.00104859,-0.00087580,0.00207890,-0.00 007701,0.00021790,-0.00021266,-0.00026681,0.00003187,0.00029325,-0.000 11601,0.00102668,-0.00049155,-0.00917764,0.00074816,-0.00447647,0.0034 4512,-0.00008334,0.00076641,0.35594631,-0.00010040,-0.00000283,0.00001 031,0.00010445,-0.00017478,-0.00014090,0.00021949,0.00013123,0.0002227 4,0.00156128,-0.00021189,0.00145410,0.00892379,-0.01365739,-0.01239413 ,0.01406561,-0.15778774,0.00012089,0.01431493,-0.01075844,-0.00119165, -0.00080363,-0.00026197,-0.00170983,-0.00021854,0.00056273,-0.00000088 ,-0.00018249,0.00053515,0.00105951,-0.00011507,0.00016335,-0.00018553, 0.00089418,0.00133991,0.00081806,-0.00021731,0.00153710,-0.00005129,-0 .09621505,0.32948022,-0.00029887,-0.00004786,0.00005023,0.00036014,-0. 00009531,-0.00033671,0.00053104,-0.00046069,0.00195880,0.00075018,0.00 097072,0.00058641,0.02207673,-0.03949472,-0.01180203,0.01758837,-0.007 82231,-0.06622976,-0.00111551,0.00240379,0.00295987,0.00022850,-0.0002 0193,-0.00140412,-0.00036527,0.00066830,0.00099746,-0.00093141,0.00144 463,0.00096331,-0.00006638,-0.00011823,0.00028442,-0.00035970,-0.00063 739,0.00081031,-0.00020317,-0.00017229,-0.00006567,-0.19080883,0.04018 785,0.19149786,-0.00049201,-0.00001635,0.00002430,0.00061656,-0.000299 59,-0.00071718,-0.00059836,-0.00014369,0.00142857,0.00252146,0.0005931 4,-0.00036075,0.00311983,-0.00710174,-0.00072404,-0.02579355,0.0288779 8,0.00502161,-0.00114352,-0.00248676,-0.00050622,0.00087372,0.00166982 ,-0.00067277,0.00046279,-0.00070525,0.00073963,-0.00084399,-0.00023877 ,-0.00194475,-0.00003989,-0.00103481,0.00023610,0.00205213,-0.00059966 ,0.00056318,-0.00043523,0.00032803,0.00042426,-0.18026139,-0.00597408, 0.09712051,0.48391758,0.00015892,-0.00002852,-0.00003779,-0.00021181,0 .00028620,0.00020804,-0.00004462,-0.00028274,-0.00068484,-0.00035154,0 .00110895,0.00054164,0.00176498,-0.00314269,-0.00039387,0.02521669,-0. 00400602,-0.01860572,0.00098715,-0.00235110,-0.00084139,-0.00072732,0. 00107892,0.00013863,-0.00040562,-0.00013239,0.00006180,0.00027470,0.00 052366,0.00033839,0.00027441,-0.00079816,0.00022586,0.00048630,0.00033 892,0.00003477,-0.00009748,-0.00001492,0.00003201,-0.03840920,-0.10707 009,0.03327880,-0.17211593,0.95032436,0.00031227,0.00004875,-0.0000434 7,-0.00040108,0.00005861,0.00043050,0.00035560,0.00008896,-0.00152002, -0.00013773,-0.00170320,0.00082912,0.00122250,-0.00005863,-0.00115000, 0.00463352,-0.02088763,-0.01756087,-0.00256636,0.00708775,0.00280342,- 0.00065207,0.00022086,0.00177703,0.00012535,-0.00001450,-0.00077264,-0 .00030836,-0.00058295,0.00031078,0.00002857,0.00082592,-0.00033126,-0. 00295794,0.00063634,-0.00143737,0.00065765,-0.00022418,-0.00026286,0.1 0042074,0.01092515,-0.10804573,-0.16231643,0.04247463,0.32705489,0.000 05162,0.00000121,-0.00000283,-0.00007007,0.00002142,0.00006379,0.00001 573,-0.00012651,-0.00017461,0.00001567,0.00033244,0.00000811,-0.000435 91,-0.00013958,-0.00005346,0.00005773,-0.00328141,0.00049346,-0.000176 25,-0.00053773,0.00037752,-0.00019634,0.00000108,0.00007302,0.00006273 ,0.00001305,-0.00008425,-0.00002117,-0.00005441,-0.00000060,-0.0002160 3,0.00009064,-0.00007680,-0.00000568,0.00004197,-0.00005818,-0.0001557 7,0.00005029,-0.00018877,-0.01434866,-0.01887388,0.02251024,-0.1095261 4,-0.03837772,0.01418694,0.56821066,0.00000551,0.00000192,-0.00000822, -0.00001383,-0.00001021,0.00000463,-0.00002602,-0.00015445,-0.00010218 ,0.00009745,0.00013431,0.00006276,0.00004418,0.00022136,-0.00002925,-0 .00060487,0.00155793,0.00027751,0.00002096,0.00019119,-0.00006131,-0.0 0014902,0.00000341,-0.00008530,-0.00009864,-0.00005507,0.00006637,-0.0 0002046,0.00010818,-0.00001174,0.00004915,-0.00017761,0.00003778,-0.00 003221,0.00000782,0.00003528,0.00004947,-0.00003890,0.00003219,0.00121 970,0.00604024,0.00023874,-0.03541865,-0.14439767,0.02923048,-0.054407 39,0.51292027,-0.00002770,-0.00000784,-0.00000678,0.00003737,0.0000172 5,-0.00004403,-0.00005705,-0.00004944,0.00001092,0.00023762,0.00012722 ,-0.00006512,0.00021528,0.00056255,-0.00009648,-0.00003630,0.00214040, -0.00019583,-0.00003975,-0.00009487,-0.00028509,0.00003347,-0.00048146 ,0.00021551,0.00009363,0.00013703,-0.00002439,0.00001242,0.00009958,-0 .00004725,0.00004715,0.00023301,-0.00011496,0.00013542,-0.00012580,0.0 0010233,-0.00002646,0.00000326,0.00001475,0.02058873,0.01396307,0.0001 3451,0.01410096,0.03142294,-0.10718561,-0.01060645,0.03894055,0.547630 33,0.00001007,0.00000188,-0.00000058,-0.00001058,0.00000250,0.00001653 ,0.00003917,0.00002470,-0.00002116,-0.00010335,-0.00007247,-0.00000828 ,-0.00012547,-0.00008987,0.00005031,0.00102933,-0.00091978,-0.00044359 ,0.00001087,-0.00002389,-0.00001871,-0.00008547,0.00013975,-0.00011087 ,-0.00007045,-0.00003124,0.00003833,0.00002801,0.00004630,0.00004625,0 .00000941,-0.00012579,0.00006127,-0.00002494,0.00002214,-0.00001390,-0 .00000704,0.00000856,0.00000577,-0.00058759,-0.00201351,0.00203099,-0. 01381282,0.00617254,0.00757018,-0.22965082,0.05915818,0.11995199,0.245 21046,-0.00000608,-0.00000045,0.00000198,0.00000974,-0.00000007,-0.000 00634,0.00001418,0.00006269,0.00003425,-0.00005261,-0.00012859,-0.0000 1449,0.00007034,0.00032313,0.00003417,0.00103512,-0.00299410,-0.000525 08,-0.00000952,0.00030782,-0.00010148,0.00000695,-0.00012042,0.0000643 5,0.00002556,0.00004384,-0.00001855,0.00000062,0.00000059,0.00004256,- 0.00000256,0.00008156,-0.00004683,-0.00005520,0.00001347,-0.00002177,0 .00014176,0.00002930,0.00001120,-0.00434610,-0.00461213,0.00360849,-0. 02591257,0.00830311,0.01722433,0.06494221,-0.06805901,-0.04358063,-0.0 6496674,0.07384981,-0.00001969,0.00000261,0.00000135,0.00002955,-0.000 01684,-0.00002094,0.00005395,0.00006550,0.00009421,-0.00007450,-0.0001 4240,-0.00006988,-0.00003575,-0.00003949,-0.00001545,-0.00062192,0.000 93400,0.00059094,0.00012155,0.00007790,-0.00014326,-0.00003257,0.00014 362,-0.00015876,-0.00005556,-0.00004802,0.00006556,0.00001286,0.000040 14,-0.00000068,-0.00000160,-0.00015158,0.00007146,0.00002187,-0.000017 00,0.00002805,0.00002689,-0.00003204,0.00006189,0.00221256,0.00194741, 0.00031659,0.01049190,-0.00536171,-0.00895529,0.11935862,-0.03947663,- 0.13013779,-0.13173656,0.04302460,0.13631324,-0.00003893,-0.00000114,0 .00000326,0.00005910,-0.00001574,-0.00003486,0.00009450,0.00015751,0.0 0016229,-0.00016639,-0.00032045,-0.00008881,-0.00008448,0.00025592,0.0 0009851,-0.00071764,-0.00138228,0.00016610,-0.00008240,0.00042034,-0.0 0028570,-0.00004260,-0.00008495,-0.00009543,-0.00005131,0.00001725,0.0 0008296,0.00005234,0.00013440,0.00005380,0.00002226,-0.00010154,0.0000 0426,-0.00002910,-0.00000166,0.00003158,0.00017967,0.00001650,0.000071 68,-0.00019855,0.00041655,0.00247351,-0.00323084,-0.00491200,-0.013579 77,-0.06982526,-0.04911528,-0.05433945,0.01059394,0.01647114,0.0192991 1,0.07103528,-0.00000348,-0.00000693,0.00001324,0.00001535,0.00001141, 0.00000268,0.00007553,0.00012156,0.00020159,-0.00018417,-0.00003076,-0 .00024702,-0.00022860,0.00016380,-0.00002290,0.00014236,-0.00009246,0. 00026908,0.00004842,0.00023008,0.00001109,0.00007775,-0.00002762,-0.00 003234,0.00001618,0.00001936,0.00000293,0.00000405,-0.00002535,0.00002 500,-0.00003159,0.00004504,0.00000586,-0.00003951,-0.00000018,-0.00001 504,0.00008705,-0.00002732,0.00003068,0.00021527,0.00063842,0.00256637 ,-0.00384046,-0.01648549,-0.02549045,-0.05023581,-0.14705559,-0.123638 55,-0.00267422,-0.00487078,-0.00513766,0.05193601,0.15880026,0.0000024 6,-0.00000009,-0.00000703,-0.00001161,0.00000194,-0.00000608,-0.000078 28,-0.00011429,-0.00012533,0.00012528,0.00010651,-0.00006016,0.0002876 6,0.00016128,0.00014938,0.00064077,-0.00128954,0.00015933,0.00008787,0 .00019845,-0.00015441,-0.00004563,0.00000403,-0.00006969,-0.00003377,- 0.00000249,0.00004525,0.00001782,0.00009524,-0.00000769,0.00002068,-0. 00010423,0.00000010,-0.00003313,0.00000663,0.00002665,0.00009449,0.000 02280,0.00005578,-0.00128329,-0.00025461,-0.00120854,0.00518306,0.0061 3373,0.01440791,-0.05379972,-0.12019404,-0.19133564,-0.00616834,-0.008 73571,-0.01194393,0.05979304,0.13325427,0.20701716,0.00000188,-0.00000 070,0.00000325,-0.00000217,0.00000207,0.00000052,-0.00001773,0.0000260 5,0.00001971,-0.00001663,-0.00003185,-0.00002950,-0.00011337,-0.000066 21,0.00006357,-0.00007629,0.00084777,0.00083067,0.00002973,-0.00002694 ,0.00036943,-0.00030305,-0.00018322,0.00010001,0.00007216,0.00004851,- 0.00011653,-0.00006650,-0.00005716,-0.00003032,-0.00038802,0.00022785, -0.00011728,-0.00001807,-0.00000764,-0.00004194,-0.00001987,-0.0000333 0,-0.00008641,-0.00139096,-0.00019661,-0.00158597,0.01350138,-0.003442 63,0.01127218,-0.15928097,0.08426596,-0.09921629,-0.01480372,0.0109888 2,-0.01678267,-0.00635629,0.00491808,-0.00445984,0.17111117,-0.0000021 3,0.00000176,0.00000135,0.00000482,-0.00000799,-0.00000586,-0.00000191 ,0.00003048,0.00000130,0.00003829,-0.00004927,-0.00005314,-0.00006572, 0.00014730,-0.00005454,-0.00015882,0.00017114,-0.00015703,-0.00009307, 0.00008942,0.00032436,0.00023297,0.00016071,0.00023861,0.00017727,-0.0 0003892,-0.00018622,-0.00016984,-0.00041041,-0.00005738,-0.00000532,0. 00040092,-0.00000420,-0.00004187,-0.00000021,-0.00012704,0.00003740,-0 .00000148,-0.00005194,-0.00231942,0.00032755,-0.00131381,0.02417698,-0 .01299580,0.01447329,0.08657993,-0.11090797,0.08195341,0.00431026,-0.0 0421211,0.00494767,-0.01379647,0.01196495,-0.01265868,-0.09394374,0.12 010187,0.00001833,-0.00000056,0.00000358,-0.00001890,0.00001426,0.0000 2896,0.00005174,0.00003587,0.00002761,-0.00013368,0.00003158,-0.000044 40,-0.00019778,-0.00048449,-0.00011441,0.00029199,0.00166711,-0.000450 43,0.00023294,-0.00025214,0.00002560,-0.00019088,0.00026575,-0.0002646 4,-0.00012502,-0.00010161,0.00006357,0.00004385,0.00001156,0.00006644, -0.00004100,-0.00024797,0.00024395,0.00005028,0.00000063,0.00000822,-0 .00017874,-0.00005098,-0.00001190,0.00235200,-0.00023391,0.00030858,-0 .01008283,0.00305251,-0.00576574,-0.09945409,0.07968914,-0.14002322,0. 01096795,-0.00950305,0.01302766,-0.01523406,0.01273368,-0.01418588,0.1 1003740,-0.08619485,0.14789875,0.00018889,-0.00000607,-0.00000471,-0.0 0024120,0.00015273,0.00028071,0.00017883,0.00002555,-0.00043416,-0.001 05062,-0.00001106,0.00004427,-0.00196748,0.00361946,-0.00032558,0.0037 4023,-0.01066232,0.00352660,0.00007109,0.00199094,0.00109612,-0.000161 81,-0.00043322,0.00043813,-0.00009591,0.00012965,-0.00030958,0.0000738 4,-0.00013158,0.00021468,0.00001632,0.00034693,-0.00010213,-0.00103487 ,0.00017298,-0.00041820,0.00015344,-0.00015533,-0.00016759,-0.04756204 ,0.06569037,0.03452024,-0.17346978,0.22337752,0.04456102,0.01775698,-0 .00525882,0.00732738,0.00243867,0.00093653,-0.00213564,0.00044597,-0.0 0057663,-0.00165364,-0.00097629,-0.00505102,0.00113806,0.20154518,-0.0 0019401,0.00000859,0.00003000,0.00024257,-0.00023785,-0.00028125,-0.00 016600,0.00008294,0.00061275,0.00080801,-0.00045457,-0.00022491,0.0011 0610,-0.00199721,0.00058967,-0.00292358,0.01154353,0.00204700,-0.00009 851,-0.00228882,-0.00139551,0.00052856,-0.00049325,-0.00048103,0.00022 427,0.00006826,0.00023157,-0.00016079,-0.00005834,-0.00012228,-0.00017 124,0.00025158,-0.00003682,0.00106695,-0.00015434,0.00057242,0.0000451 9,0.00018271,-0.00000845,0.05512808,-0.01368818,-0.03536733,0.20936850 ,-0.66989269,-0.08120619,0.01438686,-0.05098885,-0.00167931,0.00103456 ,0.00101347,-0.00082547,-0.00081265,-0.00396939,0.00277503,-0.00307250 ,-0.00508837,0.00051503,-0.27613008,0.73611866,-0.00007542,-0.00002594 ,0.00001709,0.00009085,0.00002949,-0.00010576,-0.00017658,0.00003028,0 .00038366,0.00010278,0.00058071,-0.00002772,0.00016098,-0.00050381,0.0 0030912,0.00313938,0.00678337,0.00531271,0.00063394,-0.00298650,-0.001 43686,0.00030905,-0.00016667,-0.00059617,-0.00001539,0.00003763,0.0002 4260,-0.00005270,0.00014603,-0.00006170,-0.00005807,-0.00014964,0.0000 9772,0.00113002,-0.00002719,0.00057882,-0.00014171,0.00011162,0.000053 05,0.03531268,-0.04222678,-0.00761534,0.04616122,-0.09090001,-0.096402 75,0.00531334,0.01157649,0.02264295,-0.00217338,-0.00087245,0.00109845 ,0.00129691,0.00566142,-0.00212826,-0.00192657,-0.00087424,0.00019720, -0.08943742,0.11549554,0.07808231,0.00001278,-0.00000750,0.00000465,-0 .00001671,0.00001618,0.00003889,0.00011219,0.00010444,-0.00000774,0.00 062474,0.00082818,-0.00057198,0.00012158,-0.00108101,-0.00013032,-0.12 314641,-0.10797870,0.05029827,-0.01703660,-0.02455323,0.01043421,0.001 44847,-0.00011292,0.00161136,0.00022854,0.00036643,0.00019179,0.000072 48,0.00001920,-0.00017006,0.00038176,0.00061547,-0.00110476,0.00077563 ,0.00054809,0.00036217,-0.00524448,0.00010854,-0.00257544,0.00682528,0 .02056677,-0.00478910,0.00274436,0.00073565,-0.00118402,-0.00225015,0. 00037442,0.00179652,-0.00015698,0.00065562,-0.00021169,-0.00184551,0.0 0008296,0.00132359,-0.00091033,0.00010377,0.00037269,-0.00047610,-0.00 015321,0.00032576,0.13677233,0.00000800,0.00000377,0.00000464,-0.00000 506,-0.00002535,0.00005088,0.00021995,0.00027829,-0.00006489,0.0000519 3,0.00005576,-0.00033144,-0.00001977,0.00309907,0.00000789,-0.09919793 ,-0.19931614,0.06962450,-0.00171240,0.00104691,0.00079933,0.00045735,0 .00010062,0.00010611,0.00012015,0.00018921,-0.00013402,0.00004572,0.00 003460,0.00009724,-0.00006512,0.00013181,-0.00061248,-0.00081213,0.000 36827,-0.00020418,0.00038591,0.00119221,0.00032143,-0.00203598,-0.0361 6756,0.00332834,-0.00776896,-0.00034892,0.00546644,-0.00044125,0.00074 926,0.00023090,-0.00012196,0.00086222,0.00002271,0.00054746,0.00067170 ,0.00055600,-0.00023400,0.00032154,-0.00088342,0.00198955,-0.00019723, -0.00129519,0.10850026,0.22527648,0.00000930,-0.00000065,-0.00000100,- 0.00004538,-0.00007624,0.00004158,0.00016670,-0.00023900,-0.00015186,0 .00157845,0.00094247,0.00182944,0.01724222,0.02612035,-0.01421351,0.04 967496,0.07515253,-0.08674396,-0.00858700,-0.01074110,0.00495658,0.000 01913,-0.00104769,0.00142908,0.00013961,0.00011229,0.00015772,0.000058 19,-0.00001754,-0.00010453,0.00029276,0.00045605,-0.00005321,0.0005464 7,0.00027348,0.00024456,-0.00291629,-0.00034366,-0.00068823,-0.0034090 3,-0.01037825,0.00369827,-0.00086756,-0.00046665,0.00157886,0.00169209 ,-0.00026408,-0.00098172,-0.00011830,-0.00048867,-0.00018946,0.0002046 1,-0.00015049,-0.00034208,0.00169466,-0.00018715,-0.00126233,0.0002314 8,0.00012582,-0.00016020,-0.05641831,-0.07714470,0.09608679,0.00006912 ,-0.00008159,0.00000587,-0.00010013,0.00003722,-0.00002197,-0.00040486 ,0.00167166,0.00166210,-0.01817831,0.02549067,0.00618897,-0.12034270,0 .11009474,0.03594322,-0.00245843,0.00195469,0.00076321,-0.00044200,0.0 0004725,-0.00072057,0.00009194,-0.00018204,0.00017923,0.00000706,-0.00 001915,0.00001249,-0.00000527,-0.00004364,-0.00007857,-0.00001718,0.00 000593,0.00003653,0.00013940,-0.00026717,-0.00087494,0.00004638,-0.000 14908,-0.00003766,0.00065181,-0.00027284,0.00050253,0.00030606,0.00017 025,-0.00042075,0.00004065,-0.00004290,-0.00002677,0.00001267,-0.00000 317,0.00000251,-0.00001113,0.00006444,-0.00002900,0.00001515,0.0000021 7,0.00003992,-0.00004493,-0.00000700,0.00010655,-0.00000319,-0.0001466 6,0.00000632,0.13307902,0.00006225,-0.00003050,-0.00004037,-0.00001890 ,0.00001294,0.00018263,0.00107933,-0.00073997,-0.00067668,-0.00100933, 0.00233875,0.00173464,0.11000336,-0.22253786,-0.05162237,0.00025117,-0 .00268248,0.00076696,0.00061251,-0.00042786,0.00040425,-0.00032486,0.0 0034279,-0.00011081,-0.00000268,-0.00001072,-0.00005324,-0.00000974,0. 00003452,0.00020068,-0.00000084,-0.00003211,0.00003029,-0.00042362,0.0 0079031,0.00009045,0.00009491,0.00002377,-0.00008993,0.00094612,0.0012 7048,-0.00074464,-0.00079550,0.00027330,0.00022081,0.00012482,0.000009 90,-0.00000216,0.00002091,0.00001941,-0.00001442,0.00000317,0.00001215 ,-0.00000343,-0.00000194,0.00000542,-0.00000293,0.00010698,-0.00015055 ,-0.00010907,-0.00004817,0.00039999,-0.00049555,-0.12246193,0.23880633 ,0.00007867,-0.00004535,-0.00001603,-0.00005541,-0.00011112,0.00003860 ,-0.00038623,0.00121626,0.00076178,-0.00816560,0.01251353,0.00356258,0 .03525533,-0.05025143,-0.06577951,0.01600264,-0.02721009,-0.00517792,0 .00026712,-0.00061954,0.00075144,0.00007134,0.00038909,0.00006799,-0.0 0000526,0.00001771,0.00009002,0.00003636,0.00005019,0.00024706,0.00001 618,-0.00003707,-0.00001013,-0.00088189,0.00029307,-0.00056268,-0.0000 9056,0.00003644,-0.00002773,0.00409086,-0.00156979,-0.00876860,-0.0032 3304,-0.00081751,0.00058401,0.00013971,0.00003789,0.00005238,0.0000242 0,0.00005858,-0.00001650,0.00005772,0.00008118,-0.00001465,-0.00001182 ,0.00003345,-0.00003869,0.00151865,-0.00097398,-0.00035702,0.00016543, 0.00082415,0.00106603,-0.03574194,0.05814932,0.07305593,0.00004570,0.0 0008072,-0.00001149,-0.00001941,0.00022692,-0.00012016,0.00065622,-0.0 0051546,0.00192850,-0.01686889,-0.02610170,0.00963513,-0.10941097,-0.0 9768647,0.04089156,-0.00157099,-0.00174182,0.00203512,0.00026861,0.000 72595,-0.00061351,0.00003084,0.00014114,-0.00002834,-0.00000261,0.0000 0990,0.00002681,-0.00000433,-0.00000215,0.00004425,-0.00008075,-0.0000 3774,-0.00006477,0.00002703,0.00011965,-0.00004095,0.00046167,-0.00002 443,-0.00023431,0.00046561,-0.00020961,-0.00066323,-0.00066300,-0.0000 1905,0.00029019,0.00005623,-0.00001306,-0.00007272,0.00003079,0.000054 96,0.00001255,0.00007214,0.00006815,-0.00003125,0.00000896,0.00001195, -0.00001316,0.00018788,-0.00000818,-0.00014406,0.00053336,-0.00012146, 0.00026122,0.00955934,0.01363721,-0.00731313,0.11959351,-0.00006642,-0 .00003087,0.00000350,0.00014778,0.00023484,-0.00030063,-0.00034246,0.0 0009708,0.00064656,-0.00049777,-0.00073911,-0.00020784,-0.09815179,-0. 21557449,0.06889988,0.00078890,-0.00069212,-0.00080114,-0.00015085,0.0 0000112,-0.00030085,0.00032517,0.00032356,-0.00003261,0.00001030,-0.00 001091,0.00009384,-0.00001557,-0.00000821,-0.00001507,-0.00003093,-0.0 0001898,-0.00018622,-0.00010597,0.00003442,0.00010612,0.00049401,0.000 42143,0.00030694,-0.00014621,0.00156031,0.00021947,0.00042968,-0.00000 080,-0.00024152,0.00001495,-0.00005607,-0.00005363,0.00003392,0.000031 85,0.00000136,0.00003510,0.00000215,0.00004159,-0.00001626,-0.00003453 ,-0.00001427,-0.00022279,0.00020502,0.00008848,0.00025584,0.00110608,- 0.00040172,-0.01330289,-0.02031967,0.00984914,0.11040806,0.23110668,0. 00008456,0.00004893,-0.00000248,-0.00018204,-0.00001741,0.00008024,-0. 00041440,-0.00114394,0.00149918,-0.00739663,-0.01231814,0.00414087,0.0 4080316,0.06629880,-0.07660670,0.01707674,0.03062782,-0.01610373,0.001 83682,0.00081283,0.00153608,-0.00016037,-0.00032017,-0.00005928,-0.000 06898,-0.00006078,-0.00002279,0.00002044,0.00000811,-0.00000136,-0.000 05822,-0.00014732,0.00028516,-0.00010741,-0.00004552,-0.00004195,-0.00 100159,-0.00060970,-0.00018211,-0.00182445,0.00031553,0.00287552,0.000 50858,0.00015306,-0.00004060,0.00010232,-0.00007466,-0.00017880,0.0000 4602,-0.00014311,0.00001438,-0.00015321,-0.00005039,-0.00011475,0.0000 4075,-0.00004837,0.00022591,-0.00011316,-0.00008913,0.00003886,-0.0000 0029,-0.00111455,-0.00640286,-0.00521142,-0.00703816,0.00311296,-0.042 34031,-0.07603578,0.08724276,0.00009194,-0.00018204,0.00017923,-0.0004 4200,0.00004725,-0.00072057,-0.00245843,0.00195469,0.00076321,-0.12034 270,0.11009474,0.03594322,-0.01817831,0.02549067,0.00618897,-0.0004048 6,0.00167166,0.00166210,-0.00010013,0.00003722,-0.00002197,0.00006912, -0.00008159,0.00000587,0.00000611,-0.00001705,-0.00000526,-0.00000127, -0.00003210,-0.00010842,-0.00000056,0.00000399,-0.00001120,0.00022340, -0.00018365,0.00002232,-0.00003191,0.00001127,0.00002691,0.00107702,-0 .00099029,0.00120811,0.00118088,-0.00034956,-0.00114158,-0.00008642,-0 .00000927,-0.00001007,-0.00001871,-0.00004169,0.00002447,-0.00002049,- 0.00006364,0.00006631,-0.00001406,-0.00001453,0.00001784,-0.00017313,0 .00013912,0.00013430,0.00000278,-0.00010559,-0.00018091,-0.00512325,-0 .00073157,-0.00303116,0.00096912,-0.00017440,0.00070250,0.13307902,-0. 00032486,0.00034279,-0.00011081,0.00061251,-0.00042786,0.00040425,0.00 025117,-0.00268248,0.00076696,0.11000336,-0.22253786,-0.05162237,-0.00 100933,0.00233875,0.00173464,0.00107933,-0.00073997,-0.00067668,-0.000 01890,0.00001294,0.00018263,0.00006225,-0.00003050,-0.00004037,-0.0000 0793,0.00001039,0.00003538,-0.00000711,0.00003556,0.00002329,0.0000010 6,-0.00001248,0.00000594,-0.00003794,0.00002479,0.00002424,-0.00000932 ,-0.00000538,-0.00000097,-0.00134056,0.00039676,-0.00100301,0.00031004 ,0.00041778,0.00019367,-0.00010401,0.00002461,0.00001238,-0.00001563,- 0.00000316,-0.00003667,-0.00005277,-0.00030650,0.00012193,-0.00002200, -0.00002390,-0.00010080,-0.00015383,-0.00001630,0.00009830,0.00002920, -0.00001946,0.00004065,-0.00073157,0.00130799,-0.00059848,0.00029715,0 .00076095,0.00040792,-0.12246193,0.23880633,0.00007134,0.00038909,0.00 006799,0.00026712,-0.00061954,0.00075144,0.01600264,-0.02721009,-0.005 17792,0.03525533,-0.05025143,-0.06577951,-0.00816560,0.01251353,0.0035 6258,-0.00038623,0.00121626,0.00076178,-0.00005541,-0.00011112,0.00003 860,0.00007867,-0.00004535,-0.00001603,0.00001477,-0.00000795,0.000012 95,-0.00002889,-0.00001434,-0.00006964,-0.00000506,0.00000901,-0.00000 878,0.00016502,-0.00008320,0.00004247,0.00000101,0.00001645,0.00001586 ,0.00000216,-0.00059982,-0.00024461,0.00046630,-0.00043531,-0.00137790 ,-0.00000643,0.00000673,0.00000723,-0.00000557,-0.00002519,0.00003722, 0.00004541,0.00010664,-0.00004824,-0.00001102,-0.00000777,0.00006878,- 0.00009867,0.00015269,0.00013225,0.00001026,0.00000618,-0.00010886,-0. 00303116,-0.00059848,-0.00141901,0.00064256,-0.00043977,0.00033899,-0. 03574194,0.05814932,0.07305593,0.00003084,0.00014114,-0.00002834,0.000 26861,0.00072595,-0.00061351,-0.00157099,-0.00174182,0.00203512,-0.109 41097,-0.09768647,0.04089156,-0.01686889,-0.02610170,0.00963513,0.0006 5622,-0.00051546,0.00192850,-0.00001941,0.00022692,-0.00012016,0.00004 570,0.00008072,-0.00001149,-0.00000907,-0.00000153,-0.00000470,0.00000 146,-0.00000314,-0.00001048,0.00000162,0.00001535,-0.00007153,-0.00003 573,-0.00002600,0.00003005,0.00025369,0.00017913,0.00007722,0.00034856 ,0.00011587,-0.00021883,-0.00026956,-0.00008540,0.00006451,-0.00006226 ,-0.00002763,-0.00001734,0.00002520,0.00003363,0.00003909,0.00015465,0 .00000867,0.00002764,-0.00001046,-0.00001259,-0.00000770,0.00010764,-0 .00002870,-0.00003043,0.00049784,0.00050199,-0.00097068,0.00096912,0.0 0029715,0.00064256,-0.00534965,0.00002971,-0.00298333,0.00955934,0.013 63721,-0.00731313,0.11959351,0.00032517,0.00032356,-0.00003261,-0.0001 5085,0.00000112,-0.00030085,0.00078890,-0.00069212,-0.00080114,-0.0981 5179,-0.21557449,0.06889988,-0.00049777,-0.00073911,-0.00020784,-0.000 34246,0.00009708,0.00064656,0.00014778,0.00023484,-0.00030063,-0.00006 642,-0.00003087,0.00000350,0.00000792,0.00000182,-0.00003296,-0.000006 73,-0.00001436,-0.00000912,-0.00000649,0.00003032,-0.00002224,0.000032 48,-0.00003021,0.00001031,0.00013366,0.00000450,0.00009720,0.00049597, 0.00011973,-0.00078932,-0.00091300,-0.00070476,0.00048895,-0.00009063, -0.00017084,-0.00011007,0.00006837,0.00007790,0.00011911,0.00023235,0. 00034795,-0.00020705,0.00003566,0.00005531,0.00010123,0.00021212,0.000 18792,-0.00022594,0.00004918,0.00023294,-0.00064453,-0.00017440,0.0007 6095,-0.00043977,0.00002971,0.00146204,-0.00000139,-0.01330289,-0.0203 1967,0.00984914,0.11040806,0.23110668,-0.00016037,-0.00032017,-0.00005 928,0.00183682,0.00081283,0.00153608,0.01707674,0.03062782,-0.01610373 ,0.04080316,0.06629880,-0.07660670,-0.00739663,-0.01231814,0.00414087, -0.00041440,-0.00114394,0.00149918,-0.00018204,-0.00001741,0.00008024, 0.00008456,0.00004893,-0.00000248,0.00000564,0.00000048,0.00002172,-0. 00000268,-0.00000444,-0.00000758,-0.00000273,0.00001124,-0.00003577,0. 00001051,-0.00001111,0.00000656,0.00007762,0.00011455,-0.00008750,0.00 028643,0.00018168,-0.00025720,-0.00014294,-0.00022633,0.00007793,0.000 08397,-0.00002664,-0.00015223,0.00000824,0.00001483,0.00001808,0.00012 664,-0.00000398,-0.00023316,0.00000018,0.00001681,0.00000618,0.0000185 4,0.00007978,-0.00005692,0.00032449,0.00043866,-0.00008134,0.00070250, 0.00040792,0.00033899,-0.00298333,-0.00000139,-0.00085226,-0.00521142, -0.00703816,0.00311296,-0.04234031,-0.07603578,0.08724276,0.00104859,- 0.00087580,0.00207890,-0.02430427,0.04295440,0.01177076,-0.08288958,0. 02542167,0.01580262,-0.00746369,0.01769550,0.00787284,-0.00275614,-0.0 0013827,-0.00172893,0.00061035,-0.00012468,-0.00013002,-0.00039628,0.0 0024907,0.00055398,0.00033197,0.00001076,0.00001083,0.00009042,0.00000 584,0.00016477,-0.00004014,-0.00004437,-0.00006737,-0.00004627,0.00002 314,-0.00001876,0.00002963,-0.00012207,0.00001469,0.00003732,0.0000833 9,0.00002639,0.00066608,-0.00027555,0.00063276,0.00023086,-0.00035194, -0.00081948,-0.00006478,-0.00011600,-0.00009210,-0.00000447,0.00002806 ,0.00003372,0.00006251,0.00019728,-0.00009473,0.00003996,0.00000362,0. 00006366,0.00003337,0.00021209,0.00029579,0.00001149,0.00002998,-0.000 18986,0.00107702,-0.00134056,0.00000216,0.00034856,0.00049597,0.000286 43,0.00065181,0.00094612,0.00409086,0.00046561,-0.00014621,-0.00182445 ,0.35594631,-0.00080363,-0.00026197,-0.00170983,0.01431493,-0.01075844 ,-0.00119165,0.01406561,-0.15778774,0.00012089,0.00892379,-0.01365739, -0.01239413,0.00156128,-0.00021189,0.00145410,0.00021949,0.00013123,0. 00022274,0.00010445,-0.00017478,-0.00014090,-0.00010040,-0.00000283,0. 00001031,-0.00003207,-0.00000453,-0.00005094,0.00001108,0.00002195,0.0 0003307,0.00003124,0.00000499,-0.00001755,-0.00004551,0.00004450,-0.00 000798,0.00000777,0.00002042,-0.00000205,-0.00027555,0.00021183,-0.000 45751,-0.00025606,0.00002138,0.00047684,0.00004953,0.00006949,-0.00000 185,0.00000532,-0.00001257,-0.00002070,-0.00002490,-0.00008958,0.00005 421,-0.00001805,-0.00000525,-0.00003510,0.00003052,0.00000673,-0.00017 265,0.00002666,0.00000046,-0.00006672,-0.00099029,0.00039676,-0.000599 82,0.00011587,0.00011973,0.00018168,-0.00027284,0.00127048,-0.00156979 ,-0.00020961,0.00156031,0.00031553,-0.09621505,0.32948022,0.00022850,- 0.00020193,-0.00140412,-0.00111551,0.00240379,0.00295987,0.01758837,-0 .00782231,-0.06622976,0.02207673,-0.03949472,-0.01180203,0.00075018,0. 00097072,0.00058641,0.00053104,-0.00046069,0.00195880,0.00036014,-0.00 009531,-0.00033671,-0.00029887,-0.00004786,0.00005023,-0.00011304,-0.0 0000036,-0.00018098,0.00006557,0.00002146,0.00003072,0.00005495,-0.000 00191,0.00000354,0.00005654,0.00003003,0.00002038,-0.00003332,-0.00006 681,-0.00002582,0.00063276,-0.00045751,-0.00246794,-0.00182980,0.00067 460,0.00159117,0.00018135,0.00010822,0.00001806,0.00003688,-0.00003062 ,-0.00007690,-0.00012930,-0.00016716,0.00009083,-0.00002665,-0.0000004 7,-0.00001081,0.00060616,-0.00077387,-0.00049106,0.00000310,0.00001774 ,0.00003503,0.00120811,-0.00100301,-0.00024461,-0.00021883,-0.00078932 ,-0.00025720,0.00050253,-0.00074464,-0.00876860,-0.00066323,0.00021947 ,0.00287552,-0.19080883,0.04018785,0.19149786,0.00087372,0.00166982,-0 .00067277,-0.00114352,-0.00248676,-0.00050622,-0.02579355,0.02887798,0 .00502161,0.00311983,-0.00710174,-0.00072404,0.00252146,0.00059314,-0. 00036075,-0.00059836,-0.00014369,0.00142857,0.00061656,-0.00029959,-0. 00071718,-0.00049201,-0.00001635,0.00002430,-0.00013654,-0.00001257,-0 .00026087,0.00006799,0.00004106,0.00007283,0.00006788,-0.00002232,0.00 002515,0.00002626,0.00014318,-0.00000462,-0.00005870,-0.00012903,-0.00 003733,0.00023086,-0.00025606,-0.00182980,-0.00132697,0.00067704,0.001 36459,0.00017498,0.00014009,0.00007628,0.00002615,-0.00004212,-0.00006 891,-0.00013182,-0.00020405,0.00010746,-0.00004125,-0.00000358,-0.0000 3137,0.00040442,-0.00067996,-0.00046990,-0.00001994,-0.00004005,0.0001 5480,0.00118088,0.00031004,0.00046630,-0.00026956,-0.00091300,-0.00014 294,0.00030606,-0.00079550,-0.00323304,-0.00066300,0.00042968,0.000508 58,-0.18026139,-0.00597408,0.09712051,0.48391758,-0.00072732,0.0010789 2,0.00013863,0.00098715,-0.00235110,-0.00084139,0.02521669,-0.00400602 ,-0.01860572,0.00176498,-0.00314269,-0.00039387,-0.00035154,0.00110895 ,0.00054164,-0.00004462,-0.00028274,-0.00068484,-0.00021181,0.00028620 ,0.00020804,0.00015892,-0.00002852,-0.00003779,0.00004749,0.00002497,0 .00008850,-0.00001363,-0.00001833,-0.00002630,-0.00005767,-0.00001829, 0.00004620,0.00004067,-0.00002960,-0.00002638,-0.00001581,-0.00008245, -0.00002339,-0.00035194,0.00002138,0.00067460,0.00067704,-0.00001627,- 0.00052927,-0.00010732,-0.00008150,0.00002964,-0.00001810,0.00002027,0 .00002114,0.00003501,0.00005315,-0.00003752,0.00001938,0.00001076,0.00 000381,-0.00022961,0.00011945,0.00021422,-0.00009471,-0.00000599,0.000 23908,-0.00034956,0.00041778,-0.00043531,-0.00008540,-0.00070476,-0.00 022633,0.00017025,0.00027330,-0.00081751,-0.00001905,-0.00000080,0.000 15306,-0.03840920,-0.10707009,0.03327880,-0.17211593,0.95032436,-0.000 65207,0.00022086,0.00177703,-0.00256636,0.00708775,0.00280342,0.004633 52,-0.02088763,-0.01756087,0.00122250,-0.00005863,-0.00115000,-0.00013 773,-0.00170320,0.00082912,0.00035560,0.00008896,-0.00152002,-0.000401 08,0.00005861,0.00043050,0.00031227,0.00004875,-0.00004347,0.00010124, 0.00000402,0.00018703,-0.00005886,-0.00000993,-0.00000902,-0.00004446, 0.00000474,-0.00001242,-0.00008743,-0.00001631,-0.00003556,0.00004058, 0.00008657,0.00001688,-0.00081948,0.00047684,0.00159117,0.00136459,-0. 00052927,-0.00106848,-0.00015087,-0.00008929,-0.00001928,-0.00003116,0 .00003097,0.00004824,0.00009895,0.00010821,-0.00005037,0.00002652,0.00 000295,-0.00001119,-0.00048446,0.00066077,0.00037874,0.00000968,0.0000 1401,-0.00001806,-0.00114158,0.00019367,-0.00137790,0.00006451,0.00048 895,0.00007793,-0.00042075,0.00022081,0.00058401,0.00029019,-0.0002415 2,-0.00004060,0.10042074,0.01092515,-0.10804573,-0.16231643,0.04247463 ,0.32705489,-0.00019634,0.00000108,0.00007302,-0.00017625,-0.00053773, 0.00037752,0.00005773,-0.00328141,0.00049346,-0.00043591,-0.00013958,- 0.00005346,0.00001567,0.00033244,0.00000811,0.00001573,-0.00012651,-0. 00017461,-0.00007007,0.00002142,0.00006379,0.00005162,0.00000121,-0.00 000283,0.00001396,0.00000022,0.00002733,-0.00000821,-0.00000203,-0.000 00537,-0.00000452,0.00000340,-0.00000523,-0.00000644,-0.00001465,0.000 00289,0.00000542,0.00001868,0.00000261,-0.00006478,0.00004953,0.000181 35,0.00017498,-0.00010732,-0.00015087,-0.00002540,-0.00001159,-0.00000 589,-0.00000308,0.00000590,0.00000997,0.00002008,0.00001868,-0.0000084 1,0.00000300,0.00000032,-0.00000195,-0.00006002,0.00010237,0.00004695, -0.00000507,0.00000595,0.00000969,-0.00008642,-0.00010401,-0.00000643, -0.00006226,-0.00009063,0.00008397,0.00004065,0.00012482,0.00013971,0. 00005623,0.00001495,0.00010232,-0.01434866,-0.01887388,0.02251024,-0.1 0952614,-0.03837772,0.01418694,0.56821066,-0.00014902,0.00000341,-0.00 008530,0.00002096,0.00019119,-0.00006131,-0.00060487,0.00155793,0.0002 7751,0.00004418,0.00022136,-0.00002925,0.00009745,0.00013431,0.0000627 6,-0.00002602,-0.00015445,-0.00010218,-0.00001383,-0.00001021,0.000004 63,0.00000551,0.00000192,-0.00000822,0.00000870,-0.00000180,0.00001122 ,-0.00000717,0.00000350,0.00000774,-0.00000053,0.00000058,0.00000110,- 0.00001256,0.00001531,-0.00000519,0.00000050,-0.00000432,-0.00000754,- 0.00011600,0.00006949,0.00010822,0.00014009,-0.00008150,-0.00008929,-0 .00001159,0.00000134,0.00000281,-0.00000434,0.00000194,0.00000316,0.00 000863,0.00000287,0.00000209,0.00000057,-0.00000029,-0.00000763,-0.000 05304,0.00008794,0.00002844,-0.00000017,0.00000679,0.00004237,-0.00000 927,0.00002461,0.00000673,-0.00002763,-0.00017084,-0.00002664,-0.00004 290,0.00000990,0.00003789,-0.00001306,-0.00005607,-0.00007466,0.001219 70,0.00604024,0.00023874,-0.03541865,-0.14439767,0.02923048,-0.0544073 9,0.51292027,0.00003347,-0.00048146,0.00021551,-0.00003975,-0.00009487 ,-0.00028509,-0.00003630,0.00214040,-0.00019583,0.00021528,0.00056255, -0.00009648,0.00023762,0.00012722,-0.00006512,-0.00005705,-0.00004944, 0.00001092,0.00003737,0.00001725,-0.00004403,-0.00002770,-0.00000784,- 0.00000678,-0.00000260,0.00000228,-0.00000870,0.00000319,0.00000388,0. 00000531,-0.00000224,-0.00000683,0.00001133,-0.00000335,0.00000978,-0. 00000526,-0.00001474,-0.00002611,-0.00000992,-0.00009210,-0.00000185,0 .00001806,0.00007628,0.00002964,-0.00001928,-0.00000589,0.00000281,0.0 0001763,-0.00000333,-0.00000108,-0.00000076,-0.00000307,-0.00001242,0. 00000667,-0.00000201,-0.00000016,-0.00000689,-0.00003461,-0.00000871,0 .00000630,-0.00001711,-0.00001100,0.00004954,-0.00001007,0.00001238,0. 00000723,-0.00001734,-0.00011007,-0.00015223,-0.00002677,-0.00000216,0 .00005238,-0.00007272,-0.00005363,-0.00017880,0.02058873,0.01396307,0. 00013451,0.01410096,0.03142294,-0.10718561,-0.01060645,0.03894055,0.54 763033,-0.00008547,0.00013975,-0.00011087,0.00001087,-0.00002389,-0.00 001871,0.00102933,-0.00091978,-0.00044359,-0.00012547,-0.00008987,0.00 005031,-0.00010335,-0.00007247,-0.00000828,0.00003917,0.00002470,-0.00 002116,-0.00001058,0.00000250,0.00001653,0.00001007,0.00000188,-0.0000 0058,0.00000270,-0.00000024,0.00000444,-0.00000201,-0.00000038,-0.0000 0075,-0.00000151,0.,-0.00000069,-0.00000078,-0.00000036,-0.00000008,0. 00000315,0.00000259,0.00000226,-0.00000447,0.00000532,0.00003688,0.000 02615,-0.00001810,-0.00003116,-0.00000308,-0.00000434,-0.00000333,-0.0 0000031,0.00000122,0.00000178,0.00000340,0.00000546,-0.00000300,0.0000 0141,0.00000034,0.00000128,-0.00000777,0.00001673,0.00001112,0.0000024 7,0.00000228,-0.00001755,-0.00001871,-0.00001563,-0.00000557,0.0000252 0,0.00006837,0.00000824,0.00001267,0.00002091,0.00002420,0.00003079,0. 00003392,0.00004602,-0.00058759,-0.00201351,0.00203099,-0.01381282,0.0 0617254,0.00757018,-0.22965082,0.05915818,0.11995199,0.24521046,0.0000 0695,-0.00012042,0.00006435,-0.00000952,0.00030782,-0.00010148,0.00103 512,-0.00299410,-0.00052508,0.00007034,0.00032313,0.00003417,-0.000052 61,-0.00012859,-0.00001449,0.00001418,0.00006269,0.00003425,0.00000974 ,-0.00000007,-0.00000634,-0.00000608,-0.00000045,0.00000198,-0.0000034 1,0.00000067,-0.00000547,0.00000233,-0.00000033,-0.00000056,0.00000033 ,-0.00000061,0.00000009,0.00000204,-0.00000022,0.00000040,0.00000140,- 0.00000121,0.00000225,0.00002806,-0.00001257,-0.00003062,-0.00004212,0 .00002027,0.00003097,0.00000590,0.00000194,-0.00000108,0.00000122,-0.0 0000119,-0.00000144,-0.00000329,-0.00000247,0.00000007,-0.00000051,-0. 00000001,0.00000157,0.00001478,-0.00002175,-0.00001210,0.00000233,-0.0 0000185,-0.00002006,-0.00004169,-0.00000316,-0.00002519,0.00003363,0.0 0007790,0.00001483,-0.00000317,0.00001941,0.00005858,0.00005496,0.0000 3185,-0.00014311,-0.00434610,-0.00461213,0.00360849,-0.02591257,0.0083 0311,0.01722433,0.06494221,-0.06805901,-0.04358063,-0.06496674,0.07384 981,-0.00003257,0.00014362,-0.00015876,0.00012155,0.00007790,-0.000143 26,-0.00062192,0.00093400,0.00059094,-0.00003575,-0.00003949,-0.000015 45,-0.00007450,-0.00014240,-0.00006988,0.00005395,0.00006550,0.0000942 1,0.00002955,-0.00001684,-0.00002094,-0.00001969,0.00000261,0.00000135 ,-0.00000615,-0.00000153,-0.00001308,0.00000175,0.00000199,0.00000400, 0.00000215,-0.00000192,0.00000124,0.00000253,0.00001141,-0.00000072,0. 00000232,-0.00000700,0.00000188,0.00003372,-0.00002070,-0.00007690,-0. 00006891,0.00002114,0.00004824,0.00000997,0.00000316,-0.00000076,0.000 00178,-0.00000144,-0.00000213,-0.00000455,-0.00000370,0.00000106,-0.00 000036,0.00000035,0.00000149,0.00002386,-0.00002782,-0.00001757,0.0000 0258,-0.00000061,-0.00003389,0.00002447,-0.00003667,0.00003722,0.00003 909,0.00011911,0.00001808,0.00000251,-0.00001442,-0.00001650,0.0000125 5,0.00000136,0.00001438,0.00221256,0.00194741,0.00031659,0.01049190,-0 .00536171,-0.00895529,0.11935862,-0.03947663,-0.13013779,-0.13173656,0 .04302460,0.13631324,-0.00030305,-0.00018322,0.00010001,0.00002973,-0. 00002694,0.00036943,-0.00007629,0.00084777,0.00083067,-0.00011337,-0.0 0006621,0.00006357,-0.00001663,-0.00003185,-0.00002950,-0.00001773,0.0 0002605,0.00001971,-0.00000217,0.00000207,0.00000052,0.00000188,-0.000 00070,0.00000325,-0.00000134,0.00000060,-0.00000010,0.00000218,-0.0000 0166,-0.00000395,0.00000127,0.00000155,-0.00000303,0.00000139,-0.00001 052,0.00000365,-0.00000066,0.00000902,0.00000326,0.00003996,-0.0000180 5,-0.00002665,-0.00004125,0.00001938,0.00002652,0.00000300,0.00000057, -0.00000201,0.00000141,-0.00000051,-0.00000036,-0.00000122,-0.00000136 ,-0.00000055,-0.00000093,-0.00000058,0.00000183,0.00001538,-0.00002279 ,-0.00000861,0.00000515,0.00000028,-0.00000615,-0.00001406,-0.00002200 ,-0.00001102,-0.00001046,0.00003566,0.00000018,0.00001515,-0.00000194, -0.00001182,0.00000896,-0.00001626,0.00004075,-0.00139096,-0.00019661, -0.00158597,0.01350138,-0.00344263,0.01127218,-0.15928097,0.08426596,- 0.09921629,-0.01480372,0.01098882,-0.01678267,0.17111117,0.00023297,0. 00016071,0.00023861,-0.00009307,0.00008942,0.00032436,-0.00015882,0.00 017114,-0.00015703,-0.00006572,0.00014730,-0.00005454,0.00003829,-0.00 004927,-0.00005314,-0.00000191,0.00003048,0.00000130,0.00000482,-0.000 00799,-0.00000586,-0.00000213,0.00000176,0.00000135,-0.00000099,-0.000 00048,-0.00000183,0.00000069,0.00000051,-0.00000080,0.00000127,-0.0000 0025,-0.00000188,-0.00000171,-0.00000291,0.00000228,-0.00000096,0.0000 0594,0.00000295,0.00000362,-0.00000525,-0.00000047,-0.00000358,0.00001 076,0.00000295,0.00000032,-0.00000029,-0.00000016,0.00000034,-0.000000 01,0.00000035,0.00000025,-0.00000199,0.00000074,-0.00000058,-0.0000009 3,-0.00000023,0.00000045,-0.00000874,0.00000030,0.00000150,-0.00000376 ,-0.00001226,-0.00001453,-0.00002390,-0.00000777,-0.00001259,0.0000553 1,0.00001681,0.00000217,0.00000542,0.00003345,0.00001195,-0.00003453,- 0.00004837,-0.00231942,0.00032755,-0.00131381,0.02417698,-0.01299580,0 .01447329,0.08657993,-0.11090797,0.08195341,0.00431026,-0.00421211,0.0 0494767,-0.09394374,0.12010187,-0.00019088,0.00026575,-0.00026464,0.00 023294,-0.00025214,0.00002560,0.00029199,0.00166711,-0.00045043,-0.000 19778,-0.00048449,-0.00011441,-0.00013368,0.00003158,-0.00004440,0.000 05174,0.00003587,0.00002761,-0.00001890,0.00001426,0.00002896,0.000018 33,-0.00000056,0.00000358,0.00000280,0.00000044,0.00000649,-0.00000048 ,-0.00000295,-0.00000701,-0.00000130,0.00000173,-0.00000332,0.00000471 ,-0.00001538,0.00000553,0.00000132,0.00001126,0.00000554,0.00006366,-0 .00003510,-0.00001081,-0.00003137,0.00000381,-0.00001119,-0.00000195,- 0.00000763,-0.00000689,0.00000128,0.00000157,0.00000149,0.00000267,0.0 0000864,-0.00000509,0.00000183,-0.00000023,0.00000505,0.00001707,-0.00 001456,0.00000867,0.00000262,0.00000103,-0.00002783,0.00001784,-0.0001 0080,0.00006878,-0.00000770,0.00010123,0.00000618,0.00003992,-0.000002 93,-0.00003869,-0.00001316,-0.00001427,0.00022591,0.00235200,-0.000233 91,0.00030858,-0.01008283,0.00305251,-0.00576574,-0.09945409,0.0796891 4,-0.14002322,0.01096795,-0.00950305,0.01302766,0.11003740,-0.08619485 ,0.14789875,-0.00004260,-0.00008495,-0.00009543,-0.00008240,0.00042034 ,-0.00028570,-0.00071764,-0.00138228,0.00016610,-0.00008448,0.00025592 ,0.00009851,-0.00016639,-0.00032045,-0.00008881,0.00009450,0.00015751, 0.00016229,0.00005910,-0.00001574,-0.00003486,-0.00003893,-0.00000114, 0.00000326,-0.00001052,-0.00000120,-0.00002259,0.00000457,0.00000278,0 .00000659,0.00000349,-0.00000257,0.00000372,0.00000212,0.00001808,-0.0 0000321,0.00000263,-0.00001728,-0.00000053,0.00006251,-0.00002490,-0.0 0012930,-0.00013182,0.00003501,0.00009895,0.00002008,0.00000863,-0.000 00307,0.00000340,-0.00000329,-0.00000455,-0.00000983,-0.00000808,0.000 00283,-0.00000122,0.00000025,0.00000267,0.00004540,-0.00004780,-0.0000 3829,0.00000029,-0.00000642,-0.00007333,-0.00002049,-0.00005277,0.0000 4541,0.00015465,0.00023235,0.00012664,-0.00001113,0.00000317,0.0000577 2,0.00007214,0.00003510,-0.00015321,-0.00019855,0.00041655,0.00247351, -0.00323084,-0.00491200,-0.01357977,-0.06982526,-0.04911528,-0.0543394 5,0.01059394,0.01647114,0.01929911,-0.00635629,-0.01379647,-0.01523406 ,0.07103528,0.00007775,-0.00002762,-0.00003234,0.00004842,0.00023008,0 .00001109,0.00014236,-0.00009246,0.00026908,-0.00022860,0.00016380,-0. 00002290,-0.00018417,-0.00003076,-0.00024702,0.00007553,0.00012156,0.0 0020159,0.00001535,0.00001141,0.00000268,-0.00000348,-0.00000693,0.000 01324,-0.00000667,0.00000013,-0.00000885,0.00000666,-0.00000364,-0.000 01228,0.00000522,0.00000436,-0.00000863,0.00000869,-0.00003172,0.00001 577,-0.00000243,0.00002169,0.00000948,0.00019728,-0.00008958,-0.000167 16,-0.00020405,0.00005315,0.00010821,0.00001868,0.00000287,-0.00001242 ,0.00000546,-0.00000247,-0.00000370,-0.00000808,-0.00000116,-0.0000011 8,-0.00000136,-0.00000199,0.00000864,0.00008075,-0.00008615,-0.0000339 8,0.00001769,0.00000406,-0.00007082,-0.00006364,-0.00030650,0.00010664 ,0.00000867,0.00034795,-0.00000398,0.00006444,0.00001215,0.00008118,0. 00006815,0.00000215,-0.00005039,0.00021527,0.00063842,0.00256637,-0.00 384046,-0.01648549,-0.02549045,-0.05023581,-0.14705559,-0.12363855,-0. 00267422,-0.00487078,-0.00513766,0.00491808,0.01196495,0.01273368,0.05 193601,0.15880026,-0.00004563,0.00000403,-0.00006969,0.00008787,0.0001 9845,-0.00015441,0.00064077,-0.00128954,0.00015933,0.00028766,0.000161 28,0.00014938,0.00012528,0.00010651,-0.00006016,-0.00007828,-0.0001142 9,-0.00012533,-0.00001161,0.00000194,-0.00000608,0.00000246,-0.0000000 9,-0.00000703,0.00000415,-0.00000044,0.00000741,-0.00000350,0.00000126 ,0.00000486,-0.00000128,-0.00000023,0.00000338,-0.00000567,0.00000895, -0.00000452,-0.00000116,-0.00000722,-0.00000797,-0.00009473,0.00005421 ,0.00009083,0.00010746,-0.00003752,-0.00005037,-0.00000841,0.00000209, 0.00000667,-0.00000300,0.00000007,0.00000106,0.00000283,-0.00000118,0. 00000229,-0.00000055,0.00000074,-0.00000509,-0.00004144,0.00005140,0.0 0001425,0.00000212,0.00001256,0.00006117,0.00006631,0.00012193,-0.0000 4824,0.00002764,-0.00020705,-0.00023316,-0.00002900,-0.00000343,-0.000 01465,-0.00003125,0.00004159,-0.00011475,-0.00128329,-0.00025461,-0.00 120854,0.00518306,0.00613373,0.01440791,-0.05379972,-0.12019404,-0.191 33564,-0.00616834,-0.00873571,-0.01194393,-0.00445984,-0.01265868,-0.0 1418588,0.05979304,0.13325427,0.20701716,-0.00016181,-0.00043322,0.000 43813,0.00007109,0.00199094,0.00109612,0.00374023,-0.01066232,0.003526 60,-0.00196748,0.00361946,-0.00032558,-0.00105062,-0.00001106,0.000044 27,0.00017883,0.00002555,-0.00043416,-0.00024120,0.00015273,0.00028071 ,0.00018889,-0.00000607,-0.00000471,0.00005215,0.00000829,0.00009972,- 0.00002209,-0.00002042,-0.00003626,-0.00002779,0.00001098,-0.00000831, 0.00000454,-0.00007055,0.00000632,0.00001886,0.00004328,0.00001061,0.0 0003337,0.00003052,0.00060616,0.00040442,-0.00022961,-0.00048446,-0.00 006002,-0.00005304,-0.00003461,-0.00000777,0.00001478,0.00002386,0.000 04540,0.00008075,-0.00004144,0.00001538,0.00000045,0.00001707,-0.00010 984,0.00021144,0.00016786,0.00000260,0.00001455,-0.00004194,-0.0001731 3,-0.00015383,-0.00009867,0.00010764,0.00021212,0.00001854,-0.00004493 ,0.00010698,0.00151865,0.00018788,-0.00022279,-0.00011316,-0.04756204, 0.06569037,0.03452024,-0.17346978,0.22337752,0.04456102,0.01775698,-0. 00525882,0.00732738,0.00243867,0.00093653,-0.00213564,-0.00097629,-0.0 0505102,0.00113806,0.00044597,-0.00057663,-0.00165364,0.20154518,0.000 52856,-0.00049325,-0.00048103,-0.00009851,-0.00228882,-0.00139551,-0.0 0292358,0.01154353,0.00204700,0.00110610,-0.00199721,0.00058967,0.0008 0801,-0.00045457,-0.00022491,-0.00016600,0.00008294,0.00061275,0.00024 257,-0.00023785,-0.00028125,-0.00019401,0.00000859,0.00003000,-0.00005 651,-0.00001767,-0.00010378,0.00002194,0.00002053,0.00002959,0.0000528 9,0.00001161,-0.00002975,-0.00002683,0.00004041,0.00001932,0.00000153, 0.00003673,0.00000664,0.00021209,0.00000673,-0.00077387,-0.00067996,0. 00011945,0.00066077,0.00010237,0.00008794,-0.00000871,0.00001673,-0.00 002175,-0.00002782,-0.00004780,-0.00008615,0.00005140,-0.00002279,-0.0 0000874,-0.00001456,0.00021144,-0.00017839,-0.00024412,0.00006259,0.00 000259,-0.00010074,0.00013912,-0.00001630,0.00015269,-0.00002870,0.000 18792,0.00007978,-0.00000700,-0.00015055,-0.00097398,-0.00000818,0.000 20502,-0.00008913,0.05512808,-0.01368818,-0.03536733,0.20936850,-0.669 89269,-0.08120619,0.01438686,-0.05098885,-0.00167931,0.00103456,0.0010 1347,-0.00082547,-0.00307250,-0.00508837,0.00051503,-0.00081265,-0.003 96939,0.00277503,-0.27613008,0.73611866,0.00030905,-0.00016667,-0.0005 9617,0.00063394,-0.00298650,-0.00143686,0.00313938,0.00678337,0.005312 71,0.00016098,-0.00050381,0.00030912,0.00010278,0.00058071,-0.00002772 ,-0.00017658,0.00003028,0.00038366,0.00009085,0.00002949,-0.00010576,- 0.00007542,-0.00002594,0.00001709,-0.00003268,0.00000345,-0.00005135,0 .00002198,-0.00000431,-0.00000823,0.00000908,0.00000116,0.00000708,0.0 0004404,-0.00001267,0.00001059,-0.00001379,-0.00003271,-0.00000827,0.0 0029579,-0.00017265,-0.00049106,-0.00046990,0.00021422,0.00037874,0.00 004695,0.00002844,0.00000630,0.00001112,-0.00001210,-0.00001757,-0.000 03829,-0.00003398,0.00001425,-0.00000861,0.00000030,0.00000867,0.00016 786,-0.00024412,-0.00013027,-0.00001959,-0.00001097,0.00004304,0.00013 430,0.00009830,0.00013225,-0.00003043,-0.00022594,-0.00005692,0.000106 55,-0.00010907,-0.00035702,-0.00014406,0.00008848,0.00003886,0.0353126 8,-0.04222678,-0.00761534,0.04616122,-0.09090001,-0.09640275,0.0053133 4,0.01157649,0.02264295,-0.00217338,-0.00087245,0.00109845,-0.00192657 ,-0.00087424,0.00019720,0.00129691,0.00566142,-0.00212826,-0.08943742, 0.11549554,0.07808231,0.00144847,-0.00011292,0.00161136,-0.01703660,-0 .02455323,0.01043421,-0.12314641,-0.10797870,0.05029827,0.00012158,-0. 00108101,-0.00013032,0.00062474,0.00082818,-0.00057198,0.00011219,0.00 010444,-0.00000774,-0.00001671,0.00001618,0.00003889,0.00001278,-0.000 00750,0.00000465,0.00000361,-0.00000035,0.00000675,-0.00000292,-0.0000 0070,0.00000106,-0.00000089,0.00000307,0.00000178,-0.00000237,0.000000 30,-0.00000234,-0.00000055,-0.00000438,0.00000151,0.00001149,0.0000266 6,0.00000310,-0.00001994,-0.00009471,0.00000968,-0.00000507,-0.0000001 7,-0.00001711,0.00000247,0.00000233,0.00000258,0.00000029,0.00001769,0 .00000212,0.00000515,0.00000150,0.00000262,0.00000260,0.00006259,-0.00 001959,-0.00006152,-0.00003931,-0.00008853,0.00000278,0.00002920,0.000 01026,0.00049784,0.00004918,0.00032449,-0.00000319,-0.00004817,0.00016 543,0.00053336,0.00025584,-0.00000029,0.00682528,0.02056677,-0.0047891 0,0.00274436,0.00073565,-0.00118402,-0.00225015,0.00037442,0.00179652, -0.00015698,0.00065562,-0.00021169,-0.00091033,0.00010377,0.00037269,- 0.00184551,0.00008296,0.00132359,-0.00047610,-0.00015321,0.00032576,0. 13677233,0.00045735,0.00010062,0.00010611,-0.00171240,0.00104691,0.000 79933,-0.09919793,-0.19931614,0.06962450,-0.00001977,0.00309907,0.0000 0789,0.00005193,0.00005576,-0.00033144,0.00021995,0.00027829,-0.000064 89,-0.00000506,-0.00002535,0.00005088,0.00000800,0.00000377,0.00000464 ,-0.00000233,-0.00000261,0.00000126,-0.00000033,0.00000100,0.00000143, 0.00000407,0.00000113,-0.00000335,-0.00000966,0.00000156,-0.00000151,0 .00000096,0.00001026,0.00000719,0.00002998,0.00000046,0.00001774,-0.00 004005,-0.00000599,0.00001401,0.00000595,0.00000679,-0.00001100,0.0000 0228,-0.00000185,-0.00000061,-0.00000642,0.00000406,0.00001256,0.00000 028,-0.00000376,0.00000103,0.00001455,0.00000259,-0.00001097,-0.000039 31,-0.00005972,-0.00012831,-0.00010559,-0.00001946,0.00000618,0.000501 99,0.00023294,0.00043866,-0.00014666,0.00039999,0.00082415,-0.00012146 ,0.00110608,-0.00111455,-0.00203598,-0.03616756,0.00332834,-0.00776896 ,-0.00034892,0.00546644,-0.00044125,0.00074926,0.00023090,-0.00012196, 0.00086222,0.00002271,-0.00023400,0.00032154,-0.00088342,0.00054746,0. 00067170,0.00055600,0.00198955,-0.00019723,-0.00129519,0.10850026,0.22 527648,0.00001913,-0.00104769,0.00142908,-0.00858700,-0.01074110,0.004 95658,0.04967496,0.07515253,-0.08674396,0.01724222,0.02612035,-0.01421 351,0.00157845,0.00094247,0.00182944,0.00016670,-0.00023900,-0.0001518 6,-0.00004538,-0.00007624,0.00004158,0.00000930,-0.00000065,-0.0000010 0,-0.00000441,0.00000279,0.00000277,0.00000440,0.00000567,0.00000283,0 .00000265,-0.00000887,0.00001011,0.00000076,0.00000311,-0.00000139,-0. 00005528,-0.00002118,-0.00002704,-0.00018986,-0.00006672,0.00003503,0. 00015480,0.00023908,-0.00001806,0.00000969,0.00004237,0.00004954,-0.00 001755,-0.00002006,-0.00003389,-0.00007333,-0.00007082,0.00006117,-0.0 0000615,-0.00001226,-0.00002783,-0.00004194,-0.00010074,0.00004304,-0. 00008853,-0.00012831,0.00029998,-0.00018091,0.00004065,-0.00010886,-0. 00097068,-0.00064453,-0.00008134,0.00000632,-0.00049555,0.00106603,0.0 0026122,-0.00040172,-0.00640286,-0.00340903,-0.01037825,0.00369827,-0. 00086756,-0.00046665,0.00157886,0.00169209,-0.00026408,-0.00098172,-0. 00011830,-0.00048867,-0.00018946,0.00169466,-0.00018715,-0.00126233,0. 00020461,-0.00015049,-0.00034208,0.00023148,0.00012582,-0.00016020,-0. 05641831,-0.07714470,0.09608679,0.00051552,-0.00105555,-0.00020808,-0. 11400769,0.10065859,0.03946833,-0.01250552,0.02575144,0.01019234,0.000 68224,0.00069962,0.00081580,0.00002404,-0.00042494,0.00003112,0.000042 26,0.00001892,-0.00004862,-0.00001996,0.00001293,0.00004419,0.00001917 ,0.00000418,-0.00000048,0.00000575,0.00000060,0.00000993,-0.00000240,- 0.00000306,-0.00000512,-0.00000385,-0.00000091,0.00000074,0.00000225,- 0.00000720,0.00000255,-0.00000332,0.00000273,0.00000110,0.00002963,-0. 00004551,0.00005654,0.00002626,0.00004067,-0.00008743,-0.00000644,-0.0 0001256,-0.00000335,-0.00000078,0.00000204,0.00000253,0.00000212,0.000 00869,-0.00000567,0.00000139,-0.00000171,0.00000471,0.00000454,-0.0000 2683,0.00004404,-0.00000237,-0.00000966,0.00000076,0.00022340,-0.00003 794,0.00016502,-0.00003573,0.00003248,0.00001051,0.00013940,-0.0004236 2,-0.00088189,0.00002703,-0.00010597,-0.00010741,-0.00917764,0.0008941 8,-0.00035970,0.00205213,0.00048630,-0.00295794,-0.00000568,-0.0000322 1,0.00013542,-0.00002494,-0.00005520,0.00002187,-0.00001807,-0.0000418 7,0.00005028,-0.00002910,-0.00003951,-0.00003313,-0.00103487,0.0010669 5,0.00113002,0.00077563,-0.00081213,0.00054647,0.12209520,-0.00078046, 0.00083341,0.00025789,0.10234311,-0.21800183,-0.06392127,-0.00176252,- 0.00107188,-0.00000383,-0.00011231,-0.00037790,-0.00069627,-0.00005257 ,0.00033922,0.00037735,0.00012020,-0.00007815,-0.00000761,-0.00000310, 0.00000241,0.00000882,0.00000168,-0.00000300,-0.00000133,-0.00000488,0 .00000023,-0.00000007,0.00000235,0.00000551,0.00000499,0.00000265,-0.0 0000320,0.00000058,-0.00000720,0.00000417,-0.00000134,0.00000006,-0.00 000297,-0.00000128,-0.00012207,0.00004450,0.00003003,0.00014318,-0.000 02960,-0.00001631,-0.00001465,0.00001531,0.00000978,-0.00000036,-0.000 00022,0.00001141,0.00001808,-0.00003172,0.00000895,-0.00001052,-0.0000 0291,-0.00001538,-0.00007055,0.00004041,-0.00001267,0.00000030,0.00000 156,0.00000311,-0.00018365,0.00002479,-0.00008320,-0.00002600,-0.00003 021,-0.00001111,-0.00026717,0.00079031,0.00029307,0.00011965,0.0000344 2,-0.00004552,0.00074816,0.00133991,-0.00063739,-0.00059966,0.00033892 ,0.00063634,0.00004197,0.00000782,-0.00012580,0.00002214,0.00001347,-0 .00001700,-0.00000764,-0.00000021,0.00000063,-0.00000166,-0.00000018,0 .00000663,0.00017298,-0.00015434,-0.00002719,0.00054809,0.00036827,0.0 0027348,-0.11335971,0.23421415,0.01723399,-0.02869114,-0.01293728,0.04 049491,-0.06555104,-0.07310719,-0.00384933,0.01019451,0.00287152,-0.00 022111,0.00013004,-0.00043631,0.00014042,0.00002012,0.00017301,0.00003 484,0.00002253,-0.00001303,-0.00001106,0.00000082,0.00002612,0.0000118 8,0.00000039,0.00000136,0.00000307,-0.00000036,0.00000505,-0.00000249, -0.00000141,-0.00000174,-0.00000126,0.00000101,-0.00000043,0.00000255, -0.00000134,0.00000045,0.00000119,0.00000154,-0.00000046,0.00001469,-0 .00000798,0.00002038,-0.00000462,-0.00002638,-0.00003556,0.00000289,-0 .00000519,-0.00000526,-0.00000008,0.00000040,-0.00000072,-0.00000321,0 .00001577,-0.00000452,0.00000365,0.00000228,0.00000553,0.00000632,0.00 001932,0.00001059,-0.00000234,-0.00000151,-0.00000139,0.00002232,0.000 02424,0.00004247,0.00003005,0.00001031,0.00000656,-0.00087494,0.000090 45,-0.00056268,-0.00004095,0.00010612,-0.00004195,-0.00447647,0.000818 06,0.00081031,0.00056318,0.00003477,-0.00143737,-0.00005818,0.00003528 ,0.00010233,-0.00001390,-0.00002177,0.00002805,-0.00004194,-0.00012704 ,0.00000822,0.00003158,-0.00001504,0.00002665,-0.00041820,0.00057242,0 .00057882,0.00036217,-0.00020418,0.00024456,-0.04178233,0.07247408,0.0 8423695,0.00028932,0.00062040,0.00008722,-0.10744862,-0.09688515,0.042 85215,-0.01958460,-0.02861110,0.00970749,0.00071559,-0.00022114,0.0020 4023,-0.00000053,0.00029203,-0.00017135,-0.00001268,0.00007589,-0.0000 0708,0.00001313,-0.00000697,-0.00000734,-0.00000941,-0.00000314,0.0000 0218,-0.00000100,-0.00000081,-0.00000387,0.00000029,0.00000033,0.00000 024,0.00000218,0.00000218,-0.00000258,-0.00000332,0.00000006,0.0000011 9,0.00000174,0.00000421,0.00000363,0.00003732,0.00000777,-0.00003332,- 0.00005870,-0.00001581,0.00004058,0.00000542,0.00000050,-0.00001474,0. 00000315,0.00000140,0.00000232,0.00000263,-0.00000243,-0.00000116,-0.0 0000066,-0.00000096,0.00000132,0.00001886,0.00000153,-0.00001379,-0.00 000055,0.00000096,-0.00005528,-0.00003191,-0.00000932,0.00000101,0.000 25369,0.00013366,0.00007762,0.00004638,0.00009491,-0.00009056,0.000461 67,0.00049401,-0.00100159,0.00344512,-0.00021731,-0.00020317,-0.000435 23,-0.00009748,0.00065765,-0.00015577,0.00004947,-0.00002646,-0.000007 04,0.00014176,0.00002689,-0.00001987,0.00003740,-0.00017874,0.00017967 ,0.00008705,0.00009449,0.00015344,0.00004519,-0.00014171,-0.00524448,0 .00038591,-0.00291629,0.00909819,0.01375455,-0.00668621,0.11693849,0.0 0131683,0.00196214,-0.00064051,-0.09908410,-0.21859761,0.07182000,-0.0 0015641,-0.00257321,0.00037445,0.00016000,-0.00006639,0.00029967,0.000 15142,0.00032913,-0.00031170,-0.00010194,-0.00000418,0.00001403,0.0000 0571,0.00000075,-0.00001782,-0.00000688,-0.00000495,0.00000330,0.00000 295,0.00000009,-0.00000265,-0.00000186,-0.00000318,-0.00000185,0.00000 011,0.00000616,-0.00000298,0.00000273,-0.00000297,0.00000154,0.0000042 1,0.00000314,0.00000045,0.00008339,0.00002042,-0.00006681,-0.00012903, -0.00008245,0.00008657,0.00001868,-0.00000432,-0.00002611,0.00000259,- 0.00000121,-0.00000700,-0.00001728,0.00002169,-0.00000722,0.00000902,0 .00000594,0.00001126,0.00004328,0.00003673,-0.00003271,-0.00000438,0.0 0001026,-0.00002118,0.00001127,-0.00000538,0.00001645,0.00017913,0.000 00450,0.00011455,-0.00014908,0.00002377,0.00003644,-0.00002443,0.00042 143,-0.00060970,-0.00008334,0.00153710,-0.00017229,0.00032803,-0.00001 492,-0.00022418,0.00005029,-0.00003890,0.00000326,0.00000856,0.0000293 0,-0.00003204,-0.00003330,-0.00000148,-0.00005098,0.00001650,-0.000027 32,0.00002280,-0.00015533,0.00018271,0.00011162,0.00010854,0.00119221, -0.00034366,-0.01307463,-0.02097608,0.00897075,0.10971828,0.23428167,0 .01619786,0.02836153,-0.01373383,0.04298986,0.07239757,-0.08030209,-0. 00675179,-0.01185371,0.00388214,-0.00024715,-0.00090919,0.00106500,-0. 00007460,-0.00003230,-0.00002780,0.00003107,0.00002865,0.00000926,-0.0 0000052,0.00000722,0.00001263,0.00000376,-0.00000023,0.00000115,0.0000 0083,0.00000026,0.00000102,-0.00000032,-0.00000105,-0.00000088,-0.0000 0119,0.00000053,-0.00000031,0.00000110,-0.00000128,-0.00000046,0.00000 363,0.00000045,0.00000296,0.00002639,-0.00000205,-0.00002582,-0.000037 33,-0.00002339,0.00001688,0.00000261,-0.00000754,-0.00000992,0.0000022 6,0.00000225,0.00000188,-0.00000053,0.00000948,-0.00000797,0.00000326, 0.00000295,0.00000554,0.00001061,0.00000664,-0.00000827,0.00000151,0.0 0000719,-0.00002704,0.00002691,-0.00000097,0.00001586,0.00007722,0.000 09720,-0.00008750,-0.00003766,-0.00008993,-0.00002773,-0.00023431,0.00 030694,-0.00018211,0.00076641,-0.00005129,-0.00006567,0.00042426,0.000 03201,-0.00026286,-0.00018877,0.00003219,0.00001475,0.00000577,0.00001 120,0.00006189,-0.00008641,-0.00005194,-0.00001190,0.00007168,0.000030 68,0.00005578,-0.00016759,-0.00000845,0.00005305,-0.00257544,0.0003214 3,-0.00068823,-0.00598524,-0.00820882,0.00348654,-0.04397969,-0.079417 47,0.09102537,-0.28529096,-0.00464682,-0.08573080,0.00262269,0.0000729 0,0.00164151,0.00086960,0.00027833,0.00060600,-0.00001978,0.00014420,0 .00019006,0.00006370,0.00000636,-0.00004308,-0.00004955,0.00003341,0.0 0009356,0.00001997,-0.00000848,-0.00002172,-0.00001588,-0.00000211,0.0 0000625,-0.00000542,0.00000002,-0.00000962,0.00000413,-0.00000187,-0.0 0000214,0.00000361,0.00000274,-0.00000239,0.00000575,-0.00000488,0.000 00307,-0.00000100,0.00000295,0.00000083,0.00009042,-0.00003207,-0.0001 1304,-0.00013654,0.00004749,0.00010124,0.00001396,0.00000870,-0.000002 60,0.00000270,-0.00000341,-0.00000615,-0.00001052,-0.00000667,0.000004 15,-0.00000134,-0.00000099,0.00000280,0.00005215,-0.00005651,-0.000032 68,0.00000361,-0.00000233,-0.00000441,0.00000611,-0.00000793,0.0000147 7,-0.00000907,0.00000792,0.00000564,0.00000706,-0.00000268,-0.00000526 ,-0.00000261,0.00001030,-0.00006898,-0.00007701,-0.00021854,-0.0003652 7,0.00046279,-0.00040562,0.00012535,0.00006273,-0.00009864,0.00009363, -0.00007045,0.00002556,-0.00005556,0.00007216,0.00017727,-0.00012502,- 0.00005131,0.00001618,-0.00003377,-0.00009591,0.00022427,-0.00001539,0 .00022854,0.00012015,0.00013961,0.00046673,-0.00029186,-0.00043793,0.0 0043623,0.00026151,-0.00046907,0.30736129,-0.00465901,-0.04910052,-0.0 0148687,-0.00096296,-0.00120301,-0.00055230,0.00043429,-0.00030222,-0. 00077421,-0.00002616,0.00026521,-0.00006660,0.00001844,-0.00001544,0.0 0001221,-0.00001219,0.00001676,-0.00000665,0.00000081,-0.00000497,-0.0 0000248,-0.00000115,0.00000127,-0.00000043,0.00000002,0.,-0.00000046,0 .00000006,-0.00000031,-0.00000022,-0.00000016,-0.00000034,0.00000014,0 .00000060,0.00000023,-0.00000036,-0.00000081,0.00000009,0.00000026,0.0 0000584,-0.00000453,-0.00000036,-0.00001257,0.00002497,0.00000402,0.00 000022,-0.00000180,0.00000228,-0.00000024,0.00000067,-0.00000153,-0.00 000120,0.00000013,-0.00000044,0.00000060,-0.00000048,0.00000044,0.0000 0829,-0.00001767,0.00000345,-0.00000035,-0.00000261,0.00000279,-0.0000 1705,0.00001039,-0.00000795,-0.00000153,0.00000182,0.00000048,-0.00001 915,-0.00001072,0.00001771,0.00000990,-0.00001091,-0.00006078,0.000217 90,0.00056273,0.00066830,-0.00070525,-0.00013239,-0.00001450,0.0000130 5,-0.00005507,0.00013703,-0.00003124,0.00004384,-0.00004802,0.00004851 ,-0.00003892,-0.00010161,0.00001725,0.00001936,-0.00000249,0.00012965, 0.00006826,0.00003763,0.00036643,0.00018921,0.00011229,-0.00039913,0.0 0004085,0.00003938,0.00042344,0.00011588,0.00005982,0.00512304,0.04791 411,-0.08451305,-0.00143447,-0.07799229,-0.03376681,-0.00078376,-0.011 84330,0.00306973,-0.00048888,-0.00716078,-0.00225675,0.00006609,-0.000 13593,0.00040330,-0.00001099,-0.00076298,-0.00036671,0.00007024,0.0001 2187,0.00007809,-0.00002538,-0.00013123,-0.00006447,-0.00000507,0.0000 0646,-0.00000962,-0.00000046,-0.00003068,0.00000693,-0.00000270,-0.000 00187,0.00000640,0.00000461,-0.00000217,0.00000993,-0.00000007,0.00000 505,-0.00000387,-0.00000265,0.00000102,0.00016477,-0.00005094,-0.00018 098,-0.00026087,0.00008850,0.00018703,0.00002733,0.00001122,-0.0000087 0,0.00000444,-0.00000547,-0.00001308,-0.00002259,-0.00000885,0.0000074 1,-0.00000010,-0.00000183,0.00000649,0.00009972,-0.00010378,-0.0000513 5,0.00000675,0.00000126,0.00000277,-0.00000526,0.00003538,0.00001295,- 0.00000470,-0.00003296,0.00002172,0.00001249,-0.00005324,0.00009002,0. 00002681,0.00009384,-0.00002279,-0.00021266,-0.00000088,0.00099746,0.0 0073963,0.00006180,-0.00077264,-0.00008425,0.00006637,-0.00002439,0.00 003833,-0.00001855,0.00006556,-0.00011653,-0.00018622,0.00006357,0.000 08296,0.00000293,0.00004525,-0.00030958,0.00023157,0.00024260,0.000191 79,-0.00013402,0.00015772,0.00020405,-0.00043748,0.00146120,0.00019598 ,0.00051571,0.00132023,0.09322223,0.00187640,0.08628100,-0.10166455,-0 .09334812,0.04299044,-0.00069714,0.00070083,-0.00009761,0.00078790,0.0 0104481,-0.00032876,0.00015612,0.00005263,-0.00010471,-0.00004091,-0.0 0000992,0.00007023,0.00004083,-0.00003445,-0.00003958,-0.00001447,0.00 000382,0.00001878,0.00001128,0.00000028,-0.00000200,0.00000361,-0.0000 0016,0.00000640,-0.00000289,0.00000085,0.00000154,-0.00000142,0.000000 10,0.00000014,-0.00000385,0.00000265,-0.00000126,0.00000218,0.00000011 ,-0.00000119,-0.00004627,0.00003124,0.00005495,0.00006788,-0.00005767, -0.00004446,-0.00000452,-0.00000053,-0.00000224,-0.00000151,0.00000033 ,0.00000215,0.00000349,0.00000522,-0.00000128,0.00000127,0.00000127,-0 .00000130,-0.00002779,0.00005289,0.00000908,-0.00000089,0.00000407,0.0 0000265,-0.00000056,0.00000106,-0.00000506,0.00000162,-0.00000649,-0.0 0000273,-0.00001718,-0.00000084,0.00001618,-0.00008075,-0.00003093,-0. 00005822,-0.00011601,-0.00011507,-0.00006638,-0.00003989,0.00027441,0. 00002857,-0.00021603,0.00004915,0.00004715,0.00000941,-0.00000256,-0.0 0000160,-0.00038802,-0.00000532,-0.00004100,0.00002226,-0.00003159,0.0 0002068,0.00001632,-0.00017124,-0.00005807,0.00038176,-0.00006512,0.00 029276,-0.00016352,-0.00009825,0.00023611,0.00100914,0.00036559,-0.000 07404,-0.01312641,-0.02646822,0.01226408,0.10585482,-0.09377882,-0.221 84054,0.07715757,0.00149636,0.00177547,-0.00050215,-0.00058866,0.00017 879,-0.00016482,0.00033709,0.00021088,-0.00003297,-0.00004841,-0.00003 750,0.00007740,0.00003007,0.00000516,-0.00000331,-0.00001225,-0.000001 51,0.00001792,0.00000901,0.00000018,0.00000147,0.00000274,-0.00000034, 0.00000461,-0.00000174,-0.00000105,-0.00000144,0.00000010,0.00000240,- 0.00000258,-0.00000091,-0.00000320,0.00000101,0.00000218,0.00000616,0. 00000053,0.00002314,0.00000499,-0.00000191,-0.00002232,-0.00001829,0.0 0000474,0.00000340,0.00000058,-0.00000683,0.,-0.00000061,-0.00000192,- 0.00000257,0.00000436,-0.00000023,0.00000155,-0.00000025,0.00000173,0. 00001098,0.00001161,0.00000116,0.00000307,0.00000113,-0.00000887,0.000 00399,-0.00001248,0.00000901,0.00001535,0.00003032,0.00001124,0.000005 93,-0.00003211,-0.00003707,-0.00003774,-0.00001898,-0.00014732,0.00102 668,0.00016335,-0.00011823,-0.00103481,-0.00079816,0.00082592,0.000090 64,-0.00017761,0.00023301,-0.00012579,0.00008156,-0.00015158,0.0002278 5,0.00040092,-0.00024797,-0.00010154,0.00004504,-0.00010423,0.00034693 ,0.00025158,-0.00014964,0.00061547,0.00013181,0.00045605,0.00022084,0. 00080350,0.00053943,-0.00003774,0.00151756,-0.00063070,0.00022438,-0.0 0002457,-0.00089373,0.10470377,0.23785533,0.04280702,0.07678753,-0.084 05428,0.01600484,0.02935007,-0.01348336,0.00193072,0.00111245,0.001629 18,-0.00000473,-0.00021412,-0.00007445,-0.00003796,-0.00010161,0.00006 869,0.00001039,0.00000580,0.00001546,0.00000615,0.00000188,-0.00000734 ,-0.00000393,0.00000127,-0.00000138,-0.00000239,0.00000014,-0.00000217 ,0.00000176,0.00000098,0.00000036,0.00000014,-0.00000258,0.00000180,0. 00000074,0.00000058,-0.00000043,-0.00000258,-0.00000298,-0.00000031,-0 .00001876,-0.00001755,0.00000354,0.00002515,0.00004620,-0.00001242,-0. 00000523,0.00000110,0.00001133,-0.00000069,0.00000009,0.00000124,0.000 00372,-0.00000863,0.00000338,-0.00000303,-0.00000188,-0.00000332,-0.00 000831,-0.00002975,0.00000708,0.00000178,-0.00000335,0.00001011,-0.000 01120,0.00000594,-0.00000878,-0.00007153,-0.00002224,-0.00003577,0.000 03653,0.00003029,-0.00001013,-0.00006477,-0.00018622,0.00028516,-0.000 49155,-0.00018553,0.00028442,0.00023610,0.00022586,-0.00033126,-0.0000 7680,0.00003778,-0.00011496,0.00006127,-0.00004683,0.00007146,-0.00011 728,-0.00000420,0.00024395,0.00000426,0.00000586,0.00000010,-0.0001021 3,-0.00003682,0.00009772,-0.00110476,-0.00061248,-0.00005321,0.0001078 4,-0.00042019,0.00147048,-0.00039812,-0.00077400,-0.00699695,-0.004137 09,-0.01018920,0.00421631,-0.04780376,-0.08599420,0.09265332,-0.109580 98,0.10121327,0.04251790,0.00014842,-0.00086607,0.00045649,-0.00009414 ,-0.00035940,0.00006042,0.00009093,0.00010885,-0.00000639,-0.00006010, 0.00001402,0.00005468,0.00003482,-0.00001248,-0.00004358,-0.00001395,0 .00000446,0.00001874,0.00001208,0.00000235,-0.00000314,0.00000413,0.00 000006,0.00000693,-0.00000276,0.00000033,0.00000069,-0.00000289,-0.000 00174,0.00000176,-0.00000240,0.00000235,-0.00000249,0.00000029,-0.0000 0186,-0.00000032,-0.00004014,0.00001108,0.00006557,0.00006799,-0.00001 363,-0.00005886,-0.00000821,-0.00000717,0.00000319,-0.00000201,0.00000 233,0.00000175,0.00000457,0.00000666,-0.00000350,0.00000218,0.00000069 ,-0.00000048,-0.00002209,0.00002194,0.00002198,-0.00000292,-0.00000033 ,0.00000440,-0.00000127,-0.00000711,-0.00002889,0.00000146,-0.00000673 ,-0.00000268,-0.00000527,-0.00000974,0.00003636,-0.00000433,-0.0000155 7,0.00002044,-0.00026681,-0.00018249,-0.00093141,-0.00084399,0.0002747 0,-0.00030836,-0.00002117,-0.00002046,0.00001242,0.00002801,0.00000062 ,0.00001286,-0.00006650,-0.00016984,0.00004385,0.00005234,0.00000405,0 .00001782,0.00007384,-0.00016079,-0.00005270,0.00007248,0.00004572,0.0 0005819,0.00080901,-0.00026235,-0.00026927,-0.00009728,0.00017335,0.00 026464,-0.01389220,0.02650003,0.01114208,0.00828468,-0.01360821,-0.006 77183,0.11534418,0.10133966,-0.22799360,-0.07314413,-0.00134290,0.0009 3680,-0.00072480,0.00118465,-0.00092531,-0.00051243,-0.00015395,0.0000 2367,-0.00007838,0.00006574,-0.00002722,-0.00002216,-0.00001340,-0.000 01408,-0.00002049,0.00000697,-0.00000431,-0.00001138,-0.00000589,0.000 00008,-0.00000138,-0.00000187,-0.00000031,-0.00000270,0.00000033,0.000 00180,0.00000301,0.00000085,-0.00000105,0.00000098,-0.00000306,0.00000 551,-0.00000141,0.00000033,-0.00000318,-0.00000105,-0.00004437,0.00002 195,0.00002146,0.00004106,-0.00001833,-0.00000993,-0.00000203,0.000003 50,0.00000388,-0.00000038,-0.00000033,0.00000199,0.00000278,-0.0000036 4,0.00000126,-0.00000166,0.00000051,-0.00000295,-0.00002042,0.00002053 ,-0.00000431,-0.00000070,0.00000100,0.00000567,-0.00003210,0.00003556, -0.00001434,-0.00000314,-0.00001436,-0.00000444,-0.00004364,0.00003452 ,0.00005019,-0.00000215,-0.00000821,0.00000811,0.00003187,0.00053515,0 .00144463,-0.00023877,0.00052366,-0.00058295,-0.00005441,0.00010818,0. 00009958,0.00004630,0.00000059,0.00004014,-0.00005716,-0.00041041,0.00 001156,0.00013440,-0.00002535,0.00009524,-0.00013158,-0.00005834,0.000 14603,0.00001920,0.00003460,-0.00001754,0.00006869,0.00150127,0.000530 37,-0.00026352,0.00070198,-0.00042585,-0.00099628,0.00165068,0.0015564 7,0.01315141,-0.02051549,-0.00875948,-0.11268087,0.24388198,0.04205502 ,-0.07188387,-0.07883357,0.01644981,-0.02916899,-0.01215678,0.00191100 ,-0.00182125,0.00070479,0.00000081,0.00001675,-0.00008539,-0.00003321, 0.00009806,0.00007432,0.00001918,-0.00001940,-0.00001439,0.00000488,-0 .00000503,-0.00000971,-0.00000499,-0.00000092,-0.00000203,-0.00000214, -0.00000022,-0.00000187,0.00000069,0.00000301,0.00000361,0.00000154,-0 .00000144,0.00000036,-0.00000512,0.00000499,-0.00000174,0.00000024,-0. 00000185,-0.00000088,-0.00006737,0.00003307,0.00003072,0.00007283,-0.0 0002630,-0.00000902,-0.00000537,0.00000774,0.00000531,-0.00000075,-0.0 0000056,0.00000400,0.00000659,-0.00001228,0.00000486,-0.00000395,-0.00 000080,-0.00000701,-0.00003626,0.00002959,-0.00000823,0.00000106,0.000 00143,0.00000283,-0.00010842,0.00002329,-0.00006964,-0.00001048,-0.000 00912,-0.00000758,-0.00007857,0.00020068,0.00024706,0.00004425,-0.0000 1507,-0.00000136,0.00029325,0.00105951,0.00096331,-0.00194475,0.000338 39,0.00031078,-0.00000060,-0.00001174,-0.00004725,0.00004625,0.0000425 6,-0.00000068,-0.00003032,-0.00005738,0.00006644,0.00005380,0.00002500 ,-0.00000769,0.00021468,-0.00012228,-0.00006170,-0.00017006,0.00009724 ,-0.00010453,-0.00057979,0.00029390,-0.00703125,0.00014084,0.00036000, 0.00143539,-0.00456872,0.01034285,0.00382149,-0.00732664,0.00985889,0. 00411545,-0.04633923,0.08032154,0.08667157\\0.00000704,0.00000368,-0.0 0000101,-0.00000288,0.00000318,-0.00001183,0.00002560,-0.00003452,-0.0 0001141,-0.00000316,-0.00000023,0.00000446,0.00000316,0.00000023,-0.00 000446,-0.00002560,0.00003452,0.00001141,0.00000288,-0.00000318,0.0000 1183,-0.00000704,-0.00000368,0.00000101,-0.00000263,-0.00000120,0.0000 0519,-0.00000868,0.00000094,0.00000158,-0.00000563,-0.00000453,0.00000 305,-0.00000177,-0.00000362,-0.00000129,-0.00000318,0.00000293,0.00000 260,0.00001761,-0.00003127,-0.00001262,-0.00003154,0.00003832,0.000011 44,-0.00001799,-0.00001350,0.00001381,-0.00000484,-0.00000117,-0.00000 470,0.00000088,-0.00000577,-0.00001001,0.00000135,-0.00000817,-0.00000 669,0.00000543,-0.00002203,-0.00000916,-0.00000305,-0.00000822,-0.0000 0153,0.00000071,-0.00000144,0.00000165,0.00000077,0.00000312,0.0000022 9,-0.00000071,0.00000144,-0.00000165,-0.00000077,-0.00000312,-0.000002 29,-0.00001761,0.00003127,0.00001262,0.00003154,-0.00003832,-0.0000114 4,0.00001799,0.00001350,-0.00001381,0.00000484,0.00000117,0.00000470,- 0.00000135,0.00000817,0.00000669,-0.00000088,0.00000577,0.00001001,-0. 00000543,0.00002203,0.00000916,0.00000305,0.00000822,0.00000153,0.0000 0177,0.00000362,0.00000129,0.00000318,-0.00000293,-0.00000260,0.000002 63,0.00000120,-0.00000519,0.00000563,0.00000453,-0.00000305,0.00000868 ,-0.00000094,-0.00000158\\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 31 minutes 11.5 seconds. File lengths (MBytes): RWF= 226 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:07:00 2019.