Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/179484/Gau-30097.inp" -scrdir="/scratch/webmo-13362/179484/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30098. 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 10-Oct-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------------------- C18H21O3N oxycodone ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 N 10 B11 1 A10 2 D9 0 C 12 B12 10 A11 1 D10 0 H 13 B13 12 A12 10 D11 0 H 13 B14 12 A13 10 D12 0 C 8 B15 7 A14 2 D13 0 H 16 B16 8 A15 7 D14 0 H 16 B17 8 A16 7 D15 0 C 12 B18 10 A17 1 D16 0 H 19 B19 12 A18 10 D17 0 H 19 B20 12 A19 10 D18 0 H 19 B21 12 A20 10 D19 0 C 9 B22 10 A21 1 D20 0 C 23 B23 9 A22 10 D21 0 C 24 B24 23 A23 9 D22 0 C 8 B25 7 A24 2 D23 0 H 26 B26 8 A25 7 D24 0 O 26 B27 8 A26 7 D25 0 O 25 B28 26 A27 8 D26 0 H 24 B29 23 A28 9 D27 0 H 24 B30 23 A29 9 D28 0 H 23 B31 9 A30 10 D29 0 H 23 B32 9 A31 10 D30 0 H 9 B33 10 A32 1 D31 0 O 5 B34 6 A33 7 D32 0 C 35 B35 5 A34 6 D33 0 H 36 B36 35 A35 5 D34 0 H 36 B37 35 A36 5 D35 0 H 36 B38 35 A37 5 D36 0 H 4 B39 5 A38 6 D37 0 H 3 B40 4 A39 5 D38 0 H 1 B41 2 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 Variables: B1 1.51177 B2 1.34273 B3 1.34504 B4 1.34974 B5 1.3466 B6 1.33563 B7 1.49469 B8 1.52827 B9 1.55679 B10 1.11786 B11 1.46723 B12 1.45763 B13 1.11507 B14 1.11632 B15 1.53878 B16 1.11634 B17 1.11481 B18 1.45758 B19 1.11463 B20 1.11203 B21 1.11443 B22 1.54291 B23 1.53765 B24 1.98395 B25 1.54347 B26 1.11735 B27 1.43144 B28 1.33367 B29 1.09 B30 1.09 B31 1.11397 B32 1.11662 B33 1.11505 B34 1.37131 B35 1.41546 B36 1.11619 B37 1.11542 B38 1.11503 B39 1.10363 B40 1.10315 B41 1.11542 B42 1.1152 A1 124.00273 A2 120.44268 A3 123.14536 A4 116.20182 A5 115.7653 A6 125.21726 A7 106.6851 A8 114.18885 A9 106.95547 A10 109.36757 A11 111.62901 A12 109.21214 A13 110.19438 A14 111.14412 A15 110.26452 A16 109.01448 A17 113.12585 A18 110.00103 A19 113.2565 A20 110.6979 A21 113.19874 A22 114.88659 A23 92.20415 A24 98.69863 A25 112.25622 A26 105.94431 A27 130.59997 A28 109.47122 A29 109.47122 A30 111.19601 A31 108.16893 A32 111.18578 A33 122.48004 A34 114.78463 A35 109.80874 A36 108.05062 A37 110.70812 A38 118.51253 A39 119.9694 A40 106.58263 A41 109.9843 D1 174.64518 D2 -0.07681 D3 -0.31475 D4 -1.06343 D5 179.86685 D6 -37.61741 D7 -174.6481 D8 147.4653 D9 -96.70918 D10 65.76517 D11 -70.38419 D12 175.48174 D13 83.36748 D14 56.92783 D15 173.27671 D16 -167.32327 D17 171.13334 D18 -68.48104 D19 53.72976 D20 63.57961 D21 159.13372 D22 57.91361 D23 -160.23807 D24 -142.1677 D25 -23.9473 D26 -158.10028 D27 177.91361 D28 -62.08639 D29 -58.06601 D30 56.35327 D31 -177.20624 D32 177.58276 D33 68.45886 D34 56.23106 D35 175.19637 D36 -65.96657 D37 177.62272 D38 177.53688 D39 -54.24462 D40 59.50282 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 estimate D2E/DX2 ! ! R2 R(1,10) 1.5568 estimate D2E/DX2 ! ! R3 R(1,42) 1.1154 estimate D2E/DX2 ! ! R4 R(1,43) 1.1152 estimate D2E/DX2 ! ! R5 R(2,3) 1.3427 estimate D2E/DX2 ! ! R6 R(2,7) 1.3356 estimate D2E/DX2 ! ! R7 R(3,4) 1.345 estimate D2E/DX2 ! ! R8 R(3,41) 1.1032 estimate D2E/DX2 ! ! R9 R(4,5) 1.3497 estimate D2E/DX2 ! ! R10 R(4,40) 1.1036 estimate D2E/DX2 ! ! R11 R(5,6) 1.3466 estimate D2E/DX2 ! ! R12 R(5,35) 1.3713 estimate D2E/DX2 ! ! R13 R(6,7) 1.3347 estimate D2E/DX2 ! ! R14 R(6,28) 1.365 estimate D2E/DX2 ! ! R15 R(7,8) 1.4947 estimate D2E/DX2 ! ! R16 R(8,9) 1.5283 estimate D2E/DX2 ! ! R17 R(8,16) 1.5388 estimate D2E/DX2 ! ! R18 R(8,26) 1.5435 estimate D2E/DX2 ! ! R19 R(9,10) 1.5524 estimate D2E/DX2 ! ! R20 R(9,23) 1.5429 estimate D2E/DX2 ! ! R21 R(9,34) 1.1151 estimate D2E/DX2 ! ! R22 R(10,11) 1.1179 estimate D2E/DX2 ! ! R23 R(10,12) 1.4672 estimate D2E/DX2 ! ! R24 R(12,13) 1.4576 estimate D2E/DX2 ! ! R25 R(12,19) 1.4576 estimate D2E/DX2 ! ! R26 R(13,14) 1.1151 estimate D2E/DX2 ! ! R27 R(13,15) 1.1163 estimate D2E/DX2 ! ! R28 R(13,16) 1.5345 estimate D2E/DX2 ! ! R29 R(16,17) 1.1163 estimate D2E/DX2 ! ! R30 R(16,18) 1.1148 estimate D2E/DX2 ! ! R31 R(19,20) 1.1146 estimate D2E/DX2 ! ! R32 R(19,21) 1.112 estimate D2E/DX2 ! ! R33 R(19,22) 1.1144 estimate D2E/DX2 ! ! R34 R(23,24) 1.5377 estimate D2E/DX2 ! ! R35 R(23,32) 1.114 estimate D2E/DX2 ! ! R36 R(23,33) 1.1166 estimate D2E/DX2 ! ! R37 R(24,25) 1.9839 estimate D2E/DX2 ! ! R38 R(24,30) 1.09 estimate D2E/DX2 ! ! R39 R(24,31) 1.09 estimate D2E/DX2 ! ! R40 R(25,26) 1.5255 estimate D2E/DX2 ! ! R41 R(25,29) 1.3337 estimate D2E/DX2 ! ! R42 R(26,27) 1.1173 estimate D2E/DX2 ! ! R43 R(26,28) 1.4314 estimate D2E/DX2 ! ! R44 R(35,36) 1.4155 estimate D2E/DX2 ! ! R45 R(36,37) 1.1162 estimate D2E/DX2 ! ! R46 R(36,38) 1.1154 estimate D2E/DX2 ! ! R47 R(36,39) 1.115 estimate D2E/DX2 ! ! A1 A(2,1,10) 114.1889 estimate D2E/DX2 ! ! A2 A(2,1,42) 106.5826 estimate D2E/DX2 ! ! A3 A(2,1,43) 109.9843 estimate D2E/DX2 ! ! A4 A(10,1,42) 108.9965 estimate D2E/DX2 ! ! A5 A(10,1,43) 111.2248 estimate D2E/DX2 ! ! A6 A(42,1,43) 105.3776 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.0027 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0933 estimate D2E/DX2 ! ! A9 A(3,2,7) 115.7653 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4427 estimate D2E/DX2 ! ! A11 A(2,3,41) 119.5453 estimate D2E/DX2 ! ! A12 A(4,3,41) 119.9694 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.1454 estimate D2E/DX2 ! ! A14 A(3,4,40) 118.3111 estimate D2E/DX2 ! ! A15 A(5,4,40) 118.5125 estimate D2E/DX2 ! ! A16 A(4,5,6) 116.2018 estimate D2E/DX2 ! ! A17 A(4,5,35) 121.1754 estimate D2E/DX2 ! ! A18 A(6,5,35) 122.48 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.7297 estimate D2E/DX2 ! ! A20 A(5,6,28) 127.6974 estimate D2E/DX2 ! ! A21 A(7,6,28) 112.4781 estimate D2E/DX2 ! ! A22 A(2,7,6) 124.6466 estimate D2E/DX2 ! ! A23 A(2,7,8) 125.2173 estimate D2E/DX2 ! ! A24 A(6,7,8) 110.0826 estimate D2E/DX2 ! ! A25 A(7,8,9) 106.6851 estimate D2E/DX2 ! ! A26 A(7,8,16) 111.1441 estimate D2E/DX2 ! ! A27 A(7,8,26) 98.6986 estimate D2E/DX2 ! ! A28 A(9,8,16) 110.8775 estimate D2E/DX2 ! ! A29 A(9,8,26) 117.8408 estimate D2E/DX2 ! ! A30 A(16,8,26) 110.8116 estimate D2E/DX2 ! ! A31 A(8,9,10) 105.7529 estimate D2E/DX2 ! ! A32 A(8,9,23) 113.9038 estimate D2E/DX2 ! ! A33 A(8,9,34) 106.675 estimate D2E/DX2 ! ! A34 A(10,9,23) 113.1987 estimate D2E/DX2 ! ! A35 A(10,9,34) 111.1858 estimate D2E/DX2 ! ! A36 A(23,9,34) 106.0175 estimate D2E/DX2 ! ! A37 A(1,10,9) 112.0507 estimate D2E/DX2 ! ! A38 A(1,10,11) 106.9555 estimate D2E/DX2 ! ! A39 A(1,10,12) 109.3676 estimate D2E/DX2 ! ! A40 A(9,10,11) 108.2502 estimate D2E/DX2 ! ! A41 A(9,10,12) 112.6919 estimate D2E/DX2 ! ! A42 A(11,10,12) 107.2417 estimate D2E/DX2 ! ! A43 A(10,12,13) 111.629 estimate D2E/DX2 ! ! A44 A(10,12,19) 113.1259 estimate D2E/DX2 ! ! A45 A(13,12,19) 111.6334 estimate D2E/DX2 ! ! A46 A(12,13,14) 109.2121 estimate D2E/DX2 ! ! A47 A(12,13,15) 110.1944 estimate D2E/DX2 ! ! A48 A(12,13,16) 113.4398 estimate D2E/DX2 ! ! A49 A(14,13,15) 104.4048 estimate D2E/DX2 ! ! A50 A(14,13,16) 109.0139 estimate D2E/DX2 ! ! A51 A(15,13,16) 110.1736 estimate D2E/DX2 ! ! A52 A(8,16,13) 111.9671 estimate D2E/DX2 ! ! A53 A(8,16,17) 110.2645 estimate D2E/DX2 ! ! A54 A(8,16,18) 109.0145 estimate D2E/DX2 ! ! A55 A(13,16,17) 109.4257 estimate D2E/DX2 ! ! A56 A(13,16,18) 109.6994 estimate D2E/DX2 ! ! A57 A(17,16,18) 106.308 estimate D2E/DX2 ! ! A58 A(12,19,20) 110.001 estimate D2E/DX2 ! ! A59 A(12,19,21) 113.2565 estimate D2E/DX2 ! ! A60 A(12,19,22) 110.6979 estimate D2E/DX2 ! ! A61 A(20,19,21) 107.5559 estimate D2E/DX2 ! ! A62 A(20,19,22) 106.4806 estimate D2E/DX2 ! ! A63 A(21,19,22) 108.5759 estimate D2E/DX2 ! ! A64 A(9,23,24) 114.8866 estimate D2E/DX2 ! ! A65 A(9,23,32) 111.196 estimate D2E/DX2 ! ! A66 A(9,23,33) 108.1689 estimate D2E/DX2 ! ! A67 A(24,23,32) 121.4352 estimate D2E/DX2 ! ! A68 A(24,23,33) 93.4081 estimate D2E/DX2 ! ! A69 A(32,23,33) 104.6838 estimate D2E/DX2 ! ! A70 A(23,24,25) 92.2041 estimate D2E/DX2 ! ! A71 A(23,24,30) 109.4712 estimate D2E/DX2 ! ! A72 A(23,24,31) 109.4712 estimate D2E/DX2 ! ! A73 A(25,24,30) 117.2733 estimate D2E/DX2 ! ! A74 A(25,24,31) 117.2733 estimate D2E/DX2 ! ! A75 A(30,24,31) 109.4712 estimate D2E/DX2 ! ! A76 A(24,25,26) 128.5715 estimate D2E/DX2 ! ! A77 A(24,25,29) 99.9667 estimate D2E/DX2 ! ! A78 A(26,25,29) 130.6 estimate D2E/DX2 ! ! A79 A(8,26,25) 111.3047 estimate D2E/DX2 ! ! A80 A(8,26,27) 112.2562 estimate D2E/DX2 ! ! A81 A(8,26,28) 105.9443 estimate D2E/DX2 ! ! A82 A(25,26,27) 107.0493 estimate D2E/DX2 ! ! A83 A(25,26,28) 111.8579 estimate D2E/DX2 ! ! A84 A(27,26,28) 108.4669 estimate D2E/DX2 ! ! A85 A(6,28,26) 106.5526 estimate D2E/DX2 ! ! A86 A(5,35,36) 114.7846 estimate D2E/DX2 ! ! A87 A(35,36,37) 109.8087 estimate D2E/DX2 ! ! A88 A(35,36,38) 108.0506 estimate D2E/DX2 ! ! A89 A(35,36,39) 110.7081 estimate D2E/DX2 ! ! A90 A(37,36,38) 109.1593 estimate D2E/DX2 ! ! A91 A(37,36,39) 110.4319 estimate D2E/DX2 ! ! A92 A(38,36,39) 108.6259 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -174.6481 estimate D2E/DX2 ! ! D2 D(10,1,2,7) 0.8847 estimate D2E/DX2 ! ! D3 D(42,1,2,3) -54.2446 estimate D2E/DX2 ! ! D4 D(42,1,2,7) 121.2882 estimate D2E/DX2 ! ! D5 D(43,1,2,3) 59.5028 estimate D2E/DX2 ! ! D6 D(43,1,2,7) -124.9644 estimate D2E/DX2 ! ! D7 D(2,1,10,9) 28.9931 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 147.4653 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -96.7092 estimate D2E/DX2 ! ! D10 D(42,1,10,9) -90.0537 estimate D2E/DX2 ! ! D11 D(42,1,10,11) 28.4185 estimate D2E/DX2 ! ! D12 D(42,1,10,12) 144.244 estimate D2E/DX2 ! ! D13 D(43,1,10,9) 154.1889 estimate D2E/DX2 ! ! D14 D(43,1,10,11) -87.3389 estimate D2E/DX2 ! ! D15 D(43,1,10,12) 28.4866 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 174.6452 estimate D2E/DX2 ! ! D17 D(1,2,3,41) -2.9786 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -1.0634 estimate D2E/DX2 ! ! D19 D(7,2,3,41) -178.6872 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -173.0921 estimate D2E/DX2 ! ! D21 D(1,2,7,8) 3.9784 estimate D2E/DX2 ! ! D22 D(3,2,7,6) 2.7963 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.8669 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.0768 estimate D2E/DX2 ! ! D25 D(2,3,4,40) -178.0182 estimate D2E/DX2 ! ! D26 D(41,3,4,5) 177.5369 estimate D2E/DX2 ! ! D27 D(41,3,4,40) -0.4045 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.3148 estimate D2E/DX2 ! ! D29 D(3,4,5,35) -176.0755 estimate D2E/DX2 ! ! D30 D(40,4,5,6) 177.6227 estimate D2E/DX2 ! ! D31 D(40,4,5,35) 1.862 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 1.8825 estimate D2E/DX2 ! ! D33 D(4,5,6,28) -174.2968 estimate D2E/DX2 ! ! D34 D(35,5,6,7) 177.5828 estimate D2E/DX2 ! ! D35 D(35,5,6,28) 1.4034 estimate D2E/DX2 ! ! D36 D(4,5,35,36) -116.0506 estimate D2E/DX2 ! ! D37 D(6,5,35,36) 68.4589 estimate D2E/DX2 ! ! D38 D(5,6,7,2) -3.3022 estimate D2E/DX2 ! ! D39 D(5,6,7,8) 179.2458 estimate D2E/DX2 ! ! D40 D(28,6,7,2) 173.4267 estimate D2E/DX2 ! ! D41 D(28,6,7,8) -4.0253 estimate D2E/DX2 ! ! D42 D(5,6,28,26) 163.7424 estimate D2E/DX2 ! ! D43 D(7,6,28,26) -12.6673 estimate D2E/DX2 ! ! D44 D(2,7,8,9) -37.6174 estimate D2E/DX2 ! ! D45 D(2,7,8,16) 83.3675 estimate D2E/DX2 ! ! D46 D(2,7,8,26) -160.2381 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 139.8168 estimate D2E/DX2 ! ! D48 D(6,7,8,16) -99.1983 estimate D2E/DX2 ! ! D49 D(6,7,8,26) 17.1961 estimate D2E/DX2 ! ! D50 D(7,8,9,10) 63.3033 estimate D2E/DX2 ! ! D51 D(7,8,9,23) -61.6368 estimate D2E/DX2 ! ! D52 D(7,8,9,34) -178.2413 estimate D2E/DX2 ! ! D53 D(16,8,9,10) -57.8515 estimate D2E/DX2 ! ! D54 D(16,8,9,23) 177.2084 estimate D2E/DX2 ! ! D55 D(16,8,9,34) 60.6039 estimate D2E/DX2 ! ! D56 D(26,8,9,10) 172.9887 estimate D2E/DX2 ! ! D57 D(26,8,9,23) 48.0486 estimate D2E/DX2 ! ! D58 D(26,8,9,34) -68.5559 estimate D2E/DX2 ! ! D59 D(7,8,16,13) -65.1591 estimate D2E/DX2 ! ! D60 D(7,8,16,17) 56.9278 estimate D2E/DX2 ! ! D61 D(7,8,16,18) 173.2767 estimate D2E/DX2 ! ! D62 D(9,8,16,13) 53.3292 estimate D2E/DX2 ! ! D63 D(9,8,16,17) 175.4162 estimate D2E/DX2 ! ! D64 D(9,8,16,18) -68.2349 estimate D2E/DX2 ! ! D65 D(26,8,16,13) -173.8508 estimate D2E/DX2 ! ! D66 D(26,8,16,17) -51.7639 estimate D2E/DX2 ! ! D67 D(26,8,16,18) 64.585 estimate D2E/DX2 ! ! D68 D(7,8,26,25) 97.857 estimate D2E/DX2 ! ! D69 D(7,8,26,27) -142.1677 estimate D2E/DX2 ! ! D70 D(7,8,26,28) -23.9473 estimate D2E/DX2 ! ! D71 D(9,8,26,25) -16.3026 estimate D2E/DX2 ! ! D72 D(9,8,26,27) 103.6727 estimate D2E/DX2 ! ! D73 D(9,8,26,28) -138.1069 estimate D2E/DX2 ! ! D74 D(16,8,26,25) -145.4932 estimate D2E/DX2 ! ! D75 D(16,8,26,27) -25.5178 estimate D2E/DX2 ! ! D76 D(16,8,26,28) 92.7026 estimate D2E/DX2 ! ! D77 D(8,9,10,1) -61.7968 estimate D2E/DX2 ! ! D78 D(8,9,10,11) -179.4992 estimate D2E/DX2 ! ! D79 D(8,9,10,12) 62.065 estimate D2E/DX2 ! ! D80 D(23,9,10,1) 63.5796 estimate D2E/DX2 ! ! D81 D(23,9,10,11) -54.1228 estimate D2E/DX2 ! ! D82 D(23,9,10,12) -172.5586 estimate D2E/DX2 ! ! D83 D(34,9,10,1) -177.2062 estimate D2E/DX2 ! ! D84 D(34,9,10,11) 65.0914 estimate D2E/DX2 ! ! D85 D(34,9,10,12) -53.3445 estimate D2E/DX2 ! ! D86 D(8,9,23,24) -80.0 estimate D2E/DX2 ! ! D87 D(8,9,23,32) 62.8003 estimate D2E/DX2 ! ! D88 D(8,9,23,33) 177.2196 estimate D2E/DX2 ! ! D89 D(10,9,23,24) 159.1337 estimate D2E/DX2 ! ! D90 D(10,9,23,32) -58.066 estimate D2E/DX2 ! ! D91 D(10,9,23,33) 56.3533 estimate D2E/DX2 ! ! D92 D(34,9,23,24) 36.9864 estimate D2E/DX2 ! ! D93 D(34,9,23,32) 179.7866 estimate D2E/DX2 ! ! D94 D(34,9,23,33) -65.7941 estimate D2E/DX2 ! ! D95 D(1,10,12,13) 65.7652 estimate D2E/DX2 ! ! D96 D(1,10,12,19) -167.3233 estimate D2E/DX2 ! ! D97 D(9,10,12,13) -59.5674 estimate D2E/DX2 ! ! D98 D(9,10,12,19) 67.3442 estimate D2E/DX2 ! ! D99 D(11,10,12,13) -178.592 estimate D2E/DX2 ! ! D100 D(11,10,12,19) -51.6804 estimate D2E/DX2 ! ! D101 D(10,12,13,14) -70.3842 estimate D2E/DX2 ! ! D102 D(10,12,13,15) 175.4817 estimate D2E/DX2 ! ! D103 D(10,12,13,16) 51.4275 estimate D2E/DX2 ! ! D104 D(19,12,13,14) 161.8979 estimate D2E/DX2 ! ! D105 D(19,12,13,15) 47.7639 estimate D2E/DX2 ! ! D106 D(19,12,13,16) -76.2903 estimate D2E/DX2 ! ! D107 D(10,12,19,20) 171.1333 estimate D2E/DX2 ! ! D108 D(10,12,19,21) -68.481 estimate D2E/DX2 ! ! D109 D(10,12,19,22) 53.7298 estimate D2E/DX2 ! ! D110 D(13,12,19,20) -61.9574 estimate D2E/DX2 ! ! D111 D(13,12,19,21) 58.4282 estimate D2E/DX2 ! ! D112 D(13,12,19,22) -179.361 estimate D2E/DX2 ! ! D113 D(12,13,16,8) -48.8315 estimate D2E/DX2 ! ! D114 D(12,13,16,17) -171.3968 estimate D2E/DX2 ! ! D115 D(12,13,16,18) 72.338 estimate D2E/DX2 ! ! D116 D(14,13,16,8) 73.0908 estimate D2E/DX2 ! ! D117 D(14,13,16,17) -49.4746 estimate D2E/DX2 ! ! D118 D(14,13,16,18) -165.7398 estimate D2E/DX2 ! ! D119 D(15,13,16,8) -172.8969 estimate D2E/DX2 ! ! D120 D(15,13,16,17) 64.5377 estimate D2E/DX2 ! ! D121 D(15,13,16,18) -51.7275 estimate D2E/DX2 ! ! D122 D(9,23,24,25) 57.9136 estimate D2E/DX2 ! ! D123 D(9,23,24,30) 177.9136 estimate D2E/DX2 ! ! D124 D(9,23,24,31) -62.0864 estimate D2E/DX2 ! ! D125 D(32,23,24,25) -80.7363 estimate D2E/DX2 ! ! D126 D(32,23,24,30) 39.2637 estimate D2E/DX2 ! ! D127 D(32,23,24,31) 159.2637 estimate D2E/DX2 ! ! D128 D(33,23,24,25) 169.751 estimate D2E/DX2 ! ! D129 D(33,23,24,30) -70.249 estimate D2E/DX2 ! ! D130 D(33,23,24,31) 49.751 estimate D2E/DX2 ! ! D131 D(23,24,25,26) -28.8979 estimate D2E/DX2 ! ! D132 D(23,24,25,29) 141.2539 estimate D2E/DX2 ! ! D133 D(30,24,25,26) -142.1729 estimate D2E/DX2 ! ! D134 D(30,24,25,29) 27.9789 estimate D2E/DX2 ! ! D135 D(31,24,25,26) 84.3772 estimate D2E/DX2 ! ! D136 D(31,24,25,29) -105.4711 estimate D2E/DX2 ! ! D137 D(24,25,26,8) 9.081 estimate D2E/DX2 ! ! D138 D(24,25,26,27) -113.9309 estimate D2E/DX2 ! ! D139 D(24,25,26,28) 127.3837 estimate D2E/DX2 ! ! D140 D(29,25,26,8) -158.1003 estimate D2E/DX2 ! ! D141 D(29,25,26,27) 78.8878 estimate D2E/DX2 ! ! D142 D(29,25,26,28) -39.7976 estimate D2E/DX2 ! ! D143 D(8,26,28,6) 23.3411 estimate D2E/DX2 ! ! D144 D(25,26,28,6) -98.1079 estimate D2E/DX2 ! ! D145 D(27,26,28,6) 144.0512 estimate D2E/DX2 ! ! D146 D(5,35,36,37) 56.2311 estimate D2E/DX2 ! ! D147 D(5,35,36,38) 175.1964 estimate D2E/DX2 ! ! D148 D(5,35,36,39) -65.9666 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 258 maximum allowed number of steps= 258. 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 1.511768 3 6 0 1.113141 0.000000 2.262668 4 6 0 1.032451 0.108219 3.600921 5 6 0 -0.138286 0.222542 4.262825 6 6 0 -1.251430 0.230236 3.505073 7 6 0 -1.152095 0.090008 2.181467 8 6 0 -2.511149 0.111205 1.559681 9 6 0 -2.391598 0.924506 0.271324 10 6 0 -1.413909 0.132456 -0.637886 11 1 0 -1.288592 0.698297 -1.593776 12 7 0 -1.918076 -1.201053 -0.984775 13 6 0 -2.148505 -2.014043 0.202923 14 1 0 -1.167138 -2.289885 0.654831 15 1 0 -2.607485 -2.990965 -0.081897 16 6 0 -3.008539 -1.314620 1.263940 17 1 0 -3.013087 -1.924278 2.199090 18 1 0 -4.066898 -1.265474 0.917139 19 6 0 -3.093436 -1.162538 -1.845932 20 1 0 -3.335786 -2.189061 -2.206356 21 1 0 -3.997947 -0.763561 -1.336739 22 1 0 -2.896541 -0.546967 -2.753816 23 6 0 -1.962276 2.389590 0.494414 24 6 0 -3.091485 3.334435 0.937735 25 6 0 -3.486905 2.234027 2.540481 26 6 0 -3.295664 0.733037 2.734481 27 1 0 -4.312990 0.285164 2.848188 28 8 0 -2.537120 0.440311 3.912585 29 8 0 -3.737986 3.198659 3.426558 30 1 0 -2.685798 4.332265 1.104636 31 1 0 -3.854886 3.377848 0.160925 32 1 0 -0.945685 2.447049 0.946270 33 1 0 -1.856014 2.877230 -0.504464 34 1 0 -3.412211 0.967630 -0.175696 35 8 0 -0.170578 0.410350 5.620829 36 6 0 -0.771207 -0.642775 6.351378 37 1 0 -0.254521 -1.605153 6.121739 38 1 0 -0.659230 -0.417368 7.438028 39 1 0 -1.857948 -0.717988 6.113413 40 1 0 1.970769 0.137869 4.181161 41 1 0 2.100077 -0.049869 1.772346 42 1 0 0.624664 0.867541 -0.318340 43 1 0 0.531879 -0.903054 -0.381133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511768 0.000000 3 C 2.521656 1.342734 0.000000 4 C 3.747573 2.332858 1.345044 0.000000 5 C 4.270869 2.763506 2.369857 1.349745 0.000000 6 C 3.728890 2.364815 2.681002 2.289145 1.346602 7 C 2.468648 1.335635 2.268477 2.605268 2.318927 8 C 2.958182 2.514067 3.693513 4.089471 3.598592 9 C 2.578385 2.848360 4.135621 4.845272 4.637052 10 C 1.556786 2.576373 3.849252 4.894155 5.064810 11 H 2.165227 3.434020 4.596531 5.720167 5.987431 12 N 2.468062 3.369610 4.601814 5.607888 5.721152 13 C 2.951884 3.222657 4.351695 5.115551 5.052336 14 H 2.652280 2.709267 3.609486 4.389595 4.515357 15 H 3.968823 4.276051 5.318450 6.034668 5.941395 16 C 3.518107 3.292560 4.440037 4.880118 4.426571 17 H 4.197325 3.640598 4.553312 4.739468 4.139121 18 H 4.356860 4.300543 5.499516 5.923942 5.370457 19 C 3.785275 4.711156 5.993945 6.950250 6.925913 20 H 4.559327 5.453797 6.675112 7.621250 7.608557 21 H 4.284095 4.967957 6.297775 7.102492 6.872008 22 H 4.033935 5.185010 6.445296 7.499929 7.578481 23 C 3.131311 3.255100 4.277272 4.880925 4.714230 24 C 4.642745 4.583149 5.527457 5.874341 5.427844 25 C 4.858336 4.267040 5.121375 5.105700 4.269168 26 C 4.344667 3.590790 4.494164 4.457992 3.544782 27 H 5.176425 4.524292 5.465075 5.401079 4.408319 28 O 4.683927 3.520621 4.029951 3.598507 2.434029 29 O 5.995436 5.279240 5.926170 5.686676 4.744940 30 H 5.215578 5.113491 5.877201 6.156247 5.775275 31 H 5.127953 5.300451 6.364626 6.812497 6.371394 32 H 2.788870 2.683684 3.458283 4.053434 4.074293 33 H 3.460885 3.973466 4.975073 5.732787 5.720578 34 H 3.551107 3.927726 5.230749 5.895460 5.565448 35 O 5.638369 4.133022 3.618503 2.370357 1.371310 36 C 6.430235 4.942646 4.547689 3.373750 2.347641 37 H 6.333797 4.888060 4.397663 3.308543 2.609509 38 H 7.478839 5.977402 5.486332 4.226276 3.280667 39 H 6.429720 5.014241 4.916413 3.917862 2.695647 40 H 4.624397 3.320933 2.105979 1.103629 2.112333 41 H 2.748458 2.116769 1.103153 2.123324 3.359607 42 H 1.115425 2.119464 2.766377 4.012913 4.688836 43 H 1.115197 2.163672 2.853604 4.138840 4.825187 6 7 8 9 10 6 C 0.000000 7 C 1.334715 0.000000 8 C 2.320692 1.494690 0.000000 9 C 3.498447 2.425161 1.528272 0.000000 10 C 4.147297 2.831802 2.456357 1.552379 0.000000 11 H 5.120422 3.826370 3.432727 2.178621 1.117858 12 N 4.759384 3.504091 2.923698 2.513962 1.467230 13 C 4.092154 3.055242 2.547348 2.949380 2.419514 14 H 3.805522 2.827497 2.896611 3.461025 2.756765 15 H 5.008130 4.090644 3.511056 3.937293 3.389617 16 C 3.239859 2.502243 1.538778 2.525785 2.872946 17 H 3.074241 2.742435 2.191798 3.495440 3.851748 18 H 4.106265 3.454264 2.174503 2.831911 3.377968 19 C 5.828041 4.643019 3.682347 3.054685 2.440737 20 H 6.543543 5.405151 4.489352 4.089583 3.397522 21 H 5.654567 4.604913 3.371206 2.831217 2.822852 22 H 6.517985 5.273126 4.380408 3.401716 2.671512 23 C 3.772557 2.964898 2.574314 1.542906 2.584078 24 C 4.428666 3.979248 3.333589 2.596480 3.943287 25 C 3.153247 3.190148 2.533859 2.839651 4.337733 26 C 2.241766 2.305255 1.543468 2.630806 3.908268 27 H 3.131719 3.236334 2.221968 3.277306 4.536596 28 O 1.364990 2.244499 2.375951 3.676195 4.697145 29 O 3.873069 4.230933 3.810870 4.115827 5.596663 30 H 4.964489 4.637732 4.249107 3.520481 4.721491 31 H 5.279089 4.711429 3.799092 2.858721 4.138724 32 H 3.399296 2.669075 2.878040 2.205528 2.843611 33 H 4.842364 3.934252 3.512946 2.168370 2.783351 34 H 4.331373 3.381503 2.134692 1.115050 2.214576 35 O 2.382668 3.590989 4.696881 5.815023 6.387066 36 C 3.015661 4.250906 5.153276 6.484528 7.061435 37 H 3.348047 4.382345 5.371278 6.722621 7.075026 38 H 4.029668 5.303940 6.185787 7.494223 8.129713 39 H 2.840850 4.075694 4.674475 6.092009 6.819125 40 H 3.293659 3.708550 5.192346 5.910657 5.888912 41 H 3.783305 3.280787 4.618937 4.835041 4.265039 42 H 4.306317 3.163931 3.732603 3.073887 2.190488 43 H 4.423475 3.223175 3.749067 3.508902 2.219075 11 12 13 14 15 11 H 0.000000 12 N 2.091570 0.000000 13 C 3.365169 1.457626 0.000000 14 H 3.741686 2.106602 1.115074 0.000000 15 H 4.199513 2.119966 1.116316 1.763202 0.000000 16 C 3.895715 2.501744 1.534473 2.170925 2.186836 17 H 4.923171 3.443704 2.177210 2.434324 2.550536 18 H 4.228484 2.870342 2.179609 3.086557 2.470886 19 C 2.604564 1.457582 2.411589 3.351918 2.586719 20 H 3.592088 2.116204 2.691634 3.591600 2.384701 21 H 3.089288 2.154330 2.711955 3.782789 2.910213 22 H 2.341341 2.124789 3.384402 4.200890 3.632607 23 C 2.770354 3.883641 4.417197 4.749260 5.449660 24 C 4.075316 5.063950 5.480454 5.951145 6.425309 25 C 4.927792 5.166084 5.030069 5.422433 5.911919 26 C 4.771096 4.412631 3.907839 4.241890 4.719508 27 H 5.389685 4.757736 4.119317 4.619315 4.714569 28 O 5.652026 5.202060 4.465028 4.465847 5.266355 29 O 6.120057 6.490716 6.331708 6.664522 7.204077 30 H 4.737018 5.964280 6.432526 6.808930 7.419143 31 H 4.104246 5.101979 5.655616 6.292149 6.494363 32 H 3.102829 4.240652 4.679816 4.751055 5.778468 33 H 2.501264 4.106939 4.950808 5.340187 5.931187 34 H 2.567733 2.755038 3.260473 4.042467 4.040650 35 O 7.306394 7.020283 6.256483 5.739821 7.073086 36 C 8.074134 7.446215 6.448320 5.943096 7.090341 37 H 8.118150 7.309805 6.227901 5.584694 6.778054 38 H 9.122186 8.552336 7.557384 7.055215 8.183420 39 H 7.856895 7.114860 6.057894 5.722255 6.641543 40 H 6.654878 6.603236 6.117640 5.308056 6.994546 41 H 4.834625 5.007244 4.936751 4.115969 5.852298 42 H 2.305629 3.344958 4.033076 3.758584 5.038924 43 H 2.710893 2.540762 2.959709 2.425527 3.782132 16 17 18 19 20 16 C 0.000000 17 H 1.116337 0.000000 18 H 1.114815 1.785480 0.000000 19 C 3.114746 4.116905 2.931345 0.000000 20 H 3.593702 4.425177 3.338226 1.114625 0.000000 21 H 2.836569 3.849584 2.310116 1.112025 1.796313 22 H 4.091968 5.142164 3.919426 1.114428 1.785812 23 C 3.925304 4.756005 4.238824 4.401630 5.490422 24 C 4.661224 5.408441 4.702236 5.288816 6.360346 25 C 3.801485 4.199113 3.901043 5.561663 6.489916 26 C 2.537288 2.725402 2.809196 4.961278 5.740395 27 H 2.602065 2.644372 2.488772 5.061414 5.711841 28 O 3.212062 2.958698 3.771290 6.003260 6.707675 29 O 5.057538 5.317578 5.131652 6.872745 7.805063 30 H 5.658343 6.359974 5.768646 6.250190 7.342536 31 H 4.894099 5.742411 4.709273 5.022189 6.071570 32 H 4.301910 4.995219 4.850325 5.043643 6.094682 33 H 4.693312 5.630498 4.906217 4.432886 5.545582 34 H 2.728401 3.763249 2.570926 2.725605 3.754214 35 O 5.478323 5.023808 6.333593 8.171267 8.834042 36 C 5.598129 4.889762 6.385945 8.535736 9.066580 37 H 5.591711 4.806111 6.460454 8.469895 8.899006 38 H 6.666609 5.937836 7.406314 9.626658 10.164496 39 H 5.019683 4.255750 5.672783 8.066922 8.577098 40 H 5.950916 5.746293 7.005472 7.978915 8.624065 41 H 5.287346 5.462597 6.343552 6.426705 7.067872 42 H 4.523892 5.231151 5.299709 4.503224 5.347204 43 H 3.925584 4.501915 4.792245 3.918658 4.465881 21 22 23 24 25 21 H 0.000000 22 H 1.807793 0.000000 23 C 4.176055 4.477412 0.000000 24 C 4.773728 5.360116 1.537654 0.000000 25 C 4.927426 6.009330 2.556382 1.983949 0.000000 26 C 4.394068 5.649701 3.088688 3.168164 1.525510 27 H 4.325816 5.837912 3.936333 3.799995 2.138964 28 O 5.580209 6.748690 3.976686 4.187244 2.449934 29 O 6.201271 7.275628 3.522103 2.575003 1.333675 30 H 5.800817 6.224063 2.160981 1.090000 2.665713 31 H 4.406215 4.981798 2.160981 1.090000 2.665713 32 H 4.983617 5.143987 1.113971 2.322064 3.007439 33 H 4.305336 4.226986 1.116620 1.953295 3.513575 34 H 2.165209 3.034242 2.138534 2.635215 2.997826 35 O 8.027115 8.859008 5.779940 6.246066 4.879791 36 C 8.338680 9.350443 6.702083 7.106998 5.493081 37 H 8.387515 9.320703 7.109232 7.702064 6.165469 38 H 9.394861 10.435327 7.602021 7.889594 6.245927 39 H 7.751544 8.929484 6.421922 6.688153 4.912610 40 H 8.178347 8.500213 5.842191 6.809130 6.072224 41 H 6.881980 6.760136 4.907828 6.253191 6.084454 42 H 5.006611 4.509020 3.109575 4.633902 5.190871 43 H 4.631627 4.184554 4.222427 5.729266 5.876030 26 27 28 29 30 26 C 0.000000 27 H 1.117350 0.000000 28 O 1.431435 2.076229 0.000000 29 O 2.598829 3.025491 3.047422 0.000000 30 H 3.997846 4.697526 4.801457 2.789890 0.000000 31 H 3.732418 4.122613 4.943742 3.272634 1.779963 32 H 3.414372 4.430551 3.919016 3.809684 2.570430 33 H 4.142574 4.898552 5.090462 4.370133 2.322685 34 H 2.921942 3.228163 4.214012 4.249688 3.672559 35 O 4.266298 4.986260 2.918821 5.031490 6.488740 36 C 4.620356 5.067311 3.199880 5.666830 7.479638 37 H 5.117538 5.546224 3.778166 6.517295 8.144652 38 H 5.513399 5.908481 4.085441 6.216613 8.171771 39 H 3.948377 4.206571 2.578095 5.108214 7.160883 40 H 5.493853 6.425273 4.525999 6.521329 6.981517 41 H 5.536485 6.511306 5.130740 6.882756 6.523307 42 H 4.970591 5.894615 5.299068 6.204118 4.998833 43 H 5.199416 5.942485 5.446044 7.039482 6.322145 31 32 33 34 35 31 H 0.000000 32 H 3.153823 0.000000 33 H 2.165375 1.765894 0.000000 34 H 2.473545 3.087270 2.485238 0.000000 35 O 7.224315 5.157561 6.815087 6.664717 0.000000 36 C 7.999762 6.228375 7.782661 7.222950 1.415461 37 H 8.562957 6.609351 8.158621 7.499860 2.078511 38 H 8.807503 7.101399 8.681581 8.213764 2.055750 39 H 7.496383 6.127728 7.531394 6.694022 2.088780 40 H 7.784472 4.929760 6.641042 6.974753 2.594659 41 H 7.057443 4.024136 5.422401 5.934264 4.492049 42 H 5.157296 2.561265 3.198008 4.040634 6.009589 43 H 6.153345 3.894661 4.473007 4.370070 6.184013 36 37 38 39 40 36 C 0.000000 37 H 1.116185 0.000000 38 H 1.115417 1.818581 0.000000 39 H 1.115029 1.832514 1.811602 0.000000 40 H 3.582971 3.428685 4.222838 4.373233 0.000000 41 H 5.437219 5.184617 6.312589 5.912462 2.419578 42 H 6.979588 6.954264 7.966217 7.074228 4.752886 43 H 6.862396 6.587769 7.924260 6.922763 4.895758 41 42 43 41 H 0.000000 42 H 2.718355 0.000000 43 H 2.797255 1.774136 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391385 -1.624604 1.440281 2 6 0 -0.050299 -1.423627 1.032117 3 6 0 -1.087104 -2.061207 1.599094 4 6 0 -2.349476 -1.750064 1.254494 5 6 0 -2.653324 -0.802230 0.342848 6 6 0 -1.610653 -0.159888 -0.217126 7 6 0 -0.364838 -0.505032 0.114965 8 6 0 0.617848 0.328245 -0.642713 9 6 0 1.741333 0.677347 0.332748 10 6 0 2.395557 -0.675107 0.723568 11 1 0 3.221838 -0.468057 1.447443 12 7 0 2.987546 -1.370314 -0.424910 13 6 0 1.991973 -1.659117 -1.449654 14 1 0 1.302245 -2.452505 -1.077898 15 1 0 2.480753 -2.113126 -2.344713 16 6 0 1.167132 -0.432708 -1.862169 17 1 0 0.329643 -0.754822 -2.526295 18 1 0 1.798516 0.258533 -2.467439 19 6 0 4.144074 -0.677781 -0.979334 20 1 0 4.646851 -1.321915 -1.737421 21 1 0 3.884408 0.283239 -1.474928 22 1 0 4.899629 -0.475104 -0.185604 23 6 0 1.277529 1.502676 1.551057 24 6 0 1.097968 3.006212 1.283631 25 6 0 -0.220890 2.669997 -0.159846 26 6 0 -0.330514 1.462551 -1.085718 27 1 0 -0.106907 1.821422 -2.119972 28 8 0 -1.647106 0.900869 -1.075417 29 8 0 -1.077405 3.665260 0.073653 30 1 0 0.735178 3.495262 2.187684 31 1 0 2.054942 3.440664 0.994575 32 1 0 0.548728 0.931661 2.170511 33 1 0 2.157093 1.658984 2.220965 34 1 0 2.457936 1.325821 -0.223397 35 8 0 -3.955395 -0.461848 0.079710 36 6 0 -4.387476 -0.743215 -1.238496 37 1 0 -4.233689 -1.825501 -1.464055 38 1 0 -5.475607 -0.506762 -1.303418 39 1 0 -3.840895 -0.110382 -1.976102 40 1 0 -3.175740 -2.272660 1.766529 41 1 0 -0.899530 -2.816955 2.380507 42 1 0 1.439575 -1.441174 2.539464 43 1 0 1.680108 -2.693359 1.305879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4410637 0.2751588 0.2222838 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1976.4968818154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 2.07D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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) = -978.804041243 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18803 -19.15722 -19.14310 -14.32939 -10.29633 Alpha occ. eigenvalues -- -10.27602 -10.23287 -10.23141 -10.23041 -10.22668 Alpha occ. eigenvalues -- -10.21703 -10.21413 -10.21292 -10.21236 -10.20212 Alpha occ. eigenvalues -- -10.19798 -10.19696 -10.19353 -10.18430 -10.17925 Alpha occ. eigenvalues -- -10.17592 -10.17396 -1.09091 -1.04791 -0.97193 Alpha occ. eigenvalues -- -0.93971 -0.88882 -0.84724 -0.79618 -0.78313 Alpha occ. eigenvalues -- -0.76639 -0.74307 -0.73975 -0.70523 -0.68539 Alpha occ. eigenvalues -- -0.66433 -0.64611 -0.62602 -0.61429 -0.60011 Alpha occ. eigenvalues -- -0.58343 -0.55556 -0.53383 -0.52111 -0.50305 Alpha occ. eigenvalues -- -0.49489 -0.49087 -0.47876 -0.46659 -0.46278 Alpha occ. eigenvalues -- -0.45227 -0.44956 -0.44567 -0.43890 -0.42593 Alpha occ. eigenvalues -- -0.42471 -0.42051 -0.41669 -0.40771 -0.40011 Alpha occ. eigenvalues -- -0.38772 -0.38407 -0.37623 -0.37251 -0.36709 Alpha occ. eigenvalues -- -0.36164 -0.35599 -0.35005 -0.34662 -0.33559 Alpha occ. eigenvalues -- -0.33336 -0.32618 -0.32256 -0.31421 -0.30843 Alpha occ. eigenvalues -- -0.27402 -0.24063 -0.22536 -0.21240 -0.20343 Alpha virt. eigenvalues -- -0.05384 0.00257 0.01191 0.01980 0.06575 Alpha virt. eigenvalues -- 0.08615 0.09092 0.10005 0.11087 0.11289 Alpha virt. eigenvalues -- 0.11747 0.12379 0.12565 0.13439 0.14090 Alpha virt. eigenvalues -- 0.14417 0.14885 0.15107 0.16087 0.16150 Alpha virt. eigenvalues -- 0.16290 0.16823 0.17168 0.18033 0.18534 Alpha virt. eigenvalues -- 0.18872 0.19436 0.20303 0.21139 0.21694 Alpha virt. eigenvalues -- 0.21844 0.22606 0.23164 0.23672 0.24314 Alpha virt. eigenvalues -- 0.26465 0.26916 0.27944 0.28186 0.29462 Alpha virt. eigenvalues -- 0.30866 0.31030 0.32378 0.35446 0.35904 Alpha virt. eigenvalues -- 0.37746 0.39823 0.41565 0.44080 0.47725 Alpha virt. eigenvalues -- 0.48561 0.49113 0.50031 0.51088 0.52513 Alpha virt. eigenvalues -- 0.52929 0.53299 0.53814 0.54707 0.55372 Alpha virt. eigenvalues -- 0.55727 0.55886 0.56892 0.57770 0.57936 Alpha virt. eigenvalues -- 0.58590 0.59662 0.60319 0.61466 0.62245 Alpha virt. eigenvalues -- 0.62776 0.63462 0.64535 0.65139 0.65896 Alpha virt. eigenvalues -- 0.66547 0.66974 0.67756 0.69328 0.70189 Alpha virt. eigenvalues -- 0.71086 0.72800 0.73234 0.73723 0.75640 Alpha virt. eigenvalues -- 0.76891 0.77926 0.78786 0.79025 0.80528 Alpha virt. eigenvalues -- 0.80711 0.80964 0.81671 0.82321 0.82701 Alpha virt. eigenvalues -- 0.83063 0.83698 0.84223 0.84641 0.85479 Alpha virt. eigenvalues -- 0.86261 0.86939 0.88212 0.88437 0.88799 Alpha virt. eigenvalues -- 0.89432 0.90209 0.91076 0.91276 0.91700 Alpha virt. eigenvalues -- 0.92742 0.93624 0.93786 0.94285 0.95232 Alpha virt. eigenvalues -- 0.95801 0.97489 0.97886 0.98609 0.99754 Alpha virt. eigenvalues -- 1.00115 1.02337 1.03208 1.04060 1.06134 Alpha virt. eigenvalues -- 1.06755 1.07069 1.08199 1.09180 1.11165 Alpha virt. eigenvalues -- 1.13522 1.14187 1.14811 1.15888 1.17324 Alpha virt. eigenvalues -- 1.19709 1.20628 1.22490 1.24409 1.26520 Alpha virt. eigenvalues -- 1.27449 1.28944 1.30589 1.31288 1.33932 Alpha virt. eigenvalues -- 1.37755 1.38555 1.39492 1.41055 1.43361 Alpha virt. eigenvalues -- 1.43937 1.44567 1.46163 1.46982 1.49474 Alpha virt. eigenvalues -- 1.49860 1.50559 1.52219 1.53302 1.56432 Alpha virt. eigenvalues -- 1.59121 1.59219 1.63635 1.64290 1.66474 Alpha virt. eigenvalues -- 1.67564 1.68467 1.68973 1.72485 1.72694 Alpha virt. eigenvalues -- 1.74590 1.75572 1.75886 1.77250 1.80362 Alpha virt. eigenvalues -- 1.81631 1.82025 1.82612 1.83657 1.84710 Alpha virt. eigenvalues -- 1.84901 1.87087 1.88106 1.88645 1.90402 Alpha virt. eigenvalues -- 1.90792 1.92789 1.93816 1.94307 1.95262 Alpha virt. eigenvalues -- 1.96093 1.96558 1.97097 1.98906 1.99874 Alpha virt. eigenvalues -- 2.00486 2.01480 2.02839 2.03807 2.04235 Alpha virt. eigenvalues -- 2.05244 2.06932 2.07566 2.09453 2.10281 Alpha virt. eigenvalues -- 2.11526 2.12205 2.14249 2.15172 2.15344 Alpha virt. eigenvalues -- 2.16470 2.17515 2.17841 2.18779 2.21513 Alpha virt. eigenvalues -- 2.22561 2.23161 2.25178 2.26036 2.27262 Alpha virt. eigenvalues -- 2.27808 2.29140 2.31155 2.31849 2.33002 Alpha virt. eigenvalues -- 2.34457 2.35262 2.35421 2.38567 2.39439 Alpha virt. eigenvalues -- 2.40684 2.41823 2.43585 2.43843 2.45723 Alpha virt. eigenvalues -- 2.46866 2.50289 2.51765 2.53137 2.54579 Alpha virt. eigenvalues -- 2.55789 2.57563 2.58047 2.61693 2.62100 Alpha virt. eigenvalues -- 2.63914 2.67146 2.67751 2.68944 2.75386 Alpha virt. eigenvalues -- 2.77207 2.77704 2.78982 2.80269 2.81650 Alpha virt. eigenvalues -- 2.83302 2.84336 2.86950 2.88178 2.89358 Alpha virt. eigenvalues -- 2.90769 2.92408 2.97056 2.97329 3.01395 Alpha virt. eigenvalues -- 3.06879 3.08760 3.16329 3.35393 3.61683 Alpha virt. eigenvalues -- 3.86810 4.03152 4.05744 4.12991 4.15569 Alpha virt. eigenvalues -- 4.19377 4.21960 4.24093 4.26527 4.29401 Alpha virt. eigenvalues -- 4.31898 4.32586 4.39580 4.45815 4.49385 Alpha virt. eigenvalues -- 4.54121 4.60570 4.62546 4.72263 4.76356 Alpha virt. eigenvalues -- 4.89612 5.12596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316258 0.319221 -0.094072 0.008163 -0.000028 0.014062 2 C 0.319221 4.777967 0.466067 -0.013215 -0.057701 -0.017043 3 C -0.094072 0.466067 5.115508 0.474746 0.003221 -0.087841 4 C 0.008163 -0.013215 0.474746 5.025879 0.547180 -0.040462 5 C -0.000028 -0.057701 0.003221 0.547180 4.757991 0.353362 6 C 0.014062 -0.017043 -0.087841 -0.040462 0.353362 5.023651 7 C -0.036260 0.544194 0.018953 -0.068921 -0.017537 0.356479 8 C -0.044001 -0.078483 0.015894 0.000048 0.012842 -0.066473 9 C -0.046667 -0.006279 0.000117 0.000074 -0.000491 0.003880 10 C 0.326199 -0.021208 0.004549 -0.000260 0.000050 -0.000253 11 H -0.031861 0.002653 -0.000184 0.000003 0.000000 0.000017 12 N -0.060501 0.000171 0.000033 0.000000 0.000002 -0.000126 13 C -0.002031 0.000254 -0.000525 0.000021 -0.000011 -0.000425 14 H 0.007306 0.000746 0.000149 -0.000023 -0.000055 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-0.000025 23 C -0.000060 24 C 0.000001 25 C 0.000000 26 C 0.000013 27 H 0.000000 28 O 0.000001 29 O 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000076 33 H -0.000014 34 H -0.000069 35 O 0.000000 36 C 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.002384 42 H -0.030957 43 H 0.560148 Mulliken charges: 1 1 C -0.377905 2 C 0.177065 3 C -0.227918 4 C -0.182859 5 C 0.307519 6 C 0.347128 7 C 0.015173 8 C -0.013991 9 C -0.105560 10 C 0.016056 11 H 0.129157 12 N -0.362338 13 C -0.160079 14 H 0.152468 15 H 0.142018 16 C -0.283226 17 H 0.144549 18 H 0.134943 19 C -0.305340 20 H 0.149271 21 H 0.123896 22 H 0.147713 23 C -0.295978 24 C -0.296285 25 C 0.366680 26 C 0.021072 27 H 0.180816 28 O -0.529035 29 O -0.439073 30 H 0.169796 31 H 0.151978 32 H 0.162932 33 H 0.125560 34 H 0.122711 35 O -0.521657 36 C -0.212348 37 H 0.133202 38 H 0.159416 39 H 0.158349 40 H 0.132988 41 H 0.117211 42 H 0.153856 43 H 0.170067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053982 2 C 0.177065 3 C -0.110707 4 C -0.049870 5 C 0.307519 6 C 0.347128 7 C 0.015173 8 C -0.013991 9 C 0.017151 10 C 0.145213 12 N -0.362338 13 C 0.134408 16 C -0.003735 19 C 0.115541 23 C -0.007486 24 C 0.025489 25 C 0.366680 26 C 0.201888 28 O -0.529035 29 O -0.439073 35 O -0.521657 36 C 0.238619 Electronic spatial extent (au): = 5550.8537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5352 Y= -2.6946 Z= -0.9906 Tot= 4.5541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.8973 YY= -140.5428 ZZ= -120.5721 XY= 13.5527 XZ= 3.5389 YZ= 0.0355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1067 YY= -10.5387 ZZ= 9.4320 XY= 13.5527 XZ= 3.5389 YZ= 0.0355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0112 YYY= -42.3694 ZZZ= -6.0083 XYY= 14.5999 XXY= -5.0617 XXZ= -24.6595 XZZ= -4.0349 YZZ= 4.2596 YYZ= 5.1766 XYZ= 4.6074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3871.2504 YYYY= -2384.4106 ZZZZ= -1126.4505 XXXY= 66.5652 XXXZ= 103.3462 YYYX= 111.6867 YYYZ= -1.9044 ZZZX= 5.0906 ZZZY= 0.7285 XXYY= -1063.6478 XXZZ= -817.4913 YYZZ= -495.8425 XXYZ= 23.9904 YYXZ= 0.6752 ZZXY= 0.0733 N-N= 1.976496881815D+03 E-N=-6.229061580693D+03 KE= 9.700565321315D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.012730425 0.006271398 -0.003899274 2 6 -0.000101324 -0.006406784 -0.053235589 3 6 0.062735935 -0.002004268 -0.026523589 4 6 0.062691326 -0.002121421 0.036960809 5 6 -0.008648400 0.005474022 0.052352234 6 6 -0.030798871 0.005505018 0.016524748 7 6 -0.040197038 -0.007803263 -0.029567302 8 6 0.000592417 0.000706986 0.003873776 9 6 -0.016268986 0.010428903 -0.002963843 10 6 0.007994100 0.004822750 -0.014460701 11 1 -0.003036031 -0.007897808 0.009786511 12 7 -0.003644620 -0.003755698 -0.008757205 13 6 0.007241005 -0.017255561 0.008360292 14 1 -0.008637128 0.004456015 -0.004794199 15 1 0.003526321 0.012343915 0.000108996 16 6 -0.014051464 -0.011393588 0.005017870 17 1 -0.000136708 0.007034403 -0.008737100 18 1 0.008331274 0.000390714 0.003422977 19 6 -0.006196234 -0.003526674 -0.011157069 20 1 0.003371263 0.009644193 0.005322257 21 1 0.002163432 -0.001665989 -0.007031998 22 1 -0.000904667 -0.004494261 0.011058093 23 6 0.005038920 0.020694974 -0.052868347 24 6 0.018774578 -0.081825922 0.040186498 25 6 -0.030657792 0.193044357 0.046921855 26 6 -0.016828941 0.004276062 -0.008946249 27 1 0.011249733 0.006405810 0.000412754 28 8 -0.013732766 0.002553013 0.015558800 29 8 0.022720917 -0.125320066 -0.060818169 30 1 -0.008875843 -0.000424286 0.021523903 31 1 -0.008062330 -0.006448903 0.006649280 32 1 -0.018919748 0.006523437 0.007186387 33 1 0.019127061 -0.017673570 -0.004301997 34 1 0.011293204 -0.001487264 -0.003382316 35 8 0.007842952 0.006564606 0.005922808 36 6 -0.007540517 -0.009989451 0.007940840 37 1 -0.007535776 0.007196644 0.003874555 38 1 -0.000004615 -0.000902521 -0.014424359 39 1 0.010632512 -0.002199773 0.002873405 40 1 -0.010620257 -0.000753495 -0.001876328 41 1 -0.006957931 0.000168321 0.005531218 42 1 -0.006137147 -0.008182079 0.000585228 43 1 -0.009562241 0.009027100 -0.000210461 ------------------------------------------------------------------- Cartesian Forces: Max 0.193044357 RMS 0.027691694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135328475 RMS 0.014335088 Search for a local minimum. Step number 1 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00496 0.00562 0.00632 0.00783 Eigenvalues --- 0.00930 0.01194 0.01271 0.01487 0.01802 Eigenvalues --- 0.02071 0.02142 0.02358 0.02511 0.02623 Eigenvalues --- 0.02659 0.02759 0.02788 0.02797 0.02833 Eigenvalues --- 0.02985 0.03387 0.03685 0.03887 0.04155 Eigenvalues --- 0.04281 0.04362 0.04663 0.04941 0.05048 Eigenvalues --- 0.05129 0.05403 0.05473 0.05762 0.05875 Eigenvalues --- 0.05899 0.06580 0.06716 0.06901 0.07010 Eigenvalues --- 0.07031 0.07421 0.07488 0.07884 0.08196 Eigenvalues --- 0.08437 0.08609 0.09096 0.09671 0.09684 Eigenvalues --- 0.09969 0.10243 0.10557 0.10561 0.11089 Eigenvalues --- 0.12026 0.12588 0.14271 0.15143 0.15985 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16643 0.17204 0.19424 Eigenvalues --- 0.20847 0.22558 0.23144 0.24279 0.24449 Eigenvalues --- 0.24504 0.24867 0.24921 0.25000 0.25899 Eigenvalues --- 0.26460 0.26844 0.27225 0.27881 0.28041 Eigenvalues --- 0.29252 0.29430 0.30371 0.31782 0.31834 Eigenvalues --- 0.31909 0.31938 0.31940 0.31954 0.32032 Eigenvalues --- 0.32033 0.32056 0.32069 0.32071 0.32073 Eigenvalues --- 0.32096 0.32115 0.32136 0.32183 0.32387 Eigenvalues --- 0.33284 0.33336 0.34255 0.34813 0.34813 Eigenvalues --- 0.35250 0.37269 0.38108 0.43151 0.45573 Eigenvalues --- 0.47350 0.49977 0.50726 0.54826 0.55332 Eigenvalues --- 0.55813 0.56306 0.58646 RFO step: Lambda=-1.24768540D-01 EMin= 3.68942820D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.03374210 RMS(Int)= 0.00073396 Iteration 2 RMS(Cart)= 0.00091792 RMS(Int)= 0.00031375 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00031374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85683 0.00638 0.00000 0.01103 0.01111 2.86794 R2 2.94190 0.00722 0.00000 0.00812 0.00816 2.95006 R3 2.10785 -0.00996 0.00000 -0.01282 -0.01282 2.09502 R4 2.10742 -0.01181 0.00000 -0.01520 -0.01520 2.09222 R5 2.53740 0.06858 0.00000 0.05724 0.05725 2.59465 R6 2.52398 0.04944 0.00000 0.04306 0.04306 2.56705 R7 2.54176 0.06083 0.00000 0.05090 0.05094 2.59271 R8 2.08466 -0.00869 0.00000 -0.01087 -0.01087 2.07378 R9 2.55065 0.05830 0.00000 0.04919 0.04922 2.59987 R10 2.08556 -0.01004 0.00000 -0.01257 -0.01257 2.07299 R11 2.54471 0.05711 0.00000 0.04763 0.04762 2.59233 R12 2.59140 0.00612 0.00000 0.00555 0.00555 2.59695 R13 2.52225 0.04931 0.00000 0.04273 0.04278 2.56503 R14 2.57946 0.01425 0.00000 0.01498 0.01508 2.59453 R15 2.82455 0.00600 0.00000 0.00947 0.00940 2.83395 R16 2.88801 0.00604 0.00000 0.00926 0.00937 2.89738 R17 2.90787 0.00586 0.00000 0.00863 0.00864 2.91651 R18 2.91673 0.01988 0.00000 0.02176 0.02122 2.93795 R19 2.93357 0.00738 0.00000 0.00772 0.00780 2.94137 R20 2.91567 -0.01164 0.00000 -0.01483 -0.01456 2.90111 R21 2.10714 -0.00904 0.00000 -0.01163 -0.01163 2.09551 R22 2.11244 -0.01270 0.00000 -0.01645 -0.01645 2.09599 R23 2.77266 0.00610 0.00000 0.00688 0.00688 2.77955 R24 2.75451 0.00770 0.00000 0.00728 0.00718 2.76169 R25 2.75443 0.00232 0.00000 0.00268 0.00268 2.75711 R26 2.10719 -0.01064 0.00000 -0.01369 -0.01369 2.09349 R27 2.10953 -0.01228 0.00000 -0.01585 -0.01585 2.09368 R28 2.89973 0.00513 0.00000 0.00585 0.00578 2.90551 R29 2.10957 -0.01116 0.00000 -0.01440 -0.01440 2.09517 R30 2.10669 -0.00896 0.00000 -0.01152 -0.01152 2.09517 R31 2.10634 -0.01134 0.00000 -0.01458 -0.01458 2.09176 R32 2.10142 -0.00558 0.00000 -0.00713 -0.00713 2.09429 R33 2.10596 -0.01164 0.00000 -0.01496 -0.01496 2.09100 R34 2.90574 0.00049 0.00000 0.00408 0.00470 2.91045 R35 2.10510 -0.01402 0.00000 -0.01799 -0.01799 2.08711 R36 2.11011 -0.00206 0.00000 -0.00265 -0.00265 2.10745 R37 3.74912 -0.05192 0.00000 -0.14070 -0.14078 3.60834 R38 2.05980 -0.00040 0.00000 -0.00049 -0.00049 2.05931 R39 2.05980 0.00065 0.00000 0.00079 0.00079 2.06059 R40 2.88280 0.00182 0.00000 -0.00050 -0.00096 2.88183 R41 2.52028 -0.13533 0.00000 -0.10906 -0.10906 2.41122 R42 2.11149 -0.01276 0.00000 -0.01651 -0.01651 2.09498 R43 2.70502 0.01382 0.00000 0.01245 0.01240 2.71742 R44 2.67483 0.00643 0.00000 0.00663 0.00663 2.68146 R45 2.10928 -0.01048 0.00000 -0.01352 -0.01352 2.09577 R46 2.10783 -0.01424 0.00000 -0.01834 -0.01834 2.08949 R47 2.10710 -0.01083 0.00000 -0.01393 -0.01393 2.09317 A1 1.99297 0.00732 0.00000 0.01028 0.01030 2.00327 A2 1.86022 -0.00095 0.00000 0.00286 0.00290 1.86312 A3 1.91959 0.00150 0.00000 0.00499 0.00499 1.92457 A4 1.90235 -0.00261 0.00000 -0.00352 -0.00358 1.89877 A5 1.94124 -0.00705 0.00000 -0.01611 -0.01614 1.92510 A6 1.83919 0.00156 0.00000 0.00156 0.00148 1.84067 A7 2.16426 0.01087 0.00000 0.01245 0.01247 2.17673 A8 2.09602 -0.01227 0.00000 -0.01459 -0.01459 2.08143 A9 2.02049 0.00135 0.00000 0.00204 0.00201 2.02250 A10 2.10212 -0.00196 0.00000 -0.00041 -0.00038 2.10174 A11 2.08646 0.00294 0.00000 0.00417 0.00415 2.09061 A12 2.09386 -0.00098 0.00000 -0.00367 -0.00369 2.09017 A13 2.14929 -0.00436 0.00000 -0.00565 -0.00561 2.14368 A14 2.06492 0.00626 0.00000 0.01103 0.01101 2.07592 A15 2.06843 -0.00193 0.00000 -0.00545 -0.00547 2.06296 A16 2.02810 0.00131 0.00000 0.00273 0.00273 2.03083 A17 2.11491 -0.00435 0.00000 -0.00702 -0.00702 2.10788 A18 2.13768 0.00308 0.00000 0.00438 0.00438 2.14206 A19 2.08968 0.00407 0.00000 0.00382 0.00374 2.09342 A20 2.22874 0.00420 0.00000 0.00214 0.00216 2.23090 A21 1.96311 -0.00818 0.00000 -0.00572 -0.00567 1.95744 A22 2.17549 -0.00046 0.00000 -0.00268 -0.00266 2.17283 A23 2.18545 0.00106 0.00000 0.00355 0.00352 2.18898 A24 1.92130 -0.00064 0.00000 -0.00099 -0.00099 1.92032 A25 1.86201 -0.00026 0.00000 0.00166 0.00176 1.86377 A26 1.93983 0.00123 0.00000 0.00146 0.00141 1.94124 A27 1.72262 0.00167 0.00000 0.00049 0.00042 1.72304 A28 1.93518 -0.00351 0.00000 -0.00776 -0.00771 1.92746 A29 2.05671 0.00212 0.00000 0.00449 0.00435 2.06106 A30 1.93403 -0.00051 0.00000 0.00086 0.00095 1.93498 A31 1.84574 0.00508 0.00000 0.00596 0.00575 1.85149 A32 1.98800 -0.00710 0.00000 -0.01424 -0.01395 1.97405 A33 1.86183 -0.00007 0.00000 0.00496 0.00506 1.86689 A34 1.97569 0.00151 0.00000 0.00655 0.00659 1.98228 A35 1.94056 -0.00280 0.00000 -0.00598 -0.00595 1.93460 A36 1.85035 0.00302 0.00000 0.00231 0.00211 1.85246 A37 1.95565 0.00154 0.00000 0.00005 0.00009 1.95574 A38 1.86673 -0.00285 0.00000 -0.00187 -0.00178 1.86494 A39 1.90882 0.00284 0.00000 0.00538 0.00529 1.91412 A40 1.88932 0.00175 0.00000 0.00244 0.00236 1.89168 A41 1.96685 -0.00306 0.00000 -0.00314 -0.00306 1.96378 A42 1.87172 -0.00034 0.00000 -0.00303 -0.00307 1.86866 A43 1.94829 -0.00221 0.00000 -0.00516 -0.00514 1.94316 A44 1.97442 0.00224 0.00000 0.00402 0.00399 1.97841 A45 1.94837 0.00115 0.00000 0.00608 0.00608 1.95445 A46 1.90611 -0.00053 0.00000 -0.00244 -0.00243 1.90368 A47 1.92325 -0.00363 0.00000 -0.00849 -0.00848 1.91477 A48 1.97990 0.00268 0.00000 0.00664 0.00663 1.98652 A49 1.82221 0.00170 0.00000 0.00462 0.00461 1.82682 A50 1.90265 -0.00014 0.00000 -0.00172 -0.00173 1.90092 A51 1.92289 -0.00015 0.00000 0.00121 0.00125 1.92414 A52 1.95419 0.00029 0.00000 -0.00084 -0.00084 1.95335 A53 1.92448 -0.00154 0.00000 -0.00248 -0.00248 1.92200 A54 1.90266 0.00009 0.00000 -0.00056 -0.00056 1.90210 A55 1.90984 0.00209 0.00000 0.00268 0.00264 1.91248 A56 1.91462 -0.00096 0.00000 0.00141 0.00145 1.91606 A57 1.85542 0.00000 0.00000 -0.00016 -0.00017 1.85526 A58 1.91988 -0.00327 0.00000 -0.00643 -0.00645 1.91343 A59 1.97670 0.00830 0.00000 0.01699 0.01702 1.99371 A60 1.93204 -0.00412 0.00000 -0.00871 -0.00870 1.92334 A61 1.87720 -0.00144 0.00000 -0.00212 -0.00211 1.87509 A62 1.85844 0.00283 0.00000 0.00512 0.00509 1.86353 A63 1.89501 -0.00253 0.00000 -0.00531 -0.00528 1.88973 A64 2.00515 -0.01559 0.00000 -0.02823 -0.02811 1.97704 A65 1.94074 0.01887 0.00000 0.02789 0.02638 1.96712 A66 1.88790 -0.01069 0.00000 -0.01867 -0.01837 1.86953 A67 2.11944 -0.01532 0.00000 -0.03787 -0.03804 2.08140 A68 1.63028 0.03174 0.00000 0.07894 0.07930 1.70957 A69 1.82708 -0.00660 0.00000 -0.01030 -0.00931 1.81777 A70 1.60927 0.03925 0.00000 0.07819 0.07952 1.68878 A71 1.91063 -0.00374 0.00000 0.00805 0.00937 1.92000 A72 1.91063 -0.00769 0.00000 -0.00646 -0.00608 1.90455 A73 2.04681 -0.02426 0.00000 -0.05836 -0.06019 1.98662 A74 2.04681 -0.01043 0.00000 -0.02455 -0.02599 2.02082 A75 1.91063 0.01130 0.00000 0.01766 0.01625 1.92688 A76 2.24400 -0.02672 0.00000 -0.04314 -0.04362 2.20038 A77 1.74475 0.06279 0.00000 0.09834 0.09851 1.84326 A78 2.27940 -0.03646 0.00000 -0.05557 -0.05526 2.22414 A79 1.94263 0.01166 0.00000 0.02338 0.02277 1.96540 A80 1.95924 -0.00363 0.00000 -0.00271 -0.00269 1.95655 A81 1.84908 0.00448 0.00000 0.00419 0.00449 1.85357 A82 1.86836 -0.00472 0.00000 -0.00928 -0.00896 1.85940 A83 1.95229 -0.00669 0.00000 -0.01249 -0.01260 1.93969 A84 1.89310 -0.00150 0.00000 -0.00383 -0.00395 1.88916 A85 1.85969 0.00245 0.00000 0.00139 0.00112 1.86081 A86 2.00337 0.00092 0.00000 0.00141 0.00141 2.00478 A87 1.91652 0.00534 0.00000 0.01086 0.01085 1.92738 A88 1.88584 -0.00531 0.00000 -0.01092 -0.01091 1.87493 A89 1.93222 0.00374 0.00000 0.00766 0.00764 1.93986 A90 1.90519 -0.00059 0.00000 -0.00147 -0.00145 1.90374 A91 1.92740 -0.00371 0.00000 -0.00702 -0.00706 1.92034 A92 1.89588 0.00038 0.00000 0.00056 0.00058 1.89646 D1 -3.04818 -0.00031 0.00000 -0.00350 -0.00352 -3.05170 D2 0.01544 -0.00105 0.00000 -0.00519 -0.00521 0.01023 D3 -0.94675 0.00021 0.00000 0.00034 0.00036 -0.94638 D4 2.11688 -0.00053 0.00000 -0.00136 -0.00133 2.11555 D5 1.03852 0.00227 0.00000 0.00609 0.00609 1.04461 D6 -2.18104 0.00152 0.00000 0.00439 0.00440 -2.17664 D7 0.50603 -0.00095 0.00000 0.00218 0.00230 0.50833 D8 2.57375 0.00027 0.00000 0.00401 0.00411 2.57786 D9 -1.68789 -0.00022 0.00000 0.00218 0.00223 -1.68566 D10 -1.57173 -0.00261 0.00000 -0.00559 -0.00552 -1.57725 D11 0.49600 -0.00139 0.00000 -0.00376 -0.00371 0.49228 D12 2.51753 -0.00188 0.00000 -0.00559 -0.00559 2.51194 D13 2.69110 0.00107 0.00000 0.00380 0.00382 2.69492 D14 -1.52435 0.00229 0.00000 0.00563 0.00562 -1.51873 D15 0.49718 0.00180 0.00000 0.00380 0.00374 0.50093 D16 3.04813 -0.00125 0.00000 -0.00126 -0.00127 3.04687 D17 -0.05199 -0.00151 0.00000 -0.00354 -0.00354 -0.05553 D18 -0.01856 0.00005 0.00000 0.00108 0.00107 -0.01749 D19 -3.11868 -0.00021 0.00000 -0.00120 -0.00120 -3.11988 D20 -3.02103 0.00146 0.00000 0.00431 0.00431 -3.01672 D21 0.06944 0.00039 0.00000 0.00091 0.00089 0.07032 D22 0.04881 0.00126 0.00000 0.00328 0.00331 0.05211 D23 3.13927 0.00019 0.00000 -0.00012 -0.00011 3.13915 D24 -0.00134 -0.00139 0.00000 -0.00512 -0.00513 -0.00647 D25 -3.10700 -0.00054 0.00000 -0.00258 -0.00255 -3.10955 D26 3.09860 -0.00103 0.00000 -0.00265 -0.00266 3.09594 D27 -0.00706 -0.00019 0.00000 -0.00010 -0.00009 -0.00715 D28 -0.00549 0.00139 0.00000 0.00452 0.00454 -0.00095 D29 -3.07310 0.00074 0.00000 0.00296 0.00299 -3.07011 D30 3.10010 0.00071 0.00000 0.00229 0.00231 3.10241 D31 0.03250 0.00006 0.00000 0.00073 0.00076 0.03325 D32 0.03286 -0.00001 0.00000 -0.00003 -0.00005 0.03281 D33 -3.04205 -0.00162 0.00000 -0.00473 -0.00465 -3.04671 D34 3.09940 0.00030 0.00000 0.00102 0.00101 3.10041 D35 0.02449 -0.00131 0.00000 -0.00368 -0.00360 0.02089 D36 -2.02547 -0.00125 0.00000 -0.00533 -0.00533 -2.03080 D37 1.19483 -0.00184 0.00000 -0.00688 -0.00687 1.18796 D38 -0.05763 -0.00135 0.00000 -0.00390 -0.00391 -0.06155 D39 3.12843 -0.00046 0.00000 -0.00107 -0.00107 3.12735 D40 3.02687 0.00041 0.00000 0.00036 0.00024 3.02711 D41 -0.07025 0.00130 0.00000 0.00319 0.00308 -0.06717 D42 2.85784 0.00061 0.00000 0.00112 0.00118 2.85903 D43 -0.22109 -0.00126 0.00000 -0.00358 -0.00341 -0.22449 D44 -0.65655 0.00255 0.00000 0.00654 0.00647 -0.65008 D45 1.45504 -0.00118 0.00000 -0.00104 -0.00101 1.45402 D46 -2.79668 -0.00046 0.00000 0.00071 0.00079 -2.79590 D47 2.44026 0.00161 0.00000 0.00349 0.00340 2.44367 D48 -1.73134 -0.00212 0.00000 -0.00408 -0.00408 -1.73541 D49 0.30013 -0.00140 0.00000 -0.00233 -0.00228 0.29785 D50 1.10485 -0.00077 0.00000 -0.00536 -0.00540 1.09945 D51 -1.07576 -0.00180 0.00000 -0.00880 -0.00887 -1.08464 D52 -3.11090 -0.00151 0.00000 -0.00691 -0.00693 -3.11783 D53 -1.00970 -0.00006 0.00000 -0.00367 -0.00375 -1.01345 D54 3.09287 -0.00110 0.00000 -0.00711 -0.00722 3.08565 D55 1.05774 -0.00081 0.00000 -0.00522 -0.00528 1.05246 D56 3.01922 0.00221 0.00000 -0.00137 -0.00148 3.01775 D57 0.83861 0.00117 0.00000 -0.00480 -0.00495 0.83366 D58 -1.19653 0.00146 0.00000 -0.00291 -0.00301 -1.19953 D59 -1.13724 -0.00069 0.00000 0.00028 0.00027 -1.13697 D60 0.99358 0.00109 0.00000 0.00137 0.00132 0.99489 D61 3.02425 0.00027 0.00000 -0.00057 -0.00062 3.02363 D62 0.93077 -0.00250 0.00000 -0.00173 -0.00161 0.92916 D63 3.06159 -0.00072 0.00000 -0.00064 -0.00056 3.06103 D64 -1.19092 -0.00154 0.00000 -0.00257 -0.00250 -1.19342 D65 -3.03427 -0.00308 0.00000 -0.00155 -0.00149 -3.03576 D66 -0.90345 -0.00130 0.00000 -0.00046 -0.00045 -0.90390 D67 1.12722 -0.00211 0.00000 -0.00240 -0.00238 1.12484 D68 1.70793 -0.00012 0.00000 -0.00093 -0.00105 1.70688 D69 -2.48129 -0.00053 0.00000 0.00164 0.00156 -2.47974 D70 -0.41796 -0.00155 0.00000 -0.00188 -0.00191 -0.41987 D71 -0.28453 -0.00175 0.00000 -0.00506 -0.00521 -0.28975 D72 1.80943 -0.00215 0.00000 -0.00249 -0.00261 1.80683 D73 -2.41042 -0.00317 0.00000 -0.00601 -0.00608 -2.41650 D74 -2.53933 0.00192 0.00000 0.00128 0.00110 -2.53823 D75 -0.44537 0.00152 0.00000 0.00384 0.00371 -0.44166 D76 1.61797 0.00050 0.00000 0.00033 0.00024 1.61820 D77 -1.07856 -0.00096 0.00000 0.00151 0.00156 -1.07699 D78 -3.13285 0.00054 0.00000 0.00224 0.00221 -3.13064 D79 1.08324 0.00166 0.00000 0.00629 0.00631 1.08955 D80 1.10967 -0.00528 0.00000 -0.00795 -0.00766 1.10202 D81 -0.94462 -0.00379 0.00000 -0.00722 -0.00700 -0.95163 D82 -3.01172 -0.00266 0.00000 -0.00317 -0.00291 -3.01462 D83 -3.09283 -0.00234 0.00000 -0.00474 -0.00468 -3.09751 D84 1.13606 -0.00085 0.00000 -0.00402 -0.00403 1.13203 D85 -0.93104 0.00027 0.00000 0.00003 0.00007 -0.93096 D86 -1.39626 0.02103 0.00000 0.05707 0.05708 -1.33919 D87 1.09607 0.00006 0.00000 -0.00582 -0.00618 1.08989 D88 3.09306 -0.00389 0.00000 -0.01394 -0.01413 3.07893 D89 2.77741 0.01851 0.00000 0.05493 0.05503 2.83244 D90 -1.01344 -0.00247 0.00000 -0.00796 -0.00822 -1.02167 D91 0.98355 -0.00642 0.00000 -0.01607 -0.01618 0.96737 D92 0.64553 0.01900 0.00000 0.05683 0.05698 0.70252 D93 3.13787 -0.00198 0.00000 -0.00607 -0.00627 3.13160 D94 -1.14832 -0.00592 0.00000 -0.01418 -0.01423 -1.16255 D95 1.14782 0.00336 0.00000 0.00438 0.00438 1.15220 D96 -2.92034 0.00491 0.00000 0.01164 0.01163 -2.90871 D97 -1.03965 0.00140 0.00000 0.00250 0.00246 -1.03718 D98 1.17538 0.00296 0.00000 0.00976 0.00971 1.18509 D99 -3.11702 0.00127 0.00000 0.00331 0.00333 -3.11369 D100 -0.90199 0.00283 0.00000 0.01057 0.01058 -0.89141 D101 -1.22844 0.00082 0.00000 0.00049 0.00047 -1.22797 D102 3.06273 0.00106 0.00000 0.00095 0.00092 3.06365 D103 0.89758 0.00208 0.00000 0.00101 0.00098 0.89856 D104 2.82565 -0.00134 0.00000 -0.00567 -0.00565 2.82000 D105 0.83364 -0.00110 0.00000 -0.00520 -0.00521 0.82843 D106 -1.33152 -0.00008 0.00000 -0.00514 -0.00515 -1.33667 D107 2.98684 -0.00073 0.00000 -0.00311 -0.00311 2.98373 D108 -1.19522 0.00071 0.00000 0.00105 0.00104 -1.19418 D109 0.93776 0.00030 0.00000 -0.00017 -0.00022 0.93754 D110 -1.08136 -0.00095 0.00000 -0.00178 -0.00174 -1.08310 D111 1.01976 0.00048 0.00000 0.00238 0.00241 1.02218 D112 -3.13044 0.00008 0.00000 0.00115 0.00115 -3.12929 D113 -0.85227 -0.00185 0.00000 -0.00342 -0.00343 -0.85570 D114 -2.99144 -0.00155 0.00000 -0.00157 -0.00156 -2.99299 D115 1.26254 -0.00220 0.00000 -0.00372 -0.00370 1.25883 D116 1.27567 -0.00082 0.00000 -0.00330 -0.00333 1.27235 D117 -0.86349 -0.00052 0.00000 -0.00146 -0.00145 -0.86495 D118 -2.89271 -0.00117 0.00000 -0.00360 -0.00360 -2.89630 D119 -3.01762 0.00106 0.00000 0.00192 0.00190 -3.01572 D120 1.12640 0.00136 0.00000 0.00376 0.00377 1.13016 D121 -0.90282 0.00071 0.00000 0.00162 0.00162 -0.90119 D122 1.01078 0.00287 0.00000 -0.00279 -0.00214 1.00865 D123 3.10518 -0.00759 0.00000 -0.03071 -0.02957 3.07561 D124 -1.08361 -0.00075 0.00000 -0.00810 -0.00758 -1.09120 D125 -1.40911 0.01251 0.00000 0.04024 0.03936 -1.36975 D126 0.68528 0.00205 0.00000 0.01232 0.01193 0.69721 D127 2.77968 0.00889 0.00000 0.03493 0.03391 2.81359 D128 2.96271 0.00350 0.00000 0.01038 0.01040 2.97312 D129 -1.22608 -0.00696 0.00000 -0.01753 -0.01703 -1.24311 D130 0.86832 -0.00012 0.00000 0.00507 0.00495 0.87327 D131 -0.50436 -0.00036 0.00000 -0.00244 -0.00297 -0.50733 D132 2.46535 -0.00440 0.00000 -0.00722 -0.00811 2.45724 D133 -2.48138 -0.01232 0.00000 -0.04152 -0.04011 -2.52149 D134 0.48832 -0.01636 0.00000 -0.04631 -0.04525 0.44307 D135 1.47266 0.01068 0.00000 0.02880 0.02825 1.50091 D136 -1.84082 0.00664 0.00000 0.02402 0.02311 -1.81771 D137 0.15849 -0.00147 0.00000 0.00290 0.00269 0.16118 D138 -1.98847 -0.00106 0.00000 -0.00205 -0.00208 -1.99055 D139 2.22326 0.00753 0.00000 0.01552 0.01512 2.23839 D140 -2.75937 -0.00581 0.00000 -0.00560 -0.00579 -2.76516 D141 1.37685 -0.00539 0.00000 -0.01055 -0.01056 1.36630 D142 -0.69460 0.00320 0.00000 0.00702 0.00665 -0.68795 D143 0.40738 0.00183 0.00000 0.00328 0.00324 0.41062 D144 -1.71231 -0.01144 0.00000 -0.02079 -0.02014 -1.73245 D145 2.51417 -0.00074 0.00000 0.00038 0.00047 2.51464 D146 0.98142 0.00105 0.00000 0.00314 0.00319 0.98460 D147 3.05775 0.00025 0.00000 0.00112 0.00111 3.05887 D148 -1.15133 -0.00036 0.00000 -0.00043 -0.00047 -1.15180 Item Value Threshold Converged? Maximum Force 0.135328 0.000450 NO RMS Force 0.014335 0.000300 NO Maximum Displacement 0.177708 0.001800 NO RMS Displacement 0.033608 0.001200 NO Predicted change in Energy=-5.797238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006441 -0.007502 -0.024962 2 6 0 0.022802 -0.006292 1.492595 3 6 0 1.159744 -0.011898 2.262365 4 6 0 1.075306 0.101645 3.627052 5 6 0 -0.122084 0.232453 4.291842 6 6 0 -1.252136 0.245863 3.514252 7 6 0 -1.150810 0.095060 2.169113 8 6 0 -2.514094 0.124184 1.544936 9 6 0 -2.388862 0.927529 0.245034 10 6 0 -1.411459 0.126998 -0.664116 11 1 0 -1.283951 0.682861 -1.615419 12 7 0 -1.927540 -1.206446 -1.009153 13 6 0 -2.166724 -2.010080 0.187810 14 1 0 -1.193288 -2.287057 0.638351 15 1 0 -2.629082 -2.975852 -0.096816 16 6 0 -3.024093 -1.302261 1.249842 17 1 0 -3.033803 -1.904094 2.180944 18 1 0 -4.076389 -1.244971 0.905396 19 6 0 -3.095631 -1.166376 -1.882443 20 1 0 -3.332907 -2.189042 -2.233310 21 1 0 -4.008289 -0.759724 -1.402953 22 1 0 -2.878447 -0.562010 -2.783520 23 6 0 -1.959849 2.383430 0.475554 24 6 0 -3.101382 3.280060 0.990329 25 6 0 -3.496752 2.263127 2.557346 26 6 0 -3.300469 0.760211 2.725686 27 1 0 -4.311939 0.320537 2.838116 28 8 0 -2.546948 0.465647 3.914501 29 8 0 -3.742139 3.120295 3.470103 30 1 0 -2.724267 4.281016 1.198675 31 1 0 -3.890740 3.319976 0.239108 32 1 0 -0.959510 2.465251 0.936462 33 1 0 -1.836436 2.852185 -0.528808 34 1 0 -3.400681 0.972162 -0.206499 35 8 0 -0.153612 0.426952 5.651888 36 6 0 -0.772963 -0.615106 6.389445 37 1 0 -0.279981 -1.585581 6.177079 38 1 0 -0.654503 -0.376803 7.462655 39 1 0 -1.854241 -0.680260 6.158154 40 1 0 2.000456 0.125010 4.216044 41 1 0 2.143963 -0.070596 1.780544 42 1 0 0.628334 0.850093 -0.351857 43 1 0 0.518936 -0.908773 -0.413358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517646 0.000000 3 C 2.561638 1.373031 0.000000 4 C 3.806782 2.382293 1.372003 0.000000 5 C 4.325378 2.813143 2.412792 1.375791 0.000000 6 C 3.764870 2.403361 2.729620 2.334633 1.371803 7 C 2.482683 1.358423 2.314907 2.661056 2.362865 8 C 2.972376 2.540788 3.745705 4.149640 3.644026 9 C 2.585470 2.871332 4.188645 4.911271 4.690209 10 C 1.561105 2.593506 3.898033 4.959714 5.122023 11 H 2.161311 3.441262 4.635897 5.778183 6.037262 12 N 2.479190 3.391600 4.654149 5.676494 5.781924 13 C 2.962809 3.242168 4.400216 5.176729 5.104173 14 H 2.660019 2.722222 3.653837 4.448004 4.565457 15 H 3.970170 4.286840 5.357794 6.087748 5.986533 16 C 3.533506 3.319945 4.493855 4.942383 4.475574 17 H 4.207869 3.663100 4.601398 4.795726 4.183160 18 H 4.366509 4.322325 5.547875 5.980029 5.411776 19 C 3.796852 4.739336 6.051485 7.025605 6.994319 20 H 4.559294 5.468779 6.718256 7.682671 7.664896 21 H 4.310772 5.020115 6.379840 7.203183 6.965464 22 H 4.029851 5.197233 6.486182 7.560954 7.634753 23 C 3.135821 3.267422 4.319971 4.934638 4.750593 24 C 4.636534 4.562116 5.532834 5.873615 5.391114 25 C 4.908812 4.321020 5.190925 5.169138 4.303544 26 C 4.369337 3.626592 4.550200 4.515925 3.582388 27 H 5.191651 4.550519 5.511925 5.449105 4.435759 28 O 4.718372 3.562579 4.086217 3.651829 2.465103 29 O 6.004203 5.278339 5.941188 5.687237 4.703157 30 H 5.229287 5.100372 5.886093 6.148245 5.721005 31 H 5.131264 5.286880 6.379838 6.818903 6.337208 32 H 2.823457 2.717121 3.519307 4.119027 4.116460 33 H 3.439167 3.964055 4.997070 5.771905 5.748101 34 H 3.549815 3.945191 5.278365 5.957212 5.615286 35 O 5.695700 4.185515 3.661470 2.390822 1.374245 36 C 6.490090 4.998303 4.596956 3.400096 2.354133 37 H 6.406066 4.952799 4.458057 3.344573 2.623795 38 H 7.525798 6.019770 5.519752 4.234738 3.272418 39 H 6.491970 5.073950 4.970713 3.949697 2.704909 40 H 4.688260 3.368312 2.131291 1.096977 2.126609 41 H 2.798720 2.141583 1.097399 2.140393 3.396090 42 H 1.108639 2.121808 2.803495 4.073288 4.744317 43 H 1.107154 2.166398 2.893875 4.201833 4.883872 6 7 8 9 10 6 C 0.000000 7 C 1.357353 0.000000 8 C 2.342125 1.499663 0.000000 9 C 3.527690 2.434719 1.533229 0.000000 10 C 4.183093 2.845372 2.468951 1.556508 0.000000 11 H 5.148350 3.832221 3.437036 2.177608 1.109153 12 N 4.798601 3.521165 2.939046 2.517867 1.470872 13 C 4.122010 3.064190 2.552947 2.946551 2.421427 14 H 3.832747 2.831875 2.894910 3.452196 2.751669 15 H 5.031425 4.092704 3.509814 3.925678 3.381141 16 C 3.265589 2.511326 1.543349 2.526880 2.882118 17 H 3.094246 2.746347 2.188268 3.490241 3.853790 18 H 4.123726 3.457120 2.173560 2.829060 3.383418 19 C 5.875135 4.667833 3.708188 3.067592 2.448178 20 H 6.579729 5.418487 4.505176 4.092240 3.393874 21 H 5.725949 4.653547 3.421105 2.860984 2.841774 22 H 6.554348 5.286307 4.397629 3.410361 2.668082 23 C 3.782028 2.959615 2.560265 1.535200 2.586709 24 C 4.358469 3.916438 3.257614 2.568570 3.941424 25 C 3.165963 3.217869 2.562356 2.891025 4.391959 26 C 2.254342 2.318024 1.554698 2.648142 3.931930 27 H 3.134507 3.239004 2.223313 3.284926 4.551469 28 O 1.372968 2.265594 2.394267 3.701798 4.729455 29 O 3.803213 4.190419 3.767100 4.128032 5.611030 30 H 4.879706 4.575997 4.176521 3.502543 4.738071 31 H 5.209508 4.651045 3.716642 2.824797 4.142192 32 H 3.414135 2.678401 2.875338 2.210364 2.869413 33 H 4.845684 3.917984 3.493082 2.146697 2.761441 34 H 4.357493 3.387442 2.138370 1.108898 2.209235 35 O 2.410195 3.637895 4.746641 5.872051 6.447019 36 C 3.039344 4.296313 5.200707 6.537938 7.121173 37 H 3.374896 4.432458 5.419530 6.778809 7.142486 38 H 4.041629 5.337655 6.223220 7.536798 8.177481 39 H 2.865389 4.124123 4.729093 6.151081 6.884119 40 H 3.329635 3.757831 5.245567 5.973195 5.954588 41 H 3.826144 3.321740 4.668077 4.888818 4.319309 42 H 4.341435 3.176589 3.741607 3.076645 2.186579 43 H 4.460493 3.234948 3.755154 3.501538 2.205023 11 12 13 14 15 11 H 0.000000 12 N 2.085964 0.000000 13 C 3.358996 1.461423 0.000000 14 H 3.729358 2.102645 1.107828 0.000000 15 H 4.183505 2.110762 1.107927 1.753972 0.000000 16 C 3.895963 2.512900 1.537530 2.166931 2.184131 17 H 4.915962 3.447789 2.176152 2.431820 2.549638 18 H 4.227145 2.878287 2.178793 3.077260 2.468821 19 C 2.602531 1.458999 2.420879 3.351006 2.584634 20 H 3.581597 2.106920 2.693294 3.582460 2.383075 21 H 3.090018 2.164291 2.735924 3.797881 2.918806 22 H 2.335932 2.113740 3.381162 4.186257 3.620386 23 C 2.778659 3.884921 4.407780 4.735775 5.431150 24 C 4.103465 5.050205 5.431685 5.895549 6.367212 25 C 4.980532 5.217306 5.063987 5.449097 5.936693 26 C 4.787225 4.438659 3.924373 4.252413 4.730269 27 H 5.397589 4.776873 4.130114 4.622175 4.723560 28 O 5.676474 5.236595 4.490213 4.488087 5.285955 29 O 6.151935 6.486694 6.290956 6.614750 7.150162 30 H 4.789609 5.968377 6.396139 6.767381 7.372211 31 H 4.145961 5.089283 5.602174 6.234938 6.429780 32 H 3.129580 4.266598 4.695363 4.767384 5.784526 33 H 2.488360 4.087973 4.925876 5.309210 5.897535 34 H 2.559160 2.749678 3.251445 4.026023 4.024203 35 O 7.359138 7.084087 6.312519 5.795025 7.124228 36 C 8.125495 7.511457 6.507595 6.003929 7.147718 37 H 8.177824 7.382420 6.293754 5.657181 6.841995 38 H 9.161360 8.607001 7.607744 7.107072 8.234052 39 H 7.912760 7.186970 6.124629 5.786785 6.707815 40 H 6.715987 6.671178 6.176622 5.368234 7.046185 41 H 4.883734 5.064554 4.988028 4.165878 5.894655 42 H 2.298127 3.345726 4.035366 3.760389 5.031268 43 H 2.688614 2.535513 2.964296 2.436692 3.779290 16 17 18 19 20 16 C 0.000000 17 H 1.108714 0.000000 18 H 1.108716 1.774387 0.000000 19 C 3.136047 4.130274 2.956368 0.000000 20 H 3.607505 4.433542 3.360880 1.106911 0.000000 21 H 2.881026 3.886326 2.359784 1.108251 1.785661 22 H 4.103315 5.145019 3.938224 1.106511 1.776654 23 C 3.913625 4.737572 4.222535 4.410361 5.489147 24 C 4.590315 5.319547 4.629661 5.293737 6.352679 25 C 3.826874 4.209718 3.920672 5.624422 6.542097 26 C 2.551135 2.732467 2.817137 4.998855 5.769817 27 H 2.610486 2.648489 2.498340 5.096469 5.742461 28 O 3.233198 2.976225 3.784192 6.047240 6.742454 29 O 5.000415 5.235280 5.073952 6.887908 7.802913 30 H 5.591556 6.270267 5.696559 6.269393 7.349192 31 H 4.810170 5.638792 4.617049 5.025986 6.064100 32 H 4.307535 4.994257 4.845787 5.069316 6.110885 33 H 4.672638 5.603448 4.884774 4.423431 5.527995 34 H 2.726857 3.755973 2.570714 2.734079 3.755764 35 O 5.532436 5.077079 6.380650 8.243805 8.895375 36 C 5.652900 4.948168 6.433050 8.609461 9.131401 37 H 5.646954 4.863546 6.505334 8.547486 8.967673 38 H 6.713455 5.990839 7.447191 9.690892 10.221047 39 H 5.083992 4.325198 5.731344 8.150372 8.653297 40 H 6.006792 5.796779 7.054451 8.051666 8.682958 41 H 5.339237 5.507385 6.390448 6.486260 7.113013 42 H 4.531919 5.235635 5.301358 4.502972 5.335507 43 H 3.933716 4.510323 4.792614 3.910200 4.448371 21 22 23 24 25 21 H 0.000000 22 H 1.794881 0.000000 23 C 4.195749 4.487873 0.000000 24 C 4.782273 5.390097 1.540142 0.000000 25 C 5.008320 6.073594 2.590444 1.909453 0.000000 26 C 4.456105 5.681348 3.081428 3.066063 1.524999 27 H 4.387008 5.868269 3.920403 3.693040 2.125328 28 O 5.649103 6.784501 3.981071 4.096229 2.444367 29 O 6.234746 7.308429 3.561860 2.566197 1.275961 30 H 5.816033 6.271886 2.169809 1.089742 2.552371 31 H 4.399333 5.023030 2.159019 1.090419 2.578058 32 H 5.016810 5.165742 1.104449 2.292255 3.017568 33 H 4.304296 4.222114 1.115215 2.022608 3.553587 34 H 2.190917 3.044248 2.129055 2.616940 3.051993 35 O 8.126348 8.919579 5.821059 6.209646 4.911651 36 C 8.438585 9.411650 6.736024 7.052964 5.512552 37 H 8.487592 9.385737 7.147194 7.650957 6.185680 38 H 9.486491 10.486388 7.625116 7.826293 6.253772 39 H 7.862353 9.000918 6.456725 6.629171 4.932260 40 H 8.274110 8.559765 5.897096 6.810897 6.127162 41 H 6.961304 6.804173 4.956462 6.274152 6.153645 42 H 5.019421 4.494945 3.120004 4.649407 5.241799 43 H 4.636515 4.156936 4.215820 5.711686 5.917075 26 27 28 29 30 26 C 0.000000 27 H 1.108614 0.000000 28 O 1.437999 2.072403 0.000000 29 O 2.513808 2.926214 2.945018 0.000000 30 H 3.880702 4.570981 4.686598 2.746402 0.000000 31 H 3.617166 3.991101 4.843705 3.240568 1.790259 32 H 3.404200 4.410768 3.922638 3.819875 2.545609 33 H 4.136603 4.886055 5.093465 4.437890 2.411223 34 H 2.941543 3.244178 4.238875 4.271823 3.657946 35 O 4.310039 5.021984 2.957714 4.989170 6.425978 36 C 4.658638 5.100168 3.231161 5.593907 7.397547 37 H 5.151524 5.571234 3.803411 6.438908 8.073166 38 H 5.543718 5.937127 4.108585 6.140331 8.075683 39 H 3.993541 4.250239 2.612839 5.023346 7.068780 40 H 5.542964 6.463996 4.570103 6.519629 6.978532 41 H 5.587967 6.553634 5.181310 6.905259 6.555514 42 H 4.991477 5.904461 5.332169 6.233958 5.041361 43 H 5.217946 5.951524 5.478963 7.033592 6.328580 31 32 33 34 35 31 H 0.000000 32 H 3.131927 0.000000 33 H 2.242473 1.750923 0.000000 34 H 2.439458 3.081395 2.466827 0.000000 35 O 7.185673 5.199940 6.849427 6.720225 0.000000 36 C 7.939272 6.265655 7.811230 7.275356 1.418969 37 H 8.506560 6.658458 8.190558 7.551880 2.083767 38 H 8.736077 7.124710 8.699817 8.256944 2.043475 39 H 7.428615 6.161238 7.562668 6.755057 2.091498 40 H 7.792946 4.999378 6.683775 7.031987 2.606305 41 H 7.091519 4.095674 5.451545 5.981536 4.529206 42 H 5.183781 2.605715 3.180374 4.033484 6.069221 43 H 6.144369 3.923245 4.439134 4.352482 6.246895 36 37 38 39 40 36 C 0.000000 37 H 1.109032 0.000000 38 H 1.105713 1.803917 0.000000 39 H 1.107656 1.816111 1.798104 0.000000 40 H 3.600458 3.460082 4.223873 4.390779 0.000000 41 H 5.481507 5.244063 6.341258 5.959933 2.447552 42 H 7.039574 7.027414 8.013585 7.133401 4.824332 43 H 6.930611 6.673095 7.980697 6.990634 4.969403 41 42 43 41 H 0.000000 42 H 2.773434 0.000000 43 H 2.855952 1.763337 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424360 -1.667531 1.400175 2 6 0 -0.027947 -1.475498 1.003718 3 6 0 -1.085516 -2.156011 1.554776 4 6 0 -2.373964 -1.834864 1.209585 5 6 0 -2.679433 -0.831978 0.318681 6 6 0 -1.617109 -0.151643 -0.220257 7 6 0 -0.348578 -0.508433 0.105224 8 6 0 0.632355 0.363447 -0.620438 9 6 0 1.760299 0.679419 0.368852 10 6 0 2.425126 -0.684776 0.714822 11 1 0 3.243416 -0.501058 1.440680 12 7 0 3.027899 -1.331781 -0.460556 13 6 0 2.030629 -1.583596 -1.498727 14 1 0 1.349907 -2.388914 -1.159076 15 1 0 2.525553 -1.996131 -2.400041 16 6 0 1.194589 -0.347649 -1.869502 17 1 0 0.366381 -0.647702 -2.542767 18 1 0 1.817440 0.368578 -2.442500 19 6 0 4.189810 -0.619053 -0.980804 20 1 0 4.689209 -1.235405 -1.752791 21 1 0 3.953786 0.361480 -1.440225 22 1 0 4.930040 -0.455367 -0.174805 23 6 0 1.279930 1.458494 1.601381 24 6 0 1.028903 2.951377 1.317969 25 6 0 -0.256596 2.703237 -0.071970 26 6 0 -0.330328 1.515175 -1.025225 27 1 0 -0.107697 1.908556 -2.037505 28 8 0 -1.650944 0.946429 -1.043747 29 8 0 -1.138753 3.606807 0.110888 30 1 0 0.627680 3.437346 2.207008 31 1 0 1.966514 3.420725 1.018616 32 1 0 0.547578 0.892999 2.204443 33 1 0 2.158270 1.575579 2.278518 34 1 0 2.474969 1.344565 -0.156964 35 8 0 -3.986215 -0.489750 0.066195 36 6 0 -4.414343 -0.712996 -1.268099 37 1 0 -4.260022 -1.773963 -1.551801 38 1 0 -5.494408 -0.480446 -1.312594 39 1 0 -3.879541 -0.049479 -1.975654 40 1 0 -3.201521 -2.373601 1.687362 41 1 0 -0.900702 -2.936783 2.303458 42 1 0 1.477572 -1.523325 2.498106 43 1 0 1.734458 -2.715798 1.224773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4419832 0.2713533 0.2196316 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1968.9778419174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 2.47D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014211 0.001480 -0.004408 Ang= -1.71 deg. 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) = -978.864903841 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.008944797 0.005453003 -0.000269797 2 6 0.001427031 -0.004344097 -0.025294888 3 6 0.030719868 0.000077145 -0.013857945 4 6 0.032791583 -0.002040929 0.017716746 5 6 -0.007163447 0.003671139 0.026914915 6 6 -0.013465516 0.003686982 0.007980617 7 6 -0.020076094 -0.006467407 -0.015988243 8 6 0.001437459 0.000193234 0.005797712 9 6 -0.010774003 0.005160464 0.001723792 10 6 0.005606580 0.002184232 -0.007316311 11 1 -0.002464271 -0.004896399 0.005855621 12 7 -0.002855680 -0.001832346 -0.004336776 13 6 0.004822061 -0.011522163 0.006519213 14 1 -0.005016183 0.003459454 -0.003179619 15 1 0.001482159 0.007853001 -0.000463655 16 6 -0.009609605 -0.007391667 0.002713834 17 1 0.000221341 0.004178419 -0.005381266 18 1 0.005083889 0.000649197 0.001961408 19 6 -0.002829902 -0.002815097 -0.007703639 20 1 0.002151651 0.005640500 0.003409885 21 1 0.001197676 -0.000632385 -0.004002298 22 1 -0.000528322 -0.002289918 0.006693283 23 6 -0.001244433 0.021380735 -0.046887634 24 6 0.016009592 -0.074761061 0.041358863 25 6 -0.012628531 0.150142128 0.023543034 26 6 -0.011002385 0.000400670 -0.012337926 27 1 0.007279631 0.002826232 0.000956121 28 8 -0.006737806 0.001810281 0.010266244 29 8 0.013595173 -0.084743705 -0.045195045 30 1 -0.008117457 -0.000743349 0.016639567 31 1 -0.006682042 -0.003995395 0.005763720 32 1 -0.012862634 0.002835613 0.008376793 33 1 0.012664776 -0.011467096 -0.000557178 34 1 0.007904073 -0.001509196 -0.004196114 35 8 0.006401900 0.003793731 0.000858867 36 6 -0.005815729 -0.006575725 0.005627772 37 1 -0.004455082 0.004647471 0.001993100 38 1 0.000167815 -0.000300669 -0.008554801 39 1 0.006465424 -0.001361017 0.001247372 40 1 -0.007028240 -0.000644460 -0.001183349 41 1 -0.004655271 0.000046690 0.003761541 42 1 -0.003944704 -0.004982538 -0.000099217 43 1 -0.006417143 0.005226298 -0.000874317 ------------------------------------------------------------------- Cartesian Forces: Max 0.150142128 RMS 0.019901857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091873342 RMS 0.009393744 Search for a local minimum. Step number 2 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.09D-02 DEPred=-5.80D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0060D+00 Trust test= 1.05D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.566 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88066. Iteration 1 RMS(Cart)= 0.06120151 RMS(Int)= 0.00498789 Iteration 2 RMS(Cart)= 0.00720364 RMS(Int)= 0.00175599 Iteration 3 RMS(Cart)= 0.00004183 RMS(Int)= 0.00175575 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00175575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86794 0.00323 0.02089 0.00000 0.02131 2.88924 R2 2.95006 0.00382 0.01535 0.00000 0.01561 2.96567 R3 2.09502 -0.00603 -0.02412 0.00000 -0.02412 2.07091 R4 2.09222 -0.00692 -0.02858 0.00000 -0.02858 2.06364 R5 2.59465 0.03251 0.10768 0.00000 0.10773 2.70238 R6 2.56705 0.02434 0.08099 0.00000 0.08093 2.64797 R7 2.59271 0.02912 0.09581 0.00000 0.09603 2.68873 R8 2.07378 -0.00583 -0.02045 0.00000 -0.02045 2.05334 R9 2.59987 0.02867 0.09257 0.00000 0.09273 2.69260 R10 2.07299 -0.00658 -0.02364 0.00000 -0.02364 2.04935 R11 2.59233 0.02613 0.08956 0.00000 0.08950 2.68183 R12 2.59695 0.00111 0.01043 0.00000 0.01043 2.60738 R13 2.56503 0.02438 0.08045 0.00000 0.08068 2.64570 R14 2.59453 0.00728 0.02836 0.00000 0.02888 2.62341 R15 2.83395 0.00230 0.01768 0.00000 0.01721 2.85116 R16 2.89738 0.00150 0.01762 0.00000 0.01775 2.91513 R17 2.91651 0.00388 0.01624 0.00000 0.01627 2.93278 R18 2.93795 0.00856 0.03991 0.00000 0.03645 2.97440 R19 2.94137 0.00349 0.01468 0.00000 0.01522 2.95659 R20 2.90111 -0.00659 -0.02739 0.00000 -0.02608 2.87503 R21 2.09551 -0.00556 -0.02187 0.00000 -0.02187 2.07365 R22 2.09599 -0.00776 -0.03094 0.00000 -0.03094 2.06506 R23 2.77955 0.00315 0.01294 0.00000 0.01294 2.79249 R24 2.76169 0.00466 0.01349 0.00000 0.01289 2.77458 R25 2.75711 0.00097 0.00504 0.00000 0.00504 2.76214 R26 2.09349 -0.00657 -0.02575 0.00000 -0.02575 2.06774 R27 2.09368 -0.00735 -0.02981 0.00000 -0.02981 2.06387 R28 2.90551 0.00237 0.01086 0.00000 0.01042 2.91593 R29 2.09517 -0.00679 -0.02709 0.00000 -0.02709 2.06808 R30 2.09517 -0.00540 -0.02167 0.00000 -0.02167 2.07350 R31 2.09176 -0.00676 -0.02742 0.00000 -0.02742 2.06434 R32 2.09429 -0.00295 -0.01341 0.00000 -0.01341 2.08088 R33 2.09100 -0.00680 -0.02813 0.00000 -0.02813 2.06287 R34 2.91045 -0.00184 0.00884 0.00000 0.01262 2.92307 R35 2.08711 -0.00795 -0.03384 0.00000 -0.03384 2.05327 R36 2.10745 -0.00292 -0.00499 0.00000 -0.00499 2.10246 R37 3.60834 -0.05436 -0.26475 0.00000 -0.26454 3.34381 R38 2.05931 -0.00031 -0.00092 0.00000 -0.00092 2.05839 R39 2.06059 0.00072 0.00149 0.00000 0.00149 2.06208 R40 2.88183 0.00529 -0.00181 0.00000 -0.00435 2.87748 R41 2.41122 -0.09187 -0.20511 0.00000 -0.20511 2.20611 R42 2.09498 -0.00766 -0.03105 0.00000 -0.03105 2.06393 R43 2.71742 0.00835 0.02333 0.00000 0.02314 2.74056 R44 2.68146 0.00440 0.01247 0.00000 0.01247 2.69393 R45 2.09577 -0.00642 -0.02542 0.00000 -0.02542 2.07035 R46 2.08949 -0.00835 -0.03449 0.00000 -0.03449 2.05501 R47 2.09317 -0.00650 -0.02620 0.00000 -0.02620 2.06696 A1 2.00327 0.00400 0.01938 0.00000 0.01947 2.02274 A2 1.86312 -0.00003 0.00546 0.00000 0.00566 1.86879 A3 1.92457 0.00175 0.00938 0.00000 0.00938 1.93396 A4 1.89877 -0.00168 -0.00673 0.00000 -0.00704 1.89173 A5 1.92510 -0.00514 -0.03035 0.00000 -0.03048 1.89462 A6 1.84067 0.00100 0.00279 0.00000 0.00239 1.84306 A7 2.17673 0.00612 0.02345 0.00000 0.02363 2.20036 A8 2.08143 -0.00674 -0.02744 0.00000 -0.02745 2.05399 A9 2.02250 0.00058 0.00378 0.00000 0.00361 2.02611 A10 2.10174 -0.00094 -0.00072 0.00000 -0.00058 2.10116 A11 2.09061 0.00187 0.00781 0.00000 0.00773 2.09834 A12 2.09017 -0.00092 -0.00694 0.00000 -0.00702 2.08315 A13 2.14368 -0.00191 -0.01055 0.00000 -0.01030 2.13338 A14 2.07592 0.00375 0.02070 0.00000 0.02056 2.09649 A15 2.06296 -0.00187 -0.01030 0.00000 -0.01042 2.05254 A16 2.03083 0.00062 0.00513 0.00000 0.00511 2.03595 A17 2.10788 -0.00280 -0.01321 0.00000 -0.01322 2.09466 A18 2.14206 0.00220 0.00825 0.00000 0.00827 2.15033 A19 2.09342 0.00199 0.00704 0.00000 0.00661 2.10003 A20 2.23090 0.00177 0.00406 0.00000 0.00421 2.23511 A21 1.95744 -0.00370 -0.01067 0.00000 -0.01047 1.94698 A22 2.17283 -0.00041 -0.00501 0.00000 -0.00486 2.16797 A23 2.18898 0.00096 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Maximum Force 0.091873 0.000450 NO RMS Force 0.009394 0.000300 NO Maximum Displacement 0.338968 0.001800 NO RMS Displacement 0.062434 0.001200 NO Predicted change in Energy=-5.510027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016967 -0.019399 -0.070672 2 6 0 0.064704 -0.017695 1.457502 3 6 0 1.246174 -0.034566 2.263020 4 6 0 1.154655 0.088244 3.677570 5 6 0 -0.092521 0.250663 4.347203 6 6 0 -1.254133 0.275236 3.532291 7 6 0 -1.149216 0.104746 2.146632 8 6 0 -2.520112 0.148725 1.518064 9 6 0 -2.386155 0.934538 0.197370 10 6 0 -1.408702 0.118759 -0.711995 11 1 0 -1.278122 0.656591 -1.654256 12 7 0 -1.945857 -1.214628 -1.054339 13 6 0 -2.200394 -2.001055 0.159124 14 1 0 -1.241552 -2.279464 0.606766 15 1 0 -2.667818 -2.946151 -0.125657 16 6 0 -3.052893 -1.278817 1.223364 17 1 0 -3.071276 -1.866574 2.146332 18 1 0 -4.093754 -1.207046 0.883645 19 6 0 -3.100161 -1.172738 -1.950045 20 1 0 -3.327346 -2.188005 -2.283160 21 1 0 -4.026335 -0.753872 -1.526616 22 1 0 -2.846743 -0.588970 -2.836971 23 6 0 -1.960338 2.374678 0.440970 24 6 0 -3.114229 3.174337 1.090381 25 6 0 -3.510253 2.314596 2.585380 26 6 0 -3.308302 0.810423 2.709007 27 1 0 -4.308717 0.386210 2.818926 28 8 0 -2.566007 0.513387 3.918955 29 8 0 -3.742142 2.978688 3.517090 30 1 0 -2.791926 4.174260 1.378049 31 1 0 -3.951709 3.206137 0.391563 32 1 0 -0.991380 2.493530 0.918011 33 1 0 -1.804733 2.808164 -0.571797 34 1 0 -3.381525 0.981245 -0.262177 35 8 0 -0.121870 0.456921 5.711150 36 6 0 -0.775419 -0.564026 6.461334 37 1 0 -0.326928 -1.547098 6.280447 38 1 0 -0.643747 -0.303612 7.508914 39 1 0 -1.846180 -0.610334 6.242927 40 1 0 2.054893 0.100480 4.282128 41 1 0 2.224932 -0.108767 1.796995 42 1 0 0.632742 0.820096 -0.412749 43 1 0 0.493409 -0.916020 -0.472669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528920 0.000000 3 C 2.637669 1.430040 0.000000 4 C 3.918576 2.475463 1.422817 0.000000 5 C 4.427475 2.906391 2.493447 1.424864 0.000000 6 C 3.831951 2.475861 2.821092 2.420399 1.419165 7 C 2.508353 1.401248 2.402259 2.766201 2.445487 8 C 2.998186 2.590876 3.843627 4.262750 3.729292 9 C 2.599392 2.915715 4.289509 5.036402 4.790570 10 C 1.569368 2.626073 3.990312 5.083307 5.229265 11 H 2.154520 3.455558 4.711138 5.888106 6.130900 12 N 2.499771 3.432834 4.752524 5.805309 5.895641 13 C 2.982693 3.278745 4.491357 5.291595 5.201285 14 H 2.674077 2.746935 3.737850 4.558254 4.659687 15 H 3.972024 4.306846 5.431615 6.187358 6.071100 16 C 3.561560 3.371151 4.594674 5.059194 4.567437 17 H 4.226631 3.705025 4.691508 4.901479 4.266088 18 H 4.383977 4.363100 5.638459 6.085195 5.489173 19 C 3.818209 4.791854 6.159219 7.166839 7.122310 20 H 4.558770 5.496253 6.798687 7.797432 7.770000 21 H 4.359761 5.116983 6.532847 7.391574 7.140429 22 H 4.022146 5.219710 6.562716 7.675223 7.739708 23 C 3.146922 3.295085 4.405229 5.040491 4.822742 24 C 4.620864 4.519897 5.539428 5.868636 5.318410 25 C 4.994339 4.414976 5.314704 5.283076 4.364027 26 C 4.412781 3.691777 4.653619 4.623597 3.652159 27 H 5.217838 4.598198 5.598473 5.538456 4.486682 28 O 4.782545 3.641626 4.192267 3.752645 2.523996 29 O 5.999288 5.264247 5.961182 5.688501 4.631516 30 H 5.251233 5.073375 5.899461 6.128526 5.612244 31 H 5.134991 5.259363 6.404881 6.825984 6.266997 32 H 2.882546 2.777160 3.634140 4.243352 4.194969 33 H 3.400710 3.949472 5.042354 5.849193 5.802503 34 H 3.547916 3.978903 5.368807 6.074206 5.709438 35 O 5.803070 4.284109 3.742019 2.429174 1.379766 36 C 6.602394 5.103197 4.689671 3.449636 2.366352 37 H 6.541318 5.074766 4.571885 3.412390 2.650345 38 H 7.613635 6.099446 5.582436 4.250530 3.256914 39 H 6.609240 5.186809 5.072852 4.009250 2.722206 40 H 4.807742 3.457359 2.179234 1.084467 2.153642 41 H 2.893316 2.188638 1.086578 2.172755 3.464583 42 H 1.095877 2.126594 2.875150 4.187924 4.848443 43 H 1.092029 2.171712 2.971130 4.320911 4.993559 6 7 8 9 10 6 C 0.000000 7 C 1.400044 0.000000 8 C 2.382397 1.508770 0.000000 9 C 3.582995 2.453201 1.542622 0.000000 10 C 4.249981 2.870414 2.491845 1.564561 0.000000 11 H 5.200604 3.842903 3.444428 2.175663 1.092781 12 N 4.871894 3.552689 2.967450 2.525777 1.477720 13 C 4.177938 3.080513 2.563297 2.941713 2.424714 14 H 3.883986 2.839748 2.891588 3.436209 2.741996 15 H 5.075079 4.096026 3.507406 3.904283 3.364943 16 C 3.313874 2.527975 1.551960 2.529060 2.898655 17 H 3.132131 2.753256 2.181727 3.480528 3.856907 18 H 4.156433 3.462115 2.171855 2.823695 3.393130 19 C 5.963259 4.713907 3.756395 3.092217 2.462066 20 H 6.647198 5.442795 4.534450 4.097456 3.386875 21 H 5.859753 4.744237 3.514750 2.917712 2.876994 22 H 6.621990 5.310286 4.429132 3.426433 2.661648 23 C 3.802979 2.952929 2.535418 1.521402 2.592836 24 C 4.222282 3.794645 3.112911 2.518782 3.936234 25 C 3.185233 3.263500 2.609701 2.978381 4.484517 26 C 2.276803 2.340064 1.573987 2.678448 3.973680 27 H 3.138740 3.242475 2.224353 3.296887 4.577009 28 O 1.388250 2.305518 2.428860 3.749655 4.789653 29 O 3.674108 4.106210 3.673983 4.127686 5.613314 30 H 4.712532 4.455351 4.037130 3.471952 4.767460 31 H 5.072600 4.533526 3.558967 2.765653 4.149292 32 H 3.438652 2.690857 2.862725 2.212505 2.910432 33 H 4.854113 3.889476 3.457152 2.107164 2.722020 34 H 4.407066 3.399090 2.145782 1.097327 2.199602 35 O 2.462206 3.726293 4.840302 5.979706 6.559503 36 C 3.084287 4.382195 5.290358 6.639083 7.233526 37 H 3.425343 4.526939 5.510550 6.884967 7.269083 38 H 4.064624 5.401511 6.294095 7.617590 8.267218 39 H 2.912439 4.216246 4.832669 6.263144 7.006704 40 H 3.397418 3.850542 5.345376 6.091290 6.077671 41 H 3.906738 3.398928 4.760205 4.990933 4.421549 42 H 4.406871 3.199614 3.757561 3.082058 2.179200 43 H 4.529095 3.255905 3.765370 3.487894 2.178548 11 12 13 14 15 11 H 0.000000 12 N 2.075387 0.000000 13 C 3.346941 1.468247 0.000000 14 H 3.705938 2.095040 1.094200 0.000000 15 H 4.153026 2.093287 1.092151 1.736419 0.000000 16 C 3.895680 2.533295 1.543046 2.159270 2.179024 17 H 4.901656 3.454836 2.173825 2.426650 2.547587 18 H 4.223964 2.892974 2.177199 3.059706 2.465049 19 C 2.598800 1.461664 2.438090 3.349112 2.580756 20 H 3.561821 2.089492 2.696242 3.565189 2.380037 21 H 3.091662 2.182597 2.780512 3.825411 2.935019 22 H 2.326115 2.093041 3.374661 4.158573 3.597156 23 C 2.794139 3.888351 4.391367 4.712237 5.397482 24 C 4.152513 5.022741 5.337323 5.786601 6.256069 25 C 5.070099 5.305686 5.121259 5.492477 5.977866 26 C 4.814911 4.485517 3.953957 4.270630 4.749462 27 H 5.409895 4.811233 4.149531 4.626767 4.740016 28 O 5.721873 5.301346 4.537887 4.530429 5.323312 29 O 6.181129 6.458212 6.200868 6.509309 7.037577 30 H 4.884718 5.972642 6.322199 6.681997 7.278515 31 H 4.222988 5.065297 5.498725 6.122343 6.306072 32 H 3.173818 4.307160 4.715816 4.789669 5.787039 33 H 2.465421 4.054086 4.880510 5.252631 5.835760 34 H 2.543145 2.740533 3.235224 3.995844 3.994052 35 O 7.458284 7.203669 6.417702 5.898833 7.220185 36 C 8.222252 7.634039 6.619174 6.118495 7.255629 37 H 8.289785 7.518681 6.417675 5.793406 6.962420 38 H 9.235156 8.709463 7.702199 7.204235 8.328659 39 H 8.018310 7.322923 6.250779 5.909135 6.833008 40 H 6.830732 6.798043 6.286738 5.480782 7.142446 41 H 4.976776 5.171898 5.083984 4.259705 5.973806 42 H 2.284617 3.346776 4.038884 3.762932 5.016048 43 H 2.647183 2.525377 2.972043 2.456471 3.772958 16 17 18 19 20 16 C 0.000000 17 H 1.094379 0.000000 18 H 1.097247 1.753516 0.000000 19 C 3.175534 4.154822 3.003032 0.000000 20 H 3.632858 4.448515 3.402692 1.092404 0.000000 21 H 2.964042 3.954843 2.453420 1.101154 1.765696 22 H 4.123677 5.149368 3.972409 1.091624 1.759147 23 C 3.892794 4.704324 4.192394 4.427223 5.487046 24 C 4.455561 5.150501 4.494299 5.304851 6.338841 25 C 3.869998 4.227014 3.954534 5.735831 6.633970 26 C 2.576295 2.745743 2.831796 5.067842 5.823458 27 H 2.625876 2.656818 2.515947 5.160815 5.798358 28 O 3.273417 3.010267 3.808807 6.129722 6.807597 29 O 4.884935 5.079922 4.957725 6.894639 7.778796 30 H 5.461509 6.095898 5.558565 6.305680 7.359996 31 H 4.649148 5.439373 4.442804 5.038136 6.053160 32 H 4.309719 4.984501 4.829096 5.110208 6.133596 33 H 4.635075 5.553875 4.845600 4.407412 5.496255 34 H 2.724465 3.742625 2.570758 2.750947 3.759183 35 O 5.634173 5.177409 6.469116 8.379733 9.009978 36 C 5.756227 5.058344 6.521920 8.747929 9.252882 37 H 5.751256 4.972366 6.590151 8.693214 9.096628 38 H 6.801702 6.090405 7.524157 9.811282 10.326536 39 H 5.205674 4.456579 5.842052 8.307440 8.796423 40 H 6.111299 5.891395 7.145990 8.187530 8.792535 41 H 5.436315 5.591220 6.478135 6.597648 7.197131 42 H 4.546010 5.242789 5.303745 4.502136 5.313135 43 H 3.947710 4.524345 4.792322 3.893878 4.415200 21 22 23 24 25 21 H 0.000000 22 H 1.770779 0.000000 23 C 4.234095 4.507086 0.000000 24 C 4.807435 5.445927 1.546820 0.000000 25 C 5.156583 6.186504 2.646571 1.769466 0.000000 26 C 4.571990 5.738398 3.067229 2.871533 1.522696 27 H 4.501473 5.922627 3.888902 3.491177 2.100181 28 O 5.778645 6.851024 3.990942 3.921993 2.431949 29 O 6.281062 7.341936 3.605852 2.514253 1.167422 30 H 5.852122 6.360641 2.192749 1.089256 2.330663 31 H 4.400756 5.103648 2.158546 1.091206 2.408851 32 H 5.072748 5.200391 1.086542 2.236000 3.026030 33 H 4.305263 4.213943 1.112573 2.147486 3.622178 34 H 2.241700 3.062863 2.110886 2.590466 3.146899 35 O 8.312408 9.032674 5.901911 6.139224 4.970165 36 C 8.626230 9.526252 6.803294 6.949283 5.548766 37 H 8.675543 9.507618 7.221347 7.549688 6.220913 38 H 9.658439 10.581680 7.672189 7.706943 6.270013 39 H 8.070903 9.134885 6.525798 6.517700 4.970111 40 H 8.452973 8.670810 6.004045 6.808500 6.225119 41 H 7.109212 6.886663 5.052009 6.307513 6.275873 42 H 5.042328 4.468684 3.141596 4.673505 5.327919 43 H 4.643833 4.105302 4.205271 5.673552 5.984802 26 27 28 29 30 26 C 0.000000 27 H 1.092185 0.000000 28 O 1.450243 2.064770 0.000000 29 O 2.354270 2.743972 2.760887 0.000000 30 H 3.654243 4.327366 4.461976 2.628269 0.000000 31 H 3.394697 3.737851 4.649039 3.140792 1.804304 32 H 3.377669 4.365661 3.925058 3.815400 2.505684 33 H 4.124968 4.861357 5.100234 4.527872 2.577337 34 H 2.976991 3.272147 4.285536 4.289835 3.637762 35 O 4.392172 5.089170 3.031330 4.927431 6.302664 36 C 4.731233 5.162779 3.291006 5.479127 7.235845 37 H 5.215523 5.619115 3.851717 6.307342 7.927400 38 H 5.601788 5.991982 4.153358 6.025629 7.890090 39 H 4.079821 4.333702 2.679878 4.889370 6.888673 40 H 5.634056 6.535911 4.653504 6.517283 6.965703 41 H 5.682725 6.631585 5.276636 6.935205 6.609743 42 H 5.027652 5.920304 5.393489 6.264405 5.117199 43 H 5.249446 5.965804 5.539819 7.001915 6.334787 31 32 33 34 35 31 H 0.000000 32 H 3.090065 0.000000 33 H 2.386619 1.726286 0.000000 34 H 2.388018 3.064741 2.433057 0.000000 35 O 7.108014 5.279963 6.916342 6.825020 0.000000 36 C 7.819532 6.334329 7.867406 7.374636 1.425566 37 H 8.391141 6.747140 8.252603 7.650426 2.093381 38 H 8.597537 7.168323 8.736643 8.338833 2.020575 39 H 7.296380 6.222490 7.624192 6.870720 2.096441 40 H 7.801338 5.130668 6.766746 7.140104 2.628202 41 H 7.149456 4.229566 5.509797 6.071299 4.598705 42 H 5.230421 2.684973 3.149444 4.020321 6.180896 43 H 6.123573 3.970343 4.377308 4.319610 6.364209 36 37 38 39 40 36 C 0.000000 37 H 1.095580 0.000000 38 H 1.087463 1.776446 0.000000 39 H 1.093789 1.785234 1.772751 0.000000 40 H 3.633342 3.518646 4.225884 4.423614 0.000000 41 H 5.564659 5.355570 6.394787 6.049118 2.499717 42 H 7.152044 7.164039 8.102153 7.244944 4.958047 43 H 7.057920 6.831969 8.085409 7.118030 5.106819 41 42 43 41 H 0.000000 42 H 2.877643 0.000000 43 H 2.966683 1.742728 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478125 -1.742741 1.327188 2 6 0 0.007010 -1.565839 0.950198 3 6 0 -1.091706 -2.319927 1.469034 4 6 0 -2.428146 -1.975991 1.122561 5 6 0 -2.733342 -0.872866 0.273909 6 6 0 -1.632069 -0.129196 -0.224266 7 6 0 -0.321890 -0.511148 0.088256 8 6 0 0.658448 0.422491 -0.577809 9 6 0 1.796998 0.676559 0.431564 10 6 0 2.476035 -0.707467 0.698461 11 1 0 3.280921 -0.566949 1.424121 12 7 0 3.095125 -1.270134 -0.519649 13 6 0 2.092820 -1.452265 -1.576986 14 1 0 1.425796 -2.272002 -1.293466 15 1 0 2.596188 -1.794251 -2.483882 16 6 0 1.240860 -0.200587 -1.874401 17 1 0 0.428124 -0.458642 -2.560355 18 1 0 1.849949 0.553212 -2.388939 19 6 0 4.269564 -0.531123 -0.979015 20 1 0 4.758921 -1.100855 -1.772288 21 1 0 4.081701 0.480033 -1.372476 22 1 0 4.982255 -0.440598 -0.157116 23 6 0 1.292065 1.378414 1.683404 24 6 0 0.912287 2.843209 1.362785 25 6 0 -0.310967 2.752334 0.087480 26 6 0 -0.326015 1.604118 -0.912510 27 1 0 -0.104503 2.054442 -1.882566 28 8 0 -1.657224 1.033059 -0.983062 29 8 0 -1.204873 3.498059 0.175234 30 1 0 0.441157 3.327579 2.217126 31 1 0 1.810920 3.373602 1.043610 32 1 0 0.551991 0.824627 2.254531 33 1 0 2.168234 1.420443 2.367787 34 1 0 2.510241 1.364026 -0.040452 35 8 0 -4.047860 -0.524250 0.040957 36 6 0 -4.471211 -0.640804 -1.315298 37 1 0 -4.320464 -1.655871 -1.698975 38 1 0 -5.535018 -0.415330 -1.322575 39 1 0 -3.956885 0.071264 -1.967065 40 1 0 -3.259200 -2.534843 1.538616 41 1 0 -0.914587 -3.141358 2.157897 42 1 0 1.542122 -1.665722 2.418481 43 1 0 1.822723 -2.749832 1.083165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4439545 0.2646450 0.2147762 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1956.8436325855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.44D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.024948 0.002586 -0.005615 Ang= -2.95 deg. 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) = -978.913271234 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001344686 0.004361065 0.006685951 2 6 0.000470525 -0.000733680 0.016085240 3 6 -0.018488698 0.004316339 0.007041418 4 6 -0.015377209 -0.000760760 -0.013812283 5 6 -0.003856144 0.000275385 -0.010972704 6 6 0.010802306 0.000197727 -0.005028192 7 6 0.011127596 -0.004365929 0.005290293 8 6 0.003053602 -0.001653267 0.009079487 9 6 -0.000443912 -0.005049213 0.009735710 10 6 0.001114121 -0.002685747 0.006554617 11 1 -0.001028580 0.000942529 -0.002382547 12 7 -0.001767582 0.002015258 0.003408095 13 6 0.000429860 -0.000607680 0.003133851 14 1 0.002314246 0.001517553 0.000088135 15 1 -0.002782811 -0.001184377 -0.001718045 16 6 -0.000737654 -0.000082766 -0.002235911 17 1 0.000775829 -0.001357096 0.001498979 18 1 -0.001382054 0.001396578 -0.000803011 19 6 0.003101595 -0.001195156 -0.000483439 20 1 -0.000135355 -0.002511173 -0.000251223 21 1 -0.001012982 0.001434476 0.001443373 22 1 0.000871364 0.001994505 -0.002001772 23 6 -0.011475545 0.018636409 -0.033084847 24 6 0.008951107 -0.048856977 0.036903191 25 6 0.035436377 0.018549633 -0.085904809 26 6 0.000755290 -0.010252979 -0.019379724 27 1 -0.001159945 -0.004106225 0.002078278 28 8 0.006648173 -0.000843719 0.001335846 29 8 -0.021255525 0.035124973 0.059975588 30 1 -0.005767222 0.001415232 0.005118010 31 1 -0.004909892 0.000915760 0.003529221 32 1 -0.000091958 -0.002666193 0.010816577 33 1 0.001174803 0.000497405 0.004801131 34 1 0.001207369 -0.001690363 -0.005830876 35 8 0.003580489 -0.001263112 -0.008028636 36 6 -0.002121037 -0.000225211 0.000352788 37 1 0.001294407 -0.001126432 -0.001363912 38 1 0.000769661 0.001480593 0.003309782 39 1 -0.001880002 0.000402341 -0.001907364 40 1 0.000192375 -0.000554705 0.000921380 41 1 0.000274063 -0.000348973 0.000278420 42 1 0.000456868 0.001269516 -0.001728872 43 1 -0.000472604 -0.002621546 -0.002547192 ------------------------------------------------------------------- Cartesian Forces: Max 0.085904809 RMS 0.013239245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072069812 RMS 0.006335021 Search for a local minimum. Step number 3 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00498 0.00565 0.00649 0.00779 Eigenvalues --- 0.00930 0.01182 0.01265 0.01487 0.01798 Eigenvalues --- 0.02070 0.02135 0.02341 0.02495 0.02521 Eigenvalues --- 0.02659 0.02757 0.02789 0.02798 0.02833 Eigenvalues --- 0.03176 0.03406 0.03549 0.03977 0.04138 Eigenvalues --- 0.04272 0.04340 0.04668 0.04927 0.04984 Eigenvalues --- 0.05057 0.05377 0.05489 0.05651 0.05822 Eigenvalues --- 0.05978 0.06344 0.06673 0.06790 0.07269 Eigenvalues --- 0.07562 0.07648 0.07869 0.08053 0.08175 Eigenvalues --- 0.08181 0.08576 0.09261 0.09771 0.09831 Eigenvalues --- 0.09942 0.09995 0.10626 0.10706 0.11072 Eigenvalues --- 0.11364 0.12512 0.14234 0.15460 0.15978 Eigenvalues --- 0.15993 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16868 0.17297 0.18802 Eigenvalues --- 0.20808 0.22559 0.22994 0.23493 0.24402 Eigenvalues --- 0.24479 0.24908 0.24946 0.25001 0.25920 Eigenvalues --- 0.26475 0.26865 0.27276 0.27926 0.28068 Eigenvalues --- 0.29303 0.29435 0.30498 0.31785 0.31840 Eigenvalues --- 0.31886 0.31939 0.31948 0.31962 0.32032 Eigenvalues --- 0.32043 0.32061 0.32070 0.32071 0.32085 Eigenvalues --- 0.32099 0.32121 0.32149 0.32259 0.32396 Eigenvalues --- 0.33276 0.33329 0.34305 0.34812 0.34814 Eigenvalues --- 0.35249 0.37270 0.38174 0.43132 0.46064 Eigenvalues --- 0.47619 0.50264 0.50731 0.52523 0.55308 Eigenvalues --- 0.55490 0.56150 0.73424 RFO step: Lambda=-3.94167640D-02 EMin= 3.57111795D-03 Quartic linear search produced a step of -0.01359. Iteration 1 RMS(Cart)= 0.04167717 RMS(Int)= 0.00974119 Iteration 2 RMS(Cart)= 0.01392596 RMS(Int)= 0.00062924 Iteration 3 RMS(Cart)= 0.00007725 RMS(Int)= 0.00062733 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00062733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88924 -0.00309 -0.00029 -0.01011 -0.01049 2.87875 R2 2.96567 -0.00221 -0.00021 -0.00484 -0.00505 2.96063 R3 2.07091 0.00176 0.00033 0.00146 0.00179 2.07270 R4 2.06364 0.00289 0.00039 0.00379 0.00418 2.06782 R5 2.70238 -0.02156 -0.00146 -0.02071 -0.02219 2.68020 R6 2.64797 -0.01520 -0.00110 -0.01532 -0.01655 2.63142 R7 2.68873 -0.02008 -0.00131 -0.02014 -0.02143 2.66731 R8 2.05334 0.00015 0.00028 -0.00227 -0.00199 2.05134 R9 2.69260 -0.01739 -0.00126 -0.01673 -0.01796 2.67465 R10 2.04935 0.00067 0.00032 -0.00139 -0.00107 2.04827 R11 2.68183 -0.02151 -0.00122 -0.02305 -0.02425 2.65758 R12 2.60738 -0.00769 -0.00014 -0.01186 -0.01200 2.59538 R13 2.64570 -0.01491 -0.00110 -0.01531 -0.01650 2.62920 R14 2.62341 -0.00615 -0.00039 -0.00899 -0.00934 2.61407 R15 2.85116 -0.00403 -0.00023 -0.00785 -0.00818 2.84299 R16 2.91513 -0.00501 -0.00024 -0.00952 -0.01050 2.90463 R17 2.93278 0.00026 -0.00022 0.00133 0.00106 2.93384 R18 2.97440 -0.00925 -0.00050 -0.02056 -0.02234 2.95206 R19 2.95659 -0.00285 -0.00021 -0.00433 -0.00427 2.95232 R20 2.87503 0.00450 0.00035 0.01154 0.01289 2.88792 R21 2.07365 0.00127 0.00030 0.00049 0.00078 2.07443 R22 2.06506 0.00239 0.00042 0.00223 0.00265 2.06771 R23 2.79249 -0.00192 -0.00018 -0.00168 -0.00181 2.79068 R24 2.77458 -0.00049 -0.00018 0.00234 0.00226 2.77684 R25 2.76214 -0.00144 -0.00007 -0.00263 -0.00269 2.75945 R26 2.06774 0.00167 0.00035 0.00100 0.00135 2.06909 R27 2.06387 0.00267 0.00041 0.00307 0.00348 2.06734 R28 2.91593 -0.00222 -0.00014 -0.00278 -0.00298 2.91296 R29 2.06808 0.00198 0.00037 0.00165 0.00201 2.07009 R30 2.07350 0.00166 0.00029 0.00149 0.00179 2.07529 R31 2.06434 0.00244 0.00037 0.00277 0.00314 2.06748 R32 2.08088 0.00196 0.00018 0.00332 0.00350 2.08438 R33 2.06287 0.00289 0.00038 0.00385 0.00423 2.06710 R34 2.92307 -0.00603 -0.00017 -0.01065 -0.00981 2.91326 R35 2.05327 0.00438 0.00046 0.00693 0.00739 2.06065 R36 2.10246 -0.00401 0.00007 -0.01111 -0.01105 2.09141 R37 3.34381 -0.04664 0.00360 -0.37202 -0.36776 2.97605 R38 2.05839 0.00095 0.00001 0.00209 0.00210 2.06049 R39 2.06208 0.00153 -0.00002 0.00382 0.00379 2.06588 R40 2.87748 0.01649 0.00006 0.04122 0.04053 2.91801 R41 2.20611 0.07207 0.00279 0.07815 0.08094 2.28705 R42 2.06393 0.00286 0.00042 0.00343 0.00385 2.06778 R43 2.74056 -0.00002 -0.00031 0.00437 0.00417 2.74473 R44 2.69393 0.00072 -0.00017 0.00297 0.00280 2.69673 R45 2.07035 0.00176 0.00035 0.00129 0.00164 2.07199 R46 2.05501 0.00364 0.00047 0.00496 0.00543 2.06044 R47 2.06696 0.00221 0.00036 0.00233 0.00269 2.06965 A1 2.02274 -0.00192 -0.00026 -0.00502 -0.00544 2.01731 A2 1.86879 0.00164 -0.00008 0.01479 0.01470 1.88348 A3 1.93396 0.00183 -0.00013 0.00722 0.00701 1.94096 A4 1.89173 0.00006 0.00010 0.00051 0.00059 1.89232 A5 1.89462 -0.00147 0.00041 -0.01870 -0.01819 1.87642 A6 1.84306 0.00005 -0.00003 0.00243 0.00228 1.84534 A7 2.20036 -0.00182 -0.00032 -0.00008 -0.00027 2.20009 A8 2.05399 0.00240 0.00037 -0.00031 -0.00011 2.05388 A9 2.02611 -0.00062 -0.00005 -0.00011 -0.00016 2.02595 A10 2.10116 0.00014 0.00001 -0.00116 -0.00123 2.09993 A11 2.09834 0.00032 -0.00011 0.00348 0.00340 2.10175 A12 2.08315 -0.00045 0.00010 -0.00209 -0.00197 2.08118 A13 2.13338 0.00162 0.00014 0.00263 0.00271 2.13609 A14 2.09649 -0.00022 -0.00028 0.00337 0.00310 2.09958 A15 2.05254 -0.00142 0.00014 -0.00638 -0.00623 2.04631 A16 2.03595 -0.00040 -0.00007 -0.00179 -0.00190 2.03405 A17 2.09466 -0.00005 0.00018 -0.00133 -0.00114 2.09352 A18 2.15033 0.00046 -0.00011 0.00315 0.00307 2.15340 A19 2.10003 -0.00071 -0.00009 0.00083 0.00070 2.10073 A20 2.23511 -0.00256 -0.00006 -0.00503 -0.00498 2.23013 A21 1.94698 0.00330 0.00014 0.00442 0.00448 1.95146 A22 2.16797 -0.00011 0.00007 -0.00146 -0.00142 2.16654 A23 2.19544 0.00071 -0.00009 0.00570 0.00569 2.20113 A24 1.91845 -0.00064 0.00003 -0.00478 -0.00486 1.91359 A25 1.86776 0.00077 -0.00005 0.00940 0.00937 1.87713 A26 1.94359 -0.00059 -0.00003 -0.00108 -0.00123 1.94237 A27 1.72342 0.00108 -0.00001 0.00431 0.00446 1.72788 A28 1.91325 0.00117 0.00019 -0.00135 -0.00087 1.91239 A29 2.06817 -0.00380 -0.00010 -0.02215 -0.02279 2.04539 A30 1.93742 0.00134 -0.00003 0.01198 0.01208 1.94950 A31 1.86111 -0.00130 -0.00013 -0.00598 -0.00635 1.85476 A32 1.94918 -0.00101 0.00034 -0.00741 -0.00687 1.94231 A33 1.87701 0.00093 -0.00014 0.01156 0.01133 1.88835 A34 1.99519 0.00252 -0.00018 0.02109 0.02100 2.01619 A35 1.92355 -0.00048 0.00015 -0.01459 -0.01436 1.90919 A36 1.85526 -0.00068 -0.00004 -0.00508 -0.00505 1.85021 A37 1.95619 -0.00046 -0.00001 0.01128 0.01133 1.96752 A38 1.86203 0.00105 0.00004 0.00294 0.00296 1.86499 A39 1.92352 -0.00107 -0.00013 -0.00467 -0.00496 1.91856 A40 1.89568 -0.00030 -0.00005 -0.00226 -0.00239 1.89329 A41 1.95847 0.00115 0.00007 -0.00420 -0.00403 1.95444 A42 1.86270 -0.00036 0.00008 -0.00343 -0.00329 1.85940 A43 1.93356 0.00018 0.00013 0.00467 0.00470 1.93826 A44 1.98578 -0.00104 -0.00010 -0.00222 -0.00231 1.98346 A45 1.96590 0.00144 -0.00016 0.00783 0.00772 1.97362 A46 1.89915 -0.00048 0.00006 -0.00727 -0.00719 1.89195 A47 1.89884 -0.00012 0.00022 -0.00519 -0.00491 1.89393 A48 1.99884 -0.00093 -0.00017 -0.00065 -0.00095 1.99789 A49 1.83541 0.00109 -0.00012 0.01312 0.01298 1.84839 A50 1.89765 0.00027 0.00004 -0.00016 -0.00008 1.89758 A51 1.92669 0.00033 -0.00003 0.00127 0.00124 1.92793 A52 1.95179 -0.00095 0.00002 -0.00874 -0.00881 1.94298 A53 1.91732 0.00059 0.00006 0.00205 0.00212 1.91945 A54 1.90105 -0.00051 0.00001 -0.00295 -0.00291 1.89814 A55 1.91726 -0.00035 -0.00006 -0.00271 -0.00269 1.91456 A56 1.91895 0.00098 -0.00004 0.00806 0.00796 1.92691 A57 1.85492 0.00032 0.00000 0.00504 0.00503 1.85994 A58 1.90124 -0.00037 0.00017 -0.00262 -0.00245 1.89879 A59 2.02583 -0.00135 -0.00044 -0.00259 -0.00304 2.02279 A60 1.90698 -0.00020 0.00022 -0.00338 -0.00317 1.90381 A61 1.87116 0.00099 0.00005 0.00438 0.00443 1.87558 A62 1.87290 0.00073 -0.00013 0.00599 0.00586 1.87876 A63 1.87996 0.00039 0.00013 -0.00087 -0.00075 1.87921 A64 1.92601 -0.00198 0.00069 -0.01277 -0.01246 1.91355 A65 2.00803 0.00128 -0.00056 -0.01341 -0.01703 1.99100 A66 1.83610 0.00184 0.00045 0.02826 0.02748 1.86359 A67 2.00906 -0.00646 0.00098 -0.06303 -0.06380 1.94527 A68 1.85989 0.00581 -0.00204 0.06165 0.05953 1.91942 A69 1.80525 0.00120 0.00017 0.01966 0.02148 1.82674 A70 1.84470 0.01324 -0.00212 0.09954 0.09895 1.94364 A71 1.94413 0.00190 -0.00033 0.02341 0.02500 1.96913 A72 1.89518 -0.00001 0.00013 0.01205 0.01179 1.90697 A73 1.86410 -0.01017 0.00167 -0.08126 -0.08250 1.78160 A74 1.96434 -0.00465 0.00077 -0.03713 -0.03937 1.92497 A75 1.94923 0.00031 -0.00030 -0.01133 -0.01418 1.93505 A76 2.11633 -0.00742 0.00114 -0.02693 -0.02746 2.08887 A77 2.02903 0.01101 -0.00253 0.06413 0.06087 2.08990 A78 2.12173 -0.00305 0.00139 -0.02185 -0.02165 2.10008 A79 2.00453 0.00524 -0.00053 0.02411 0.02147 2.02601 A80 1.95147 -0.00147 0.00007 -0.00294 -0.00259 1.94888 A81 1.86383 -0.00252 -0.00014 -0.00536 -0.00528 1.85854 A82 1.84457 0.00089 0.00020 0.01750 0.01785 1.86243 A83 1.91553 -0.00243 0.00033 -0.02226 -0.02067 1.89487 A84 1.88107 0.00002 0.00011 -0.01402 -0.01417 1.86690 A85 1.86131 -0.00204 -0.00001 -0.00521 -0.00540 1.85590 A86 2.00743 -0.00125 -0.00004 -0.00368 -0.00371 2.00372 A87 1.94773 -0.00154 -0.00028 -0.00493 -0.00522 1.94250 A88 1.85451 -0.00012 0.00028 -0.00249 -0.00222 1.85229 A89 1.95416 -0.00169 -0.00019 -0.00639 -0.00660 1.94755 A90 1.90113 0.00124 0.00004 0.00620 0.00623 1.90736 A91 1.90687 0.00081 0.00018 0.00053 0.00068 1.90756 A92 1.89761 0.00143 -0.00002 0.00777 0.00775 1.90536 D1 -3.05844 -0.00043 0.00009 -0.01010 -0.00985 -3.06829 D2 0.00031 -0.00105 0.00013 -0.01783 -0.01761 -0.01730 D3 -0.94556 -0.00038 -0.00001 -0.00158 -0.00157 -0.94713 D4 2.11319 -0.00099 0.00003 -0.00932 -0.00934 2.10385 D5 1.05610 0.00154 -0.00016 0.01327 0.01326 1.06936 D6 -2.16833 0.00093 -0.00011 0.00554 0.00549 -2.16284 D7 0.51329 0.00059 -0.00007 0.01267 0.01248 0.52577 D8 2.58613 0.00063 -0.00011 0.01814 0.01793 2.60405 D9 -1.68124 0.00024 -0.00006 0.01335 0.01315 -1.66809 D10 -1.58724 -0.00029 0.00014 -0.00355 -0.00339 -1.59064 D11 0.48559 -0.00025 0.00009 0.00192 0.00205 0.48765 D12 2.50142 -0.00064 0.00014 -0.00287 -0.00273 2.49869 D13 2.70215 0.00037 -0.00010 0.00298 0.00291 2.70507 D14 -1.50819 0.00041 -0.00014 0.00845 0.00836 -1.49983 D15 0.50763 0.00002 -0.00009 0.00365 0.00358 0.51121 D16 3.04437 -0.00051 0.00003 -0.00596 -0.00614 3.03824 D17 -0.06225 -0.00092 0.00009 -0.01348 -0.01351 -0.07576 D18 -0.01554 -0.00003 -0.00003 0.00167 0.00152 -0.01402 D19 -3.12217 -0.00044 0.00003 -0.00585 -0.00585 -3.12802 D20 -3.00852 0.00184 -0.00011 0.02282 0.02294 -2.98558 D21 0.07194 0.00092 -0.00002 0.01023 0.01037 0.08232 D22 0.05853 0.00121 -0.00009 0.01586 0.01594 0.07447 D23 3.13900 0.00029 0.00000 0.00328 0.00338 -3.14081 D24 -0.01614 -0.00111 0.00013 -0.01782 -0.01772 -0.03386 D25 -3.11419 -0.00045 0.00006 -0.00718 -0.00702 -3.12121 D26 3.09079 -0.00069 0.00007 -0.01025 -0.01033 3.08046 D27 -0.00726 -0.00003 0.00000 0.00039 0.00037 -0.00689 D28 0.00772 0.00104 -0.00012 0.01615 0.01615 0.02387 D29 -3.06426 0.00091 -0.00008 0.01555 0.01559 -3.04867 D30 3.10682 0.00042 -0.00006 0.00599 0.00597 3.11279 D31 0.03483 0.00029 -0.00002 0.00539 0.00542 0.04025 D32 0.03266 0.00010 0.00000 0.00103 0.00101 0.03367 D33 -3.05494 -0.00072 0.00011 -0.00472 -0.00439 -3.05932 D34 3.10222 0.00022 -0.00002 0.00145 0.00139 3.10360 D35 0.01462 -0.00061 0.00009 -0.00430 -0.00401 0.01061 D36 -2.04087 -0.00222 0.00014 -0.03702 -0.03689 -2.07776 D37 1.17508 -0.00232 0.00018 -0.03744 -0.03726 1.13782 D38 -0.06906 -0.00127 0.00010 -0.01762 -0.01762 -0.08668 D39 3.12526 -0.00052 0.00003 -0.00708 -0.00715 3.11811 D40 3.02683 -0.00072 0.00000 -0.01302 -0.01329 3.01354 D41 -0.06204 0.00003 -0.00007 -0.00247 -0.00282 -0.06486 D42 2.86163 -0.00007 -0.00004 0.00033 0.00060 2.86222 D43 -0.22986 -0.00075 0.00007 -0.00494 -0.00434 -0.23420 D44 -0.63842 -0.00102 -0.00016 0.00271 0.00225 -0.63617 D45 1.45223 0.00055 0.00002 0.00633 0.00636 1.45860 D46 -2.79386 0.00241 -0.00003 0.02175 0.02196 -2.77190 D47 2.44942 -0.00181 -0.00008 -0.00832 -0.00875 2.44067 D48 -1.74312 -0.00024 0.00010 -0.00470 -0.00463 -1.74775 D49 0.29398 0.00162 0.00005 0.01073 0.01096 0.30494 D50 1.08909 -0.00054 0.00014 -0.01987 -0.01952 1.06957 D51 -1.10194 -0.00214 0.00024 -0.03738 -0.03698 -1.13892 D52 -3.13104 -0.00131 0.00018 -0.03411 -0.03385 3.11830 D53 -1.02093 -0.00096 0.00010 -0.02343 -0.02318 -1.04411 D54 3.07122 -0.00255 0.00020 -0.04093 -0.04064 3.03058 D55 1.04212 -0.00173 0.00014 -0.03766 -0.03751 1.00461 D56 3.01431 -0.00065 0.00005 -0.01964 -0.01962 2.99469 D57 0.82327 -0.00224 0.00014 -0.03715 -0.03707 0.78620 D58 -1.20582 -0.00142 0.00009 -0.03388 -0.03394 -1.23977 D59 -1.13655 0.00054 -0.00001 0.00864 0.00855 -1.12800 D60 0.99705 -0.00014 -0.00003 0.00068 0.00066 0.99771 D61 3.02215 0.00029 0.00002 0.00619 0.00623 3.02838 D62 0.92693 0.00188 0.00003 0.01875 0.01884 0.94578 D63 3.06054 0.00120 0.00001 0.01079 0.01095 3.07149 D64 -1.19755 0.00162 0.00006 0.01630 0.01652 -1.18103 D65 -3.03839 -0.00117 0.00004 -0.00249 -0.00280 -3.04120 D66 -0.90479 -0.00185 0.00001 -0.01045 -0.01069 -0.91548 D67 1.12031 -0.00143 0.00006 -0.00493 -0.00513 1.11518 D68 1.70414 -0.00276 0.00004 -0.02956 -0.02920 1.67494 D69 -2.47738 0.00114 -0.00003 0.00910 0.00902 -2.46836 D70 -0.42380 -0.00118 0.00005 -0.01274 -0.01260 -0.43640 D71 -0.30053 -0.00283 0.00015 -0.03453 -0.03388 -0.33442 D72 1.80114 0.00107 0.00008 0.00414 0.00434 1.80547 D73 -2.42847 -0.00125 0.00016 -0.01770 -0.01729 -2.44576 D74 -2.53722 -0.00239 -0.00001 -0.02419 -0.02374 -2.56096 D75 -0.43555 0.00151 -0.00008 0.01448 0.01448 -0.42107 D76 1.61803 -0.00081 0.00000 -0.00736 -0.00714 1.61088 D77 -1.07367 0.00099 -0.00005 0.00883 0.00869 -1.06498 D78 -3.12653 0.00016 -0.00006 -0.00004 -0.00020 -3.12674 D79 1.10161 0.00010 -0.00016 0.00812 0.00774 1.10935 D80 1.08919 0.00039 0.00017 0.00887 0.00905 1.09824 D81 -0.96367 -0.00044 0.00016 0.00000 0.00016 -0.96352 D82 -3.01871 -0.00050 0.00006 0.00817 0.00810 -3.01061 D83 -3.10592 0.00087 0.00011 0.00603 0.00614 -3.09978 D84 1.12440 0.00004 0.00010 -0.00285 -0.00275 1.12165 D85 -0.93063 -0.00002 0.00000 0.00532 0.00519 -0.92545 D86 -1.23226 0.00831 -0.00145 0.10347 0.10183 -1.13043 D87 1.07682 -0.00174 0.00018 -0.01219 -0.01179 1.06503 D88 3.05122 0.00149 0.00038 0.02259 0.02279 3.07401 D89 2.93602 0.00895 -0.00141 0.10150 0.10007 3.03609 D90 -1.03809 -0.00109 0.00022 -0.01416 -0.01356 -1.05165 D91 0.93631 0.00214 0.00042 0.02062 0.02102 0.95734 D92 0.81003 0.00848 -0.00146 0.11038 0.10879 0.91882 D93 3.11911 -0.00157 0.00017 -0.00528 -0.00483 3.11428 D94 -1.18967 0.00166 0.00037 0.02950 0.02974 -1.15993 D95 1.16047 -0.00048 -0.00011 0.01301 0.01288 1.17334 D96 -2.88687 0.00080 -0.00030 0.02591 0.02563 -2.86124 D97 -1.03277 0.00008 -0.00006 0.00492 0.00482 -1.02794 D98 1.20308 0.00136 -0.00024 0.01782 0.01757 1.22066 D99 -3.10731 0.00002 -0.00009 0.01222 0.01206 -3.09526 D100 -0.87146 0.00129 -0.00027 0.02512 0.02481 -0.84666 D101 -1.22716 0.00003 -0.00001 -0.00006 -0.00001 -1.22717 D102 3.06517 -0.00094 -0.00002 -0.00900 -0.00896 3.05621 D103 0.90019 -0.00061 -0.00002 -0.00616 -0.00610 0.89409 D104 2.80943 0.00010 0.00014 -0.00739 -0.00726 2.80216 D105 0.81858 -0.00087 0.00013 -0.01633 -0.01622 0.80236 D106 -1.34641 -0.00054 0.00013 -0.01348 -0.01335 -1.35976 D107 2.97788 -0.00005 0.00008 -0.00323 -0.00314 2.97474 D108 -1.19228 0.00001 -0.00003 -0.00133 -0.00134 -1.19362 D109 0.93687 -0.00060 0.00001 -0.00703 -0.00700 0.92987 D110 -1.08617 0.00057 0.00004 0.00816 0.00818 -1.07799 D111 1.02686 0.00063 -0.00006 0.01006 0.00998 1.03684 D112 -3.12717 0.00002 -0.00003 0.00436 0.00432 -3.12285 D113 -0.86220 0.00023 0.00009 -0.00053 -0.00036 -0.86255 D114 -2.99583 0.00037 0.00004 0.00470 0.00474 -2.99110 D115 1.25195 -0.00038 0.00009 -0.00455 -0.00448 1.24747 D116 1.26597 -0.00082 0.00009 -0.01050 -0.01035 1.25562 D117 -0.86767 -0.00068 0.00004 -0.00527 -0.00526 -0.87292 D118 -2.90307 -0.00144 0.00009 -0.01452 -0.01447 -2.91754 D119 -3.01227 0.00082 -0.00005 0.00583 0.00588 -3.00639 D120 1.13728 0.00097 -0.00010 0.01106 0.01097 1.14825 D121 -0.89813 0.00021 -0.00004 0.00181 0.00176 -0.89637 D122 1.00831 0.00009 0.00000 -0.00343 -0.00224 1.00607 D123 3.02647 -0.00346 0.00067 -0.03132 -0.02893 2.99753 D124 -1.10314 -0.00183 0.00016 -0.02181 -0.02156 -1.12471 D125 -1.30023 0.00616 -0.00095 0.08676 0.08494 -1.21529 D126 0.71792 0.00260 -0.00028 0.05886 0.05825 0.77617 D127 2.87150 0.00424 -0.00079 0.06837 0.06562 2.93712 D128 2.99292 0.00439 -0.00027 0.05652 0.05717 3.05009 D129 -1.27211 0.00083 0.00039 0.02863 0.03048 -1.24163 D130 0.88146 0.00247 -0.00011 0.03814 0.03785 0.91932 D131 -0.51587 -0.00240 0.00012 -0.05309 -0.05425 -0.57012 D132 2.43675 0.00053 0.00028 0.03410 0.03519 2.47194 D133 -2.58801 -0.00625 0.00090 -0.09019 -0.08766 -2.67566 D134 0.36462 -0.00332 0.00107 -0.00300 0.00178 0.36640 D135 1.55002 0.00331 -0.00067 0.00340 0.00018 1.55021 D136 -1.78053 0.00624 -0.00051 0.09059 0.08962 -1.69092 D137 0.16498 0.00289 -0.00005 0.06718 0.06682 0.23180 D138 -1.99462 0.00072 0.00006 0.04231 0.04173 -1.95289 D139 2.26463 0.00140 -0.00036 0.06015 0.05897 2.32360 D140 -2.77758 -0.00167 0.00017 -0.03386 -0.03209 -2.80967 D141 1.34600 -0.00385 0.00028 -0.05873 -0.05718 1.28882 D142 -0.67793 -0.00317 -0.00014 -0.04089 -0.03994 -0.71788 D143 0.41657 0.00091 -0.00008 0.01055 0.01013 0.42670 D144 -1.76653 -0.00238 0.00046 -0.00180 -0.00010 -1.76663 D145 2.51593 -0.00219 -0.00002 -0.00337 -0.00315 2.51277 D146 0.99084 -0.00033 -0.00008 0.00191 0.00185 0.99269 D147 3.06093 0.00025 -0.00003 0.00518 0.00515 3.06608 D148 -1.15289 0.00097 0.00001 0.00952 0.00952 -1.14337 Item Value Threshold Converged? Maximum Force 0.072070 0.000450 NO RMS Force 0.006335 0.000300 NO Maximum Displacement 0.356713 0.001800 NO RMS Displacement 0.049499 0.001200 NO Predicted change in Energy=-2.556419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028061 -0.023610 -0.075941 2 6 0 0.072906 -0.034875 1.446725 3 6 0 1.243366 -0.063989 2.247191 4 6 0 1.149880 0.054094 3.650610 5 6 0 -0.085356 0.244574 4.314808 6 6 0 -1.234830 0.282162 3.505448 7 6 0 -1.133098 0.096472 2.130342 8 6 0 -2.502637 0.150839 1.510054 9 6 0 -2.382717 0.927582 0.189125 10 6 0 -1.398166 0.113064 -0.709768 11 1 0 -1.274275 0.644381 -1.658239 12 7 0 -1.930939 -1.223305 -1.043084 13 6 0 -2.195694 -2.004438 0.173055 14 1 0 -1.236156 -2.275979 0.625153 15 1 0 -2.668530 -2.947676 -0.115984 16 6 0 -3.050483 -1.274081 1.227592 17 1 0 -3.071332 -1.857551 2.154483 18 1 0 -4.091010 -1.191098 0.886346 19 6 0 -3.066924 -1.188892 -1.959953 20 1 0 -3.287797 -2.209643 -2.285932 21 1 0 -3.999789 -0.761469 -1.555354 22 1 0 -2.793415 -0.609542 -2.846565 23 6 0 -1.996126 2.385362 0.435879 24 6 0 -3.126446 3.098144 1.204605 25 6 0 -3.435746 2.376228 2.569650 26 6 0 -3.272866 0.844580 2.678739 27 1 0 -4.277619 0.429404 2.802923 28 8 0 -2.536569 0.543156 3.893902 29 8 0 -3.698237 3.034262 3.550877 30 1 0 -2.847752 4.099476 1.534093 31 1 0 -4.023350 3.129102 0.580328 32 1 0 -1.033927 2.512393 0.932991 33 1 0 -1.861771 2.852865 -0.558222 34 1 0 -3.372613 0.952915 -0.284687 35 8 0 -0.108371 0.462492 5.670629 36 6 0 -0.822152 -0.518096 6.422576 37 1 0 -0.421928 -1.523664 6.246929 38 1 0 -0.685166 -0.254186 7.471583 39 1 0 -1.891415 -0.507717 6.185810 40 1 0 2.045886 0.050772 4.260528 41 1 0 2.222344 -0.151521 1.786428 42 1 0 0.644370 0.813664 -0.425456 43 1 0 0.488369 -0.924831 -0.492214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523368 0.000000 3 C 2.622125 1.418298 0.000000 4 C 3.892518 2.454567 1.411477 0.000000 5 C 4.400393 2.886007 2.477045 1.415362 0.000000 6 C 3.809821 2.459476 2.800800 2.399985 1.406331 7 C 2.496075 1.392490 2.384739 2.743174 2.427261 8 C 2.991696 2.583005 3.823880 4.234645 3.703874 9 C 2.605163 2.921979 4.285712 5.022360 4.771335 10 C 1.566697 2.614651 3.968960 5.050635 5.194914 11 H 2.155449 3.452113 4.700286 5.865905 6.103332 12 N 2.492452 3.409825 4.716581 5.757947 5.853875 13 C 2.988440 3.263121 4.460327 5.246314 5.163885 14 H 2.676368 2.722347 3.697558 4.502866 4.614227 15 H 3.977860 4.294408 5.403996 6.146389 6.041123 16 C 3.569358 3.367374 4.576138 5.027735 4.541938 17 H 4.236080 3.702607 4.673550 4.869437 4.242875 18 H 4.388140 4.357645 5.619416 6.054633 5.464501 19 C 3.806090 4.774489 6.127321 7.127753 7.093462 20 H 4.545076 5.473268 6.759028 7.749839 7.736186 21 H 4.353927 5.111483 6.514330 7.367924 7.126971 22 H 3.997550 5.194072 6.522237 7.629107 7.703789 23 C 3.187858 3.340696 4.446851 5.066228 4.824947 24 C 4.619098 4.484449 5.493754 5.791040 5.202351 25 C 4.975573 4.402841 5.287033 5.252499 4.337584 26 C 4.386130 3.672259 4.626887 4.596747 3.632761 27 H 5.199227 4.580599 5.570776 5.506103 4.460384 28 O 4.760063 3.623830 4.167515 3.726698 2.504947 29 O 6.032386 5.297978 5.976470 5.691712 4.628051 30 H 5.278480 5.062680 5.880493 6.068429 5.497589 31 H 5.175346 5.247923 6.380639 6.756080 6.146108 32 H 2.928664 2.824460 3.681159 4.265876 4.180846 33 H 3.475365 4.012708 5.101005 5.883657 5.805622 34 H 3.544258 3.980593 5.362067 6.061962 5.697646 35 O 5.768707 4.256947 3.718105 2.414635 1.373415 36 C 6.572526 5.078751 4.680428 3.449653 2.359495 37 H 6.513934 5.050080 4.571844 3.420639 2.640651 38 H 7.584654 6.076322 5.572224 4.249972 3.251732 39 H 6.567212 5.151802 5.053361 3.999043 2.707109 40 H 4.783525 3.437655 2.170422 1.083899 2.140724 41 H 2.880912 2.179241 1.085524 2.160470 3.446023 42 H 1.096825 2.133460 2.876128 4.176937 4.829748 43 H 1.094243 2.173503 2.969075 4.308002 4.980375 6 7 8 9 10 6 C 0.000000 7 C 1.391312 0.000000 8 C 2.367737 1.504443 0.000000 9 C 3.568223 2.453694 1.537064 0.000000 10 C 4.221768 2.852501 2.479696 1.562302 0.000000 11 H 5.176526 3.830597 3.433734 2.172923 1.094186 12 N 4.841502 3.528313 2.955270 2.519674 1.476762 13 C 4.154111 3.061683 2.554799 2.938023 2.428836 14 H 3.852297 2.811537 2.876886 3.430383 2.741493 15 H 5.059853 4.082936 3.503186 3.897744 3.366680 16 C 3.302593 2.523834 1.552520 2.524212 2.899601 17 H 3.126694 2.752370 2.184567 3.477613 3.858334 18 H 4.145836 3.457543 2.170884 2.809483 3.391140 19 C 5.949048 4.703440 3.762213 3.092917 2.458212 20 H 6.630523 5.428108 4.538486 4.097225 3.383779 21 H 5.860536 4.747455 3.531359 2.917366 2.871980 22 H 6.600939 5.293837 4.432027 3.427366 2.652316 23 C 3.798063 2.975742 2.530513 1.528222 2.614078 24 C 4.099006 3.720277 3.028043 2.509118 3.944932 25 C 3.178815 3.269933 2.635487 2.978984 4.475291 26 C 2.270100 2.332169 1.562164 2.645267 3.941015 27 H 3.126305 3.232834 2.213520 3.266616 4.553056 28 O 1.383307 2.297695 2.416153 3.727845 4.761798 29 O 3.693845 4.150719 3.729416 4.179722 5.654805 30 H 4.589080 4.395406 3.963763 3.476508 4.798718 31 H 4.943404 4.466871 3.470880 2.773338 4.201479 32 H 3.410546 2.698176 2.840254 2.210021 2.930547 33 H 4.849225 3.918805 3.462573 2.129935 2.782877 34 H 4.402857 3.403129 2.149716 1.097741 2.187347 35 O 2.447333 3.703738 4.810408 5.952802 6.518830 36 C 3.052924 4.347143 5.234919 6.586445 7.183348 37 H 3.381942 4.480725 5.437950 6.822778 7.213013 38 H 4.039806 5.371449 6.245565 7.570500 8.220569 39 H 2.870428 4.169762 4.761301 6.185604 6.941013 40 H 3.374431 3.826973 5.316407 6.079280 6.047249 41 H 3.885249 3.382125 4.742704 4.992236 4.405575 42 H 4.389293 3.194661 3.753556 3.090944 2.177987 43 H 4.517471 3.248078 3.756628 3.484076 2.164155 11 12 13 14 15 11 H 0.000000 12 N 2.073131 0.000000 13 C 3.349462 1.469442 0.000000 14 H 3.707267 2.091378 1.094915 0.000000 15 H 4.150345 2.092131 1.093990 1.747041 0.000000 16 C 3.894025 2.532179 1.541471 2.158360 2.179909 17 H 4.901625 3.453578 2.171261 2.425244 2.550616 18 H 4.216384 2.896489 2.182321 3.065188 2.472585 19 C 2.581765 1.460238 2.444152 3.349065 2.579198 20 H 3.548763 2.087725 2.698409 3.562028 2.374207 21 H 3.068457 2.180792 2.790543 3.832234 2.936586 22 H 2.300484 2.091199 3.379514 4.153901 3.597019 23 C 2.817341 3.900520 4.402187 4.726678 5.403515 24 C 4.200877 5.015602 5.288359 5.726270 6.205287 25 C 5.054334 5.317229 5.145059 5.501118 6.012088 26 C 4.779521 4.464178 3.944066 4.254797 4.749411 27 H 5.382216 4.798971 4.144177 4.616522 4.744876 28 O 5.694725 5.278352 4.522293 4.508139 5.318130 29 O 6.222701 6.508048 6.249465 6.543727 7.091526 30 H 4.960292 5.984512 6.287716 6.638512 7.239974 31 H 4.329252 5.094810 5.464378 6.081559 6.264791 32 H 3.203390 4.320294 4.725354 4.802517 5.795224 33 H 2.536255 4.105488 4.923379 5.300642 5.873049 34 H 2.526828 2.718368 3.215681 3.977187 3.967216 35 O 7.423255 7.158045 6.376989 5.850467 7.188084 36 C 8.176511 7.580422 6.569043 6.072204 7.215589 37 H 8.241274 7.450612 6.345813 5.730037 6.896499 38 H 9.192830 8.659717 7.655951 7.159948 8.292152 39 H 7.952188 7.264333 6.203707 5.871714 6.802199 40 H 6.812315 6.750312 6.238776 5.422317 7.097201 41 H 4.972478 5.138542 5.055229 4.221742 5.946284 42 H 2.286834 3.341096 4.045477 3.766437 5.021828 43 H 2.632291 2.499119 2.968557 2.459287 3.768217 16 17 18 19 20 16 C 0.000000 17 H 1.095445 0.000000 18 H 1.098194 1.758429 0.000000 19 C 3.188725 4.168418 3.024925 0.000000 20 H 3.643685 4.459609 3.427234 1.094065 0.000000 21 H 2.984751 3.978230 2.480887 1.103008 1.771407 22 H 4.135995 5.161904 3.994570 1.093863 1.766082 23 C 3.889730 4.702337 4.169236 4.434175 5.494609 24 C 4.372945 5.046208 4.407865 5.328851 6.354721 25 C 3.908235 4.269665 3.998587 5.776107 6.680477 26 C 2.577597 2.759886 2.833022 5.069012 5.828933 27 H 2.624765 2.665664 2.516767 5.173939 5.817281 28 O 3.267364 3.012464 3.803855 6.127714 6.806804 29 O 4.937515 5.125695 5.010755 6.971573 7.857183 30 H 5.386108 5.993416 5.473157 6.342178 7.388586 31 H 4.555594 5.315167 4.331553 5.100278 6.103988 32 H 4.300078 4.973878 4.802476 5.118760 6.143208 33 H 4.651220 5.568646 4.838380 4.444439 5.536019 34 H 2.711137 3.733502 2.546410 2.736293 3.743520 35 O 5.604667 5.150245 6.440895 8.349005 8.975295 36 C 5.703054 5.006951 6.464379 8.703778 9.207542 37 H 5.671450 4.886608 6.504507 8.629078 9.027374 38 H 6.754431 6.044512 7.472812 9.772426 10.286233 39 H 5.149241 4.412012 5.778369 8.258285 8.753105 40 H 6.076752 5.853464 7.112583 8.146900 8.741497 41 H 5.419884 5.573958 6.461370 6.564135 7.154133 42 H 4.554469 5.253372 5.306950 4.487607 5.297517 43 H 3.950086 4.532818 4.789784 3.855398 4.373510 21 22 23 24 25 21 H 0.000000 22 H 1.773598 0.000000 23 C 4.228737 4.514373 0.000000 24 C 4.824595 5.501803 1.541630 0.000000 25 C 5.213343 6.217942 2.574018 1.574857 0.000000 26 C 4.586432 5.733527 3.005744 2.696862 1.544143 27 H 4.526582 5.932874 3.825425 3.316925 2.133844 28 O 5.791152 6.843141 3.955214 3.756093 2.433580 29 O 6.369623 7.417768 3.608527 2.415785 1.210255 30 H 5.873726 6.431794 2.206701 1.090366 2.094684 31 H 4.438269 5.218600 2.164174 1.093214 2.206695 32 H 5.070145 5.208389 1.090451 2.189866 2.909626 33 H 4.316110 4.253556 1.106728 2.183375 3.533859 34 H 2.224198 3.056135 2.113252 2.623089 3.190148 35 O 8.297954 8.994516 5.887585 6.000067 4.934559 36 C 8.590923 9.476878 6.756391 6.753827 5.482063 37 H 8.617288 9.441992 7.178223 7.355308 6.149361 38 H 9.629624 10.537323 7.628039 7.514851 6.205942 39 H 8.027157 9.077873 6.437591 6.272156 4.876342 40 H 8.428191 8.623550 6.034577 6.736332 6.189919 41 H 7.089040 6.843409 5.104434 6.285571 6.246353 42 H 5.032487 4.439105 3.191293 4.700532 5.297132 43 H 4.615248 4.051232 4.241633 5.668370 5.972493 26 27 28 29 30 26 C 0.000000 27 H 1.094221 0.000000 28 O 1.452449 2.057772 0.000000 29 O 2.395052 2.771354 2.769972 0.000000 30 H 3.476390 4.138101 4.279362 2.434220 0.000000 31 H 3.191488 3.506130 4.458408 2.989792 1.798145 32 H 3.292732 4.284509 3.860416 3.771501 2.483972 33 H 4.062304 4.796538 5.060781 4.504465 2.627542 34 H 2.967083 3.259821 4.281060 4.376024 3.672096 35 O 4.371662 5.060381 3.009886 4.898416 6.151650 36 C 4.677520 5.093122 3.234142 5.397940 7.022983 37 H 5.144746 5.526482 3.778914 6.227165 7.727558 38 H 5.556513 5.930380 4.106490 5.938386 7.673653 39 H 4.004580 4.244536 2.602577 4.770020 6.616592 40 H 5.605472 6.500360 4.623392 6.511510 6.911813 41 H 5.655597 6.604563 5.250835 6.950954 6.621218 42 H 4.998172 5.898818 5.371070 6.292893 5.179894 43 H 5.228064 5.950338 5.526594 7.039081 6.362333 31 32 33 34 35 31 H 0.000000 32 H 3.072678 0.000000 33 H 2.458663 1.739242 0.000000 34 H 2.430534 3.063358 2.442801 0.000000 35 O 6.953347 5.244422 6.898324 6.808934 0.000000 36 C 7.594839 6.274093 7.821490 7.325032 1.427046 37 H 8.168772 6.700913 8.218104 7.583007 2.091711 38 H 8.371351 7.108360 8.689990 8.296939 2.022314 39 H 7.013775 6.119515 7.535009 6.796670 2.094269 40 H 7.736641 5.159199 6.807485 7.129725 2.607437 41 H 7.157224 4.292795 5.586028 6.067359 4.571243 42 H 5.306643 2.747315 3.233683 4.021860 6.152414 43 H 6.159571 4.020336 4.449550 4.298393 6.345187 36 37 38 39 40 36 C 0.000000 37 H 1.096448 0.000000 38 H 1.090335 1.783436 0.000000 39 H 1.095211 1.787533 1.781159 0.000000 40 H 3.636441 3.537618 4.226408 4.418253 0.000000 41 H 5.558525 5.363862 6.386325 6.033610 2.488620 42 H 7.128801 7.149882 8.079059 7.203131 4.950222 43 H 7.049625 6.826660 8.077686 7.101645 5.095705 41 42 43 41 H 0.000000 42 H 2.883403 0.000000 43 H 2.965954 1.746757 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504398 -1.712520 1.342746 2 6 0 0.040101 -1.573727 0.946234 3 6 0 -1.037587 -2.347120 1.448251 4 6 0 -2.366571 -2.034268 1.090209 5 6 0 -2.689466 -0.932209 0.262892 6 6 0 -1.610022 -0.169302 -0.217255 7 6 0 -0.301935 -0.530736 0.089374 8 6 0 0.654576 0.425165 -0.569935 9 6 0 1.786935 0.710880 0.429412 10 6 0 2.479011 -0.661229 0.710720 11 1 0 3.285111 -0.501385 1.433143 12 7 0 3.106912 -1.222590 -0.502310 13 6 0 2.114376 -1.418710 -1.567988 14 1 0 1.456391 -2.245010 -1.279676 15 1 0 2.635127 -1.751151 -2.470826 16 6 0 1.248973 -0.179473 -1.870483 17 1 0 0.442004 -0.451915 -2.559377 18 1 0 1.846415 0.590384 -2.376855 19 6 0 4.285722 -0.484242 -0.946772 20 1 0 4.783050 -1.056169 -1.735785 21 1 0 4.099389 0.529327 -1.339944 22 1 0 4.986286 -0.392849 -0.111671 23 6 0 1.266255 1.450435 1.661245 24 6 0 0.750523 2.843691 1.249562 25 6 0 -0.379415 2.737565 0.157704 26 6 0 -0.338177 1.591695 -0.876538 27 1 0 -0.133090 2.051845 -1.847888 28 8 0 -1.660395 0.996432 -0.960267 29 8 0 -1.326386 3.490090 0.198547 30 1 0 0.236580 3.360959 2.060237 31 1 0 1.585667 3.440924 0.874112 32 1 0 0.515262 0.898320 2.227163 33 1 0 2.120973 1.553978 2.356645 34 1 0 2.504338 1.389321 -0.050260 35 8 0 -4.004461 -0.608150 0.034763 36 6 0 -4.407524 -0.669148 -1.332819 37 1 0 -4.223884 -1.662905 -1.758168 38 1 0 -5.478682 -0.465769 -1.342246 39 1 0 -3.893049 0.084464 -1.938518 40 1 0 -3.191183 -2.613762 1.489007 41 1 0 -0.852190 -3.169736 2.131840 42 1 0 1.567445 -1.631021 2.434720 43 1 0 1.888549 -2.707164 1.096823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4462690 0.2684153 0.2160527 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1964.7564463947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.21D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000586 0.002118 -0.010360 Ang= 1.21 deg. 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) = -978.939908911 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000812402 0.002337504 0.002815433 2 6 0.000940530 -0.000106469 0.008709957 3 6 -0.010670486 0.002773819 0.004109888 4 6 -0.008464364 0.000365163 -0.007896688 5 6 -0.001570671 0.000339513 -0.006740866 6 6 0.003812157 -0.000089798 -0.001625804 7 6 0.006797482 -0.002706500 0.001791164 8 6 0.000096754 0.000530810 0.006193652 9 6 0.001019341 -0.002562462 0.005568573 10 6 0.002059125 -0.000395319 0.003252519 11 1 -0.000471160 0.000400538 -0.001834058 12 7 -0.001895436 0.002096965 0.002824162 13 6 -0.000123510 -0.000557680 0.000910389 14 1 0.001172075 0.000504313 0.000120636 15 1 -0.001429268 -0.000555623 -0.000772803 16 6 -0.001006610 0.000675496 -0.000980617 17 1 0.000366398 -0.000666352 0.001038296 18 1 -0.000637406 0.000642129 -0.000731820 19 6 0.002226541 -0.001240615 -0.000483940 20 1 -0.000401112 -0.001141970 -0.000310614 21 1 -0.000564766 0.000626372 0.000665200 22 1 0.000264155 0.000730731 -0.001104580 23 6 -0.004656556 0.008416373 -0.018017112 24 6 0.006504729 -0.016355844 0.020264892 25 6 0.013298549 0.012494548 -0.014031160 26 6 -0.004460792 -0.002314093 -0.006006958 27 1 -0.000895707 -0.001554198 0.001268344 28 8 0.005472580 -0.002188934 0.002288997 29 8 -0.004460149 -0.002338210 0.002109416 30 1 -0.002639246 0.004777972 -0.006103461 31 1 -0.003514222 0.002231326 0.000514416 32 1 0.000841783 -0.003757013 0.005274929 33 1 -0.002060572 0.002308682 0.004851879 34 1 0.000560914 -0.001701424 -0.004363887 35 8 0.003243196 -0.001661761 -0.002914489 36 6 -0.002338380 0.000943195 0.000789797 37 1 0.000949158 -0.000776079 -0.000574194 38 1 0.000166761 0.000456233 0.001397064 39 1 -0.000795361 0.000238487 -0.000749428 40 1 0.001004525 -0.000464937 0.000884288 41 1 0.000931497 -0.000413027 -0.000440681 42 1 0.000425982 0.000871336 -0.000547605 43 1 0.000089136 -0.001213201 -0.001413129 ------------------------------------------------------------------- Cartesian Forces: Max 0.020264892 RMS 0.004530524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012367725 RMS 0.001932693 Search for a local minimum. Step number 4 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.66D-02 DEPred=-2.56D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 8.4853D-01 1.6514D+00 Trust test= 1.04D+00 RLast= 5.50D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00496 0.00545 0.00634 0.00780 Eigenvalues --- 0.00930 0.01185 0.01267 0.01487 0.01802 Eigenvalues --- 0.02060 0.02128 0.02334 0.02456 0.02509 Eigenvalues --- 0.02659 0.02756 0.02790 0.02799 0.02832 Eigenvalues --- 0.03220 0.03334 0.03505 0.04005 0.04144 Eigenvalues --- 0.04245 0.04333 0.04621 0.04795 0.04890 Eigenvalues --- 0.04978 0.05382 0.05411 0.05597 0.05760 Eigenvalues --- 0.05845 0.06376 0.06638 0.06832 0.07318 Eigenvalues --- 0.07670 0.07739 0.07911 0.08083 0.08115 Eigenvalues --- 0.08500 0.09243 0.09694 0.09812 0.09816 Eigenvalues --- 0.10066 0.10417 0.10643 0.10653 0.11061 Eigenvalues --- 0.11413 0.12591 0.14266 0.15399 0.15975 Eigenvalues --- 0.15995 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16027 0.16969 0.17504 0.18999 Eigenvalues --- 0.20840 0.22555 0.22985 0.23606 0.24455 Eigenvalues --- 0.24547 0.24917 0.24964 0.25021 0.25863 Eigenvalues --- 0.26466 0.26883 0.27272 0.27907 0.27953 Eigenvalues --- 0.29277 0.29403 0.30394 0.31732 0.31816 Eigenvalues --- 0.31872 0.31903 0.31940 0.31950 0.32002 Eigenvalues --- 0.32034 0.32046 0.32062 0.32070 0.32075 Eigenvalues --- 0.32093 0.32111 0.32132 0.32172 0.32383 Eigenvalues --- 0.33269 0.33328 0.34296 0.34812 0.34818 Eigenvalues --- 0.35263 0.37267 0.38117 0.43133 0.45318 Eigenvalues --- 0.46914 0.48925 0.50537 0.50749 0.55273 Eigenvalues --- 0.55386 0.56132 0.72622 RFO step: Lambda=-5.68517351D-03 EMin= 3.38266374D-03 Quartic linear search produced a step of 0.25862. Iteration 1 RMS(Cart)= 0.04519549 RMS(Int)= 0.00176464 Iteration 2 RMS(Cart)= 0.00213280 RMS(Int)= 0.00063107 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00063105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87875 -0.00099 -0.00271 -0.00570 -0.00849 2.87025 R2 2.96063 -0.00072 -0.00130 -0.00332 -0.00461 2.95602 R3 2.07270 0.00107 0.00046 0.00281 0.00327 2.07597 R4 2.06782 0.00158 0.00108 0.00390 0.00498 2.07280 R5 2.68020 -0.01159 -0.00574 -0.01751 -0.02326 2.65693 R6 2.63142 -0.00721 -0.00428 -0.01046 -0.01488 2.61655 R7 2.66731 -0.01051 -0.00554 -0.01624 -0.02174 2.64557 R8 2.05134 0.00106 -0.00052 0.00379 0.00327 2.05462 R9 2.67465 -0.00860 -0.00464 -0.01314 -0.01772 2.65692 R10 2.04827 0.00133 -0.00028 0.00441 0.00414 2.05241 R11 2.65758 -0.00979 -0.00627 -0.01324 -0.01950 2.63808 R12 2.59538 -0.00217 -0.00310 -0.00186 -0.00496 2.59042 R13 2.62920 -0.00640 -0.00427 -0.00855 -0.01307 2.61613 R14 2.61407 -0.00359 -0.00242 -0.00737 -0.00980 2.60427 R15 2.84299 -0.00093 -0.00211 0.00225 0.00000 2.84298 R16 2.90463 0.00007 -0.00272 0.01162 0.00736 2.91199 R17 2.93384 -0.00016 0.00027 -0.00236 -0.00212 2.93172 R18 2.95206 -0.00457 -0.00578 -0.00909 -0.01541 2.93666 R19 2.95232 -0.00139 -0.00110 -0.00278 -0.00374 2.94859 R20 2.88792 0.00265 0.00333 0.00915 0.01248 2.90040 R21 2.07443 0.00134 0.00020 0.00416 0.00436 2.07879 R22 2.06771 0.00173 0.00069 0.00487 0.00555 2.07326 R23 2.79068 -0.00040 -0.00047 0.00095 0.00051 2.79119 R24 2.77684 -0.00018 0.00058 0.00101 0.00192 2.77877 R25 2.75945 -0.00042 -0.00070 -0.00051 -0.00120 2.75825 R26 2.06909 0.00095 0.00035 0.00239 0.00274 2.07183 R27 2.06734 0.00130 0.00090 0.00303 0.00392 2.07127 R28 2.91296 -0.00088 -0.00077 -0.00105 -0.00181 2.91115 R29 2.07009 0.00122 0.00052 0.00323 0.00376 2.07385 R30 2.07529 0.00089 0.00046 0.00217 0.00263 2.07792 R31 2.06748 0.00124 0.00081 0.00293 0.00374 2.07122 R32 2.08438 0.00097 0.00091 0.00224 0.00315 2.08753 R33 2.06710 0.00135 0.00109 0.00301 0.00411 2.07121 R34 2.91326 -0.00232 -0.00254 -0.00459 -0.00685 2.90641 R35 2.06065 0.00272 0.00191 0.00708 0.00899 2.06965 R36 2.09141 -0.00363 -0.00286 -0.01085 -0.01371 2.07770 R37 2.97605 -0.01237 -0.09511 -0.02932 -0.12321 2.85284 R38 2.06049 0.00188 0.00054 0.00588 0.00642 2.06691 R39 2.06588 0.00264 0.00098 0.00818 0.00916 2.07504 R40 2.91801 0.00359 0.01048 -0.00161 0.00928 2.92729 R41 2.28705 0.00141 0.02093 -0.02542 -0.00449 2.28256 R42 2.06778 0.00155 0.00099 0.00383 0.00482 2.07260 R43 2.74473 0.00254 0.00108 0.00797 0.00929 2.75402 R44 2.69673 0.00088 0.00072 0.00206 0.00278 2.69951 R45 2.07199 0.00115 0.00042 0.00310 0.00352 2.07551 R46 2.06044 0.00148 0.00140 0.00296 0.00436 2.06480 R47 2.06965 0.00094 0.00070 0.00199 0.00269 2.07234 A1 2.01731 -0.00104 -0.00141 -0.00444 -0.00614 2.01117 A2 1.88348 0.00092 0.00380 0.00506 0.00878 1.89226 A3 1.94096 0.00056 0.00181 0.00124 0.00316 1.94412 A4 1.89232 0.00030 0.00015 0.00495 0.00516 1.89747 A5 1.87642 -0.00059 -0.00471 -0.00641 -0.01102 1.86540 A6 1.84534 -0.00007 0.00059 0.00013 0.00067 1.84601 A7 2.20009 -0.00142 -0.00007 -0.00545 -0.00528 2.19480 A8 2.05388 0.00163 -0.00003 0.00453 0.00423 2.05811 A9 2.02595 -0.00022 -0.00004 0.00093 0.00091 2.02685 A10 2.09993 0.00044 -0.00032 0.00076 0.00033 2.10026 A11 2.10175 -0.00022 0.00088 -0.00091 -0.00001 2.10173 A12 2.08118 -0.00021 -0.00051 0.00042 -0.00008 2.08111 A13 2.13609 0.00101 0.00070 0.00147 0.00212 2.13821 A14 2.09958 -0.00040 0.00080 -0.00096 -0.00015 2.09944 A15 2.04631 -0.00061 -0.00161 -0.00063 -0.00223 2.04408 A16 2.03405 -0.00028 -0.00049 -0.00111 -0.00165 2.03239 A17 2.09352 -0.00034 -0.00029 -0.00161 -0.00189 2.09164 A18 2.15340 0.00062 0.00079 0.00253 0.00336 2.15676 A19 2.10073 -0.00085 0.00018 -0.00014 0.00000 2.10073 A20 2.23013 -0.00110 -0.00129 -0.00334 -0.00445 2.22568 A21 1.95146 0.00196 0.00116 0.00358 0.00459 1.95605 A22 2.16654 -0.00015 -0.00037 -0.00270 -0.00305 2.16350 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A60 1.90381 0.00020 -0.00082 0.00196 0.00114 1.90494 A61 1.87558 0.00018 0.00114 -0.00052 0.00062 1.87621 A62 1.87876 0.00000 0.00152 -0.00054 0.00097 1.87974 A63 1.87921 0.00010 -0.00019 -0.00017 -0.00037 1.87884 A64 1.91355 0.00015 -0.00322 0.00639 0.00187 1.91542 A65 1.99100 -0.00164 -0.00440 -0.02817 -0.03365 1.95735 A66 1.86359 0.00249 0.00711 0.03431 0.04138 1.90497 A67 1.94527 -0.00188 -0.01650 -0.01085 -0.02854 1.91673 A68 1.91942 -0.00039 0.01540 -0.02051 -0.00510 1.91432 A69 1.82674 0.00155 0.00556 0.02086 0.02717 1.85391 A70 1.94364 0.00124 0.02559 0.00357 0.03002 1.97366 A71 1.96913 -0.00094 0.00647 -0.01058 -0.00548 1.96365 A72 1.90697 0.00137 0.00305 -0.00727 -0.00471 1.90226 A73 1.78160 0.00249 -0.02134 0.07740 0.05438 1.83598 A74 1.92497 -0.00158 -0.01018 -0.01493 -0.02589 1.89908 A75 1.93505 -0.00265 -0.00367 -0.04497 -0.04906 1.88599 A76 2.08887 0.00199 -0.00710 0.01382 0.00301 2.09189 A77 2.08990 0.00292 0.01574 0.01090 0.02164 2.11154 A78 2.10008 -0.00470 -0.00560 -0.01219 -0.02237 2.07771 A79 2.02601 -0.00076 0.00555 -0.01629 -0.01161 2.01440 A80 1.94888 0.00051 -0.00067 0.00922 0.00904 1.95792 A81 1.85854 -0.00108 -0.00137 -0.00451 -0.00621 1.85233 A82 1.86243 0.00129 0.00462 0.01269 0.01705 1.87948 A83 1.89487 0.00023 -0.00534 0.00107 -0.00343 1.89144 A84 1.86690 -0.00018 -0.00366 -0.00167 -0.00546 1.86144 A85 1.85590 -0.00130 -0.00140 -0.00250 -0.00375 1.85215 A86 2.00372 0.00070 -0.00096 0.00461 0.00364 2.00737 A87 1.94250 -0.00098 -0.00135 -0.00499 -0.00635 1.93615 A88 1.85229 0.00028 -0.00057 0.00239 0.00182 1.85411 A89 1.94755 -0.00064 -0.00171 -0.00196 -0.00368 1.94387 A90 1.90736 0.00040 0.00161 0.00092 0.00252 1.90989 A91 1.90756 0.00053 0.00018 0.00236 0.00251 1.91007 A92 1.90536 0.00044 0.00200 0.00141 0.00341 1.90877 D1 -3.06829 -0.00053 -0.00255 -0.02376 -0.02611 -3.09440 D2 -0.01730 -0.00061 -0.00456 -0.02356 -0.02807 -0.04538 D3 -0.94713 -0.00015 -0.00041 -0.01649 -0.01690 -0.96403 D4 2.10385 -0.00023 -0.00242 -0.01629 -0.01886 2.08499 D5 1.06936 0.00061 0.00343 -0.01269 -0.00916 1.06020 D6 -2.16284 0.00053 0.00142 -0.01250 -0.01112 -2.17396 D7 0.52577 0.00068 0.00323 0.02640 0.02925 0.55502 D8 2.60405 0.00091 0.00464 0.03205 0.03637 2.64042 D9 -1.66809 0.00092 0.00340 0.02997 0.03315 -1.63494 D10 -1.59064 -0.00003 -0.00088 0.01907 0.01809 -1.57255 D11 0.48765 0.00020 0.00053 0.02472 0.02521 0.51285 D12 2.49869 0.00021 -0.00070 0.02264 0.02199 2.52068 D13 2.70507 0.00020 0.00075 0.01971 0.02036 2.72543 D14 -1.49983 0.00043 0.00216 0.02536 0.02748 -1.47236 D15 0.51121 0.00044 0.00093 0.02327 0.02425 0.53547 D16 3.03824 0.00008 -0.00159 0.00503 0.00318 3.04142 D17 -0.07576 -0.00037 -0.00349 -0.00629 -0.00995 -0.08572 D18 -0.01402 0.00007 0.00039 0.00467 0.00495 -0.00907 D19 -3.12802 -0.00037 -0.00151 -0.00665 -0.00818 -3.13620 D20 -2.98558 0.00064 0.00593 0.00584 0.01206 -2.97353 D21 0.08232 0.00025 0.00268 -0.00091 0.00202 0.08434 D22 0.07447 0.00049 0.00412 0.00566 0.00993 0.08441 D23 -3.14081 0.00010 0.00087 -0.00110 -0.00010 -3.14091 D24 -0.03386 -0.00062 -0.00458 -0.01157 -0.01621 -0.05007 D25 -3.12121 -0.00038 -0.00182 -0.00898 -0.01074 -3.13195 D26 3.08046 -0.00019 -0.00267 -0.00040 -0.00322 3.07724 D27 -0.00689 0.00006 0.00010 0.00218 0.00224 -0.00465 D28 0.02387 0.00053 0.00418 0.00753 0.01180 0.03567 D29 -3.04867 0.00053 0.00403 0.01036 0.01449 -3.03418 D30 3.11279 0.00030 0.00154 0.00500 0.00655 3.11934 D31 0.04025 0.00029 0.00140 0.00783 0.00925 0.04949 D32 0.03367 0.00003 0.00026 0.00283 0.00310 0.03676 D33 -3.05932 -0.00020 -0.00113 -0.00012 -0.00112 -3.06044 D34 3.10360 -0.00001 0.00036 -0.00029 0.00006 3.10366 D35 0.01061 -0.00024 -0.00104 -0.00325 -0.00416 0.00646 D36 -2.07776 -0.00228 -0.00954 -0.07277 -0.08232 -2.16008 D37 1.13782 -0.00225 -0.00964 -0.06957 -0.07920 1.05862 D38 -0.08668 -0.00053 -0.00456 -0.00961 -0.01427 -0.10094 D39 3.11811 -0.00022 -0.00185 -0.00414 -0.00613 3.11197 D40 3.01354 -0.00041 -0.00344 -0.00727 -0.01088 3.00266 D41 -0.06486 -0.00009 -0.00073 -0.00179 -0.00274 -0.06760 D42 2.86222 0.00024 0.00015 -0.00179 -0.00149 2.86073 D43 -0.23420 0.00008 -0.00112 -0.00447 -0.00533 -0.23953 D44 -0.63617 0.00035 0.00058 0.02576 0.02617 -0.61001 D45 1.45860 0.00051 0.00165 0.01648 0.01806 1.47666 D46 -2.77190 0.00114 0.00568 0.01440 0.02040 -2.75150 D47 2.44067 0.00000 -0.00226 0.01978 0.01731 2.45798 D48 -1.74775 0.00016 -0.00120 0.01050 0.00921 -1.73854 D49 0.30494 0.00079 0.00284 0.00842 0.01155 0.31649 D50 1.06957 -0.00087 -0.00505 -0.02852 -0.03341 1.03615 D51 -1.13892 -0.00108 -0.00956 -0.03603 -0.04561 -1.18453 D52 3.11830 -0.00130 -0.00875 -0.04930 -0.05804 3.06025 D53 -1.04411 -0.00101 -0.00600 -0.02667 -0.03245 -1.07657 D54 3.03058 -0.00122 -0.01051 -0.03417 -0.04464 2.98594 D55 1.00461 -0.00144 -0.00970 -0.04745 -0.05708 0.94753 D56 2.99469 -0.00080 -0.00507 -0.01885 -0.02386 2.97083 D57 0.78620 -0.00101 -0.00959 -0.02636 -0.03605 0.75015 D58 -1.23977 -0.00122 -0.00878 -0.03963 -0.04849 -1.28826 D59 -1.12800 0.00059 0.00221 0.01942 0.02151 -1.10648 D60 0.99771 0.00016 0.00017 0.01403 0.01430 1.01201 D61 3.02838 0.00045 0.00161 0.01917 0.02090 3.04929 D62 0.94578 0.00077 0.00487 0.02119 0.02583 0.97160 D63 3.07149 0.00034 0.00283 0.01580 0.01861 3.09010 D64 -1.18103 0.00064 0.00427 0.02094 0.02522 -1.15581 D65 -3.04120 -0.00011 -0.00072 0.01946 0.01817 -3.02303 D66 -0.91548 -0.00055 -0.00276 0.01406 0.01096 -0.90453 D67 1.11518 -0.00025 -0.00133 0.01920 0.01756 1.13275 D68 1.67494 -0.00121 -0.00755 -0.02214 -0.02913 1.64581 D69 -2.46836 0.00037 0.00233 -0.00993 -0.00749 -2.47584 D70 -0.43640 -0.00021 -0.00326 -0.00972 -0.01297 -0.44937 D71 -0.33442 -0.00121 -0.00876 -0.03429 -0.04221 -0.37662 D72 1.80547 0.00038 0.00112 -0.02208 -0.02056 1.78491 D73 -2.44576 -0.00021 -0.00447 -0.02187 -0.02605 -2.47180 D74 -2.56096 -0.00082 -0.00614 -0.02210 -0.02742 -2.58839 D75 -0.42107 0.00076 0.00375 -0.00989 -0.00578 -0.42685 D76 1.61088 0.00018 -0.00185 -0.00969 -0.01126 1.59962 D77 -1.06498 0.00047 0.00225 0.00145 0.00377 -1.06121 D78 -3.12674 -0.00009 -0.00005 -0.00399 -0.00393 -3.13067 D79 1.10935 0.00022 0.00200 0.00382 0.00567 1.11502 D80 1.09824 0.00101 0.00234 0.02337 0.02498 1.12321 D81 -0.96352 0.00045 0.00004 0.01792 0.01728 -0.94624 D82 -3.01061 0.00075 0.00209 0.02573 0.02688 -2.98373 D83 -3.09978 0.00049 0.00159 0.00566 0.00722 -3.09256 D84 1.12165 -0.00007 -0.00071 0.00022 -0.00048 1.12117 D85 -0.92545 0.00023 0.00134 0.00803 0.00912 -0.91633 D86 -1.13043 0.00303 0.02634 0.05922 0.08585 -1.04458 D87 1.06503 -0.00061 -0.00305 0.02845 0.02578 1.09080 D88 3.07401 0.00197 0.00589 0.06044 0.06624 3.14025 D89 3.03609 0.00308 0.02588 0.04725 0.07361 3.10969 D90 -1.05165 -0.00056 -0.00351 0.01648 0.01353 -1.03811 D91 0.95734 0.00202 0.00544 0.04848 0.05400 1.01133 D92 0.91882 0.00360 0.02814 0.07509 0.10326 1.02209 D93 3.11428 -0.00004 -0.00125 0.04431 0.04319 -3.12572 D94 -1.15993 0.00254 0.00769 0.07631 0.08366 -1.07627 D95 1.17334 -0.00012 0.00333 0.01917 0.02229 1.19564 D96 -2.86124 0.00047 0.00663 0.03389 0.04045 -2.82080 D97 -1.02794 0.00011 0.00125 0.01490 0.01616 -1.01178 D98 1.22066 0.00070 0.00454 0.02962 0.03432 1.25497 D99 -3.09526 0.00033 0.00312 0.01966 0.02254 -3.07271 D100 -0.84666 0.00092 0.00642 0.03438 0.04069 -0.80596 D101 -1.22717 0.00005 0.00000 -0.00878 -0.00871 -1.23587 D102 3.05621 -0.00036 -0.00232 -0.01163 -0.01390 3.04231 D103 0.89409 -0.00035 -0.00158 -0.01135 -0.01286 0.88123 D104 2.80216 -0.00036 -0.00188 -0.02468 -0.02660 2.77557 D105 0.80236 -0.00078 -0.00420 -0.02753 -0.03180 0.77056 D106 -1.35976 -0.00076 -0.00345 -0.02725 -0.03076 -1.39052 D107 2.97474 -0.00014 -0.00081 -0.00339 -0.00413 2.97061 D108 -1.19362 -0.00018 -0.00035 -0.00428 -0.00456 -1.19818 D109 0.92987 -0.00042 -0.00181 -0.00549 -0.00723 0.92264 D110 -1.07799 0.00056 0.00212 0.01609 0.01814 -1.05984 D111 1.03684 0.00051 0.00258 0.01519 0.01771 1.05455 D112 -3.12285 0.00027 0.00112 0.01398 0.01504 -3.10781 D113 -0.86255 0.00011 -0.00009 -0.00423 -0.00422 -0.86678 D114 -2.99110 0.00030 0.00122 0.00065 0.00185 -2.98925 D115 1.24747 -0.00012 -0.00116 -0.00519 -0.00641 1.24106 D116 1.25562 -0.00038 -0.00268 -0.00700 -0.00960 1.24602 D117 -0.87292 -0.00019 -0.00136 -0.00212 -0.00353 -0.87645 D118 -2.91754 -0.00061 -0.00374 -0.00796 -0.01178 -2.92933 D119 -3.00639 0.00026 0.00152 -0.00305 -0.00141 -3.00781 D120 1.14825 0.00045 0.00284 0.00183 0.00466 1.15291 D121 -0.89637 0.00003 0.00045 -0.00400 -0.00360 -0.89997 D122 1.00607 -0.00200 -0.00058 -0.01797 -0.01826 0.98781 D123 2.99753 0.00131 -0.00748 0.07437 0.06742 3.06496 D124 -1.12471 -0.00176 -0.00558 0.00344 -0.00201 -1.12672 D125 -1.21529 0.00144 0.02197 0.02212 0.04376 -1.17154 D126 0.77617 0.00475 0.01506 0.11446 0.12944 0.90561 D127 2.93712 0.00168 0.01697 0.04352 0.06001 2.99712 D128 3.05009 0.00089 0.01479 0.01546 0.03038 3.08047 D129 -1.24163 0.00420 0.00788 0.10780 0.11606 -1.12556 D130 0.91932 0.00113 0.00979 0.03687 0.04663 0.96595 D131 -0.57012 -0.00100 -0.01403 -0.05794 -0.07248 -0.64260 D132 2.47194 0.00114 0.00910 0.08490 0.09640 2.56834 D133 -2.67566 -0.00193 -0.02267 -0.09220 -0.11646 -2.79212 D134 0.36640 0.00020 0.00046 0.05063 0.05242 0.41882 D135 1.55021 0.00049 0.00005 -0.07498 -0.07649 1.47372 D136 -1.69092 0.00263 0.02318 0.06785 0.09239 -1.59852 D137 0.23180 0.00217 0.01728 0.07896 0.09568 0.32748 D138 -1.95289 0.00100 0.01079 0.06809 0.07821 -1.87468 D139 2.32360 0.00043 0.01525 0.06303 0.07754 2.40114 D140 -2.80967 -0.00042 -0.00830 -0.06607 -0.07245 -2.88212 D141 1.28882 -0.00159 -0.01479 -0.07694 -0.08991 1.19890 D142 -0.71788 -0.00216 -0.01033 -0.08200 -0.09059 -0.80846 D143 0.42670 0.00007 0.00262 0.00914 0.01160 0.43830 D144 -1.76663 0.00154 -0.00003 0.03113 0.03149 -1.73514 D145 2.51277 0.00001 -0.00082 0.01669 0.01613 2.52891 D146 0.99269 0.00006 0.00048 0.00891 0.00940 1.00209 D147 3.06608 0.00018 0.00133 0.00874 0.01008 3.07616 D148 -1.14337 0.00054 0.00246 0.01083 0.01328 -1.13009 Item Value Threshold Converged? Maximum Force 0.012368 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.250125 0.001800 NO RMS Displacement 0.045016 0.001200 NO Predicted change in Energy=-6.479142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038007 0.006351 -0.074198 2 6 0 0.081386 -0.033053 1.443544 3 6 0 1.245101 -0.079748 2.231191 4 6 0 1.159000 0.007851 3.625765 5 6 0 -0.061015 0.203114 4.296750 6 6 0 -1.205960 0.263206 3.500293 7 6 0 -1.114883 0.090257 2.129766 8 6 0 -2.490509 0.161049 1.524801 9 6 0 -2.388258 0.928140 0.192257 10 6 0 -1.391994 0.121812 -0.697634 11 1 0 -1.281378 0.642653 -1.656890 12 7 0 -1.915696 -1.222594 -1.013753 13 6 0 -2.198184 -1.996198 0.204437 14 1 0 -1.241896 -2.267000 0.667248 15 1 0 -2.676567 -2.937981 -0.088060 16 6 0 -3.057489 -1.256065 1.247021 17 1 0 -3.088555 -1.836786 2.177696 18 1 0 -4.095181 -1.159294 0.896421 19 6 0 -3.024300 -1.215743 -1.963168 20 1 0 -3.232998 -2.246041 -2.273403 21 1 0 -3.970005 -0.782939 -1.590835 22 1 0 -2.729624 -0.652133 -2.855807 23 6 0 -2.044067 2.409355 0.400154 24 6 0 -3.132655 3.080839 1.254288 25 6 0 -3.340638 2.403604 2.587391 26 6 0 -3.238000 0.861589 2.693327 27 1 0 -4.252788 0.468730 2.830364 28 8 0 -2.495864 0.532718 3.903693 29 8 0 -3.657114 3.038771 3.564825 30 1 0 -2.893828 4.120671 1.495175 31 1 0 -4.080174 3.068935 0.699485 32 1 0 -1.065470 2.543390 0.873301 33 1 0 -1.982534 2.906119 -0.578764 34 1 0 -3.372507 0.912939 -0.298794 35 8 0 -0.068954 0.407149 5.652248 36 6 0 -0.872046 -0.510353 6.396491 37 1 0 -0.554288 -1.546045 6.215764 38 1 0 -0.721897 -0.262714 7.450057 39 1 0 -1.934590 -0.405648 6.146208 40 1 0 2.059103 -0.019302 4.232943 41 1 0 2.222704 -0.170728 1.764136 42 1 0 0.641702 0.857861 -0.416700 43 1 0 0.504883 -0.884914 -0.511026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518873 0.000000 3 C 2.603710 1.405987 0.000000 4 C 3.866052 2.434136 1.399973 0.000000 5 C 4.376496 2.866503 2.460180 1.405982 0.000000 6 C 3.793471 2.444432 2.781355 2.382013 1.396013 7 C 2.488705 1.384617 2.368271 2.723114 2.412301 8 C 2.995685 2.580489 3.809429 4.213839 3.686179 9 C 2.609110 2.930656 4.286535 5.021847 4.773739 10 C 1.564259 2.603742 3.946252 5.021189 5.169332 11 H 2.156518 3.453460 4.692774 5.853620 6.093300 12 N 2.491992 3.382551 4.671873 5.700253 5.802924 13 C 3.014696 3.253576 4.431333 5.195419 5.113852 14 H 2.712198 2.710023 3.662668 4.437575 4.546342 15 H 4.004772 4.288440 5.378466 6.097705 5.994510 16 C 3.594636 3.374450 4.567777 5.003468 4.517622 17 H 4.271250 3.720344 4.676603 4.851940 4.221088 18 H 4.402735 4.360214 5.609424 6.034730 5.449118 19 C 3.799927 4.759172 6.091872 7.087549 7.069709 20 H 4.539741 5.449601 6.711003 7.692195 7.695892 21 H 4.357445 5.116986 6.503820 7.358326 7.135556 22 H 3.978785 5.173920 6.481019 7.587342 7.681927 23 C 3.214727 3.401700 4.512976 5.141151 4.897291 24 C 4.611991 4.479085 5.487112 5.786663 5.193539 25 C 4.924035 4.353841 5.227132 5.202365 4.303486 26 C 4.372969 3.657959 4.604115 4.575142 3.619086 27 H 5.202038 4.578222 5.557573 5.489311 4.448798 28 O 4.745650 3.607582 4.143332 3.702805 2.488297 29 O 6.007661 5.283211 5.961161 5.690795 4.637735 30 H 5.290201 5.109598 5.942724 6.154683 5.587567 31 H 5.190128 5.243523 6.373294 6.736639 6.107936 32 H 2.924378 2.877240 3.750127 4.353537 4.266828 33 H 3.570130 4.121677 5.218129 5.995603 5.896533 34 H 3.536093 3.982464 5.358036 6.062666 5.708665 35 O 5.741451 4.234332 3.696950 2.402903 1.370791 36 C 6.554769 5.066412 4.692276 3.474278 2.361296 37 H 6.505719 5.046515 4.611361 3.472469 2.643008 38 H 7.567316 6.064339 5.580244 4.270385 3.255319 39 H 6.538681 5.130111 5.054108 4.011722 2.702105 40 H 4.757831 3.419401 2.161774 1.086088 2.132708 41 H 2.860722 2.169557 1.087256 2.151516 3.430636 42 H 1.098555 2.137332 2.873069 4.163129 4.810314 43 H 1.096879 2.173789 2.952282 4.282283 4.961730 6 7 8 9 10 6 C 0.000000 7 C 1.384396 0.000000 8 C 2.358617 1.504441 0.000000 9 C 3.575342 2.465253 1.540960 0.000000 10 C 4.204426 2.841122 2.479414 1.560325 0.000000 11 H 5.171673 3.830355 3.437600 2.173943 1.097124 12 N 4.804991 3.499513 2.947733 2.510663 1.477032 13 C 4.117290 3.038704 2.546080 2.930534 2.439189 14 H 3.798602 2.777004 2.861791 3.427635 2.755332 15 H 5.028574 4.065444 3.498560 3.886978 3.374025 16 C 3.288401 2.523002 1.551399 2.516178 2.907594 17 H 3.115027 2.758836 2.185240 3.475227 3.870653 18 H 4.141407 3.459002 2.170976 2.786901 3.389612 19 C 5.945003 4.701448 3.787666 3.105904 2.460702 20 H 6.613681 5.415957 4.557601 4.107127 3.388078 21 H 5.886760 4.770436 3.575920 2.934132 2.874460 22 H 6.599955 5.292869 4.461857 3.450288 2.654422 23 C 3.862544 3.038611 2.553237 1.534824 2.619769 24 C 4.086044 3.712338 3.001784 2.513195 3.949145 25 C 3.157775 3.242681 2.623141 2.969964 4.449177 26 C 2.266813 2.328128 1.554012 2.642318 3.931111 27 H 3.126373 3.237365 2.214676 3.262995 4.555356 28 O 1.378123 2.291223 2.407758 3.733992 4.749694 29 O 3.703523 4.149225 3.715367 4.176000 5.639856 30 H 4.663629 4.451022 3.980221 3.485033 4.801541 31 H 4.896708 4.439728 3.415258 2.775404 4.226558 32 H 3.481388 2.756629 2.851445 2.196046 2.904909 33 H 4.922069 4.002253 3.495487 2.161362 2.848724 34 H 4.421442 3.416369 2.160731 1.100050 2.169652 35 O 2.438116 3.688125 4.791692 5.955006 6.492523 36 C 3.016265 4.315628 5.177216 6.546807 7.141190 37 H 3.327438 4.437019 5.354275 6.765181 7.160906 38 H 4.013919 5.346450 6.198082 7.541256 8.184239 39 H 2.824736 4.129123 4.689094 6.118361 6.885551 40 H 3.358158 3.809140 5.297692 6.083075 6.020015 41 H 3.867593 3.367682 4.730934 4.993924 4.383142 42 H 4.371534 3.187365 3.750429 3.091347 2.180965 43 H 4.509529 3.247827 3.769749 3.485977 2.155565 11 12 13 14 15 11 H 0.000000 12 N 2.072469 0.000000 13 C 3.356874 1.470459 0.000000 14 H 3.724144 2.090587 1.096364 0.000000 15 H 4.150749 2.092460 1.096066 1.754704 0.000000 16 C 3.897742 2.532965 1.540513 2.157430 2.180913 17 H 4.910962 3.455167 2.170696 2.424188 2.552648 18 H 4.205222 2.898780 2.185829 3.069327 2.478991 19 C 2.566168 1.459602 2.447466 3.346818 2.569640 20 H 3.540263 2.090322 2.696842 3.551388 2.358839 21 H 3.043910 2.178647 2.798990 3.839785 2.928399 22 H 2.282825 2.093100 3.384381 4.151270 3.590034 23 C 2.816799 3.899572 4.412590 4.752169 5.406700 24 C 4.224564 5.014433 5.267991 5.702540 6.183536 25 C 5.035417 5.305469 5.132438 5.468656 6.010953 26 C 4.775007 4.453622 3.929724 4.228179 4.742157 27 H 5.384698 4.806226 4.146415 4.607468 4.754719 28 O 5.692727 5.253474 4.490938 4.459309 5.292684 29 O 6.217058 6.492699 6.226684 6.510025 7.072949 30 H 4.963076 5.983473 6.290152 6.649563 7.237293 31 H 4.390058 5.102683 5.426097 6.043928 6.218793 32 H 3.171953 4.297265 4.726338 4.818032 5.793555 33 H 2.603316 4.152102 4.969166 5.372359 5.905589 34 H 2.508047 2.682156 3.177318 3.947752 3.918970 35 O 7.412754 7.106482 6.323633 5.777291 7.137273 36 C 8.145791 7.517194 6.504453 6.003901 7.155353 37 H 8.203520 7.363693 6.248286 5.637252 6.795568 38 H 9.168925 8.601314 7.594959 7.091831 8.234136 39 H 7.900251 7.206442 6.156620 5.827818 6.769737 40 H 6.803464 6.691395 6.185585 5.353776 7.043886 41 H 4.964231 5.094060 5.030830 4.195351 5.923781 42 H 2.298396 3.350381 4.073870 3.806263 5.052458 43 H 2.614802 2.495189 3.008889 2.519867 3.809936 16 17 18 19 20 16 C 0.000000 17 H 1.097432 0.000000 18 H 1.099586 1.764641 0.000000 19 C 3.210613 4.187669 3.054050 0.000000 20 H 3.661180 4.472207 3.460081 1.096045 0.000000 21 H 3.018271 4.011155 2.518681 1.104676 1.774752 22 H 4.159979 5.183472 4.025068 1.096036 1.770063 23 C 3.896089 4.720204 4.145914 4.437058 5.498561 24 C 4.337562 5.003765 4.362712 5.368835 6.389861 25 C 3.907677 4.267587 4.015340 5.823000 6.727414 26 C 2.570767 2.751261 2.836829 5.103325 5.858822 27 H 2.628808 2.663986 2.532871 5.227291 5.870127 28 O 3.251627 2.990803 3.803210 6.144625 6.813324 29 O 4.917050 5.100828 4.993599 7.004288 7.886318 30 H 5.384948 5.999588 5.447916 6.360384 7.406230 31 H 4.477869 5.218670 4.232840 5.153937 6.148556 32 H 4.306235 4.998026 4.784302 5.100358 6.126873 33 H 4.670417 5.596115 4.813214 4.471196 5.565987 34 H 2.682044 3.711417 2.498989 2.724458 3.727961 35 O 5.577064 5.121108 6.425117 8.328409 8.936808 36 C 5.643518 4.946774 6.407846 8.661043 9.151709 37 H 5.571222 4.776299 6.401790 8.550145 8.929246 38 H 6.702193 5.989705 7.425163 9.737460 10.236449 39 H 5.097661 4.373658 5.726814 8.222269 8.715662 40 H 6.051845 5.833153 7.092755 8.103348 8.677398 41 H 5.415330 5.581779 6.453360 6.520422 7.097417 42 H 4.573911 5.282692 5.313310 4.486755 5.300458 43 H 3.989860 4.587820 4.818380 3.830574 4.350908 21 22 23 24 25 21 H 0.000000 22 H 1.776460 0.000000 23 C 4.226584 4.521501 0.000000 24 C 4.870797 5.566902 1.538005 0.000000 25 C 5.292233 6.272102 2.542663 1.509659 0.000000 26 C 4.646972 5.774313 3.013254 2.647075 1.549054 27 H 4.603655 5.992403 3.814498 3.249897 2.152856 28 O 5.838997 6.866539 4.000084 3.730653 2.438546 29 O 6.425278 7.463747 3.607385 2.369685 1.207879 30 H 5.892963 6.460470 2.202220 1.093762 2.083482 31 H 4.482705 5.320755 2.161106 1.098062 2.133956 32 H 5.056951 5.185270 1.095211 2.169622 2.852023 33 H 4.310856 4.290014 1.099473 2.171033 3.481595 34 H 2.214130 3.066115 2.119562 2.677571 3.248563 35 O 8.312445 8.977095 5.957717 5.989736 4.907453 36 C 8.571407 9.437993 6.771587 6.667029 5.393916 37 H 8.555258 9.371476 7.189294 7.257567 6.043886 38 H 9.620736 10.506829 7.654359 7.441684 6.132909 39 H 8.009188 9.040416 6.399482 6.125507 4.747004 40 H 8.417225 8.578039 6.117569 6.740743 6.142925 41 H 7.069672 6.789785 5.169391 6.285897 6.185119 42 H 5.033752 4.426643 3.207451 4.688241 5.222348 43 H 4.604455 4.001777 4.263755 5.663499 5.933176 26 27 28 29 30 26 C 0.000000 27 H 1.096773 0.000000 28 O 1.457363 2.059833 0.000000 29 O 2.382286 2.738498 2.782738 0.000000 30 H 3.489362 4.119002 4.339671 2.456942 0.000000 31 H 3.091447 3.366230 4.382851 2.896560 1.773891 32 H 3.295578 4.277067 3.907954 3.769128 2.493479 33 H 4.057447 4.766243 5.097937 4.471146 2.570373 34 H 2.995584 3.280830 4.309753 4.419018 3.706347 35 O 4.359424 5.046909 2.993844 4.915044 6.249113 36 C 4.603627 5.010518 3.152590 5.326464 7.039665 37 H 5.040493 5.403625 3.665603 6.138041 7.737512 38 H 5.497391 5.860356 4.044301 5.883054 7.706618 39 H 3.902199 4.139252 2.494882 4.636232 6.560474 40 H 5.586205 6.484241 4.600094 6.517157 7.011867 41 H 5.634568 6.593766 5.228520 6.936542 6.683363 42 H 4.972361 5.886500 5.349378 6.252098 5.176985 43 H 5.227555 5.969311 5.523035 7.023538 6.374321 31 32 33 34 35 31 H 0.000000 32 H 3.065103 0.000000 33 H 2.461814 1.755298 0.000000 34 H 2.479048 3.058529 2.446053 0.000000 35 O 6.906870 5.328686 6.980841 6.825261 0.000000 36 C 7.453809 6.314141 7.845995 7.287312 1.428518 37 H 8.009947 6.747347 8.247864 7.511886 2.089992 38 H 8.243066 7.158629 8.723111 8.273608 2.026615 39 H 6.807573 6.103748 7.496356 6.733820 2.094095 40 H 7.727436 5.255239 6.931482 7.134992 2.593245 41 H 7.166252 4.355698 5.713159 6.061056 4.550061 42 H 5.332058 2.723885 3.332903 4.016318 6.127014 43 H 6.174222 4.016919 4.534728 4.279191 6.323343 36 37 38 39 40 36 C 0.000000 37 H 1.098312 0.000000 38 H 1.092644 1.788438 0.000000 39 H 1.096633 1.791808 1.786359 0.000000 40 H 3.676100 3.618334 4.259464 4.445159 0.000000 41 H 5.581356 5.424037 6.403814 6.044902 2.478851 42 H 7.112174 7.155329 8.062317 7.162786 4.939395 43 H 7.053370 6.841685 8.079045 7.106300 5.066569 41 42 43 41 H 0.000000 42 H 2.883332 0.000000 43 H 2.938934 1.750680 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507747 -1.677618 1.372968 2 6 0 0.050313 -1.561592 0.961386 3 6 0 -1.008661 -2.340499 1.460063 4 6 0 -2.329090 -2.058464 1.090134 5 6 0 -2.667152 -0.969852 0.267075 6 6 0 -1.606413 -0.196287 -0.207565 7 6 0 -0.299944 -0.537599 0.097718 8 6 0 0.638292 0.431261 -0.568887 9 6 0 1.791402 0.730099 0.408656 10 6 0 2.472789 -0.641159 0.708623 11 1 0 3.296764 -0.474145 1.413501 12 7 0 3.078383 -1.221398 -0.507190 13 6 0 2.083655 -1.408135 -1.573911 14 1 0 1.417922 -2.228568 -1.281161 15 1 0 2.605675 -1.742518 -2.477816 16 6 0 1.227663 -0.163235 -1.875048 17 1 0 0.416952 -0.431780 -2.564243 18 1 0 1.829080 0.609460 -2.375378 19 6 0 4.282033 -0.528005 -0.955373 20 1 0 4.759480 -1.119097 -1.745290 21 1 0 4.127080 0.491636 -1.351139 22 1 0 4.987828 -0.456491 -0.119888 23 6 0 1.320746 1.520781 1.637065 24 6 0 0.714637 2.862011 1.190753 25 6 0 -0.421578 2.700858 0.209878 26 6 0 -0.363229 1.583047 -0.860945 27 1 0 -0.174601 2.059894 -1.830454 28 8 0 -1.679010 0.962748 -0.949581 29 8 0 -1.348029 3.475801 0.198744 30 1 0 0.294239 3.429993 2.025605 31 1 0 1.500244 3.471951 0.725420 32 1 0 0.590034 0.962753 2.232171 33 1 0 2.179588 1.704364 2.298524 34 1 0 2.526322 1.371527 -0.099844 35 8 0 -3.985306 -0.668796 0.041461 36 6 0 -4.370090 -0.633898 -1.333816 37 1 0 -4.156842 -1.592625 -1.825404 38 1 0 -5.447325 -0.451388 -1.345046 39 1 0 -3.858854 0.173629 -1.871537 40 1 0 -3.147310 -2.655024 1.482843 41 1 0 -0.813200 -3.159852 2.147509 42 1 0 1.570004 -1.568123 2.464279 43 1 0 1.908282 -2.674122 1.150044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4466922 0.2706074 0.2173465 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1969.3592413916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.02D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002544 -0.001984 -0.002226 Ang= 0.45 deg. 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) = -978.944973039 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000318137 0.000072435 -0.000536067 2 6 0.000445056 0.000104542 0.000447688 3 6 -0.000855196 0.000526124 0.000350366 4 6 0.000365387 0.000885805 -0.000469710 5 6 -0.001169091 0.000883412 0.000071327 6 6 -0.000746079 -0.000225159 0.000128957 7 6 0.000718144 -0.000342796 -0.001757934 8 6 -0.001213618 0.001113851 0.002154779 9 6 -0.000484884 0.001209325 0.000564262 10 6 0.001820866 0.000032314 0.000590451 11 1 -0.000423480 -0.000342000 -0.000034306 12 7 -0.001373521 0.000630699 0.001466704 13 6 0.000217233 -0.001078305 -0.000451206 14 1 0.000052390 0.000051607 -0.000135459 15 1 -0.000232308 0.000384864 -0.000178918 16 6 -0.000386544 -0.000292271 -0.000418213 17 1 0.000043564 -0.000001995 0.000005072 18 1 0.000292994 0.000279754 -0.000283247 19 6 0.001406275 -0.000709859 -0.000447016 20 1 -0.000075369 0.000117224 0.000099317 21 1 -0.000218688 0.000208474 0.000011124 22 1 -0.000093134 -0.000106670 0.000026820 23 6 -0.000527050 0.001100299 -0.005117887 24 6 0.008682123 0.000484013 -0.003419540 25 6 -0.006089734 -0.006419081 0.000256454 26 6 0.000998947 -0.001500039 -0.003835787 27 1 0.000549144 0.001196367 0.000594156 28 8 0.000502313 -0.001132439 0.001698491 29 8 -0.000470401 0.004794723 0.010096078 30 1 -0.001663313 0.001755544 -0.003351848 31 1 -0.002227362 0.000242065 0.000707859 32 1 0.000318411 -0.001919375 0.001210079 33 1 -0.000280636 0.000339422 0.001151104 34 1 0.000617664 -0.001374799 -0.001442387 35 8 0.002999202 -0.001904525 -0.000057857 36 6 -0.002335472 0.000927724 0.000495814 37 1 0.000162265 0.000100249 0.000121914 38 1 0.000128880 0.000089970 -0.000276775 39 1 0.000493846 -0.000159722 0.000061670 40 1 -0.000031329 -0.000257048 0.000122520 41 1 0.000028863 -0.000184598 -0.000095794 42 1 -0.000347682 0.000251293 0.000195645 43 1 0.000083189 0.000168581 -0.000318701 ------------------------------------------------------------------- Cartesian Forces: Max 0.010096078 RMS 0.001824187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010811878 RMS 0.001026901 Search for a local minimum. Step number 5 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.06D-03 DEPred=-6.48D-03 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 1.4270D+00 1.5620D+00 Trust test= 7.82D-01 RLast= 5.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00518 0.00574 0.00714 0.00789 Eigenvalues --- 0.00930 0.01225 0.01252 0.01485 0.01806 Eigenvalues --- 0.01875 0.02130 0.02326 0.02420 0.02484 Eigenvalues --- 0.02659 0.02751 0.02780 0.02798 0.02828 Eigenvalues --- 0.02909 0.03247 0.03476 0.04021 0.04145 Eigenvalues --- 0.04197 0.04377 0.04579 0.04690 0.04817 Eigenvalues --- 0.04984 0.05400 0.05482 0.05636 0.05798 Eigenvalues --- 0.05849 0.06437 0.06610 0.06861 0.07346 Eigenvalues --- 0.07655 0.07831 0.07887 0.07997 0.08414 Eigenvalues --- 0.08529 0.09471 0.09630 0.09769 0.09812 Eigenvalues --- 0.10125 0.10578 0.10659 0.11070 0.11441 Eigenvalues --- 0.12223 0.13667 0.14387 0.15311 0.15971 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16034 0.17040 0.17686 0.19492 Eigenvalues --- 0.20770 0.22557 0.22992 0.23455 0.24286 Eigenvalues --- 0.24448 0.24930 0.24956 0.25000 0.25824 Eigenvalues --- 0.26457 0.27067 0.27275 0.27890 0.28074 Eigenvalues --- 0.29255 0.29380 0.30353 0.31448 0.31795 Eigenvalues --- 0.31865 0.31924 0.31944 0.31950 0.32003 Eigenvalues --- 0.32036 0.32044 0.32062 0.32070 0.32087 Eigenvalues --- 0.32096 0.32110 0.32130 0.32166 0.32380 Eigenvalues --- 0.33247 0.33323 0.34287 0.34661 0.34816 Eigenvalues --- 0.35314 0.37258 0.37851 0.43126 0.44353 Eigenvalues --- 0.46265 0.48353 0.50588 0.50737 0.55254 Eigenvalues --- 0.55361 0.56125 0.73940 RFO step: Lambda=-3.27366220D-03 EMin= 3.56427492D-03 Quartic linear search produced a step of 0.02982. Iteration 1 RMS(Cart)= 0.04577552 RMS(Int)= 0.00155134 Iteration 2 RMS(Cart)= 0.00219754 RMS(Int)= 0.00027143 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00027142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87025 0.00014 -0.00025 -0.00578 -0.00595 2.86430 R2 2.95602 -0.00047 -0.00014 -0.00702 -0.00711 2.94891 R3 2.07597 -0.00007 0.00010 0.00155 0.00165 2.07761 R4 2.07280 0.00003 0.00015 0.00260 0.00275 2.07555 R5 2.65693 -0.00069 -0.00069 -0.01330 -0.01400 2.64293 R6 2.61655 0.00010 -0.00044 -0.00709 -0.00758 2.60897 R7 2.64557 -0.00059 -0.00065 -0.01267 -0.01326 2.63231 R8 2.05462 0.00008 0.00010 0.00180 0.00190 2.05652 R9 2.65692 -0.00012 -0.00053 -0.01012 -0.01059 2.64633 R10 2.05241 0.00005 0.00012 0.00210 0.00222 2.05463 R11 2.63808 0.00064 -0.00058 -0.00875 -0.00933 2.62875 R12 2.59042 0.00021 -0.00015 -0.00190 -0.00205 2.58837 R13 2.61613 0.00081 -0.00039 -0.00502 -0.00543 2.61070 R14 2.60427 -0.00041 -0.00029 -0.00572 -0.00593 2.59835 R15 2.84298 0.00033 0.00000 0.00433 0.00422 2.84720 R16 2.91199 0.00077 0.00022 0.00838 0.00814 2.92014 R17 2.93172 0.00057 -0.00006 0.00066 0.00063 2.93235 R18 2.93666 0.00072 -0.00046 -0.00452 -0.00522 2.93144 R19 2.94859 0.00011 -0.00011 -0.00008 -0.00019 2.94840 R20 2.90040 -0.00074 0.00037 0.00385 0.00374 2.90414 R21 2.07879 0.00011 0.00013 0.00238 0.00251 2.08130 R22 2.07326 -0.00018 0.00017 0.00214 0.00231 2.07557 R23 2.79119 0.00009 0.00002 0.00021 0.00019 2.79138 R24 2.77877 -0.00068 0.00006 -0.00136 -0.00128 2.77748 R25 2.75825 -0.00057 -0.00004 -0.00215 -0.00219 2.75606 R26 2.07183 -0.00003 0.00008 0.00151 0.00159 2.07342 R27 2.07127 -0.00018 0.00012 0.00159 0.00171 2.07297 R28 2.91115 0.00026 -0.00005 -0.00104 -0.00109 2.91006 R29 2.07385 0.00000 0.00011 0.00200 0.00211 2.07596 R30 2.07792 -0.00016 0.00008 0.00099 0.00107 2.07898 R31 2.07122 -0.00012 0.00011 0.00165 0.00176 2.07298 R32 2.08753 0.00027 0.00009 0.00235 0.00244 2.08997 R33 2.07121 -0.00010 0.00012 0.00187 0.00199 2.07320 R34 2.90641 0.00090 -0.00020 0.00061 0.00065 2.90706 R35 2.06965 0.00058 0.00027 0.00586 0.00613 2.07578 R36 2.07770 -0.00088 -0.00041 -0.00758 -0.00799 2.06971 R37 2.85284 0.00910 -0.00367 0.03867 0.03535 2.88819 R38 2.06691 0.00057 0.00019 0.00386 0.00405 2.07096 R39 2.07504 0.00156 0.00027 0.00760 0.00788 2.08291 R40 2.92729 0.00105 0.00028 0.00579 0.00643 2.93372 R41 2.28256 0.01081 -0.00013 0.02348 0.02334 2.30590 R42 2.07260 -0.00087 0.00014 -0.00023 -0.00009 2.07251 R43 2.75402 0.00154 0.00028 0.00562 0.00593 2.75995 R44 2.69951 0.00047 0.00008 0.00176 0.00184 2.70135 R45 2.07551 -0.00008 0.00011 0.00162 0.00173 2.07724 R46 2.06480 -0.00023 0.00013 0.00176 0.00189 2.06669 R47 2.07234 -0.00050 0.00008 0.00007 0.00015 2.07249 A1 2.01117 -0.00014 -0.00018 -0.00727 -0.00764 2.00352 A2 1.89226 0.00019 0.00026 0.00470 0.00501 1.89727 A3 1.94412 0.00006 0.00009 0.00369 0.00381 1.94793 A4 1.89747 -0.00001 0.00015 0.00221 0.00241 1.89989 A5 1.86540 -0.00013 -0.00033 -0.00435 -0.00461 1.86079 A6 1.84601 0.00004 0.00002 0.00166 0.00165 1.84766 A7 2.19480 -0.00027 -0.00016 -0.00535 -0.00533 2.18948 A8 2.05811 0.00024 0.00013 0.00353 0.00351 2.06161 A9 2.02685 0.00004 0.00003 0.00184 0.00184 2.02869 A10 2.10026 0.00042 0.00001 0.00150 0.00145 2.10171 A11 2.10173 -0.00028 0.00000 -0.00119 -0.00119 2.10054 A12 2.08111 -0.00013 0.00000 -0.00017 -0.00018 2.08093 A13 2.13821 0.00012 0.00006 0.00017 0.00026 2.13847 A14 2.09944 0.00004 0.00000 0.00068 0.00067 2.10010 A15 2.04408 -0.00015 -0.00007 -0.00087 -0.00095 2.04313 A16 2.03239 -0.00013 -0.00005 -0.00076 -0.00083 2.03156 A17 2.09164 -0.00131 -0.00006 -0.00592 -0.00597 2.08567 A18 2.15676 0.00144 0.00010 0.00647 0.00657 2.16333 A19 2.10073 -0.00023 0.00000 0.00112 0.00103 2.10176 A20 2.22568 0.00003 -0.00013 -0.00407 -0.00409 2.22159 A21 1.95605 0.00021 0.00014 0.00317 0.00325 1.95930 A22 2.16350 -0.00020 -0.00009 -0.00471 -0.00470 2.15880 A23 2.20793 0.00010 0.00020 0.00684 0.00690 2.21483 A24 1.90928 0.00010 -0.00013 -0.00244 -0.00253 1.90674 A25 1.88650 -0.00026 0.00028 0.00159 0.00192 1.88841 A26 1.94248 0.00022 0.00000 0.00036 0.00037 1.94285 A27 1.73013 -0.00014 0.00007 -0.00104 -0.00103 1.72910 A28 1.90089 -0.00074 -0.00034 -0.01070 -0.01114 1.88975 A29 2.04626 0.00080 0.00003 0.01221 0.01212 2.05838 A30 1.95047 0.00017 0.00003 -0.00136 -0.00113 1.94934 A31 1.85283 0.00024 -0.00006 -0.00205 -0.00219 1.85064 A32 1.95861 0.00046 0.00049 0.00702 0.00712 1.96573 A33 1.89628 -0.00015 0.00024 0.01007 0.01031 1.90659 A34 2.01838 -0.00079 0.00007 -0.00874 -0.00832 2.01006 A35 1.88552 -0.00026 -0.00071 -0.01881 -0.01947 1.86605 A36 1.84881 0.00047 -0.00004 0.01262 0.01233 1.86115 A37 1.97636 0.00013 0.00026 0.00524 0.00538 1.98174 A38 1.86642 -0.00005 0.00004 -0.00048 -0.00039 1.86603 A39 1.92010 0.00039 0.00005 0.00274 0.00284 1.92295 A40 1.89410 -0.00001 0.00002 -0.00205 -0.00198 1.89213 A41 1.94555 -0.00032 -0.00027 -0.00085 -0.00118 1.94436 A42 1.85535 -0.00016 -0.00012 -0.00538 -0.00550 1.84984 A43 1.94945 0.00044 0.00033 0.01073 0.01090 1.96034 A44 1.98695 -0.00007 0.00010 0.00370 0.00368 1.99063 A45 1.97733 -0.00013 0.00011 0.00428 0.00434 1.98167 A46 1.88819 -0.00004 -0.00011 -0.00152 -0.00158 1.88661 A47 1.89105 -0.00012 -0.00009 -0.00272 -0.00280 1.88826 A48 1.99881 -0.00002 0.00003 -0.00129 -0.00136 1.99745 A49 1.85575 0.00014 0.00022 0.00533 0.00553 1.86128 A50 1.89602 -0.00006 -0.00005 -0.00026 -0.00032 1.89569 A51 1.92833 0.00012 0.00001 0.00095 0.00103 1.92936 A52 1.93497 0.00026 -0.00024 -0.00161 -0.00197 1.93300 A53 1.91969 0.00002 0.00001 0.00014 0.00016 1.91986 A54 1.89821 -0.00028 0.00000 -0.00224 -0.00218 1.89603 A55 1.91293 -0.00033 -0.00005 -0.00182 -0.00181 1.91112 A56 1.93147 0.00015 0.00014 0.00170 0.00184 1.93331 A57 1.86529 0.00018 0.00016 0.00403 0.00417 1.86946 A58 1.90109 0.00003 0.00007 0.00118 0.00125 1.90234 A59 2.01842 0.00002 -0.00013 -0.00201 -0.00214 2.01628 A60 1.90494 0.00011 0.00003 0.00125 0.00128 1.90622 A61 1.87621 -0.00004 0.00002 0.00016 0.00018 1.87638 A62 1.87974 -0.00003 0.00003 0.00022 0.00025 1.87999 A63 1.87884 -0.00010 -0.00001 -0.00071 -0.00072 1.87813 A64 1.91542 0.00052 0.00006 0.00932 0.00915 1.92458 A65 1.95735 -0.00085 -0.00100 -0.03653 -0.03781 1.91955 A66 1.90497 0.00006 0.00123 0.02743 0.02870 1.93367 A67 1.91673 -0.00028 -0.00085 -0.01778 -0.01907 1.89766 A68 1.91432 -0.00002 -0.00015 0.00102 0.00040 1.91472 A69 1.85391 0.00057 0.00081 0.01750 0.01873 1.87264 A70 1.97366 0.00085 0.00090 0.02031 0.02109 1.99475 A71 1.96365 -0.00074 -0.00016 -0.00089 -0.00289 1.96076 A72 1.90226 0.00077 -0.00014 0.00037 0.00055 1.90281 A73 1.83598 0.00152 0.00162 0.04722 0.04829 1.88426 A74 1.89908 -0.00148 -0.00077 -0.03254 -0.03323 1.86585 A75 1.88599 -0.00105 -0.00146 -0.03751 -0.03857 1.84742 A76 2.09189 -0.00315 0.00009 -0.01633 -0.01705 2.07484 A77 2.11154 0.00316 0.00065 0.02280 0.02132 2.13286 A78 2.07771 0.00008 -0.00067 -0.00004 -0.00274 2.07497 A79 2.01440 0.00141 -0.00035 0.00396 0.00394 2.01834 A80 1.95792 0.00042 0.00027 0.01145 0.01139 1.96932 A81 1.85233 -0.00013 -0.00019 -0.00273 -0.00286 1.84947 A82 1.87948 -0.00068 0.00051 -0.00209 -0.00166 1.87782 A83 1.89144 -0.00109 -0.00010 -0.00159 -0.00189 1.88954 A84 1.86144 -0.00008 -0.00016 -0.01068 -0.01074 1.85070 A85 1.85215 -0.00019 -0.00011 -0.00277 -0.00303 1.84912 A86 2.00737 0.00156 0.00011 0.00727 0.00738 2.01474 A87 1.93615 -0.00008 -0.00019 -0.00314 -0.00333 1.93282 A88 1.85411 -0.00037 0.00005 -0.00165 -0.00160 1.85251 A89 1.94387 0.00020 -0.00011 -0.00016 -0.00028 1.94360 A90 1.90989 0.00001 0.00008 0.00056 0.00063 1.91052 A91 1.91007 0.00008 0.00007 0.00202 0.00209 1.91216 A92 1.90877 0.00015 0.00010 0.00236 0.00246 1.91122 D1 -3.09440 -0.00034 -0.00078 -0.02617 -0.02690 -3.12130 D2 -0.04538 -0.00017 -0.00084 -0.02571 -0.02653 -0.07191 D3 -0.96403 -0.00030 -0.00050 -0.02470 -0.02522 -0.98924 D4 2.08499 -0.00013 -0.00056 -0.02424 -0.02484 2.06015 D5 1.06020 -0.00010 -0.00027 -0.01780 -0.01802 1.04218 D6 -2.17396 0.00007 -0.00033 -0.01735 -0.01765 -2.19161 D7 0.55502 0.00033 0.00087 0.03247 0.03327 0.58828 D8 2.64042 0.00036 0.00108 0.03271 0.03375 2.67417 D9 -1.63494 0.00035 0.00099 0.02749 0.02849 -1.60645 D10 -1.57255 0.00019 0.00054 0.02968 0.03020 -1.54235 D11 0.51285 0.00022 0.00075 0.02992 0.03068 0.54353 D12 2.52068 0.00021 0.00066 0.02470 0.02542 2.54610 D13 2.72543 0.00021 0.00061 0.02888 0.02945 2.75488 D14 -1.47236 0.00024 0.00082 0.02912 0.02994 -1.44242 D15 0.53547 0.00023 0.00072 0.02390 0.02467 0.56014 D16 3.04142 0.00033 0.00009 0.00450 0.00454 3.04596 D17 -0.08572 0.00003 -0.00030 -0.00679 -0.00712 -0.09284 D18 -0.00907 0.00015 0.00015 0.00396 0.00409 -0.00498 D19 -3.13620 -0.00015 -0.00024 -0.00733 -0.00758 3.13940 D20 -2.97353 -0.00028 0.00036 0.00458 0.00499 -2.96854 D21 0.08434 -0.00026 0.00006 -0.00081 -0.00071 0.08363 D22 0.08441 -0.00015 0.00030 0.00460 0.00493 0.08934 D23 -3.14091 -0.00013 0.00000 -0.00079 -0.00077 3.14150 D24 -0.05007 -0.00010 -0.00048 -0.01009 -0.01059 -0.06065 D25 -3.13195 -0.00026 -0.00032 -0.00982 -0.01014 3.14109 D26 3.07724 0.00019 -0.00010 0.00107 0.00094 3.07818 D27 -0.00465 0.00004 0.00007 0.00133 0.00139 -0.00326 D28 0.03567 -0.00001 0.00035 0.00685 0.00721 0.04288 D29 -3.03418 -0.00002 0.00043 0.00970 0.01013 -3.02405 D30 3.11934 0.00015 0.00020 0.00664 0.00684 3.12618 D31 0.04949 0.00014 0.00028 0.00949 0.00975 0.05924 D32 0.03676 0.00002 0.00009 0.00196 0.00207 0.03883 D33 -3.06044 -0.00023 -0.00003 -0.00453 -0.00455 -3.06499 D34 3.10366 -0.00010 0.00000 -0.00158 -0.00158 3.10208 D35 0.00646 -0.00036 -0.00012 -0.00807 -0.00820 -0.00174 D36 -2.16008 -0.00198 -0.00246 -0.10831 -0.11077 -2.27085 D37 1.05862 -0.00191 -0.00236 -0.10489 -0.10725 0.95137 D38 -0.10094 0.00007 -0.00043 -0.00771 -0.00816 -0.10910 D39 3.11197 0.00006 -0.00018 -0.00354 -0.00377 3.10821 D40 3.00266 0.00029 -0.00032 -0.00232 -0.00264 3.00002 D41 -0.06760 0.00027 -0.00008 0.00185 0.00175 -0.06585 D42 2.86073 -0.00016 -0.00004 -0.00181 -0.00189 2.85884 D43 -0.23953 -0.00039 -0.00016 -0.00782 -0.00803 -0.24756 D44 -0.61001 0.00075 0.00078 0.02430 0.02510 -0.58490 D45 1.47666 -0.00018 0.00054 0.01238 0.01287 1.48953 D46 -2.75150 0.00002 0.00061 0.01043 0.01118 -2.74032 D47 2.45798 0.00076 0.00052 0.01939 0.01991 2.47790 D48 -1.73854 -0.00018 0.00027 0.00748 0.00768 -1.73086 D49 0.31649 0.00002 0.00034 0.00552 0.00599 0.32248 D50 1.03615 -0.00057 -0.00100 -0.02377 -0.02478 1.01138 D51 -1.18453 -0.00005 -0.00136 -0.01587 -0.01736 -1.20189 D52 3.06025 -0.00081 -0.00173 -0.04179 -0.04357 3.01668 D53 -1.07657 -0.00025 -0.00097 -0.01887 -0.01985 -1.09642 D54 2.98594 0.00026 -0.00133 -0.01097 -0.01244 2.97350 D55 0.94753 -0.00049 -0.00170 -0.03689 -0.03864 0.90889 D56 2.97083 -0.00047 -0.00071 -0.01733 -0.01807 2.95276 D57 0.75015 0.00004 -0.00108 -0.00944 -0.01066 0.73949 D58 -1.28826 -0.00072 -0.00145 -0.03535 -0.03686 -1.32512 D59 -1.10648 0.00062 0.00064 0.02568 0.02629 -1.08019 D60 1.01201 0.00038 0.00043 0.02243 0.02283 1.03485 D61 3.04929 0.00045 0.00062 0.02607 0.02669 3.07597 D62 0.97160 -0.00003 0.00077 0.02105 0.02184 0.99344 D63 3.09010 -0.00027 0.00056 0.01780 0.01838 3.10848 D64 -1.15581 -0.00020 0.00075 0.02144 0.02223 -1.13358 D65 -3.02303 0.00056 0.00054 0.02750 0.02797 -2.99506 D66 -0.90453 0.00033 0.00033 0.02425 0.02451 -0.88002 D67 1.13275 0.00040 0.00052 0.02789 0.02836 1.16111 D68 1.64581 -0.00078 -0.00087 -0.01089 -0.01193 1.63387 D69 -2.47584 -0.00021 -0.00022 -0.00088 -0.00120 -2.47704 D70 -0.44937 -0.00016 -0.00039 -0.00934 -0.00988 -0.45926 D71 -0.37662 -0.00073 -0.00126 -0.01736 -0.01883 -0.39545 D72 1.78491 -0.00016 -0.00061 -0.00735 -0.00809 1.77682 D73 -2.47180 -0.00011 -0.00078 -0.01581 -0.01678 -2.48858 D74 -2.58839 -0.00054 -0.00082 -0.01157 -0.01250 -2.60088 D75 -0.42685 0.00004 -0.00017 -0.00155 -0.00176 -0.42861 D76 1.59962 0.00008 -0.00034 -0.01001 -0.01045 1.58917 D77 -1.06121 -0.00014 0.00011 -0.00914 -0.00889 -1.07010 D78 -3.13067 -0.00015 -0.00012 -0.01039 -0.01038 -3.14105 D79 1.11502 0.00023 0.00017 -0.00209 -0.00182 1.11320 D80 1.12321 0.00011 0.00074 -0.00764 -0.00705 1.11616 D81 -0.94624 0.00010 0.00052 -0.00888 -0.00854 -0.95478 D82 -2.98373 0.00048 0.00080 -0.00059 0.00002 -2.98372 D83 -3.09256 0.00003 0.00022 -0.01064 -0.01036 -3.10293 D84 1.12117 0.00002 -0.00001 -0.01188 -0.01185 1.10931 D85 -0.91633 0.00040 0.00027 -0.00359 -0.00329 -0.91962 D86 -1.04458 0.00067 0.00256 0.04153 0.04409 -1.00049 D87 1.09080 0.00011 0.00077 0.00049 0.00136 1.09216 D88 3.14025 0.00034 0.00198 0.01765 0.01928 -3.12365 D89 3.10969 0.00058 0.00220 0.04538 0.04775 -3.12575 D90 -1.03811 0.00002 0.00040 0.00434 0.00502 -1.03309 D91 1.01133 0.00024 0.00161 0.02150 0.02294 1.03428 D92 1.02209 0.00104 0.00308 0.06535 0.06852 1.09060 D93 -3.12572 0.00048 0.00129 0.02431 0.02579 -3.09993 D94 -1.07627 0.00070 0.00249 0.04147 0.04371 -1.03256 D95 1.19564 0.00033 0.00066 0.02633 0.02688 1.22251 D96 -2.82080 0.00049 0.00121 0.04538 0.04651 -2.77428 D97 -1.01178 0.00011 0.00048 0.01804 0.01854 -0.99324 D98 1.25497 0.00027 0.00102 0.03708 0.03818 1.29315 D99 -3.07271 0.00039 0.00067 0.02420 0.02484 -3.04788 D100 -0.80596 0.00055 0.00121 0.04325 0.04448 -0.76149 D101 -1.23587 -0.00009 -0.00026 -0.01324 -0.01351 -1.24938 D102 3.04231 -0.00017 -0.00041 -0.01730 -0.01774 3.02457 D103 0.88123 -0.00021 -0.00038 -0.01553 -0.01598 0.86525 D104 2.77557 -0.00028 -0.00079 -0.03185 -0.03268 2.74289 D105 0.77056 -0.00035 -0.00095 -0.03591 -0.03691 0.73365 D106 -1.39052 -0.00040 -0.00092 -0.03415 -0.03514 -1.42566 D107 2.97061 -0.00011 -0.00012 -0.00172 -0.00180 2.96881 D108 -1.19818 -0.00013 -0.00014 -0.00199 -0.00209 -1.20027 D109 0.92264 -0.00015 -0.00022 -0.00336 -0.00354 0.91910 D110 -1.05984 0.00034 0.00054 0.02087 0.02137 -1.03847 D111 1.05455 0.00032 0.00053 0.02060 0.02108 1.07563 D112 -3.10781 0.00030 0.00045 0.01923 0.01963 -3.08818 D113 -0.86678 0.00004 -0.00013 -0.00386 -0.00400 -0.87078 D114 -2.98925 0.00007 0.00006 -0.00178 -0.00172 -2.99097 D115 1.24106 -0.00004 -0.00019 -0.00662 -0.00683 1.23423 D116 1.24602 -0.00007 -0.00029 -0.00686 -0.00718 1.23885 D117 -0.87645 -0.00004 -0.00011 -0.00477 -0.00489 -0.88135 D118 -2.92933 -0.00015 -0.00035 -0.00962 -0.01000 -2.93933 D119 -3.00781 0.00013 -0.00004 -0.00006 -0.00011 -3.00791 D120 1.15291 0.00015 0.00014 0.00203 0.00217 1.15508 D121 -0.89997 0.00004 -0.00011 -0.00281 -0.00294 -0.90290 D122 0.98781 -0.00068 -0.00054 -0.03374 -0.03436 0.95345 D123 3.06496 0.00136 0.00201 0.04136 0.04317 3.10813 D124 -1.12672 0.00010 -0.00006 -0.00602 -0.00625 -1.13296 D125 -1.17154 0.00022 0.00130 0.01788 0.01917 -1.15237 D126 0.90561 0.00227 0.00386 0.09299 0.09670 1.00231 D127 2.99712 0.00100 0.00179 0.04560 0.04728 3.04440 D128 3.08047 -0.00029 0.00091 0.00639 0.00734 3.08781 D129 -1.12556 0.00175 0.00346 0.08149 0.08487 -1.04069 D130 0.96595 0.00049 0.00139 0.03411 0.03545 1.00140 D131 -0.64260 0.00100 -0.00216 0.01060 0.00870 -0.63390 D132 2.56834 -0.00055 0.00287 -0.09815 -0.09563 2.47272 D133 -2.79212 0.00037 -0.00347 -0.03296 -0.03714 -2.82926 D134 0.41882 -0.00118 0.00156 -0.14171 -0.14146 0.27736 D135 1.47372 0.00150 -0.00228 0.00146 -0.00056 1.47316 D136 -1.59852 -0.00006 0.00276 -0.10729 -0.10489 -1.70341 D137 0.32748 -0.00025 0.00285 0.01128 0.01407 0.34155 D138 -1.87468 -0.00130 0.00233 -0.00520 -0.00277 -1.87745 D139 2.40114 -0.00031 0.00231 0.00917 0.01155 2.41269 D140 -2.88212 0.00140 -0.00216 0.11885 0.11587 -2.76624 D141 1.19890 0.00035 -0.00268 0.10237 0.09904 1.29794 D142 -0.80846 0.00134 -0.00270 0.11674 0.11336 -0.69510 D143 0.43830 0.00036 0.00035 0.01101 0.01150 0.44980 D144 -1.73514 -0.00062 0.00094 0.00882 0.00957 -1.72557 D145 2.52891 0.00074 0.00048 0.01751 0.01785 2.54675 D146 1.00209 0.00033 0.00028 0.01441 0.01469 1.01678 D147 3.07616 0.00008 0.00030 0.01240 0.01270 3.08885 D148 -1.13009 0.00014 0.00040 0.01414 0.01454 -1.11555 Item Value Threshold Converged? Maximum Force 0.010812 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.302752 0.001800 NO RMS Displacement 0.045546 0.001200 NO Predicted change in Energy=-1.970478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035186 0.046282 -0.081164 2 6 0 0.080224 -0.019763 1.432449 3 6 0 1.242951 -0.075963 2.207649 4 6 0 1.167455 -0.019483 3.597411 5 6 0 -0.041883 0.165359 4.278880 6 6 0 -1.188635 0.239003 3.494900 7 6 0 -1.109924 0.086056 2.124129 8 6 0 -2.494597 0.163964 1.535334 9 6 0 -2.406657 0.927222 0.194602 10 6 0 -1.399163 0.129438 -0.690160 11 1 0 -1.306420 0.641087 -1.657620 12 7 0 -1.903366 -1.225513 -0.993164 13 6 0 -2.199993 -1.995624 0.223059 14 1 0 -1.247606 -2.264771 0.696745 15 1 0 -2.679233 -2.936113 -0.075527 16 6 0 -3.068137 -1.250076 1.253537 17 1 0 -3.111224 -1.830570 2.185194 18 1 0 -4.101063 -1.144413 0.889901 19 6 0 -2.979581 -1.253088 -1.977062 20 1 0 -3.168365 -2.293033 -2.270712 21 1 0 -3.941675 -0.821734 -1.643188 22 1 0 -2.663503 -0.705213 -2.873464 23 6 0 -2.074950 2.416000 0.382419 24 6 0 -3.123417 3.085590 1.287343 25 6 0 -3.314811 2.401489 2.640587 26 6 0 -3.224635 0.853568 2.717646 27 1 0 -4.240198 0.469704 2.872859 28 8 0 -2.471223 0.498151 3.917275 29 8 0 -3.500485 3.033022 3.668038 30 1 0 -2.900587 4.142669 1.471577 31 1 0 -4.100928 3.068274 0.778341 32 1 0 -1.086123 2.524384 0.848333 33 1 0 -2.037950 2.930923 -0.583525 34 1 0 -3.383243 0.883330 -0.312728 35 8 0 -0.029913 0.350159 5.636011 36 6 0 -0.927750 -0.479810 6.376613 37 1 0 -0.714498 -1.542803 6.195317 38 1 0 -0.755613 -0.248347 7.431530 39 1 0 -1.972518 -0.266072 6.120573 40 1 0 2.072291 -0.063767 4.198625 41 1 0 2.217737 -0.161761 1.731473 42 1 0 0.613451 0.920368 -0.413311 43 1 0 0.520556 -0.826303 -0.538715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515722 0.000000 3 C 2.590812 1.398581 0.000000 4 C 3.849451 2.422630 1.392957 0.000000 5 C 4.362350 2.855057 2.449292 1.400380 0.000000 6 C 3.784589 2.435297 2.769265 2.372443 1.391075 7 C 2.485191 1.380606 2.359925 2.714435 2.406232 8 C 3.004449 2.583418 3.805107 4.206714 3.680062 9 C 2.610498 2.934898 4.287001 5.024902 4.780577 10 C 1.560496 2.591586 3.926863 4.999298 5.151200 11 H 2.153814 3.450801 4.685484 5.845662 6.088300 12 N 2.491424 3.357389 4.633140 5.653126 5.761431 13 C 3.042689 3.250545 4.413339 5.160532 5.077102 14 H 2.755298 2.710066 3.643706 4.391777 4.493439 15 H 4.032714 4.288787 5.364409 6.065824 5.961174 16 C 3.618368 3.384946 4.568846 4.994832 4.507146 17 H 4.307998 3.745796 4.694464 4.856078 4.217594 18 H 4.412400 4.363755 5.606829 6.029375 5.447717 19 C 3.790992 4.744288 6.060298 7.056518 7.055415 20 H 4.530922 5.425356 6.665645 7.642201 7.662619 21 H 4.359907 5.126243 6.501189 7.362791 7.159163 22 H 3.955327 5.151579 6.440035 7.551072 7.667256 23 C 3.206734 3.417643 4.533190 5.175031 4.937728 24 C 4.592056 4.464033 5.468779 5.778363 5.193543 25 C 4.917053 4.341466 5.205612 5.183370 4.289095 26 C 4.371668 3.651922 4.591671 4.563623 3.611231 27 H 5.213870 4.580438 5.550241 5.477864 4.437946 28 O 4.740652 3.598955 4.128863 3.689205 2.478548 29 O 5.956349 5.209495 5.856510 5.577852 4.534153 30 H 5.273534 5.119825 5.958823 6.196099 5.645541 31 H 5.194095 5.238880 6.362876 6.725865 6.095616 32 H 2.874420 2.859063 3.746216 4.371190 4.292329 33 H 3.587675 4.154198 5.253221 6.038190 5.939327 34 H 3.527029 3.982063 5.354831 6.067381 5.723900 35 O 5.725615 4.221245 3.681769 2.392951 1.369708 36 C 6.550335 5.066795 4.717551 3.510804 2.366746 37 H 6.517777 5.063215 4.678110 3.551248 2.653857 38 H 7.559943 6.061341 5.595794 4.295467 3.258799 39 H 6.526099 5.123761 5.068170 4.035663 2.702835 40 H 4.741149 3.409104 2.156835 1.087265 2.128067 41 H 2.844726 2.162993 1.088261 2.145940 3.420843 42 H 1.099426 2.138927 2.873740 4.156457 4.797516 43 H 1.098336 2.174830 2.937241 4.263447 4.950651 6 7 8 9 10 6 C 0.000000 7 C 1.381521 0.000000 8 C 2.356070 1.506675 0.000000 9 C 3.584577 2.472277 1.545270 0.000000 10 C 4.191784 2.829446 2.480724 1.560227 0.000000 11 H 5.169527 3.827309 3.440111 2.173274 1.098346 12 N 4.774764 3.473799 2.945081 2.509653 1.477134 13 C 4.089174 3.022533 2.544146 2.930281 2.447690 14 H 3.755268 2.753683 2.856041 3.432836 2.771049 15 H 5.005117 4.053976 3.498491 3.882348 3.378455 16 C 3.282315 2.525426 1.551730 2.509886 2.909724 17 H 3.113649 2.771711 2.186484 3.473368 3.878202 18 H 4.145129 3.461832 2.170061 2.765162 3.379283 19 C 5.947789 4.701989 3.818399 3.130195 2.462766 20 H 6.600971 5.404801 4.580042 4.126501 3.390662 21 H 5.924891 4.799538 3.628861 2.965231 2.877039 22 H 6.604759 5.292981 4.496832 3.484801 2.657445 23 C 3.900309 3.064877 2.564563 1.536804 2.614475 24 C 4.088978 3.708311 2.998802 2.523169 3.952519 25 C 3.150685 3.238747 2.626948 2.996841 4.463833 26 C 2.264311 2.326658 1.551249 2.653350 3.933174 27 H 3.122850 3.241357 2.220264 3.277843 4.569723 28 O 1.374987 2.288740 2.405384 3.747875 4.744863 29 O 3.630587 4.096712 3.713722 4.206616 5.642716 30 H 4.718392 4.482010 3.999874 3.494816 4.799313 31 H 4.885275 4.432931 3.404167 2.792026 4.253561 32 H 3.498255 2.752030 2.833258 2.173041 2.863691 33 H 4.959971 4.035578 3.514847 2.180881 2.875367 34 H 4.441789 3.426645 2.173134 1.101376 2.155779 35 O 2.437078 3.683679 4.787994 5.965807 6.476419 36 C 2.981446 4.293834 5.129078 6.510312 7.108635 37 H 3.269846 4.402739 5.272310 6.706192 7.118634 38 H 3.990248 5.329716 6.161104 7.515387 8.155902 39 H 2.786347 4.103611 4.634859 6.060492 6.846258 40 H 3.349707 3.801640 5.291639 6.088944 5.999045 41 H 3.856638 3.359899 4.727648 4.993283 4.362462 42 H 4.357280 3.178789 3.745574 3.080691 2.180099 43 H 4.508465 3.252937 3.791234 3.490154 2.149813 11 12 13 14 15 11 H 0.000000 12 N 2.069309 0.000000 13 C 3.359712 1.469781 0.000000 14 H 3.740388 2.089466 1.097205 0.000000 15 H 4.145358 2.090498 1.096971 1.759733 0.000000 16 C 3.892939 2.530803 1.539936 2.157303 2.181829 17 H 4.912599 3.453546 2.169692 2.424270 2.553371 18 H 4.181854 2.895235 2.187078 3.071600 2.482709 19 C 2.547432 1.458443 2.449419 3.342527 2.557072 20 H 3.528708 2.090921 2.691670 3.534956 2.339153 21 H 3.014070 2.177216 2.809689 3.849110 2.919233 22 H 2.265496 2.093812 3.386511 4.145284 3.578494 23 C 2.811176 3.896445 4.416272 4.763708 5.405551 24 C 4.236730 5.027410 5.272964 5.700337 6.189962 25 C 5.060359 5.324610 5.140221 5.461304 6.022560 26 C 4.782013 4.454037 3.923106 4.209124 4.739300 27 H 5.400154 4.825006 4.154723 4.600917 4.767513 28 O 5.697074 5.235064 4.465391 4.416197 5.270665 29 O 6.236819 6.512505 6.232691 6.478476 7.093610 30 H 4.959267 5.990558 6.303037 6.662432 7.249255 31 H 4.431074 5.138493 5.437367 6.048923 6.229203 32 H 3.142474 4.256845 4.697036 4.794275 5.762686 33 H 2.632901 4.178741 4.994767 5.409156 5.923801 34 H 2.486084 2.664630 3.158406 3.935800 3.891021 35 O 7.410206 7.066720 6.285857 5.719877 7.102123 36 C 8.120880 7.471379 6.463940 5.962323 7.122585 37 H 8.172415 7.293033 6.170868 5.571332 6.717513 38 H 9.149160 8.558485 7.556538 7.047365 8.202457 39 H 7.859192 7.178479 6.150103 5.825651 6.783820 40 H 6.797654 6.641549 6.147324 5.303706 7.006834 41 H 4.954816 5.053584 5.015447 4.183530 5.911226 42 H 2.304823 3.357887 4.101639 3.852385 5.082156 43 H 2.596733 2.498257 3.057612 2.592672 3.860633 16 17 18 19 20 16 C 0.000000 17 H 1.098551 0.000000 18 H 1.100151 1.768722 0.000000 19 C 3.231815 4.204188 3.080424 0.000000 20 H 3.676702 4.480205 3.489804 1.096975 0.000000 21 H 3.055742 4.045233 2.558528 1.105967 1.776659 22 H 4.182433 5.201626 4.052455 1.097091 1.771826 23 C 3.896842 4.728342 4.127858 4.455078 5.514495 24 C 4.336150 4.997491 4.359665 5.431497 6.449137 25 C 3.913909 4.261355 4.031937 5.898390 6.795649 26 C 2.567767 2.738789 2.846174 5.151538 5.898134 27 H 2.636963 2.653059 2.560635 5.298953 5.936149 28 O 3.241621 2.971977 3.810432 6.169966 6.824068 29 O 4.935754 5.099497 5.052692 7.106985 7.984104 30 H 5.399752 6.019402 5.452772 6.404183 7.449477 31 H 4.465492 5.192053 4.214163 5.246316 6.237789 32 H 4.282420 4.985364 4.748859 5.083045 6.105054 33 H 4.681542 5.611553 4.799560 4.509387 5.604833 34 H 2.665315 3.698495 2.464411 2.738109 3.737534 35 O 5.567552 5.114508 6.429119 8.320447 8.908008 36 C 5.605396 4.915292 6.373038 8.636658 9.115062 37 H 5.481468 4.680618 6.306740 8.485418 8.846352 38 H 6.672243 5.964593 7.401883 9.719936 10.204686 39 H 5.084946 4.385374 5.715078 8.219493 8.715061 40 H 6.041925 5.834751 7.087012 8.066908 8.618957 41 H 5.417870 5.602554 6.449890 6.477372 7.040590 42 H 4.587298 5.309717 5.309268 4.480972 5.298869 43 H 4.033667 4.649522 4.847834 3.808142 4.331194 21 22 23 24 25 21 H 0.000000 22 H 1.777886 0.000000 23 C 4.250960 4.548531 0.000000 24 C 4.952246 5.647480 1.538350 0.000000 25 C 5.397486 6.362434 2.576197 1.528364 0.000000 26 C 4.726273 5.831397 3.035828 2.652910 1.552459 27 H 4.706549 6.073436 3.831273 3.256366 2.154550 28 O 5.901108 6.899217 4.041087 3.746564 2.442185 29 O 6.577455 7.580646 3.634303 2.410945 1.220231 30 H 5.952388 6.514412 2.202119 1.095907 2.137727 31 H 4.584901 5.444361 2.164902 1.102230 2.128508 32 H 5.055528 5.173993 1.098455 2.158297 2.862573 33 H 4.339296 4.342421 1.095245 2.168480 3.507929 34 H 2.233655 3.098204 2.131651 2.734536 3.321379 35 O 8.346373 8.969993 6.004174 5.996937 4.896026 36 C 8.574255 9.414221 6.755157 6.590425 5.287516 37 H 8.507453 9.313590 7.163291 7.163318 5.912290 38 H 9.634846 10.490075 7.650449 7.380560 6.043530 39 H 8.028843 9.031224 6.334857 5.993189 4.585622 40 H 8.418377 8.535434 6.157295 6.737165 6.125833 41 H 7.054237 6.732555 5.185746 6.266615 6.164886 42 H 5.029581 4.408321 3.177672 4.641615 5.191460 43 H 4.596888 3.950183 4.254135 5.649419 5.936046 26 27 28 29 30 26 C 0.000000 27 H 1.096728 0.000000 28 O 1.460500 2.054480 0.000000 29 O 2.393607 2.783897 2.747193 0.000000 30 H 3.532121 4.153170 4.410024 2.532911 0.000000 31 H 3.071436 3.340504 4.372000 2.951631 1.753774 32 H 3.295328 4.274179 3.929698 3.746811 2.509892 33 H 4.076929 4.780594 5.134521 4.497246 2.536910 34 H 3.034668 3.324668 4.344315 4.525640 3.746998 35 O 4.356204 5.037440 2.989305 4.807862 6.321899 36 C 4.521240 4.914283 3.063830 5.127897 7.022733 37 H 4.913001 5.245901 3.527187 5.923431 7.708262 38 H 5.434242 5.782682 3.981276 5.697857 7.707333 39 H 3.794904 4.028819 2.384798 4.385616 6.473907 40 H 5.576040 6.472230 4.586766 6.397457 7.061190 41 H 5.623419 6.588356 5.215319 6.830445 6.692750 42 H 4.953611 5.878769 5.333616 6.168078 5.126841 43 H 5.239495 5.998604 5.528179 6.982831 6.358945 31 32 33 34 35 31 H 0.000000 32 H 3.064272 0.000000 33 H 2.475766 1.766767 0.000000 34 H 2.545482 3.052521 2.464910 0.000000 35 O 6.896251 5.363272 7.026747 6.849568 0.000000 36 C 7.348375 6.293817 7.830016 7.254990 1.429494 37 H 7.878678 6.728324 8.229121 7.440630 2.089207 38 H 8.152057 7.150927 8.717411 8.255826 2.027003 39 H 6.647363 6.030659 7.427650 6.685703 2.094816 40 H 7.721182 5.281908 6.980774 7.142279 2.580053 41 H 7.160106 4.348655 5.747589 6.053260 4.534248 42 H 5.315911 2.655780 3.331851 3.998131 6.110102 43 H 6.185505 3.966412 4.545845 4.267735 6.309859 36 37 38 39 40 36 C 0.000000 37 H 1.099226 0.000000 38 H 1.093644 1.790399 0.000000 39 H 1.096713 1.793946 1.788793 0.000000 40 H 3.730545 3.733700 4.299161 4.482777 0.000000 41 H 5.618947 5.516446 6.429538 6.069045 2.473377 42 H 7.102033 7.176672 8.048712 7.126466 4.936263 43 H 7.073854 6.883742 8.092431 7.132698 5.042988 41 42 43 41 H 0.000000 42 H 2.888743 0.000000 43 H 2.911322 1.753629 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539814 -1.610811 1.408275 2 6 0 0.087370 -1.535300 0.981525 3 6 0 -0.947765 -2.331012 1.482892 4 6 0 -2.266270 -2.097132 1.099261 5 6 0 -2.630441 -1.031875 0.266392 6 6 0 -1.593268 -0.236531 -0.209830 7 6 0 -0.281369 -0.537165 0.101849 8 6 0 0.629768 0.451859 -0.577657 9 6 0 1.792683 0.777965 0.386264 10 6 0 2.482442 -0.584524 0.705895 11 1 0 3.319061 -0.397163 1.392427 12 7 0 3.076974 -1.185059 -0.505639 13 6 0 2.088022 -1.378524 -1.575592 14 1 0 1.423270 -2.200122 -1.280738 15 1 0 2.618575 -1.711409 -2.476173 16 6 0 1.229490 -0.137353 -1.881892 17 1 0 0.423190 -0.411388 -2.575866 18 1 0 1.830680 0.640798 -2.375232 19 6 0 4.300387 -0.530292 -0.954632 20 1 0 4.764041 -1.139830 -1.740026 21 1 0 4.173526 0.491676 -1.357932 22 1 0 5.006667 -0.471304 -0.117196 23 6 0 1.335751 1.582863 1.613097 24 6 0 0.653750 2.888643 1.170004 25 6 0 -0.504626 2.692608 0.192439 26 6 0 -0.402597 1.570674 -0.875728 27 1 0 -0.239735 2.052116 -1.847582 28 8 0 -1.700005 0.906242 -0.966972 29 8 0 -1.521735 3.364590 0.246211 30 1 0 0.283873 3.474421 2.019161 31 1 0 1.395646 3.527640 0.663856 32 1 0 0.620479 0.994023 2.203229 33 1 0 2.184885 1.812689 2.265563 34 1 0 2.536157 1.398183 -0.138719 35 8 0 -3.956780 -0.775875 0.039702 36 6 0 -4.327449 -0.626650 -1.332810 37 1 0 -4.072175 -1.529579 -1.905394 38 1 0 -5.411751 -0.484258 -1.341153 39 1 0 -3.840128 0.245262 -1.785654 40 1 0 -3.069780 -2.716942 1.489586 41 1 0 -0.732367 -3.138779 2.179619 42 1 0 1.596185 -1.458659 2.495662 43 1 0 1.964887 -2.606277 1.221988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4498534 0.2706975 0.2186369 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1970.9650542503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 2.93D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.002432 -0.000875 -0.009268 Ang= 1.10 deg. 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) = -978.945806489 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000073900 -0.001160115 -0.002116565 2 6 -0.000264218 0.000090896 -0.004609386 3 6 0.005161980 -0.000973890 -0.001877769 4 6 0.005579487 0.000884403 0.003810376 5 6 -0.001424374 0.001410724 0.004884943 6 6 -0.002368263 -0.000797776 0.000884306 7 6 -0.003025143 0.000832381 -0.002321359 8 6 -0.001004899 0.001499984 -0.001281432 9 6 -0.001775283 0.002118052 -0.002224692 10 6 0.001326402 -0.000266315 -0.001681718 11 1 -0.000332872 -0.000397033 0.000818829 12 7 -0.000574340 0.000053305 0.000205397 13 6 0.000582046 -0.000622145 -0.000961013 14 1 -0.000607164 -0.000251575 -0.000176139 15 1 0.000357085 0.000755201 0.000419286 16 6 -0.000245071 -0.000873990 0.000708681 17 1 -0.000163353 0.000410841 -0.000546170 18 1 0.000669041 -0.000049351 0.000076511 19 6 0.000538593 -0.000122862 -0.000265610 20 1 0.000022534 0.000737088 0.000244456 21 1 -0.000010657 -0.000010734 -0.000294146 22 1 -0.000275457 -0.000489614 0.000588073 23 6 0.002266562 -0.004051956 0.006831711 24 6 -0.005981090 0.000608437 -0.000336918 25 6 0.008759608 0.006609162 0.011641074 26 6 -0.003622663 0.001275641 -0.000544194 27 1 0.000479987 0.000119229 -0.000773173 28 8 -0.002953064 0.000662595 -0.000598711 29 8 -0.000738094 -0.005060150 -0.011763172 30 1 0.000214957 -0.001327246 0.001613835 31 1 -0.000318328 -0.000939910 -0.000642625 32 1 -0.000412820 0.000629686 -0.001625818 33 1 -0.000058434 -0.000095406 -0.000966641 34 1 0.000282754 -0.000599670 0.001008561 35 8 0.002378110 -0.002287234 0.000440132 36 6 -0.001955654 0.001050324 0.000693404 37 1 -0.000146865 0.000561498 0.000358195 38 1 0.000117028 -0.000168275 -0.000982294 39 1 0.001182217 -0.000558327 0.000548252 40 1 -0.000596413 -0.000006458 -0.000293315 41 1 -0.000476946 0.000013728 0.000106834 42 1 -0.000566067 -0.000127981 0.000522344 43 1 0.000053040 0.000914836 0.000477660 ------------------------------------------------------------------- Cartesian Forces: Max 0.011763172 RMS 0.002442192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012412493 RMS 0.001250009 Search for a local minimum. Step number 6 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.33D-04 DEPred=-1.97D-03 R= 4.23D-01 Trust test= 4.23D-01 RLast= 4.40D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00507 0.00571 0.00703 0.00897 Eigenvalues --- 0.00932 0.01236 0.01254 0.01484 0.01757 Eigenvalues --- 0.01811 0.02116 0.02311 0.02406 0.02461 Eigenvalues --- 0.02661 0.02757 0.02789 0.02806 0.02830 Eigenvalues --- 0.03223 0.03382 0.03542 0.04028 0.04156 Eigenvalues --- 0.04193 0.04450 0.04500 0.04636 0.04884 Eigenvalues --- 0.04991 0.05399 0.05540 0.05674 0.05820 Eigenvalues --- 0.05847 0.06460 0.06566 0.06874 0.07348 Eigenvalues --- 0.07643 0.07872 0.07914 0.07970 0.08456 Eigenvalues --- 0.08542 0.09545 0.09636 0.09797 0.09837 Eigenvalues --- 0.10143 0.10534 0.10675 0.11106 0.11554 Eigenvalues --- 0.12316 0.14156 0.14494 0.15388 0.15968 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16031 0.17045 0.17794 0.19135 Eigenvalues --- 0.20785 0.22547 0.22896 0.23602 0.24405 Eigenvalues --- 0.24457 0.24925 0.24969 0.25443 0.25885 Eigenvalues --- 0.26452 0.27019 0.27284 0.27884 0.28043 Eigenvalues --- 0.29258 0.29425 0.30408 0.31739 0.31797 Eigenvalues --- 0.31831 0.31924 0.31941 0.31950 0.32015 Eigenvalues --- 0.32035 0.32048 0.32063 0.32071 0.32088 Eigenvalues --- 0.32096 0.32113 0.32133 0.32159 0.32379 Eigenvalues --- 0.33271 0.33327 0.34279 0.34646 0.34842 Eigenvalues --- 0.35337 0.37251 0.38001 0.43121 0.45622 Eigenvalues --- 0.47048 0.49020 0.50604 0.50890 0.55245 Eigenvalues --- 0.55403 0.56135 0.80558 RFO step: Lambda=-1.57011349D-03 EMin= 4.08608365D-03 Quartic linear search produced a step of -0.32980. Iteration 1 RMS(Cart)= 0.02416617 RMS(Int)= 0.00072850 Iteration 2 RMS(Cart)= 0.00097005 RMS(Int)= 0.00029503 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00029503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86430 0.00082 0.00196 0.00116 0.00323 2.86753 R2 2.94891 0.00008 0.00235 -0.00332 -0.00091 2.94800 R3 2.07761 -0.00056 -0.00054 -0.00167 -0.00221 2.07540 R4 2.07555 -0.00090 -0.00091 -0.00220 -0.00311 2.07244 R5 2.64293 0.00585 0.00462 0.00796 0.01257 2.65551 R6 2.60897 0.00412 0.00250 0.00702 0.00951 2.61847 R7 2.63231 0.00529 0.00437 0.00714 0.01155 2.64386 R8 2.05652 -0.00048 -0.00063 -0.00102 -0.00165 2.05487 R9 2.64633 0.00512 0.00349 0.00770 0.01123 2.65756 R10 2.05463 -0.00066 -0.00073 -0.00152 -0.00225 2.05238 R11 2.62875 0.00655 0.00308 0.01083 0.01390 2.64265 R12 2.58837 0.00088 0.00067 0.00186 0.00254 2.59091 R13 2.61070 0.00431 0.00179 0.00920 0.01102 2.62172 R14 2.59835 0.00209 0.00195 0.00352 0.00560 2.60395 R15 2.84720 0.00091 -0.00139 0.00513 0.00360 2.85080 R16 2.92014 -0.00146 -0.00269 0.00398 0.00107 2.92120 R17 2.93235 0.00039 -0.00021 0.00211 0.00194 2.93428 R18 2.93144 0.00098 0.00172 0.00447 0.00596 2.93740 R19 2.94840 0.00135 0.00006 0.00418 0.00429 2.95269 R20 2.90414 -0.00217 -0.00123 -0.00571 -0.00706 2.89707 R21 2.08130 -0.00069 -0.00083 -0.00149 -0.00232 2.07898 R22 2.07557 -0.00094 -0.00076 -0.00287 -0.00363 2.07194 R23 2.79138 -0.00010 -0.00006 0.00070 0.00061 2.79198 R24 2.77748 -0.00017 0.00042 -0.00102 -0.00067 2.77681 R25 2.75606 -0.00039 0.00072 -0.00184 -0.00111 2.75494 R26 2.07342 -0.00054 -0.00052 -0.00153 -0.00206 2.07136 R27 2.07297 -0.00092 -0.00056 -0.00277 -0.00334 2.06964 R28 2.91006 0.00053 0.00036 0.00169 0.00200 2.91206 R29 2.07596 -0.00068 -0.00070 -0.00177 -0.00247 2.07349 R30 2.07898 -0.00065 -0.00035 -0.00204 -0.00240 2.07659 R31 2.07298 -0.00077 -0.00058 -0.00229 -0.00287 2.07012 R32 2.08997 -0.00008 -0.00080 0.00027 -0.00054 2.08944 R33 2.07320 -0.00080 -0.00066 -0.00233 -0.00299 2.07021 R34 2.90706 0.00041 -0.00021 0.00355 0.00345 2.91051 R35 2.07578 -0.00099 -0.00202 -0.00117 -0.00319 2.07259 R36 2.06971 0.00081 0.00264 -0.00023 0.00241 2.07212 R37 2.88819 -0.00345 -0.01166 0.04454 0.03304 2.92123 R38 2.07096 -0.00096 -0.00134 -0.00060 -0.00194 2.06903 R39 2.08291 0.00059 -0.00260 0.00454 0.00195 2.08486 R40 2.93372 -0.00116 -0.00212 -0.00310 -0.00512 2.92860 R41 2.30590 -0.01241 -0.00770 -0.00067 -0.00836 2.29754 R42 2.07251 -0.00060 0.00003 -0.00397 -0.00394 2.06858 R43 2.75995 -0.00019 -0.00196 0.00162 -0.00030 2.75964 R44 2.70135 0.00033 -0.00061 0.00146 0.00085 2.70220 R45 2.07724 -0.00063 -0.00057 -0.00186 -0.00243 2.07480 R46 2.06669 -0.00096 -0.00062 -0.00306 -0.00368 2.06301 R47 2.07249 -0.00136 -0.00005 -0.00440 -0.00445 2.06804 A1 2.00352 0.00031 0.00252 -0.00313 -0.00061 2.00291 A2 1.89727 -0.00044 -0.00165 -0.00207 -0.00373 1.89353 A3 1.94793 -0.00005 -0.00126 0.00224 0.00100 1.94893 A4 1.89989 -0.00009 -0.00080 -0.00126 -0.00204 1.89785 A5 1.86079 0.00019 0.00152 0.00274 0.00424 1.86503 A6 1.84766 0.00007 -0.00054 0.00187 0.00133 1.84899 A7 2.18948 0.00069 0.00176 0.00045 0.00227 2.19174 A8 2.06161 -0.00077 -0.00116 -0.00093 -0.00209 2.05952 A9 2.02869 0.00008 -0.00061 0.00071 0.00005 2.02874 A10 2.10171 0.00014 -0.00048 0.00158 0.00111 2.10281 A11 2.10054 -0.00018 0.00039 -0.00158 -0.00118 2.09936 A12 2.08093 0.00004 0.00006 0.00001 0.00008 2.08101 A13 2.13847 -0.00027 -0.00009 -0.00082 -0.00089 2.13757 A14 2.10010 0.00023 -0.00022 0.00152 0.00128 2.10138 A15 2.04313 0.00005 0.00031 -0.00031 -0.00001 2.04312 A16 2.03156 -0.00028 0.00027 -0.00034 -0.00008 2.03149 A17 2.08567 -0.00249 0.00197 -0.01134 -0.00937 2.07630 A18 2.16333 0.00276 -0.00217 0.01141 0.00925 2.17258 A19 2.10176 0.00021 -0.00034 0.00076 0.00038 2.10214 A20 2.22159 0.00134 0.00135 0.00187 0.00327 2.22487 A21 1.95930 -0.00155 -0.00107 -0.00264 -0.00373 1.95558 A22 2.15880 0.00014 0.00155 -0.00140 0.00022 2.15902 A23 2.21483 -0.00022 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-1.07272 D60 1.03485 0.00020 -0.00753 0.01803 0.01044 1.04528 D61 3.07597 0.00013 -0.00880 0.01935 0.01047 3.08645 D62 0.99344 -0.00026 -0.00720 0.01299 0.00592 0.99936 D63 3.10848 0.00006 -0.00606 0.01482 0.00889 3.11736 D64 -1.13358 -0.00002 -0.00733 0.01614 0.00892 -1.12466 D65 -2.99506 -0.00030 -0.00922 0.02193 0.01266 -2.98239 D66 -0.88002 0.00001 -0.00808 0.02376 0.01563 -0.86439 D67 1.16111 -0.00006 -0.00935 0.02508 0.01567 1.17678 D68 1.63387 -0.00042 0.00394 -0.03633 -0.03272 1.60115 D69 -2.47704 -0.00025 0.00040 -0.03031 -0.03006 -2.50710 D70 -0.45926 -0.00025 0.00326 -0.02709 -0.02395 -0.48321 D71 -0.39545 -0.00054 0.00621 -0.04145 -0.03559 -0.43104 D72 1.77682 -0.00036 0.00267 -0.03543 -0.03293 1.74390 D73 -2.48858 -0.00037 0.00553 -0.03221 -0.02682 -2.51540 D74 -2.60088 -0.00031 0.00412 -0.04060 -0.03679 -2.63768 D75 -0.42861 -0.00013 0.00058 -0.03458 -0.03413 -0.46274 D76 1.58917 -0.00014 0.00345 -0.03135 -0.02803 1.56114 D77 -1.07010 -0.00011 0.00293 -0.00728 -0.00427 -1.07437 D78 -3.14105 -0.00002 0.00342 -0.00653 -0.00310 3.13904 D79 1.11320 0.00013 0.00060 -0.00083 -0.00020 1.11300 D80 1.11616 -0.00073 0.00232 -0.00999 -0.00752 1.10864 D81 -0.95478 -0.00064 0.00282 -0.00925 -0.00635 -0.96114 D82 -2.98372 -0.00050 -0.00001 -0.00354 -0.00345 -2.98717 D83 -3.10293 0.00004 0.00342 -0.00197 0.00153 -3.10140 D84 1.10931 0.00013 0.00391 -0.00122 0.00270 1.11201 D85 -0.91962 0.00028 0.00109 0.00448 0.00560 -0.91402 D86 -1.00049 -0.00041 -0.01454 0.01817 0.00392 -0.99657 D87 1.09216 0.00083 -0.00045 0.02175 0.02142 1.11358 D88 -3.12365 0.00025 -0.00636 0.01964 0.01362 -3.11004 D89 -3.12575 -0.00072 -0.01575 0.02029 0.00470 -3.12105 D90 -1.03309 0.00052 -0.00166 0.02387 0.02220 -1.01090 D91 1.03428 -0.00006 -0.00757 0.02176 0.01439 1.04867 D92 1.09060 -0.00103 -0.02260 0.02308 0.00053 1.09113 D93 -3.09993 0.00022 -0.00850 0.02665 0.01803 -3.08190 D94 -1.03256 -0.00037 -0.01442 0.02455 0.01022 -1.02234 D95 1.22251 0.00028 -0.00886 0.01951 0.01064 1.23315 D96 -2.77428 0.00024 -0.01534 0.02942 0.01405 -2.76023 D97 -0.99324 0.00012 -0.00612 0.01459 0.00849 -0.98475 D98 1.29315 0.00008 -0.01259 0.02450 0.01190 1.30506 D99 -3.04788 0.00023 -0.00819 0.01991 0.01174 -3.03614 D100 -0.76149 0.00018 -0.01467 0.02982 0.01515 -0.74634 D101 -1.24938 -0.00001 0.00446 -0.01393 -0.00950 -1.25888 D102 3.02457 -0.00003 0.00585 -0.01444 -0.00861 3.01595 D103 0.86525 0.00025 0.00527 -0.01223 -0.00698 0.85827 D104 2.74289 0.00002 0.01078 -0.02320 -0.01242 2.73047 D105 0.73365 0.00000 0.01217 -0.02370 -0.01154 0.72212 D106 -1.42566 0.00028 0.01159 -0.02150 -0.00991 -1.43557 D107 2.96881 0.00002 0.00059 0.00508 0.00567 2.97449 D108 -1.20027 0.00004 0.00069 0.00507 0.00576 -1.19451 D109 0.91910 0.00009 0.00117 0.00526 0.00643 0.92553 D110 -1.03847 0.00010 -0.00705 0.01750 0.01045 -1.02802 D111 1.07563 0.00012 -0.00695 0.01749 0.01054 1.08617 D112 -3.08818 0.00017 -0.00647 0.01768 0.01121 -3.07698 D113 -0.87078 0.00007 0.00132 -0.00198 -0.00069 -0.87147 D114 -2.99097 -0.00016 0.00057 -0.00381 -0.00326 -2.99423 D115 1.23423 -0.00010 0.00225 -0.00576 -0.00351 1.23072 D116 1.23885 0.00032 0.00237 0.00051 0.00285 1.24170 D117 -0.88135 0.00009 0.00161 -0.00132 0.00028 -0.88106 D118 -2.93933 0.00015 0.00330 -0.00327 0.00003 -2.93930 D119 -3.00791 0.00014 0.00004 0.00071 0.00073 -3.00718 D120 1.15508 -0.00009 -0.00072 -0.00112 -0.00184 1.15324 D121 -0.90290 -0.00003 0.00097 -0.00307 -0.00209 -0.90499 D122 0.95345 0.00181 0.01133 0.03662 0.04833 1.00178 D123 3.10813 0.00030 -0.01424 0.05417 0.04008 -3.13498 D124 -1.13296 0.00121 0.00206 0.05387 0.05616 -1.07680 D125 -1.15237 0.00040 -0.00632 0.03943 0.03339 -1.11898 D126 1.00231 -0.00111 -0.03189 0.05698 0.02514 1.02745 D127 3.04440 -0.00020 -0.01559 0.05668 0.04122 3.08563 D128 3.08781 0.00061 -0.00242 0.03521 0.03298 3.12079 D129 -1.04069 -0.00090 -0.02799 0.05277 0.02473 -1.01597 D130 1.00140 0.00001 -0.01169 0.05247 0.04081 1.04221 D131 -0.63390 -0.00138 -0.00287 -0.08490 -0.08763 -0.72153 D132 2.47272 0.00098 0.03154 0.02830 0.05954 2.53226 D133 -2.82926 -0.00112 0.01225 -0.09721 -0.08437 -2.91363 D134 0.27736 0.00124 0.04665 0.01599 0.06280 0.34016 D135 1.47316 -0.00147 0.00018 -0.09375 -0.09332 1.37984 D136 -1.70341 0.00089 0.03459 0.01945 0.05386 -1.64955 D137 0.34155 0.00121 -0.00464 0.08673 0.08175 0.42330 D138 -1.87745 0.00145 0.00091 0.07757 0.07812 -1.79933 D139 2.41269 0.00168 -0.00381 0.07928 0.07497 2.48766 D140 -2.76624 -0.00099 -0.03822 -0.02271 -0.06089 -2.82713 D141 1.29794 -0.00075 -0.03266 -0.03187 -0.06452 1.23342 D142 -0.69510 -0.00052 -0.03739 -0.03016 -0.06766 -0.76277 D143 0.44980 0.00025 -0.00379 0.02600 0.02224 0.47204 D144 -1.72557 0.00013 -0.00316 0.03124 0.02838 -1.69719 D145 2.54675 0.00000 -0.00589 0.03321 0.02731 2.57406 D146 1.01678 0.00032 -0.00484 0.01218 0.00734 1.02413 D147 3.08885 -0.00014 -0.00419 0.00746 0.00328 3.09213 D148 -1.11555 -0.00009 -0.00479 0.00804 0.00323 -1.11232 Item Value Threshold Converged? Maximum Force 0.012412 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.159694 0.001800 NO RMS Displacement 0.024250 0.001200 NO Predicted change in Energy=-1.162063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036650 0.065637 -0.091220 2 6 0 0.087181 -0.011616 1.423398 3 6 0 1.256366 -0.078498 2.200070 4 6 0 1.183936 -0.037925 3.596673 5 6 0 -0.030124 0.134892 4.285099 6 6 0 -1.183501 0.222273 3.499161 7 6 0 -1.106103 0.090990 2.120202 8 6 0 -2.494401 0.174327 1.535822 9 6 0 -2.411937 0.930467 0.190067 10 6 0 -1.400471 0.132915 -0.694377 11 1 0 -1.316477 0.639218 -1.663266 12 7 0 -1.898672 -1.226393 -0.989248 13 6 0 -2.200512 -1.991251 0.228578 14 1 0 -1.252230 -2.264108 0.705842 15 1 0 -2.681880 -2.929164 -0.068202 16 6 0 -3.070306 -1.240107 1.255179 17 1 0 -3.120725 -1.817376 2.186932 18 1 0 -4.099439 -1.131357 0.885581 19 6 0 -2.965966 -1.265240 -1.981574 20 1 0 -3.153227 -2.307363 -2.262544 21 1 0 -3.931114 -0.828841 -1.664435 22 1 0 -2.641651 -0.731060 -2.881356 23 6 0 -2.086216 2.417281 0.373313 24 6 0 -3.134985 3.083236 1.283660 25 6 0 -3.252724 2.416143 2.673182 26 6 0 -3.212153 0.867876 2.727456 27 1 0 -4.237514 0.513783 2.874072 28 8 0 -2.469388 0.478455 3.922967 29 8 0 -3.486957 3.048348 3.684929 30 1 0 -2.945185 4.150527 1.437385 31 1 0 -4.127526 3.010595 0.807459 32 1 0 -1.090424 2.538328 0.816755 33 1 0 -2.068516 2.922997 -0.599462 34 1 0 -3.389129 0.873216 -0.312078 35 8 0 -0.004217 0.297594 5.646214 36 6 0 -0.946130 -0.480833 6.388904 37 1 0 -0.799004 -1.553052 6.204055 38 1 0 -0.749185 -0.264899 7.440752 39 1 0 -1.977166 -0.205703 6.146235 40 1 0 2.088199 -0.092672 4.195727 41 1 0 2.228930 -0.162054 1.720956 42 1 0 0.596503 0.953794 -0.413571 43 1 0 0.537373 -0.791562 -0.557285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517429 0.000000 3 C 2.599710 1.405235 0.000000 4 C 3.863618 2.434478 1.399068 0.000000 5 C 4.377377 2.867849 2.459256 1.406321 0.000000 6 C 3.795279 2.445021 2.780477 2.383688 1.398432 7 C 2.489361 1.385637 2.369887 2.727795 2.417941 8 C 3.010864 2.590710 3.817512 4.221649 3.692254 9 C 2.612017 2.941805 4.302856 5.047083 4.803671 10 C 1.560013 2.592097 3.934628 5.012130 5.164594 11 H 2.152040 3.452729 4.696807 5.863236 6.106725 12 N 2.494247 3.352634 4.630732 5.652043 5.758759 13 C 3.055806 3.252704 4.415360 5.158879 5.068178 14 H 2.779251 2.717100 3.647282 4.387220 4.478820 15 H 4.044722 4.290065 5.364805 6.060949 5.947392 16 C 3.629179 3.392228 4.578454 5.002640 4.507077 17 H 4.324897 3.759576 4.709861 4.866613 4.214910 18 H 4.415221 4.367019 5.614360 6.038184 5.451553 19 C 3.789509 4.742058 6.059916 7.060087 7.060505 20 H 4.530022 5.418198 6.657873 7.634904 7.654411 21 H 4.360992 5.133153 6.512093 7.380280 7.179377 22 H 3.948782 5.147333 6.437489 7.555158 7.676459 23 C 3.201965 3.424306 4.553988 5.206916 4.973819 24 C 4.588624 4.469898 5.488199 5.809023 5.228913 25 C 4.897630 4.314039 5.174839 5.153565 4.264684 26 C 4.375300 3.655089 4.597980 4.571828 3.617848 27 H 5.221329 4.591676 5.566668 5.497150 4.453839 28 O 4.750194 3.608886 4.142440 3.704037 2.489816 29 O 5.964200 5.220380 5.872060 5.599117 4.560496 30 H 5.283399 5.149648 6.009939 6.265404 5.721222 31 H 5.178877 5.222728 6.361458 6.729399 6.095272 32 H 2.865120 2.873497 3.777401 4.420151 4.350879 33 H 3.585322 4.165446 5.282157 6.078901 5.982266 34 H 3.526603 3.984914 5.366309 6.084524 5.741261 35 O 5.742266 4.235107 3.688689 2.392676 1.371049 36 C 6.576967 5.093539 4.749652 3.539761 2.375748 37 H 6.553545 5.100590 4.736111 3.609169 2.668842 38 H 7.580066 6.080477 5.614422 4.308761 3.261139 39 H 6.560102 5.157944 5.103345 4.064602 2.714923 40 H 4.755190 3.420007 2.162128 1.086073 2.132385 41 H 2.853404 2.167548 1.087388 2.150752 3.430209 42 H 1.098256 2.136792 2.886549 4.172606 4.810485 43 H 1.096690 2.175798 2.937417 4.270993 4.962767 6 7 8 9 10 6 C 0.000000 7 C 1.387355 0.000000 8 C 2.361241 1.508581 0.000000 9 C 3.600096 2.476962 1.545834 0.000000 10 C 4.200097 2.830240 2.484388 1.562497 0.000000 11 H 5.180944 3.828765 3.440609 2.172488 1.096424 12 N 4.770316 3.468766 2.948370 2.511229 1.477454 13 C 4.078077 3.018558 2.546563 2.929611 2.450304 14 H 3.740247 2.751046 2.859689 3.437478 2.779983 15 H 4.990268 4.048890 3.498528 3.877670 3.377933 16 C 3.276285 2.525505 1.552756 2.505854 2.911066 17 H 3.104021 2.775791 2.187032 3.469941 3.881346 18 H 4.143164 3.460994 2.168818 2.753638 3.373289 19 C 5.952170 4.703511 3.829726 3.137532 2.462212 20 H 6.593642 5.399192 4.584803 4.128966 3.389138 21 H 5.942805 4.811470 3.648579 2.973591 2.875785 22 H 6.614079 5.296154 4.511415 3.499583 2.658921 23 C 3.924777 3.069832 2.559079 1.533065 2.613147 24 C 4.111185 3.710754 2.989262 2.520547 3.952919 25 C 3.126817 3.212491 2.625715 3.013306 4.470394 26 C 2.264456 2.325458 1.554404 2.661317 3.940978 27 H 3.130928 3.248509 2.223643 3.272650 4.574681 28 O 1.377950 2.293172 2.406570 3.760605 4.752036 29 O 3.650633 4.106434 3.723416 4.225535 5.659638 30 H 4.773429 4.508692 4.002882 3.494130 4.803308 31 H 4.866957 4.401861 3.352912 2.766107 4.239503 32 H 3.545148 2.772847 2.841955 2.173557 2.857562 33 H 4.987571 4.042656 3.506565 2.170592 2.870514 34 H 4.451299 3.426379 2.168806 1.100151 2.156145 35 O 2.450759 3.699946 4.807445 5.997264 6.494592 36 C 2.983508 4.309802 5.136028 6.524257 7.124323 37 H 3.258231 4.413053 5.258384 6.703541 7.126893 38 H 3.995261 5.344371 6.173078 7.534326 8.170847 39 H 2.796439 4.129858 4.654876 6.079132 6.873224 40 H 3.359824 3.813804 5.305338 6.110920 6.011224 41 H 3.867093 3.368364 4.738912 5.007481 4.369598 42 H 4.360391 3.172271 3.736494 3.068490 2.177291 43 H 4.521506 3.263257 3.808634 3.496048 2.151439 11 12 13 14 15 11 H 0.000000 12 N 2.067307 0.000000 13 C 3.358565 1.469426 0.000000 14 H 3.747813 2.089993 1.096116 0.000000 15 H 4.140279 2.088342 1.095206 1.756514 0.000000 16 C 3.889100 2.531870 1.540996 2.157719 2.180626 17 H 4.910621 3.454098 2.170755 2.425792 2.552310 18 H 4.168506 2.892644 2.185634 3.069532 2.480178 19 C 2.539507 1.457853 2.449037 3.340184 2.551537 20 H 3.523510 2.088944 2.685756 3.525192 2.328936 21 H 2.998587 2.178243 2.815968 3.854169 2.918888 22 H 2.262187 2.092235 3.384431 4.141101 3.570311 23 C 2.810990 3.894625 4.412388 4.766709 5.397614 24 C 4.238463 5.026677 5.266579 5.698485 6.179142 25 C 5.070631 5.339936 5.148627 5.456844 6.034348 26 C 4.787935 4.463752 3.929684 4.211596 4.744935 27 H 5.397743 4.839797 4.174112 4.618422 4.788618 28 O 5.706229 5.230877 4.451994 4.399206 5.252280 29 O 6.254445 6.530236 6.244907 6.487770 7.103858 30 H 4.959438 5.991244 6.303744 6.674489 7.242800 31 H 4.430565 5.113512 5.391377 6.008339 6.175549 32 H 3.131808 4.253003 4.700567 4.806441 5.762756 33 H 2.629237 4.171117 4.985268 5.410748 5.908151 34 H 2.485227 2.662400 3.148061 3.930051 3.875277 35 O 7.434193 7.066883 6.278001 5.703256 7.087763 36 C 8.138127 7.476652 6.465636 5.964140 7.120489 37 H 8.183432 7.284200 6.153256 5.562496 6.691794 38 H 9.166373 8.562166 7.556593 7.043359 8.198659 39 H 7.882811 7.208543 6.185203 5.861778 6.821517 40 H 6.815811 6.638104 6.142956 5.296499 6.998602 41 H 4.966378 5.051250 5.019273 4.191368 5.913885 42 H 2.306553 3.363111 4.112047 3.876311 5.093568 43 H 2.589804 2.511968 3.090767 2.639424 3.895142 16 17 18 19 20 16 C 0.000000 17 H 1.097245 0.000000 18 H 1.098883 1.766923 0.000000 19 C 3.238532 4.207760 3.085978 0.000000 20 H 3.676995 4.476492 3.491274 1.095459 0.000000 21 H 3.071526 4.057950 2.573408 1.105682 1.774505 22 H 4.189725 5.205491 4.058965 1.095508 1.769002 23 C 3.888780 4.721414 4.111973 4.458746 5.514392 24 C 4.323920 4.983182 4.341825 5.440549 6.452477 25 C 3.925833 4.263396 4.061675 5.941512 6.832481 26 C 2.575133 2.740639 2.859495 5.175496 5.914872 27 H 2.656938 2.674637 2.584502 5.325322 5.959813 28 O 3.229806 2.951084 3.804507 6.176622 6.818281 29 O 4.946527 5.104253 5.067684 7.140569 8.010459 30 H 5.395163 6.017350 5.434620 6.404705 7.445610 31 H 4.403025 5.121123 4.142784 5.235522 6.217302 32 H 4.288207 4.997166 4.746104 5.080889 6.100653 33 H 4.666338 5.598417 4.771561 4.500776 5.594560 34 H 2.650297 3.681899 2.440746 2.745774 3.738455 35 O 5.571948 5.113936 6.440215 8.330519 8.902276 36 C 5.607473 4.916480 6.375978 8.646382 9.113454 37 H 5.454183 4.647314 6.273505 8.472489 8.820127 38 H 6.678319 5.969674 7.412504 9.731137 10.203187 39 H 5.117360 4.425076 5.747640 8.256005 8.746866 40 H 6.047611 5.843179 7.093856 8.067128 8.607362 41 H 5.427803 5.619256 6.456443 6.474001 7.031233 42 H 4.587310 5.315993 5.299766 4.480394 5.302294 43 H 4.062212 4.686651 4.867992 3.811345 4.338904 21 22 23 24 25 21 H 0.000000 22 H 1.775718 0.000000 23 C 4.253631 4.562174 0.000000 24 C 4.962805 5.669179 1.540177 0.000000 25 C 5.459400 6.413360 2.578786 1.545848 0.000000 26 C 4.762820 5.860106 3.034861 2.645435 1.549749 27 H 4.742843 6.100932 3.808568 3.216687 2.151544 28 O 5.921547 6.913133 4.062746 3.767472 2.435202 29 O 6.621598 7.623291 3.650633 2.427178 1.215805 30 H 5.948735 6.524841 2.207763 1.094881 2.151712 31 H 4.570569 5.460326 2.169666 1.103260 2.144661 32 H 5.056051 5.174092 1.096765 2.166830 2.852506 33 H 4.322005 4.345993 1.096519 2.170065 3.517022 34 H 2.240449 3.119874 2.133421 2.737730 3.363184 35 O 8.374661 8.985189 6.052377 6.049246 4.886712 36 C 8.595784 9.427360 6.773934 6.599787 5.245897 37 H 8.499866 9.306756 7.170634 7.152779 5.851693 38 H 9.661631 10.504506 7.676615 7.403500 6.015431 39 H 8.075443 9.067246 6.341811 5.983502 4.534669 40 H 8.433005 8.536048 6.191643 6.771127 6.094075 41 H 7.060568 6.725147 5.204767 6.284482 6.132077 42 H 5.024118 4.406170 3.155624 4.619428 5.146169 43 H 4.603753 3.938421 4.248047 5.647066 5.923691 26 27 28 29 30 26 C 0.000000 27 H 1.094643 0.000000 28 O 1.460340 2.056137 0.000000 29 O 2.397234 2.764932 2.774250 0.000000 30 H 3.537140 4.118264 4.459665 2.561204 0.000000 31 H 3.019195 3.243001 4.343678 2.948149 1.759029 32 H 3.308009 4.270306 3.974062 3.772256 2.534661 33 H 4.074287 4.751243 5.156437 4.514830 2.534586 34 H 3.044687 3.316701 4.351709 4.551575 3.741454 35 O 4.374382 5.064811 3.013197 4.852088 6.419394 36 C 4.512214 4.916961 3.053096 5.120781 7.068469 37 H 4.875542 5.213822 3.481460 5.894401 7.736798 38 H 5.437329 5.799081 3.985785 5.707820 7.769093 39 H 3.790226 4.041520 2.377662 4.350442 6.487455 40 H 5.583207 6.490701 4.601324 6.419446 7.137796 41 H 5.628427 6.603131 5.228125 6.843628 6.741679 42 H 4.937540 5.862587 5.332091 6.153008 5.117489 43 H 5.253780 6.023096 5.543123 6.995464 6.366409 31 32 33 34 35 31 H 0.000000 32 H 3.073615 0.000000 33 H 2.495320 1.763605 0.000000 34 H 2.523288 3.054654 2.455242 0.000000 35 O 6.911989 5.433636 7.082551 6.876788 0.000000 36 C 7.311899 6.339163 7.853856 7.259811 1.429943 37 H 7.812117 6.771064 8.242239 7.419940 2.089919 38 H 8.132811 7.200823 8.749191 8.268675 2.022806 39 H 6.593265 6.059651 7.436500 6.698322 2.096630 40 H 7.729544 5.333221 7.026120 7.159216 2.575737 41 H 7.162731 4.373529 5.776670 6.063630 4.539369 42 H 5.295072 2.621102 3.318831 3.987738 6.124741 43 H 6.170916 3.952958 4.537663 4.271888 6.321628 36 37 38 39 40 36 C 0.000000 37 H 1.097938 0.000000 38 H 1.091695 1.786404 0.000000 39 H 1.094358 1.790742 1.785277 0.000000 40 H 3.764020 3.808153 4.314000 4.510482 0.000000 41 H 5.654411 5.585824 6.449482 6.105428 2.479740 42 H 7.121203 7.212814 8.061419 7.141377 4.956398 43 H 7.109633 6.934081 8.117955 7.183545 5.048231 41 42 43 41 H 0.000000 42 H 2.909663 0.000000 43 H 2.906549 1.752260 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551487 -1.595914 1.421163 2 6 0 0.096595 -1.529382 0.995187 3 6 0 -0.940110 -2.333843 1.497948 4 6 0 -2.264928 -2.110074 1.107848 5 6 0 -2.633893 -1.049487 0.261232 6 6 0 -1.594922 -0.243183 -0.214189 7 6 0 -0.277013 -0.531230 0.109693 8 6 0 0.629724 0.461497 -0.574512 9 6 0 1.804178 0.785002 0.377122 10 6 0 2.490772 -0.581183 0.698871 11 1 0 3.334734 -0.392184 1.372780 12 7 0 3.070492 -1.191392 -0.515394 13 6 0 2.076144 -1.376783 -1.581280 14 1 0 1.408794 -2.195682 -1.288846 15 1 0 2.600973 -1.708762 -2.483400 16 6 0 1.222648 -0.129532 -1.882248 17 1 0 0.414463 -0.395354 -2.575156 18 1 0 1.828018 0.645300 -2.372867 19 6 0 4.300804 -0.555093 -0.970138 20 1 0 4.747794 -1.168170 -1.760307 21 1 0 4.190861 0.470473 -1.368459 22 1 0 5.013262 -0.512079 -0.139060 23 6 0 1.359940 1.595288 1.600387 24 6 0 0.674478 2.900170 1.153654 25 6 0 -0.543917 2.667853 0.231055 26 6 0 -0.413872 1.577021 -0.862059 27 1 0 -0.246630 2.083254 -1.818093 28 8 0 -1.702186 0.899118 -0.977332 29 8 0 -1.531856 3.375854 0.260903 30 1 0 0.345649 3.515670 1.997334 31 1 0 1.395149 3.512737 0.585695 32 1 0 0.663810 1.010385 2.213726 33 1 0 2.224750 1.831017 2.231964 34 1 0 2.543851 1.394501 -0.162997 35 8 0 -3.965178 -0.815692 0.031453 36 6 0 -4.337877 -0.600419 -1.332178 37 1 0 -4.065265 -1.464114 -1.952809 38 1 0 -5.423392 -0.484428 -1.330758 39 1 0 -3.874344 0.303552 -1.739111 40 1 0 -3.064788 -2.734505 1.494970 41 1 0 -0.720719 -3.138172 2.196043 42 1 0 1.605987 -1.418289 2.503589 43 1 0 1.975916 -2.593893 1.257987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4482019 0.2697444 0.2178724 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1968.0766234819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.05D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000109 -0.001453 -0.000135 Ang= 0.17 deg. 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) = -978.946421230 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000709221 -0.000453105 -0.000253582 2 6 -0.000308327 -0.000073698 0.000298062 3 6 -0.000457602 -0.000382962 0.000652318 4 6 0.000057695 0.000766521 -0.000556444 5 6 -0.001831964 0.001350187 0.001109801 6 6 0.001661695 -0.001031109 -0.000157280 7 6 0.000744058 0.000704359 0.000602834 8 6 0.000157758 0.000626094 -0.000496222 9 6 -0.000360207 0.000101652 -0.000060751 10 6 0.000405009 -0.000879419 -0.000130693 11 1 -0.000080592 0.000247921 -0.000160331 12 7 -0.000187903 0.000373810 0.000440754 13 6 0.000381365 0.000529601 -0.000389636 14 1 0.000116385 -0.000139800 0.000082697 15 1 -0.000228695 -0.000155766 0.000138285 16 6 0.000194540 -0.000220330 0.000831107 17 1 -0.000060404 -0.000165669 0.000044335 18 1 -0.000169686 -0.000043018 -0.000097017 19 6 0.000402176 0.000073312 0.000230360 20 1 -0.000131468 -0.000190000 -0.000046664 21 1 -0.000173090 0.000182658 0.000089989 22 1 0.000049173 0.000052525 -0.000258475 23 6 -0.000335377 -0.000445627 0.002724033 24 6 0.000255822 -0.002953855 0.007210001 25 6 -0.008538484 0.006185689 -0.004626682 26 6 0.003740798 0.000600310 -0.000099895 27 1 -0.000730702 0.000262112 -0.000357475 28 8 -0.001226650 -0.000912940 -0.000471925 29 8 0.005091734 -0.002557206 -0.006541014 30 1 0.000551637 -0.000564939 0.001049596 31 1 0.000554655 -0.001098050 0.000772804 32 1 -0.000054031 0.000570921 -0.000260495 33 1 0.000144837 0.000215072 -0.000413673 34 1 -0.000140747 0.000156634 0.000508674 35 8 0.001371352 -0.002294014 -0.001758840 36 6 -0.000707023 0.001197967 0.000217134 37 1 0.000115447 -0.000162753 -0.000130370 38 1 0.000223930 0.000047051 0.000315479 39 1 0.000060023 -0.000043929 -0.000123120 40 1 -0.000034809 0.000036492 0.000001139 41 1 -0.000010965 0.000030117 -0.000021814 42 1 -0.000048615 0.000412781 -0.000033700 43 1 0.000246468 0.000044403 0.000126698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008538484 RMS 0.001599392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010500782 RMS 0.000889545 Search for a local minimum. Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -6.15D-04 DEPred=-1.16D-03 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 2.4000D+00 1.0227D+00 Trust test= 5.29D-01 RLast= 3.41D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00528 0.00593 0.00757 0.00920 Eigenvalues --- 0.01142 0.01232 0.01389 0.01498 0.01804 Eigenvalues --- 0.02087 0.02142 0.02328 0.02414 0.02473 Eigenvalues --- 0.02664 0.02757 0.02788 0.02808 0.02830 Eigenvalues --- 0.03251 0.03441 0.03636 0.04020 0.04184 Eigenvalues --- 0.04204 0.04493 0.04551 0.04636 0.04889 Eigenvalues --- 0.04997 0.05408 0.05548 0.05695 0.05831 Eigenvalues --- 0.05873 0.06473 0.06567 0.06854 0.07311 Eigenvalues --- 0.07642 0.07890 0.07937 0.07977 0.08438 Eigenvalues --- 0.08523 0.09394 0.09612 0.09800 0.09824 Eigenvalues --- 0.10107 0.10531 0.10685 0.11115 0.11464 Eigenvalues --- 0.12376 0.14435 0.15139 0.15962 0.15983 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16023 0.16630 0.17395 0.17926 0.20659 Eigenvalues --- 0.20683 0.22514 0.22719 0.23453 0.24276 Eigenvalues --- 0.24468 0.24920 0.24965 0.25810 0.26056 Eigenvalues --- 0.26473 0.27023 0.27285 0.27887 0.28921 Eigenvalues --- 0.29280 0.29502 0.30407 0.31686 0.31799 Eigenvalues --- 0.31898 0.31938 0.31949 0.31975 0.32031 Eigenvalues --- 0.32038 0.32055 0.32060 0.32064 0.32087 Eigenvalues --- 0.32105 0.32127 0.32151 0.32316 0.32422 Eigenvalues --- 0.33263 0.33326 0.34282 0.34820 0.34885 Eigenvalues --- 0.35367 0.37244 0.37948 0.43131 0.45395 Eigenvalues --- 0.46813 0.49089 0.50600 0.51096 0.55253 Eigenvalues --- 0.55401 0.56142 0.83737 RFO step: Lambda=-1.23090178D-03 EMin= 2.47187343D-03 Quartic linear search produced a step of -0.29833. Iteration 1 RMS(Cart)= 0.03714518 RMS(Int)= 0.00136478 Iteration 2 RMS(Cart)= 0.00202694 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00004264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86753 -0.00010 -0.00096 0.00113 0.00016 2.86768 R2 2.94800 -0.00059 0.00027 -0.00382 -0.00355 2.94445 R3 2.07540 0.00031 0.00066 -0.00066 0.00000 2.07541 R4 2.07244 0.00003 0.00093 -0.00151 -0.00059 2.07186 R5 2.65551 -0.00055 -0.00375 0.00514 0.00139 2.65690 R6 2.61847 -0.00073 -0.00284 0.00445 0.00159 2.62007 R7 2.64386 -0.00088 -0.00345 0.00434 0.00091 2.64476 R8 2.05487 -0.00001 0.00049 -0.00071 -0.00022 2.05465 R9 2.65756 -0.00020 -0.00335 0.00596 0.00262 2.66018 R10 2.05238 -0.00003 0.00067 -0.00114 -0.00046 2.05192 R11 2.64265 -0.00069 -0.00415 0.00806 0.00391 2.64657 R12 2.59091 -0.00159 -0.00076 -0.00062 -0.00138 2.58953 R13 2.62172 -0.00059 -0.00329 0.00674 0.00344 2.62516 R14 2.60395 0.00061 -0.00167 0.00360 0.00195 2.60590 R15 2.85080 0.00013 -0.00107 0.00348 0.00238 2.85319 R16 2.92120 -0.00159 -0.00032 -0.00224 -0.00262 2.91859 R17 2.93428 -0.00009 -0.00058 0.00181 0.00123 2.93551 R18 2.93740 -0.00148 -0.00178 -0.00197 -0.00375 2.93365 R19 2.95269 0.00020 -0.00128 0.00421 0.00292 2.95561 R20 2.89707 -0.00031 0.00211 -0.00608 -0.00391 2.89316 R21 2.07898 -0.00012 0.00069 -0.00124 -0.00055 2.07843 R22 2.07194 0.00025 0.00108 -0.00170 -0.00061 2.07133 R23 2.79198 -0.00044 -0.00018 -0.00036 -0.00054 2.79144 R24 2.77681 0.00008 0.00020 -0.00116 -0.00094 2.77588 R25 2.75494 -0.00013 0.00033 -0.00216 -0.00183 2.75311 R26 2.07136 0.00017 0.00061 -0.00082 -0.00021 2.07115 R27 2.06964 0.00020 0.00099 -0.00184 -0.00084 2.06880 R28 2.91206 -0.00009 -0.00060 0.00114 0.00055 2.91261 R29 2.07349 0.00013 0.00074 -0.00104 -0.00031 2.07318 R30 2.07659 0.00019 0.00071 -0.00132 -0.00061 2.07598 R31 2.07012 0.00022 0.00085 -0.00136 -0.00050 2.06962 R32 2.08944 0.00025 0.00016 0.00109 0.00125 2.09069 R33 2.07021 0.00025 0.00089 -0.00129 -0.00040 2.06981 R34 2.91051 -0.00121 -0.00103 0.00043 -0.00064 2.90987 R35 2.07259 -0.00009 0.00095 -0.00035 0.00060 2.07319 R36 2.07212 0.00047 -0.00072 -0.00051 -0.00123 2.07089 R37 2.92123 -0.01050 -0.00986 -0.03617 -0.04597 2.87526 R38 2.06903 -0.00030 0.00058 -0.00076 -0.00018 2.06884 R39 2.08486 -0.00077 -0.00058 0.00402 0.00344 2.08830 R40 2.92860 -0.00002 0.00153 -0.00011 0.00140 2.93000 R41 2.29754 -0.00776 0.00250 -0.00751 -0.00501 2.29252 R42 2.06858 0.00055 0.00118 -0.00198 -0.00080 2.06777 R43 2.75964 -0.00006 0.00009 0.00247 0.00257 2.76221 R44 2.70220 -0.00020 -0.00025 0.00142 0.00116 2.70336 R45 2.07480 0.00019 0.00073 -0.00104 -0.00031 2.07449 R46 2.06301 0.00036 0.00110 -0.00171 -0.00061 2.06239 R47 2.06804 -0.00003 0.00133 -0.00404 -0.00272 2.06532 A1 2.00291 -0.00007 0.00018 -0.00333 -0.00319 1.99972 A2 1.89353 -0.00008 0.00111 -0.00315 -0.00204 1.89149 A3 1.94893 -0.00001 -0.00030 0.00276 0.00248 1.95141 A4 1.89785 -0.00004 0.00061 -0.00293 -0.00233 1.89552 A5 1.86503 0.00017 -0.00126 0.00480 0.00357 1.86860 A6 1.84899 0.00002 -0.00040 0.00221 0.00181 1.85080 A7 2.19174 0.00005 -0.00068 0.00105 0.00041 2.19215 A8 2.05952 0.00008 0.00062 -0.00055 0.00004 2.05956 A9 2.02874 -0.00014 -0.00001 -0.00036 -0.00038 2.02836 A10 2.10281 -0.00001 -0.00033 0.00132 0.00098 2.10379 A11 2.09936 -0.00002 0.00035 -0.00158 -0.00122 2.09814 A12 2.08101 0.00002 -0.00002 0.00026 0.00024 2.08125 A13 2.13757 0.00018 0.00027 0.00040 0.00067 2.13824 A14 2.10138 -0.00006 -0.00038 0.00098 0.00059 2.10198 A15 2.04312 -0.00012 0.00000 -0.00099 -0.00099 2.04213 A16 2.03149 -0.00025 0.00002 -0.00123 -0.00121 2.03028 A17 2.07630 -0.00147 0.00280 -0.01482 -0.01202 2.06428 A18 2.17258 0.00173 -0.00276 0.01588 0.01312 2.18570 A19 2.10214 0.00000 -0.00011 0.00008 -0.00004 2.10209 A20 2.22487 0.00055 -0.00098 0.00400 0.00306 2.22792 A21 1.95558 -0.00054 0.00111 -0.00413 -0.00304 1.95254 A22 2.15902 0.00022 -0.00007 0.00028 0.00023 2.15925 A23 2.21656 -0.00017 -0.00052 0.00258 0.00208 2.21864 A24 1.90547 -0.00005 0.00038 -0.00224 -0.00191 1.90356 A25 1.89142 0.00010 -0.00090 0.00192 0.00099 1.89241 A26 1.94015 -0.00026 0.00081 -0.00174 -0.00093 1.93922 A27 1.72401 0.00045 0.00152 -0.00349 -0.00196 1.72206 A28 1.88390 0.00046 0.00175 -0.00420 -0.00242 1.88148 A29 2.06437 -0.00075 -0.00179 0.00207 0.00030 2.06467 A30 1.95383 -0.00002 -0.00134 0.00534 0.00397 1.95780 A31 1.85213 0.00008 -0.00045 0.00107 0.00063 1.85276 A32 1.96239 -0.00073 0.00099 -0.00991 -0.00886 1.95353 A33 1.90130 -0.00003 0.00158 -0.00215 -0.00060 1.90070 A34 2.00993 0.00057 0.00004 0.00057 0.00048 2.01041 A35 1.86509 -0.00004 0.00029 -0.00299 -0.00270 1.86239 A36 1.86894 0.00016 -0.00232 0.01332 0.01106 1.88000 A37 1.98177 -0.00005 -0.00001 0.00059 0.00053 1.98231 A38 1.86607 0.00000 -0.00001 0.00102 0.00100 1.86708 A39 1.92637 -0.00007 -0.00102 0.00472 0.00373 1.93010 A40 1.89029 0.00002 0.00055 -0.00260 -0.00204 1.88826 A41 1.94368 -0.00004 0.00020 -0.00247 -0.00227 1.94142 A42 1.84868 0.00017 0.00035 -0.00145 -0.00111 1.84757 A43 1.96357 -0.00003 -0.00096 0.00705 0.00607 1.96964 A44 1.99022 -0.00012 0.00012 -0.00032 -0.00022 1.99000 A45 1.98218 0.00019 -0.00015 0.00225 0.00209 1.98427 A46 1.88886 0.00002 -0.00067 0.00215 0.00148 1.89033 A47 1.88753 0.00024 0.00022 -0.00079 -0.00057 1.88695 A48 1.99802 -0.00012 -0.00017 0.00000 -0.00017 1.99786 A49 1.85986 -0.00002 0.00042 0.00050 0.00092 1.86078 A50 1.89608 0.00019 -0.00012 0.00074 0.00063 1.89671 A51 1.92824 -0.00030 0.00034 -0.00247 -0.00213 1.92610 A52 1.93380 -0.00021 -0.00024 -0.00105 -0.00132 1.93248 A53 1.92070 0.00019 -0.00025 0.00239 0.00215 1.92285 A54 1.89441 0.00005 0.00048 -0.00257 -0.00208 1.89233 A55 1.91262 0.00020 -0.00045 0.00136 0.00092 1.91354 A56 1.93134 -0.00017 0.00059 -0.00197 -0.00139 1.92995 A57 1.86988 -0.00005 -0.00012 0.00193 0.00180 1.87168 A58 1.90189 0.00010 0.00013 0.00065 0.00078 1.90268 A59 2.01894 -0.00012 -0.00079 0.00067 -0.00012 2.01882 A60 1.90640 0.00008 -0.00005 0.00117 0.00112 1.90752 A61 1.87530 -0.00001 0.00032 -0.00097 -0.00065 1.87465 A62 1.87949 -0.00006 0.00015 -0.00045 -0.00030 1.87919 A63 1.87711 -0.00001 0.00030 -0.00119 -0.00089 1.87622 A64 1.92337 -0.00011 0.00036 0.00154 0.00209 1.92547 A65 1.92652 0.00038 -0.00208 -0.00125 -0.00335 1.92317 A66 1.92269 -0.00004 0.00327 -0.00094 0.00226 1.92495 A67 1.90874 -0.00012 -0.00330 0.00499 0.00161 1.91035 A68 1.91340 0.00008 0.00039 -0.00606 -0.00566 1.90773 A69 1.86830 -0.00019 0.00130 0.00169 0.00301 1.87131 A70 1.97857 0.00080 0.00483 -0.00166 0.00327 1.98184 A71 1.96756 -0.00022 -0.00203 0.00283 0.00075 1.96832 A72 1.90605 0.00017 -0.00097 0.00425 0.00324 1.90930 A73 1.88353 -0.00076 0.00022 0.00933 0.00945 1.89299 A74 1.86612 -0.00071 -0.00008 -0.01386 -0.01393 1.85218 A75 1.85536 0.00069 -0.00237 -0.00187 -0.00418 1.85118 A76 2.04948 0.00133 0.00757 -0.01891 -0.01118 2.03830 A77 2.13920 -0.00217 -0.00189 0.00782 0.00603 2.14522 A78 2.08908 0.00101 -0.00421 0.01408 0.00999 2.09907 A79 2.01639 -0.00038 0.00058 -0.00147 -0.00086 2.01554 A80 1.97238 0.00021 -0.00092 0.00545 0.00461 1.97699 A81 1.84809 -0.00032 0.00041 -0.00374 -0.00343 1.84466 A82 1.87899 -0.00044 -0.00035 -0.00113 -0.00158 1.87740 A83 1.88430 0.00115 0.00156 0.00064 0.00231 1.88661 A84 1.85514 -0.00013 -0.00132 0.00017 -0.00113 1.85400 A85 1.84672 0.00029 0.00072 -0.00231 -0.00157 1.84514 A86 2.02481 0.00140 -0.00300 0.01608 0.01307 2.03788 A87 1.93469 -0.00020 -0.00056 -0.00095 -0.00151 1.93317 A88 1.84826 -0.00008 0.00127 -0.00455 -0.00328 1.84498 A89 1.94826 -0.00003 -0.00139 0.00396 0.00257 1.95083 A90 1.90838 0.00007 0.00064 -0.00146 -0.00083 1.90754 A91 1.91180 0.00004 0.00011 0.00068 0.00079 1.91259 A92 1.91122 0.00021 0.00000 0.00213 0.00213 1.91335 D1 -3.13968 -0.00002 0.00548 -0.02287 -0.01737 3.12614 D2 -0.08727 -0.00011 0.00458 -0.02099 -0.01639 -0.10366 D3 -1.01351 -0.00017 0.00724 -0.03129 -0.02405 -1.03756 D4 2.03890 -0.00027 0.00634 -0.02941 -0.02307 2.01583 D5 1.01783 -0.00019 0.00726 -0.02895 -0.02168 0.99615 D6 -2.21295 -0.00029 0.00636 -0.02707 -0.02069 -2.23364 D7 0.60488 -0.00021 -0.00495 0.02160 0.01664 0.62152 D8 2.68853 -0.00022 -0.00428 0.01941 0.01510 2.70364 D9 -1.59172 -0.00006 -0.00440 0.02064 0.01624 -1.57547 D10 -1.51894 -0.00003 -0.00698 0.03016 0.02318 -1.49576 D11 0.56471 -0.00004 -0.00632 0.02797 0.02164 0.58635 D12 2.56765 0.00012 -0.00643 0.02920 0.02278 2.59043 D13 2.77559 -0.00013 -0.00618 0.02658 0.02040 2.79599 D14 -1.42394 -0.00014 -0.00551 0.02439 0.01886 -1.40508 D15 0.57899 0.00002 -0.00562 0.02562 0.02000 0.59899 D16 3.05123 -0.00009 -0.00157 0.00360 0.00202 3.05325 D17 -0.08988 -0.00005 -0.00088 -0.00052 -0.00140 -0.09128 D18 -0.00258 -0.00001 -0.00072 0.00176 0.00104 -0.00154 D19 3.13949 0.00004 -0.00003 -0.00236 -0.00238 3.13711 D20 -2.97956 0.00004 0.00329 -0.00717 -0.00389 -2.98345 D21 0.08405 0.00018 -0.00013 0.00388 0.00375 0.08780 D22 0.08119 -0.00004 0.00243 -0.00539 -0.00296 0.07822 D23 -3.13839 0.00010 -0.00098 0.00566 0.00468 -3.13371 D24 -0.05521 0.00006 -0.00162 0.00392 0.00230 -0.05291 D25 3.13842 -0.00001 0.00080 -0.00522 -0.00443 3.13400 D26 3.08591 0.00001 -0.00230 0.00799 0.00569 3.09160 D27 -0.00364 -0.00006 0.00011 -0.00115 -0.00104 -0.00468 D28 0.03535 -0.00006 0.00225 -0.00599 -0.00375 0.03160 D29 -3.02922 -0.00020 0.00154 -0.00445 -0.00293 -3.03215 D30 3.12653 0.00001 -0.00011 0.00291 0.00281 3.12934 D31 0.06197 -0.00013 -0.00081 0.00446 0.00363 0.06560 D32 0.04072 0.00000 -0.00056 0.00240 0.00183 0.04255 D33 -3.06035 0.00010 -0.00138 0.00422 0.00280 -3.05755 D34 3.10055 -0.00001 0.00046 -0.00080 -0.00035 3.10020 D35 -0.00052 0.00008 -0.00036 0.00102 0.00062 0.00010 D36 -2.33419 -0.00111 0.01890 -0.12827 -0.10937 -2.44357 D37 0.89111 -0.00115 0.01798 -0.12563 -0.10765 0.78346 D38 -0.10301 0.00004 -0.00182 0.00333 0.00152 -0.10149 D39 3.10450 -0.00007 0.00111 -0.00619 -0.00507 3.09943 D40 3.00388 -0.00002 -0.00115 0.00194 0.00082 3.00470 D41 -0.07179 -0.00013 0.00177 -0.00758 -0.00578 -0.07756 D42 2.84609 -0.00009 0.00380 -0.01178 -0.00795 2.83815 D43 -0.25781 -0.00001 0.00306 -0.01015 -0.00709 -0.26490 D44 -0.57229 -0.00032 -0.00376 0.01242 0.00866 -0.56363 D45 1.49527 0.00015 -0.00171 0.00746 0.00576 1.50103 D46 -2.73315 0.00026 -0.00214 0.01106 0.00891 -2.72424 D47 2.50063 -0.00019 -0.00678 0.02221 0.01544 2.51607 D48 -1.71500 0.00028 -0.00473 0.01725 0.01254 -1.70246 D49 0.33977 0.00039 -0.00516 0.02085 0.01569 0.35545 D50 1.00059 0.00013 0.00322 -0.01242 -0.00918 0.99141 D51 -1.21138 -0.00016 0.00283 -0.00730 -0.00436 -1.21574 D52 3.00303 0.00011 0.00407 -0.01637 -0.01227 2.99076 D53 -1.10231 0.00012 0.00176 -0.00902 -0.00723 -1.10954 D54 2.96890 -0.00017 0.00137 -0.00390 -0.00241 2.96649 D55 0.90013 0.00010 0.00261 -0.01296 -0.01032 0.88980 D56 2.94102 0.00034 0.00350 -0.01433 -0.01080 2.93022 D57 0.72905 0.00005 0.00312 -0.00921 -0.00598 0.72307 D58 -1.33973 0.00032 0.00436 -0.01827 -0.01389 -1.35362 D59 -1.07272 -0.00028 -0.00223 0.00924 0.00702 -1.06571 D60 1.04528 -0.00005 -0.00311 0.01185 0.00874 1.05403 D61 3.08645 0.00003 -0.00312 0.01402 0.01091 3.09736 D62 0.99936 -0.00003 -0.00177 0.00798 0.00618 1.00554 D63 3.11736 0.00021 -0.00265 0.01058 0.00791 3.12527 D64 -1.12466 0.00028 -0.00266 0.01276 0.01008 -1.11458 D65 -2.98239 -0.00067 -0.00378 0.01150 0.00772 -2.97467 D66 -0.86439 -0.00043 -0.00466 0.01411 0.00945 -0.85494 D67 1.17678 -0.00036 -0.00467 0.01629 0.01162 1.18840 D68 1.60115 0.00069 0.00976 -0.02940 -0.01952 1.58163 D69 -2.50710 -0.00005 0.00897 -0.02746 -0.01843 -2.52553 D70 -0.48321 -0.00030 0.00715 -0.02668 -0.01949 -0.50270 D71 -0.43104 0.00060 0.01062 -0.03029 -0.01953 -0.45057 D72 1.74390 -0.00014 0.00982 -0.02834 -0.01844 1.72546 D73 -2.51540 -0.00039 0.00800 -0.02757 -0.01950 -2.53490 D74 -2.63768 0.00063 0.01098 -0.03122 -0.02013 -2.65781 D75 -0.46274 -0.00012 0.01018 -0.02927 -0.01903 -0.48178 D76 1.56114 -0.00036 0.00836 -0.02850 -0.02009 1.54105 D77 -1.07437 0.00002 0.00127 -0.00687 -0.00563 -1.08000 D78 3.13904 0.00004 0.00092 -0.00675 -0.00584 3.13320 D79 1.11300 -0.00015 0.00006 -0.00206 -0.00203 1.11097 D80 1.10864 -0.00048 0.00224 -0.01852 -0.01632 1.09232 D81 -0.96114 -0.00046 0.00190 -0.01841 -0.01653 -0.97766 D82 -2.98717 -0.00065 0.00103 -0.01372 -0.01272 -2.99989 D83 -3.10140 0.00003 -0.00046 -0.00351 -0.00398 -3.10538 D84 1.11201 0.00005 -0.00081 -0.00339 -0.00419 1.10782 D85 -0.91402 -0.00014 -0.00167 0.00130 -0.00038 -0.91440 D86 -0.99657 0.00010 -0.00117 0.01288 0.01175 -0.98481 D87 1.11358 0.00012 -0.00639 0.01931 0.01295 1.12653 D88 -3.11004 0.00009 -0.00406 0.02005 0.01599 -3.09405 D89 -3.12105 0.00014 -0.00140 0.01899 0.01765 -3.10340 D90 -1.01090 0.00016 -0.00662 0.02543 0.01884 -0.99205 D91 1.04867 0.00013 -0.00429 0.02616 0.02189 1.07056 D92 1.09113 -0.00026 -0.00016 0.01305 0.01293 1.10406 D93 -3.08190 -0.00024 -0.00538 0.01948 0.01412 -3.06778 D94 -1.02234 -0.00027 -0.00305 0.02022 0.01717 -1.00517 D95 1.23315 -0.00016 -0.00317 0.01391 0.01071 1.24387 D96 -2.76023 -0.00003 -0.00419 0.02360 0.01939 -2.74084 D97 -0.98475 -0.00001 -0.00253 0.01138 0.00886 -0.97589 D98 1.30506 0.00012 -0.00355 0.02107 0.01753 1.32259 D99 -3.03614 -0.00011 -0.00350 0.01664 0.01312 -3.02301 D100 -0.74634 0.00003 -0.00452 0.02632 0.02180 -0.72454 D101 -1.25888 0.00007 0.00283 -0.01178 -0.00894 -1.26782 D102 3.01595 -0.00004 0.00257 -0.01306 -0.01048 3.00547 D103 0.85827 0.00025 0.00208 -0.00924 -0.00716 0.85111 D104 2.73047 0.00009 0.00371 -0.02011 -0.01641 2.71405 D105 0.72212 -0.00002 0.00344 -0.02139 -0.01796 0.70416 D106 -1.43557 0.00027 0.00296 -0.01758 -0.01463 -1.45020 D107 2.97449 0.00008 -0.00169 0.00940 0.00772 2.98220 D108 -1.19451 0.00007 -0.00172 0.00909 0.00738 -1.18713 D109 0.92553 0.00004 -0.00192 0.00890 0.00699 0.93252 D110 -1.02802 0.00010 -0.00312 0.02152 0.01840 -1.00962 D111 1.08617 0.00009 -0.00314 0.02121 0.01806 1.10423 D112 -3.07698 0.00006 -0.00334 0.02102 0.01767 -3.05930 D113 -0.87147 0.00015 0.00021 0.00183 0.00204 -0.86943 D114 -2.99423 -0.00009 0.00097 -0.00138 -0.00041 -2.99464 D115 1.23072 -0.00004 0.00105 -0.00340 -0.00235 1.22837 D116 1.24170 0.00023 -0.00085 0.00514 0.00429 1.24599 D117 -0.88106 0.00000 -0.00008 0.00193 0.00184 -0.87922 D118 -2.93930 0.00004 -0.00001 -0.00009 -0.00010 -2.93940 D119 -3.00718 0.00015 -0.00022 0.00478 0.00457 -3.00262 D120 1.15324 -0.00008 0.00055 0.00157 0.00212 1.15536 D121 -0.90499 -0.00004 0.00062 -0.00044 0.00017 -0.90482 D122 1.00178 0.00018 -0.01442 0.03359 0.01920 1.02097 D123 -3.13498 -0.00039 -0.01196 0.04702 0.03510 -3.09988 D124 -1.07680 0.00045 -0.01675 0.04923 0.03248 -1.04432 D125 -1.11898 -0.00014 -0.00996 0.03093 0.02098 -1.09800 D126 1.02745 -0.00071 -0.00750 0.04436 0.03688 1.06433 D127 3.08563 0.00013 -0.01230 0.04657 0.03426 3.11988 D128 3.12079 0.00011 -0.00984 0.02948 0.01968 3.14047 D129 -1.01597 -0.00045 -0.00738 0.04291 0.03558 -0.98039 D130 1.04221 0.00038 -0.01217 0.04512 0.03296 1.07517 D131 -0.72153 0.00042 0.02614 -0.06186 -0.03577 -0.75731 D132 2.53226 -0.00144 -0.01776 -0.09345 -0.11105 2.42121 D133 -2.91363 0.00072 0.02517 -0.07147 -0.04642 -2.96005 D134 0.34016 -0.00114 -0.01873 -0.10306 -0.12170 0.21846 D135 1.37984 0.00063 0.02784 -0.06698 -0.03921 1.34063 D136 -1.64955 -0.00123 -0.01607 -0.09857 -0.11449 -1.76404 D137 0.42330 -0.00064 -0.02439 0.06186 0.03754 0.46084 D138 -1.79933 -0.00027 -0.02331 0.05660 0.03333 -1.76600 D139 2.48766 -0.00046 -0.02237 0.05664 0.03430 2.52196 D140 -2.82713 0.00095 0.01816 0.09217 0.11050 -2.71663 D141 1.23342 0.00132 0.01925 0.08690 0.10628 1.33971 D142 -0.76277 0.00113 0.02019 0.08695 0.10725 -0.65552 D143 0.47204 0.00025 -0.00663 0.02421 0.01754 0.48958 D144 -1.69719 0.00024 -0.00847 0.02780 0.01927 -1.67792 D145 2.57406 0.00026 -0.00815 0.02870 0.02056 2.59462 D146 1.02413 -0.00003 -0.00219 0.01100 0.00880 1.03293 D147 3.09213 -0.00010 -0.00098 0.00607 0.00509 3.09723 D148 -1.11232 0.00008 -0.00097 0.00802 0.00706 -1.10526 Item Value Threshold Converged? Maximum Force 0.010501 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.295730 0.001800 NO RMS Displacement 0.037128 0.001200 NO Predicted change in Energy=-8.506145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034977 0.090293 -0.102341 2 6 0 0.089095 -0.004558 1.411235 3 6 0 1.260432 -0.079410 2.185260 4 6 0 1.191795 -0.057688 3.582954 5 6 0 -0.021762 0.100794 4.278512 6 6 0 -1.178529 0.198306 3.495066 7 6 0 -1.103501 0.087623 2.112340 8 6 0 -2.495966 0.170763 1.534628 9 6 0 -2.422289 0.926942 0.189975 10 6 0 -1.404183 0.138310 -0.697576 11 1 0 -1.332622 0.643757 -1.667543 12 7 0 -1.891878 -1.225432 -0.988072 13 6 0 -2.196483 -1.993159 0.226658 14 1 0 -1.250221 -2.268636 0.706168 15 1 0 -2.679044 -2.928697 -0.074014 16 6 0 -3.070060 -1.244835 1.252544 17 1 0 -3.123704 -1.823615 2.182987 18 1 0 -4.096896 -1.134722 0.877951 19 6 0 -2.945713 -1.276887 -1.992709 20 1 0 -3.130524 -2.322044 -2.262786 21 1 0 -3.915216 -0.835957 -1.693303 22 1 0 -2.611026 -0.754453 -2.895331 23 6 0 -2.102870 2.411416 0.385568 24 6 0 -3.141259 3.063649 1.316931 25 6 0 -3.220287 2.412618 2.689861 26 6 0 -3.204323 0.862738 2.730206 27 1 0 -4.235011 0.525525 2.876098 28 8 0 -2.466122 0.447182 3.921398 29 8 0 -3.330464 3.049921 3.716235 30 1 0 -2.974716 4.137298 1.451455 31 1 0 -4.147665 2.963746 0.871546 32 1 0 -1.100705 2.529563 0.816034 33 1 0 -2.104769 2.930918 -0.579339 34 1 0 -3.398702 0.857943 -0.311567 35 8 0 0.024396 0.240662 5.640894 36 6 0 -0.986860 -0.436677 6.392606 37 1 0 -0.951552 -1.517966 6.206394 38 1 0 -0.754625 -0.243595 7.441357 39 1 0 -1.985678 -0.057668 6.161978 40 1 0 2.096957 -0.122686 4.179173 41 1 0 2.231368 -0.157737 1.702237 42 1 0 0.572594 0.996566 -0.411872 43 1 0 0.553590 -0.748289 -0.581789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517511 0.000000 3 C 2.600703 1.405968 0.000000 4 C 3.865428 2.436213 1.399548 0.000000 5 C 4.381234 2.871352 2.461341 1.407706 0.000000 6 C 3.798105 2.447524 2.782309 2.385727 1.400502 7 C 2.490171 1.386481 2.370948 2.729873 2.421288 8 C 3.015263 2.593935 3.820527 4.224619 3.695333 9 C 2.612200 2.943844 4.307707 5.054049 4.812607 10 C 1.558136 2.587928 3.931706 5.010035 5.164683 11 H 2.150931 3.452603 4.700105 5.867915 6.112997 12 N 2.495681 3.342374 4.617408 5.636217 5.743964 13 C 3.070575 3.252941 4.410082 5.146960 5.052878 14 H 2.805346 2.723406 3.644695 4.373515 4.459256 15 H 4.059682 4.291754 5.361178 6.049753 5.931564 16 C 3.641364 3.397606 4.580538 5.000353 4.501036 17 H 4.343160 3.771823 4.718358 4.868464 4.209112 18 H 4.419730 4.368545 5.614598 6.037160 5.449499 19 C 3.785127 4.734524 6.048225 7.049357 7.055191 20 H 4.528497 5.406951 6.640408 7.614620 7.636958 21 H 4.358109 5.134577 6.511753 7.384182 7.190206 22 H 3.939000 5.138045 6.423104 7.544210 7.674618 23 C 3.193126 3.419595 4.555754 5.212923 4.982469 24 C 4.576424 4.456229 5.477929 5.801118 5.223097 25 C 4.877123 4.292974 5.151860 5.134832 4.254281 26 C 4.371848 3.652189 4.595502 4.571675 3.620291 27 H 5.224302 4.596162 5.571633 5.503636 4.460788 28 O 4.751141 3.610279 4.144717 3.708072 2.494477 29 O 5.887879 5.131885 5.763065 5.488700 4.467775 30 H 5.277384 5.152040 6.021259 6.284983 5.745046 31 H 5.167174 5.201175 6.343040 6.707506 6.068525 32 H 2.843101 2.862107 3.775776 4.427785 4.364836 33 H 3.588201 4.170424 5.294303 6.092929 5.995601 34 H 3.524658 3.984556 5.368455 6.089199 5.748550 35 O 5.745213 4.237255 3.683970 2.384732 1.370320 36 C 6.595923 5.114534 4.783276 3.575516 2.385306 37 H 6.584822 5.134871 4.809557 3.689009 2.683584 38 H 7.592255 6.093551 5.631516 4.325550 3.264855 39 H 6.583816 5.184309 5.133419 4.092395 2.725715 40 H 4.756941 3.421541 2.162715 1.085827 2.132787 41 H 2.853447 2.167368 1.087274 2.151237 3.432292 42 H 1.098258 2.135355 2.894121 4.177738 4.812002 43 H 1.096380 2.177393 2.933186 4.269581 4.967343 6 7 8 9 10 6 C 0.000000 7 C 1.389176 0.000000 8 C 2.362142 1.509842 0.000000 9 C 3.605756 2.477730 1.544449 0.000000 10 C 4.199139 2.826412 2.485111 1.564043 0.000000 11 H 5.184082 3.827440 3.439621 2.172083 1.096100 12 N 4.757565 3.458064 2.945895 2.510348 1.477169 13 C 4.064633 3.013314 2.546180 2.929048 2.454610 14 H 3.724097 2.747873 2.861625 3.442661 2.790625 15 H 4.976749 4.044832 3.496842 3.873185 3.379443 16 C 3.269472 2.526271 1.553407 2.503052 2.913967 17 H 3.097325 2.781913 2.189057 3.468377 3.886328 18 H 4.140426 3.460963 2.167602 2.743734 3.369511 19 C 5.951034 4.701815 3.839280 3.145623 2.460989 20 H 6.581437 5.390459 4.586622 4.132014 3.388728 21 H 5.956368 4.820960 3.667055 2.980499 2.871577 22 H 6.617928 5.297027 4.527008 3.518782 2.661508 23 C 3.926988 3.062759 2.548605 1.530996 2.613116 24 C 4.099607 3.693490 2.971967 2.520410 3.953895 25 C 3.117741 3.196861 2.623951 3.015537 4.466032 26 C 2.265022 2.322932 1.552419 2.658659 3.938907 27 H 3.135647 3.252913 2.224787 3.265326 4.575442 28 O 1.378983 2.293188 2.402908 3.762393 4.749530 29 O 3.579309 4.038200 3.707472 4.215013 5.627590 30 H 4.787305 4.509776 3.996188 3.493264 4.803833 31 H 4.831800 4.367905 3.311879 2.755002 4.239332 32 H 3.552187 2.764686 2.833208 2.169546 2.846261 33 H 4.992581 4.041287 3.498620 2.169927 2.881573 34 H 4.455867 3.425882 2.166930 1.099858 2.155223 35 O 2.460366 3.707595 4.818561 6.014130 6.498270 36 C 2.972487 4.313835 5.123118 6.510956 7.125690 37 H 3.216894 4.400259 5.202155 6.658673 7.114276 38 H 3.993517 5.350686 6.171986 7.532184 8.173738 39 H 2.798112 4.147157 4.661003 6.068352 6.886946 40 H 3.361525 3.815621 5.307982 6.118742 6.009058 41 H 3.868902 3.368937 4.741697 5.011985 4.366231 42 H 4.355205 3.163403 3.726509 3.055552 2.173908 43 H 4.529572 3.271549 3.824090 3.501125 2.152287 11 12 13 14 15 11 H 0.000000 12 N 2.065991 0.000000 13 C 3.359700 1.468931 0.000000 14 H 3.758102 2.090561 1.096006 0.000000 15 H 4.136982 2.087162 1.094760 1.756673 0.000000 16 C 3.887464 2.531570 1.541287 2.158358 2.179000 17 H 4.911464 3.454103 2.171567 2.426722 2.552054 18 H 4.157372 2.890047 2.184643 3.069012 2.476871 19 C 2.529164 1.456884 2.449486 3.337993 2.545777 20 H 3.518912 2.088468 2.679166 3.514695 2.315726 21 H 2.976576 2.177828 2.824785 3.861635 2.920578 22 H 2.257603 2.092040 3.384236 4.137068 3.562554 23 C 2.816588 3.893337 4.408435 4.767880 5.390733 24 C 4.246661 5.026949 5.258575 5.690548 6.169002 25 C 5.067457 5.341093 5.150381 5.452554 6.038345 26 C 4.784497 4.461900 3.929331 4.209602 4.744950 27 H 5.392821 4.846435 4.185558 4.628705 4.801651 28 O 5.706113 5.218265 4.436110 4.380844 5.234999 29 O 6.226240 6.517567 6.236643 6.455616 7.108742 30 H 4.962807 5.990217 6.299863 6.675727 7.234830 31 H 4.444524 5.108422 5.365995 5.983340 6.145878 32 H 3.127012 4.240370 4.690747 4.801785 5.751169 33 H 2.647924 4.181822 4.990449 5.423849 5.909335 34 H 2.480571 2.658690 3.140669 3.927755 3.861733 35 O 7.444275 7.054411 6.263881 5.680911 7.072029 36 C 8.139588 7.477674 6.473387 5.980052 7.133781 37 H 8.174175 7.261551 6.126410 5.559244 6.664677 38 H 9.170253 8.562279 7.562526 7.050474 8.209383 39 H 7.887958 7.245391 6.246486 5.932550 6.900085 40 H 6.821550 6.620217 6.128187 5.279249 6.983802 41 H 4.969893 5.037747 5.015175 4.191600 5.911467 42 H 2.308903 3.367923 4.124799 3.903103 5.108326 43 H 2.583496 2.524490 3.125091 2.687754 3.932168 16 17 18 19 20 16 C 0.000000 17 H 1.097082 0.000000 18 H 1.098562 1.767709 0.000000 19 C 3.247793 4.215095 3.096147 0.000000 20 H 3.677170 4.473631 3.493971 1.095194 0.000000 21 H 3.091841 4.077693 2.594921 1.106345 1.774403 22 H 4.201911 5.214907 4.073091 1.095298 1.768427 23 C 3.880112 4.712569 4.098009 4.468799 5.520462 24 C 4.309553 4.963438 4.328080 5.461887 6.466852 25 C 3.932609 4.267543 4.078614 5.967773 6.852284 26 C 2.577474 2.742707 2.866598 5.191416 5.922689 27 H 2.669684 2.689585 2.601555 5.349417 5.978016 28 O 3.217210 2.934452 3.797949 6.178923 6.808390 29 O 4.958076 5.113214 5.114149 7.173657 8.040316 30 H 5.386651 6.007480 5.420553 6.416892 7.452715 31 H 4.361026 5.068254 4.098788 5.256579 6.228819 32 H 4.279600 4.991116 4.733707 5.077613 6.094045 33 H 4.660954 5.592339 4.756227 4.517790 5.610684 34 H 2.641235 3.672761 2.423457 2.754803 3.740520 35 O 5.571352 5.111643 6.446887 8.330450 8.887583 36 C 5.604737 4.920427 6.369538 8.651969 9.114040 37 H 5.394748 4.582518 6.199385 8.441569 8.781883 38 H 6.683197 5.979921 7.419109 9.740131 10.204667 39 H 5.166023 4.499561 5.791221 8.301029 8.798564 40 H 6.043380 5.842365 7.091270 8.053126 8.582691 41 H 5.430391 5.628772 6.456073 6.458118 7.011100 42 H 4.589454 5.324409 5.292464 4.477289 5.305859 43 H 4.091720 4.724702 4.889499 3.809886 4.344555 21 22 23 24 25 21 H 0.000000 22 H 1.775507 0.000000 23 C 4.260485 4.587510 0.000000 24 C 4.986727 5.709834 1.539837 0.000000 25 C 5.499845 6.449490 2.560935 1.521521 0.000000 26 C 4.791488 5.883364 3.018100 2.616359 1.550488 27 H 4.778632 6.130666 3.782241 3.173227 2.150691 28 O 5.938954 6.923346 4.061066 3.752994 2.438931 29 O 6.686186 7.661832 3.606663 2.406792 1.213152 30 H 5.958800 6.554086 2.207917 1.094785 2.137399 31 H 4.590231 5.511409 2.173116 1.105080 2.114248 32 H 5.054202 5.180739 1.097084 2.167950 2.831525 33 H 4.325272 4.382017 1.095870 2.165125 3.492948 34 H 2.246169 3.145805 2.139733 2.753802 3.384881 35 O 8.394646 8.989040 6.070904 6.057003 4.894278 36 C 8.609101 9.434229 6.741040 6.531172 5.178513 37 H 8.464847 9.283221 7.116712 7.049317 5.741311 38 H 9.684123 10.514481 7.658394 7.358158 5.975924 39 H 8.126148 9.105571 6.283074 5.878135 4.436459 40 H 8.434509 8.521317 6.200940 6.766393 6.076093 41 H 7.054797 6.703916 5.207666 6.276219 6.107591 42 H 5.014044 4.401031 3.129828 4.588497 5.100186 43 H 4.605798 3.920116 4.239846 5.638078 5.910768 26 27 28 29 30 26 C 0.000000 27 H 1.094219 0.000000 28 O 1.461699 2.056151 0.000000 29 O 2.402485 2.810091 2.750169 0.000000 30 H 3.522877 4.082016 4.469478 2.537356 0.000000 31 H 2.959518 3.157654 4.296775 2.960996 1.757649 32 H 3.296599 4.252518 3.980447 3.695100 2.549605 33 H 4.054562 4.718463 5.153266 4.468607 2.517198 34 H 3.047981 3.312269 4.353897 4.586133 3.747290 35 O 4.391322 5.086039 3.033479 4.780307 6.459864 36 C 4.474237 4.882842 3.012689 4.981145 7.020527 37 H 4.777720 5.103707 3.372971 5.720638 7.660590 38 H 5.424015 5.791910 3.974482 5.599886 7.745963 39 H 3.756235 4.024503 2.346465 4.176986 6.384744 40 H 5.583380 6.497077 4.605746 6.303701 7.163084 41 H 5.625373 6.607485 5.230394 6.728985 6.753779 42 H 4.914841 5.843432 5.320982 6.040811 5.091129 43 H 5.261808 6.042375 5.552162 6.927141 6.360187 31 32 33 34 35 31 H 0.000000 32 H 3.078240 0.000000 33 H 2.505907 1.765303 0.000000 34 H 2.528855 3.057219 2.458290 0.000000 35 O 6.896953 5.457490 7.103669 6.894232 0.000000 36 C 7.213576 6.317413 7.822943 7.241476 1.430559 37 H 7.665604 6.742457 8.195648 7.356446 2.089267 38 H 8.059911 7.190625 8.731092 8.265129 2.020655 39 H 6.464658 6.004670 7.375037 6.688929 2.097838 40 H 7.711146 5.345107 7.044319 7.164542 2.562062 41 H 7.150229 4.371459 5.792017 6.065040 4.532380 42 H 5.272363 2.580264 3.307270 3.974981 6.124368 43 H 6.163862 3.928729 4.539101 4.274765 6.322962 36 37 38 39 40 36 C 0.000000 37 H 1.097774 0.000000 38 H 1.091371 1.785479 0.000000 39 H 1.092920 1.789933 1.785180 0.000000 40 H 3.808912 3.917888 4.334511 4.539125 0.000000 41 H 5.695118 5.680549 6.470010 6.138631 2.480828 42 H 7.126500 7.242053 8.060565 7.132438 4.965289 43 H 7.149285 6.995519 8.144754 7.239008 5.043820 41 42 43 41 H 0.000000 42 H 2.924620 0.000000 43 H 2.894903 1.753211 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569759 -1.553960 1.445917 2 6 0 0.116972 -1.512047 1.009462 3 6 0 -0.912407 -2.327373 1.511827 4 6 0 -2.237930 -2.128169 1.109286 5 6 0 -2.617637 -1.082780 0.246372 6 6 0 -1.585824 -0.263120 -0.227890 7 6 0 -0.264861 -0.526983 0.111585 8 6 0 0.631265 0.471309 -0.581231 9 6 0 1.804867 0.811678 0.363296 10 6 0 2.499024 -0.548236 0.702429 11 1 0 3.346071 -0.343572 1.367304 12 7 0 3.076081 -1.170521 -0.506617 13 6 0 2.087052 -1.366152 -1.574938 14 1 0 1.422832 -2.187614 -1.282977 15 1 0 2.617637 -1.696918 -2.473589 16 6 0 1.228803 -0.124194 -1.885607 17 1 0 0.424519 -0.396222 -2.580384 18 1 0 1.834059 0.650695 -2.375556 19 6 0 4.313000 -0.548940 -0.960687 20 1 0 4.752857 -1.165673 -1.751646 21 1 0 4.215050 0.478859 -1.358222 22 1 0 5.026617 -0.514343 -0.130487 23 6 0 1.345961 1.628738 1.573985 24 6 0 0.632434 2.913058 1.113009 25 6 0 -0.580414 2.651979 0.232177 26 6 0 -0.424329 1.572438 -0.869748 27 1 0 -0.259765 2.090973 -1.819146 28 8 0 -1.700227 0.871767 -1.002834 29 8 0 -1.618347 3.270816 0.339287 30 1 0 0.323521 3.549475 1.948533 31 1 0 1.327329 3.521221 0.506000 32 1 0 0.664105 1.034787 2.195184 33 1 0 2.204969 1.896188 2.199689 34 1 0 2.542042 1.414325 -0.187229 35 8 0 -3.953548 -0.887430 0.011939 36 6 0 -4.331147 -0.559522 -1.328357 37 1 0 -4.022847 -1.350686 -2.024143 38 1 0 -5.420324 -0.490848 -1.320102 39 1 0 -3.905520 0.395214 -1.647411 40 1 0 -3.030637 -2.763354 1.492921 41 1 0 -0.685280 -3.123137 2.217048 42 1 0 1.614047 -1.341804 2.522579 43 1 0 2.005606 -2.551494 1.315482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4525260 0.2694100 0.2187616 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1970.2702996100 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.09D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000673 0.000253 -0.004827 Ang= 0.56 deg. 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) = -978.947264751 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000886516 0.000016080 0.000383813 2 6 -0.000702620 -0.000421735 0.000989579 3 6 -0.001086114 -0.000413320 0.001154746 4 6 -0.000873638 0.000372549 -0.001545050 5 6 -0.001896179 0.001550847 0.000636356 6 6 0.002628748 -0.000931953 -0.000342800 7 6 0.001579842 0.000224981 0.001911313 8 6 0.000882354 -0.000351238 -0.001250649 9 6 0.000636460 -0.000834861 0.000405668 10 6 -0.000565543 -0.000932608 -0.000101860 11 1 0.000135264 0.000350416 -0.000322782 12 7 0.000413010 0.000151559 -0.000051044 13 6 0.000244258 0.001018350 -0.000003025 14 1 0.000187605 -0.000084804 0.000127455 15 1 -0.000180116 -0.000441173 0.000066276 16 6 0.000434861 0.000176352 0.001037218 17 1 -0.000031239 -0.000134655 0.000076515 18 1 -0.000446015 -0.000163732 0.000002431 19 6 -0.000317761 0.000303371 0.000346350 20 1 -0.000115099 -0.000330481 -0.000099721 21 1 -0.000030291 0.000070182 0.000047551 22 1 0.000151548 0.000144363 -0.000362292 23 6 -0.000504227 -0.000221996 0.001413475 24 6 -0.004952726 0.001494369 -0.000521644 25 6 0.002582675 0.000569594 0.000085345 26 6 0.001368529 0.000356214 0.002799509 27 1 -0.001033531 -0.000886884 -0.000559975 28 8 -0.002011830 -0.000191473 -0.001360946 29 8 0.000547424 -0.001096316 -0.002047729 30 1 0.001114318 -0.000628209 0.001311595 31 1 0.001763252 -0.000569659 -0.001379665 32 1 -0.000486700 0.001042527 -0.000286216 33 1 0.000530768 0.000352389 -0.000781839 34 1 -0.000254912 0.001023734 0.000537191 35 8 0.000301579 -0.001998246 -0.002165098 36 6 0.000431175 0.000996578 -0.000077119 37 1 -0.000082113 -0.000284043 -0.000209780 38 1 0.000241494 0.000014660 0.000502263 39 1 -0.000280210 0.000162200 -0.000296271 40 1 0.000078802 0.000155513 0.000036515 41 1 0.000104477 0.000113957 0.000031043 42 1 0.000186215 0.000357635 -0.000271120 43 1 0.000192723 -0.000101036 0.000134419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004952726 RMS 0.000970245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359443 RMS 0.000495788 Search for a local minimum. Step number 8 out of a maximum of 258 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 6 7 8 DE= -8.44D-04 DEPred=-8.51D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.4000D+00 1.1227D+00 Trust test= 9.92D-01 RLast= 3.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00222 0.00531 0.00592 0.00769 0.00918 Eigenvalues --- 0.01156 0.01249 0.01343 0.01493 0.01800 Eigenvalues --- 0.02018 0.02111 0.02351 0.02408 0.02484 Eigenvalues --- 0.02667 0.02759 0.02788 0.02804 0.02831 Eigenvalues --- 0.03254 0.03495 0.03686 0.04028 0.04180 Eigenvalues --- 0.04191 0.04485 0.04530 0.04633 0.04824 Eigenvalues --- 0.05004 0.05416 0.05565 0.05709 0.05839 Eigenvalues --- 0.05893 0.06458 0.06653 0.06852 0.07469 Eigenvalues --- 0.07633 0.07904 0.07961 0.08035 0.08512 Eigenvalues --- 0.08584 0.09575 0.09781 0.09792 0.09949 Eigenvalues --- 0.10119 0.10505 0.10703 0.11135 0.11540 Eigenvalues --- 0.12511 0.14513 0.15032 0.15960 0.15985 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16040 0.17096 0.17621 0.17967 0.20338 Eigenvalues --- 0.20650 0.22565 0.22601 0.23279 0.23786 Eigenvalues --- 0.24480 0.24839 0.24969 0.25753 0.26387 Eigenvalues --- 0.26659 0.27227 0.27392 0.27921 0.28489 Eigenvalues --- 0.29267 0.29437 0.30406 0.31629 0.31796 Eigenvalues --- 0.31881 0.31937 0.31949 0.31974 0.32031 Eigenvalues --- 0.32037 0.32050 0.32062 0.32067 0.32087 Eigenvalues --- 0.32108 0.32128 0.32151 0.32377 0.32538 Eigenvalues --- 0.33277 0.33330 0.34266 0.34685 0.34841 Eigenvalues --- 0.35418 0.37259 0.37856 0.43132 0.45992 Eigenvalues --- 0.46893 0.49641 0.50541 0.54291 0.55263 Eigenvalues --- 0.56011 0.56818 0.79149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.69706744D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09993 -0.09993 Iteration 1 RMS(Cart)= 0.04357637 RMS(Int)= 0.00206105 Iteration 2 RMS(Cart)= 0.00312696 RMS(Int)= 0.00017919 Iteration 3 RMS(Cart)= 0.00001184 RMS(Int)= 0.00017913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86768 -0.00015 0.00002 0.00211 0.00220 2.86988 R2 2.94445 -0.00053 -0.00035 -0.00175 -0.00207 2.94238 R3 2.07541 0.00046 0.00000 0.00113 0.00113 2.07654 R4 2.07186 0.00011 -0.00006 -0.00065 -0.00071 2.07115 R5 2.65690 -0.00138 0.00014 0.00080 0.00093 2.65782 R6 2.62007 -0.00162 0.00016 -0.00106 -0.00093 2.61914 R7 2.64476 -0.00200 0.00009 -0.00042 -0.00029 2.64447 R8 2.05465 0.00007 -0.00002 -0.00016 -0.00018 2.05447 R9 2.66018 -0.00087 0.00026 0.00252 0.00283 2.66301 R10 2.05192 0.00008 -0.00005 -0.00043 -0.00047 2.05144 R11 2.64657 -0.00231 0.00039 0.00068 0.00108 2.64765 R12 2.58953 -0.00232 -0.00014 -0.00493 -0.00507 2.58446 R13 2.62516 -0.00144 0.00034 0.00107 0.00149 2.62666 R14 2.60590 0.00071 0.00020 0.00480 0.00519 2.61109 R15 2.85319 0.00008 0.00024 -0.00086 -0.00077 2.85241 R16 2.91859 0.00048 -0.00026 0.00008 -0.00024 2.91835 R17 2.93551 -0.00051 0.00012 -0.00104 -0.00092 2.93459 R18 2.93365 -0.00077 -0.00037 -0.00350 -0.00415 2.92950 R19 2.95561 -0.00015 0.00029 0.00114 0.00145 2.95706 R20 2.89316 0.00073 -0.00039 0.00022 0.00000 2.89317 R21 2.07843 -0.00008 -0.00006 -0.00108 -0.00114 2.07729 R22 2.07133 0.00046 -0.00006 0.00040 0.00034 2.07167 R23 2.79144 -0.00046 -0.00005 -0.00157 -0.00162 2.78982 R24 2.77588 0.00015 -0.00009 -0.00034 -0.00036 2.77552 R25 2.75311 0.00026 -0.00018 -0.00047 -0.00066 2.75246 R26 2.07115 0.00024 -0.00002 0.00032 0.00030 2.07145 R27 2.06880 0.00044 -0.00008 0.00033 0.00024 2.06904 R28 2.91261 -0.00021 0.00005 0.00086 0.00090 2.91351 R29 2.07318 0.00014 -0.00003 -0.00022 -0.00025 2.07294 R30 2.07598 0.00040 -0.00006 0.00055 0.00049 2.07647 R31 2.06962 0.00036 -0.00005 0.00033 0.00028 2.06990 R32 2.09069 0.00006 0.00013 0.00073 0.00085 2.09154 R33 2.06981 0.00042 -0.00004 0.00053 0.00049 2.07031 R34 2.90987 -0.00081 -0.00006 -0.00240 -0.00237 2.90750 R35 2.07319 -0.00044 0.00006 -0.00204 -0.00198 2.07121 R36 2.07089 0.00086 -0.00012 0.00344 0.00332 2.07421 R37 2.87526 -0.00042 -0.00459 -0.00097 -0.00567 2.86959 R38 2.06884 -0.00028 -0.00002 -0.00162 -0.00163 2.06721 R39 2.08830 -0.00100 0.00034 -0.00102 -0.00068 2.08762 R40 2.93000 0.00002 0.00014 -0.00233 -0.00239 2.92761 R41 2.29252 -0.00236 -0.00050 -0.00737 -0.00787 2.28465 R42 2.06777 0.00117 -0.00008 0.00264 0.00256 2.07034 R43 2.76221 -0.00168 0.00026 -0.00338 -0.00310 2.75911 R44 2.70336 -0.00066 0.00012 -0.00112 -0.00100 2.70236 R45 2.07449 0.00031 -0.00003 0.00040 0.00037 2.07486 R46 2.06239 0.00054 -0.00006 0.00067 0.00061 2.06300 R47 2.06532 0.00038 -0.00027 -0.00114 -0.00141 2.06391 A1 1.99972 0.00008 -0.00032 0.00095 0.00056 2.00028 A2 1.89149 0.00016 -0.00020 -0.00096 -0.00119 1.89030 A3 1.95141 -0.00027 0.00025 -0.00173 -0.00143 1.94998 A4 1.89552 -0.00008 -0.00023 -0.00241 -0.00263 1.89288 A5 1.86860 0.00013 0.00036 0.00377 0.00415 1.87275 A6 1.85080 -0.00002 0.00018 0.00031 0.00048 1.85128 A7 2.19215 -0.00010 0.00004 0.00254 0.00268 2.19483 A8 2.05956 0.00038 0.00000 0.00019 0.00013 2.05969 A9 2.02836 -0.00027 -0.00004 -0.00272 -0.00280 2.02557 A10 2.10379 -0.00019 0.00010 -0.00030 -0.00022 2.10357 A11 2.09814 0.00017 -0.00012 0.00008 -0.00004 2.09810 A12 2.08125 0.00001 0.00002 0.00022 0.00026 2.08151 A13 2.13824 0.00032 0.00007 0.00259 0.00268 2.14092 A14 2.10198 -0.00015 0.00006 -0.00071 -0.00067 2.10131 A15 2.04213 -0.00017 -0.00010 -0.00165 -0.00177 2.04036 A16 2.03028 -0.00016 -0.00012 -0.00163 -0.00176 2.02852 A17 2.06428 -0.00099 -0.00120 -0.01250 -0.01372 2.05056 A18 2.18570 0.00117 0.00131 0.01474 0.01605 2.20175 A19 2.10209 -0.00016 0.00000 -0.00235 -0.00243 2.09966 A20 2.22792 0.00033 0.00031 0.00645 0.00680 2.23473 A21 1.95254 -0.00016 -0.00030 -0.00406 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0.02743 0.03077 1.10594 D131 -0.75731 -0.00074 -0.00357 -0.08876 -0.09213 -0.84944 D132 2.42121 -0.00014 -0.01110 -0.08599 -0.09694 2.32427 D133 -2.96005 -0.00014 -0.00464 -0.06910 -0.07371 -3.03376 D134 0.21846 0.00047 -0.01216 -0.06633 -0.07852 0.13994 D135 1.34063 -0.00152 -0.00392 -0.09479 -0.09887 1.24176 D136 -1.76404 -0.00091 -0.01144 -0.09202 -0.10369 -1.86773 D137 0.46084 0.00036 0.00375 0.08487 0.08848 0.54932 D138 -1.76600 0.00096 0.00333 0.08971 0.09312 -1.67287 D139 2.52196 0.00056 0.00343 0.07835 0.08145 2.60341 D140 -2.71663 -0.00024 0.01104 0.08200 0.09298 -2.62365 D141 1.33971 0.00036 0.01062 0.08684 0.09763 1.43734 D142 -0.65552 -0.00004 0.01072 0.07548 0.08595 -0.56957 D143 0.48958 0.00006 0.00175 0.02268 0.02426 0.51384 D144 -1.67792 0.00042 0.00193 0.03436 0.03691 -1.64102 D145 2.59462 -0.00034 0.00205 0.02197 0.02409 2.61871 D146 1.03293 -0.00026 0.00088 -0.00386 -0.00298 1.02995 D147 3.09723 -0.00014 0.00051 -0.00561 -0.00510 3.09213 D148 -1.10526 0.00002 0.00071 -0.00302 -0.00231 -1.10757 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.358962 0.001800 NO RMS Displacement 0.043486 0.001200 NO Predicted change in Energy=-4.086608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035786 0.114445 -0.108574 2 6 0 0.094252 -0.002188 1.404486 3 6 0 1.266009 -0.092594 2.177107 4 6 0 1.197631 -0.091619 3.574830 5 6 0 -0.015564 0.053744 4.276884 6 6 0 -1.173185 0.166910 3.495785 7 6 0 -1.095319 0.084328 2.110460 8 6 0 -2.488092 0.169322 1.534833 9 6 0 -2.425993 0.927252 0.190727 10 6 0 -1.403699 0.147472 -0.701172 11 1 0 -1.341033 0.654783 -1.670987 12 7 0 -1.883761 -1.218831 -0.987963 13 6 0 -2.180737 -1.989673 0.226452 14 1 0 -1.232132 -2.263827 0.702442 15 1 0 -2.661604 -2.926602 -0.073073 16 6 0 -3.055385 -1.249527 1.258060 17 1 0 -3.100598 -1.829438 2.188091 18 1 0 -4.084821 -1.146753 0.887781 19 6 0 -2.936992 -1.275909 -1.992427 20 1 0 -3.127570 -2.322798 -2.252188 21 1 0 -3.904937 -0.826902 -1.698361 22 1 0 -2.599919 -0.764717 -2.900893 23 6 0 -2.131502 2.417434 0.382005 24 6 0 -3.172872 3.045523 1.324494 25 6 0 -3.160432 2.406059 2.701751 26 6 0 -3.188956 0.857436 2.734201 27 1 0 -4.229850 0.542007 2.865853 28 8 0 -2.466432 0.405542 3.919747 29 8 0 -3.162736 3.048488 3.725921 30 1 0 -3.038543 4.124189 1.447367 31 1 0 -4.182760 2.891765 0.903904 32 1 0 -1.127356 2.563942 0.796153 33 1 0 -2.157403 2.936731 -0.584661 34 1 0 -3.405018 0.846220 -0.302538 35 8 0 0.051602 0.154767 5.639129 36 6 0 -1.029197 -0.394934 6.397207 37 1 0 -1.141507 -1.467704 6.192065 38 1 0 -0.753651 -0.255142 7.444262 39 1 0 -1.971463 0.117311 6.190841 40 1 0 2.102733 -0.169841 4.169092 41 1 0 2.236482 -0.165919 1.692586 42 1 0 0.554795 1.036867 -0.403955 43 1 0 0.571711 -0.705799 -0.599712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518675 0.000000 3 C 2.603968 1.406460 0.000000 4 C 3.867792 2.436357 1.399395 0.000000 5 C 4.386179 2.875040 2.464326 1.409202 0.000000 6 C 3.802074 2.451228 2.784945 2.386180 1.401074 7 C 2.490868 1.385988 2.368884 2.726344 2.420784 8 C 3.012269 2.591314 3.817641 4.220691 3.693994 9 C 2.609712 2.947661 4.314704 5.061709 4.823884 10 C 1.557043 2.588446 3.933124 5.010816 5.168824 11 H 2.151449 3.456905 4.707767 5.875417 6.123339 12 N 2.497120 3.334151 4.605119 5.620023 5.729591 13 C 3.074497 3.242443 4.391358 5.121290 5.026880 14 H 2.814523 2.714253 3.623479 4.344289 4.430328 15 H 4.065113 4.281369 5.340511 6.019802 5.899670 16 C 3.644646 3.390797 4.567010 4.979590 4.477982 17 H 4.346293 3.762971 4.699362 4.839198 4.174550 18 H 4.422980 4.363675 5.604016 6.019787 5.430107 19 C 3.784098 4.727560 6.037422 7.035055 7.043222 20 H 4.532335 5.397836 6.625406 7.592079 7.613233 21 H 4.352339 5.128482 6.503625 7.374509 7.183753 22 H 3.939151 5.135786 6.417416 7.537203 7.672630 23 C 3.200245 3.442967 4.589740 5.250962 5.023376 24 C 4.576068 4.468674 5.502581 5.831550 5.256990 25 C 4.833760 4.251531 5.109979 5.098369 4.231385 26 C 4.362611 3.645073 4.589077 4.566126 3.618868 27 H 5.217824 4.596695 5.575083 5.510143 4.470975 28 O 4.751127 3.612463 4.149223 3.713691 2.501613 29 O 5.791590 5.030274 5.646149 5.375491 4.379126 30 H 5.286823 5.181045 6.069838 6.343840 5.806297 31 H 5.151190 5.188293 6.341650 6.706939 6.066043 32 H 2.858578 2.906444 3.833068 4.492061 4.433132 33 H 3.605834 4.202845 5.340779 6.142355 6.044312 34 H 3.523103 3.984798 5.371080 6.090804 5.752175 35 O 5.747866 4.237765 3.677168 2.373903 1.367636 36 C 6.612023 5.132606 4.813379 3.607849 2.392600 37 H 6.602066 5.157107 4.879237 3.770292 2.692671 38 H 7.602969 6.104246 5.643436 4.336674 3.266874 39 H 6.611481 5.214465 5.160944 4.114647 2.737300 40 H 4.759361 3.421279 2.161962 1.085576 2.132789 41 H 2.857594 2.167709 1.087178 2.151180 3.434903 42 H 1.098855 2.135930 2.905751 4.185385 4.816855 43 H 1.096007 2.177118 2.927250 4.265653 4.970209 6 7 8 9 10 6 C 0.000000 7 C 1.389967 0.000000 8 C 2.360999 1.509433 0.000000 9 C 3.615391 2.483262 1.544324 0.000000 10 C 4.203327 2.829198 2.485177 1.564808 0.000000 11 H 5.192468 3.832119 3.439288 2.171948 1.096281 12 N 4.746492 3.452548 2.942224 2.507787 1.476310 13 C 4.044076 3.004846 2.543145 2.927435 2.455945 14 H 3.703339 2.741362 2.861909 3.445308 2.795341 15 H 4.951964 4.035686 3.492880 3.870051 3.380350 16 C 3.249059 2.519447 1.552919 2.504735 2.918606 17 H 3.067636 2.773026 2.190194 3.470431 3.890434 18 H 4.123714 3.456534 2.168011 2.745740 3.374641 19 C 5.942492 4.698477 3.838198 3.143438 2.458524 20 H 6.561819 5.381171 4.578333 4.125879 3.388159 21 H 5.952250 4.819898 3.667895 2.972034 2.863561 22 H 6.619742 5.300789 4.534380 3.528615 2.664921 23 C 3.959653 3.082956 2.551505 1.530998 2.618338 24 C 4.123066 3.701709 2.964068 2.516014 3.953732 25 C 3.097326 3.163029 2.610887 3.005247 4.446033 26 C 2.262779 2.317341 1.550225 2.656360 3.936113 27 H 3.143360 3.256589 2.223562 3.249402 4.567981 28 O 1.381730 2.292738 2.396681 3.765555 4.748567 29 O 3.509241 3.958557 3.680436 4.188082 5.577568 30 H 4.830697 4.531698 3.993948 3.489236 4.806580 31 H 4.816661 4.343935 3.268282 2.730231 4.222628 32 H 3.610523 2.806584 2.851571 2.175259 2.856164 33 H 5.028979 4.065453 3.501452 2.170570 2.891644 34 H 4.457555 3.426040 2.162146 1.099257 2.156950 35 O 2.468638 3.711050 4.826541 6.034923 6.505180 36 C 2.958826 4.313961 5.107782 6.497662 7.128916 37 H 3.153236 4.366971 5.116929 6.588003 7.084791 38 H 3.993070 5.355503 6.173313 7.537145 8.181244 39 H 2.811233 4.173514 4.684871 6.071570 6.915425 40 H 3.361306 3.811837 5.303774 6.127019 6.009594 41 H 3.871451 3.367216 4.739080 5.018892 4.367976 42 H 4.353242 3.154757 3.710889 3.041507 2.171420 43 H 4.536450 3.278463 3.832038 3.503980 2.154208 11 12 13 14 15 11 H 0.000000 12 N 2.066762 0.000000 13 C 3.361328 1.468740 0.000000 14 H 3.763418 2.091437 1.096166 0.000000 15 H 4.138062 2.087713 1.094890 1.756156 0.000000 16 C 3.891621 2.533429 1.541765 2.159112 2.177052 17 H 4.915273 3.455554 2.172521 2.426317 2.551342 18 H 4.161874 2.892797 2.184812 3.069209 2.473186 19 C 2.525467 1.456538 2.450470 3.338390 2.546477 20 H 3.520724 2.089036 2.674158 3.510841 2.308733 21 H 2.961375 2.177941 2.833691 3.869431 2.931924 22 H 2.261071 2.092464 3.384748 4.135481 3.560073 23 C 2.818964 3.893663 4.410126 4.777631 5.389510 24 C 4.247844 5.019360 5.248164 5.687058 6.154743 25 C 5.049556 5.327635 5.139004 5.433545 6.032059 26 C 4.781378 4.457457 3.925729 4.207077 4.741079 27 H 5.379674 4.843199 4.192220 4.641052 4.809150 28 O 5.708323 5.202279 4.411248 4.358908 5.204218 29 O 6.178596 6.485869 6.212381 6.410098 7.098252 30 H 4.964116 5.984330 6.293311 6.680178 7.222705 31 H 4.439545 5.075584 5.319349 5.943646 6.092765 32 H 3.126872 4.250245 4.708458 4.829815 5.766762 33 H 2.655908 4.184044 4.992785 5.436779 5.907166 34 H 2.483815 2.654894 3.133844 3.924769 3.852207 35 O 7.458367 7.039229 6.235305 5.645214 7.034598 36 C 8.142168 7.479961 6.476685 5.997023 7.137129 37 H 8.146923 7.222582 6.077911 5.547791 6.609919 38 H 9.179365 8.562024 7.559230 7.050950 8.202884 39 H 7.905356 7.302615 6.329069 6.028179 6.998450 40 H 6.829792 6.602100 6.099534 5.246309 6.949432 41 H 4.978533 5.026964 4.998746 4.172876 5.893231 42 H 2.312039 3.372802 4.128014 3.913030 5.115056 43 H 2.580195 2.538362 3.147515 2.716046 3.957732 16 17 18 19 20 16 C 0.000000 17 H 1.096950 0.000000 18 H 1.098821 1.767925 0.000000 19 C 3.252748 4.220176 3.103190 0.000000 20 H 3.671371 4.467685 3.486950 1.095341 0.000000 21 H 3.104960 4.093476 2.612048 1.106797 1.774466 22 H 4.211814 5.223224 4.087167 1.095558 1.768291 23 C 3.881705 4.715614 4.095691 4.464026 5.513704 24 C 4.297170 4.951391 4.312487 5.452740 6.450859 25 C 3.931741 4.266950 4.094808 5.970102 6.848699 26 C 2.576069 2.743235 2.868556 5.191884 5.914537 27 H 2.678425 2.712623 2.604940 5.345950 5.967954 28 O 3.189153 2.897574 3.771156 6.164617 6.780393 29 O 4.957298 5.114973 5.148333 7.172927 8.036775 30 H 5.377075 5.999850 5.402838 6.403401 7.433591 31 H 4.306588 5.010985 4.039737 5.225914 6.185953 32 H 4.298046 5.013279 4.745972 5.078919 6.097005 33 H 4.661196 5.594117 4.749512 4.509534 5.602189 34 H 2.636259 3.668112 2.418869 2.752854 3.731058 35 O 5.551502 5.077706 6.432671 8.319806 8.861058 36 C 5.589866 4.905626 6.344749 8.648800 9.106694 37 H 5.296692 4.472215 6.074664 8.381316 8.716711 38 H 6.675019 5.967739 7.408043 9.739611 10.194697 39 H 5.232156 4.592035 5.846929 8.356983 8.864280 40 H 6.020466 5.809758 7.071576 8.036574 8.557110 41 H 5.419121 5.612242 6.447373 6.447964 6.999031 42 H 4.585116 5.319428 5.287988 4.479370 5.316308 43 H 4.111298 4.745552 4.908193 3.817810 4.362344 21 22 23 24 25 21 H 0.000000 22 H 1.775675 0.000000 23 C 4.242488 4.595968 0.000000 24 C 4.966814 5.718400 1.538581 0.000000 25 C 5.510654 6.462013 2.537725 1.518521 0.000000 26 C 4.795543 5.893440 3.014072 2.602933 1.549225 27 H 4.776142 6.133479 3.753637 3.124193 2.155290 28 O 5.928857 6.921594 4.083565 3.768805 2.442788 29 O 6.707634 7.666288 3.555763 2.401451 1.208986 30 H 5.929548 6.557527 2.206973 1.093920 2.130800 31 H 4.547247 5.509241 2.169107 1.104722 2.124457 32 H 5.043350 5.188118 1.096035 2.166841 2.790990 33 H 4.296409 4.388789 1.097627 2.165153 3.476807 34 H 2.235526 3.161448 2.135218 2.745552 3.393917 35 O 8.393845 8.989327 6.125599 6.113083 4.900374 36 C 8.602017 9.437085 6.731058 6.493420 5.103344 37 H 8.384868 9.235965 7.059121 6.941824 5.591457 38 H 9.687366 10.520960 7.675715 7.361969 5.946931 39 H 8.177369 9.156012 6.249700 5.805096 4.338866 40 H 8.423232 8.511962 6.242176 6.801641 6.040633 41 H 7.046450 6.696968 5.241243 6.301585 6.063016 42 H 5.003832 4.408246 3.120880 4.573592 5.032197 43 H 4.611081 3.918946 4.245670 5.638873 5.874709 26 27 28 29 30 26 C 0.000000 27 H 1.095576 0.000000 28 O 1.460057 2.058873 0.000000 29 O 2.405183 2.856729 2.739994 0.000000 30 H 3.514291 4.032783 4.502033 2.522770 0.000000 31 H 2.911379 3.061507 4.268769 3.004795 1.767329 32 H 3.304299 4.242328 4.025997 3.600153 2.551683 33 H 4.049990 4.683566 5.176109 4.427675 2.513086 34 H 3.044436 3.288098 4.347738 4.597518 3.733839 35 O 4.408352 5.115843 3.059357 4.729266 6.547990 36 C 4.432900 4.857211 2.973923 4.852310 6.997204 37 H 4.642753 4.963919 3.229228 5.528402 7.574970 38 H 5.417860 5.803553 3.973956 5.526637 7.769299 39 H 3.738774 4.041809 2.342208 4.010830 6.300339 40 H 5.578188 6.504365 4.611996 6.187019 7.230435 41 H 5.618506 6.609930 5.234904 6.604425 6.803752 42 H 4.888343 5.816301 5.312324 5.909530 5.086357 43 H 5.263202 6.051623 5.557958 6.837534 6.368143 31 32 33 34 35 31 H 0.000000 32 H 3.074829 0.000000 33 H 2.513945 1.762560 0.000000 34 H 2.498928 3.057031 2.450791 0.000000 35 O 6.916888 5.536107 7.166212 6.908671 0.000000 36 C 7.136086 6.335328 7.817885 7.216063 1.430028 37 H 7.497923 6.735744 8.145865 7.256555 2.088459 38 H 8.027334 7.230784 8.753409 8.261697 2.018654 39 H 6.367034 5.983408 7.341058 6.689570 2.097280 40 H 7.716366 5.411447 7.099135 7.166810 2.544310 41 H 7.153889 4.423928 5.841106 6.068894 4.522360 42 H 5.253149 2.569407 3.316347 3.965697 6.127819 43 H 6.148847 3.940365 4.551518 4.279188 6.319353 36 37 38 39 40 36 C 0.000000 37 H 1.097967 0.000000 38 H 1.091692 1.785703 0.000000 39 H 1.092176 1.789162 1.786855 0.000000 40 H 3.850213 4.037569 4.346601 4.557301 0.000000 41 H 5.731541 5.775013 6.483104 6.166143 2.480119 42 H 7.128456 7.256570 8.060758 7.121720 4.976446 43 H 7.184456 7.045840 8.164875 7.297729 5.037139 41 42 43 41 H 0.000000 42 H 2.944528 0.000000 43 H 2.884019 1.753708 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573470 -1.518578 1.472054 2 6 0 0.121467 -1.493396 1.027726 3 6 0 -0.906073 -2.311752 1.530306 4 6 0 -2.229729 -2.125791 1.115988 5 6 0 -2.613165 -1.095348 0.234504 6 6 0 -1.583888 -0.271951 -0.240484 7 6 0 -0.264471 -0.520414 0.119255 8 6 0 0.630862 0.470155 -0.584690 9 6 0 1.811085 0.823859 0.346387 10 6 0 2.503351 -0.532837 0.705231 11 1 0 3.355264 -0.317917 1.360889 12 7 0 3.068855 -1.174643 -0.498008 13 6 0 2.074273 -1.383515 -1.558373 14 1 0 1.410617 -2.200993 -1.253626 15 1 0 2.599245 -1.726152 -2.456030 16 6 0 1.215382 -0.145513 -1.885015 17 1 0 0.406159 -0.427399 -2.569849 18 1 0 1.819281 0.619945 -2.391759 19 6 0 4.306909 -0.566011 -0.965224 20 1 0 4.733599 -1.187376 -1.759966 21 1 0 4.215164 0.462650 -1.363267 22 1 0 5.029823 -0.536947 -0.142547 23 6 0 1.369045 1.674405 1.540173 24 6 0 0.651796 2.943649 1.048434 25 6 0 -0.593763 2.623065 0.241145 26 6 0 -0.426671 1.565020 -0.878104 27 1 0 -0.249813 2.095683 -1.820126 28 8 0 -1.691718 0.853171 -1.035250 29 8 0 -1.654935 3.173562 0.421459 30 1 0 0.366791 3.613690 1.864816 31 1 0 1.330634 3.511178 0.386996 32 1 0 0.698739 1.105254 2.194428 33 1 0 2.238944 1.960801 2.145184 34 1 0 2.542838 1.413178 -0.224232 35 8 0 -3.949535 -0.939101 -0.010710 36 6 0 -4.334612 -0.482433 -1.309998 37 1 0 -3.977001 -1.172021 -2.085958 38 1 0 -5.426291 -0.477713 -1.307350 39 1 0 -3.960590 0.523204 -1.514081 40 1 0 -3.019967 -2.764022 1.498952 41 1 0 -0.678588 -3.098497 2.245316 42 1 0 1.611321 -1.271339 2.542065 43 1 0 2.009736 -2.519445 1.376307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4565548 0.2694460 0.2196737 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1972.5139897574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.11D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002389 -0.001092 -0.000335 Ang= 0.30 deg. 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) = -978.947884221 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000385758 0.000495313 0.000943467 2 6 -0.000764549 -0.000174487 0.001111953 3 6 -0.001402068 -0.000136150 0.001361929 4 6 -0.001192625 -0.000009426 -0.002364833 5 6 -0.001364945 0.001254372 -0.000210227 6 6 0.002746568 -0.000653564 -0.000224296 7 6 0.001818199 0.000181416 0.001614725 8 6 0.001087452 -0.000458886 -0.001200621 9 6 0.000871260 -0.001263698 0.000880881 10 6 -0.001118208 -0.000213788 0.000593001 11 1 0.000342158 0.000115221 -0.000312530 12 7 0.000583220 -0.000331485 -0.000372032 13 6 -0.000154103 0.000412254 0.000372433 14 1 0.000078712 0.000086956 -0.000008156 15 1 -0.000017569 -0.000378419 -0.000197120 16 6 0.000220909 0.000476854 -0.000009472 17 1 0.000087851 0.000019190 0.000099847 18 1 -0.000346513 -0.000178998 0.000003315 19 6 -0.000710379 0.000230942 0.000125368 20 1 0.000003101 -0.000232802 -0.000014354 21 1 0.000143299 -0.000053455 0.000019529 22 1 0.000169286 0.000147986 -0.000204932 23 6 -0.000094852 0.000410632 -0.001663721 24 6 -0.003980619 0.001067495 -0.000246813 25 6 0.000213501 -0.002826160 -0.004246293 26 6 0.001409940 -0.000449970 0.003596489 27 1 -0.000393564 -0.000453850 -0.000333830 28 8 -0.001958764 0.000283197 -0.001502201 29 8 0.000740975 0.002022867 0.004210316 30 1 0.000677315 -0.000044748 0.000495384 31 1 0.001673238 0.000219993 -0.000779941 32 1 0.000173771 0.000405403 0.000358085 33 1 0.000426233 -0.000342900 -0.000092215 34 1 -0.000345363 0.000875250 -0.000038870 35 8 -0.000222980 -0.001194240 -0.001396394 36 6 0.000788604 0.000507082 -0.000074374 37 1 -0.000267622 -0.000091761 -0.000203292 38 1 0.000119967 -0.000057165 0.000267256 39 1 -0.000321911 0.000288249 -0.000222513 40 1 0.000181296 0.000168827 0.000144822 41 1 0.000220038 0.000090660 0.000099408 42 1 0.000151583 0.000073898 -0.000273991 43 1 0.000113915 -0.000288105 -0.000105183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246293 RMS 0.001051313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004638706 RMS 0.000506640 Search for a local minimum. Step number 9 out of a maximum of 258 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 8 9 DE= -6.19D-04 DEPred=-4.09D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 2.4000D+00 1.2301D+00 Trust test= 1.52D+00 RLast= 4.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00136 0.00536 0.00591 0.00771 0.00917 Eigenvalues --- 0.01136 0.01232 0.01305 0.01479 0.01755 Eigenvalues --- 0.01832 0.02115 0.02349 0.02408 0.02505 Eigenvalues --- 0.02654 0.02760 0.02782 0.02807 0.02829 Eigenvalues --- 0.03264 0.03503 0.03744 0.04013 0.04190 Eigenvalues --- 0.04201 0.04507 0.04572 0.04706 0.04844 Eigenvalues --- 0.05020 0.05427 0.05594 0.05745 0.05841 Eigenvalues --- 0.05942 0.06523 0.06658 0.06848 0.07358 Eigenvalues --- 0.07624 0.07884 0.07929 0.08015 0.08349 Eigenvalues --- 0.08487 0.09335 0.09579 0.09801 0.09823 Eigenvalues --- 0.10102 0.10483 0.10719 0.11128 0.11411 Eigenvalues --- 0.12419 0.14537 0.14919 0.15963 0.15992 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16007 Eigenvalues --- 0.16039 0.17095 0.17519 0.17955 0.20124 Eigenvalues --- 0.20555 0.22551 0.22564 0.23314 0.23827 Eigenvalues --- 0.24494 0.24854 0.24974 0.25710 0.26375 Eigenvalues --- 0.26667 0.27094 0.27315 0.27900 0.29234 Eigenvalues --- 0.29436 0.29480 0.30397 0.31766 0.31805 Eigenvalues --- 0.31886 0.31943 0.31948 0.31976 0.32031 Eigenvalues --- 0.32047 0.32055 0.32062 0.32083 0.32101 Eigenvalues --- 0.32107 0.32128 0.32170 0.32345 0.32608 Eigenvalues --- 0.33276 0.33329 0.34302 0.34577 0.34879 Eigenvalues --- 0.35471 0.37256 0.37734 0.43112 0.45860 Eigenvalues --- 0.46879 0.49635 0.50606 0.52102 0.55247 Eigenvalues --- 0.55525 0.56073 0.91098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.50978725D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.93632 -0.92056 -0.01576 Iteration 1 RMS(Cart)= 0.06670881 RMS(Int)= 0.00713061 Iteration 2 RMS(Cart)= 0.02006804 RMS(Int)= 0.00070067 Iteration 3 RMS(Cart)= 0.00066759 RMS(Int)= 0.00056428 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00056428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86988 -0.00050 0.00206 -0.00091 0.00132 2.87120 R2 2.94238 -0.00028 -0.00199 -0.00100 -0.00288 2.93950 R3 2.07654 0.00021 0.00106 0.00040 0.00146 2.07800 R4 2.07115 0.00032 -0.00067 0.00098 0.00031 2.07146 R5 2.65782 -0.00164 0.00089 -0.00278 -0.00192 2.65591 R6 2.61914 -0.00184 -0.00085 -0.00396 -0.00491 2.61423 R7 2.64447 -0.00253 -0.00026 -0.00531 -0.00546 2.63901 R8 2.05447 0.00014 -0.00017 0.00055 0.00038 2.05485 R9 2.66301 -0.00097 0.00269 0.00001 0.00283 2.66584 R10 2.05144 0.00022 -0.00045 0.00074 0.00029 2.05173 R11 2.64765 -0.00275 0.00107 -0.00409 -0.00300 2.64465 R12 2.58446 -0.00166 -0.00477 -0.00455 -0.00932 2.57513 R13 2.62666 -0.00153 0.00145 -0.00150 0.00021 2.62687 R14 2.61109 0.00067 0.00489 0.00424 0.00970 2.62079 R15 2.85241 0.00008 -0.00069 0.00011 -0.00101 2.85140 R16 2.91835 0.00030 -0.00026 -0.00224 -0.00267 2.91568 R17 2.93459 -0.00022 -0.00084 0.00026 -0.00060 2.93399 R18 2.92950 0.00029 -0.00394 0.00116 -0.00368 2.92582 R19 2.95706 -0.00052 0.00140 -0.00117 0.00029 2.95735 R20 2.89317 0.00060 -0.00006 0.00037 0.00087 2.89404 R21 2.07729 0.00026 -0.00107 0.00111 0.00003 2.07733 R22 2.07167 0.00035 0.00031 0.00075 0.00106 2.07274 R23 2.78982 0.00006 -0.00153 0.00022 -0.00129 2.78853 R24 2.77552 -0.00005 -0.00035 -0.00089 -0.00098 2.77454 R25 2.75246 0.00032 -0.00064 0.00028 -0.00037 2.75209 R26 2.07145 0.00005 0.00028 -0.00038 -0.00010 2.07135 R27 2.06904 0.00038 0.00022 0.00082 0.00104 2.07008 R28 2.91351 -0.00014 0.00085 0.00059 0.00143 2.91494 R29 2.07294 0.00007 -0.00024 -0.00024 -0.00048 2.07246 R30 2.07647 0.00031 0.00045 0.00068 0.00113 2.07760 R31 2.06990 0.00022 0.00025 0.00022 0.00048 2.07037 R32 2.09154 -0.00015 0.00082 -0.00037 0.00045 2.09199 R33 2.07031 0.00029 0.00045 0.00058 0.00103 2.07134 R34 2.90750 0.00097 -0.00223 0.00808 0.00619 2.91369 R35 2.07121 0.00035 -0.00185 0.00238 0.00054 2.07174 R36 2.07421 -0.00009 0.00309 -0.00167 0.00142 2.07563 R37 2.86959 0.00130 -0.00603 0.00349 -0.00285 2.86674 R38 2.06721 0.00009 -0.00153 0.00013 -0.00140 2.06581 R39 2.08762 -0.00126 -0.00058 -0.00356 -0.00414 2.08348 R40 2.92761 0.00013 -0.00221 -0.00112 -0.00393 2.92368 R41 2.28465 0.00464 -0.00745 0.00791 0.00046 2.28511 R42 2.07034 0.00047 0.00239 0.00073 0.00312 2.07346 R43 2.75911 -0.00213 -0.00287 -0.00781 -0.01062 2.74849 R44 2.70236 -0.00060 -0.00092 -0.00142 -0.00234 2.70002 R45 2.07486 0.00016 0.00034 0.00009 0.00043 2.07529 R46 2.06300 0.00028 0.00056 0.00010 0.00066 2.06366 R47 2.06391 0.00046 -0.00136 0.00008 -0.00128 2.06264 A1 2.00028 0.00009 0.00048 0.00069 0.00105 2.00133 A2 1.89030 0.00013 -0.00115 0.00177 0.00052 1.89083 A3 1.94998 -0.00009 -0.00130 -0.00073 -0.00188 1.94810 A4 1.89288 -0.00005 -0.00250 -0.00087 -0.00336 1.88953 A5 1.87275 -0.00007 0.00395 -0.00024 0.00376 1.87651 A6 1.85128 -0.00003 0.00048 -0.00076 -0.00029 1.85099 A7 2.19483 -0.00021 0.00252 0.00095 0.00373 2.19857 A8 2.05969 0.00040 0.00012 0.00117 0.00113 2.06081 A9 2.02557 -0.00019 -0.00263 -0.00190 -0.00464 2.02093 A10 2.10357 -0.00020 -0.00019 -0.00094 -0.00117 2.10241 A11 2.09810 0.00029 -0.00006 0.00202 0.00198 2.10008 A12 2.08151 -0.00009 0.00024 -0.00108 -0.00081 2.08070 A13 2.14092 0.00033 0.00252 0.00288 0.00548 2.14640 A14 2.10131 -0.00013 -0.00062 -0.00059 -0.00127 2.10004 A15 2.04036 -0.00021 -0.00167 -0.00235 -0.00407 2.03629 A16 2.02852 -0.00012 -0.00167 -0.00155 -0.00327 2.02525 A17 2.05056 -0.00019 -0.01304 -0.00754 -0.02069 2.02987 A18 2.20175 0.00032 0.01524 0.00989 0.02507 2.22682 A19 2.09966 -0.00017 -0.00228 -0.00220 -0.00467 2.09499 A20 2.23473 0.00007 0.00642 0.00447 0.01101 2.24574 A21 1.94819 0.00010 -0.00411 -0.00212 -0.00618 1.94201 A22 2.16452 0.00035 0.00494 0.00403 0.00918 2.17370 A23 2.21582 -0.00027 -0.00261 -0.00333 -0.00606 2.20976 A24 1.90185 -0.00008 -0.00163 -0.00040 -0.00242 1.89943 A25 1.89911 0.00008 0.00629 0.00283 0.00927 1.90838 A26 1.93221 0.00006 -0.00658 0.00062 -0.00597 1.92624 A27 1.71845 -0.00018 -0.00341 -0.00394 -0.00749 1.71096 A28 1.88387 0.00014 0.00220 -0.00088 0.00152 1.88539 A29 2.06428 0.00019 -0.00036 0.00115 0.00021 2.06449 A30 1.95875 -0.00030 0.00095 0.00025 0.00153 1.96028 A31 1.85228 -0.00030 -0.00044 -0.00123 -0.00178 1.85049 A32 1.95702 0.00028 0.00313 0.00189 0.00393 1.96095 A33 1.89500 0.00032 -0.00534 0.00297 -0.00212 1.89288 A34 2.01594 0.00007 0.00518 0.00040 0.00638 2.02231 A35 1.86435 0.00009 0.00179 0.00184 0.00354 1.86789 A36 1.87457 -0.00044 -0.00491 -0.00553 -0.01024 1.86434 A37 1.97972 -0.00027 -0.00241 -0.00279 -0.00537 1.97435 A38 1.86885 0.00001 0.00167 -0.00311 -0.00139 1.86745 A39 1.93363 -0.00006 0.00337 0.00240 0.00563 1.93927 A40 1.88700 0.00005 -0.00120 0.00192 0.00079 1.88779 A41 1.93850 0.00036 -0.00276 0.00255 -0.00012 1.93839 A42 1.84940 -0.00009 0.00169 -0.00111 0.00067 1.85006 A43 1.97235 -0.00023 0.00264 -0.00077 0.00172 1.97408 A44 1.98818 -0.00001 -0.00171 -0.00048 -0.00218 1.98600 A45 1.98606 0.00018 0.00171 0.00044 0.00234 1.98840 A46 1.89159 -0.00009 0.00121 -0.00137 -0.00018 1.89142 A47 1.88780 -0.00010 0.00079 -0.00093 -0.00016 1.88764 A48 1.99984 0.00009 0.00185 -0.00005 0.00184 2.00168 A49 1.85964 0.00000 -0.00106 0.00008 -0.00097 1.85867 A50 1.89700 -0.00008 0.00029 -0.00042 -0.00017 1.89683 A51 1.92271 0.00017 -0.00321 0.00264 -0.00056 1.92215 A52 1.92904 -0.00008 -0.00324 0.00143 -0.00189 1.92715 A53 1.92513 -0.00010 0.00217 -0.00300 -0.00081 1.92432 A54 1.89320 0.00019 0.00078 0.00270 0.00350 1.89670 A55 1.91440 0.00002 0.00082 -0.00105 -0.00008 1.91432 A56 1.92934 0.00001 -0.00060 0.00001 -0.00070 1.92864 A57 1.87186 -0.00004 0.00019 -0.00012 0.00006 1.87192 A58 1.90373 -0.00006 0.00100 -0.00052 0.00047 1.90420 A59 2.01891 -0.00004 0.00008 0.00039 0.00047 2.01938 A60 1.90825 -0.00011 0.00071 -0.00072 -0.00001 1.90824 A61 1.87401 0.00006 -0.00061 0.00026 -0.00036 1.87365 A62 1.87847 0.00007 -0.00068 0.00029 -0.00039 1.87809 A63 1.87559 0.00009 -0.00060 0.00033 -0.00026 1.87533 A64 1.92163 -0.00023 -0.00356 -0.00175 -0.00651 1.91512 A65 1.93215 -0.00002 0.00835 -0.00106 0.00712 1.93927 A66 1.92402 0.00018 -0.00084 -0.00104 -0.00100 1.92303 A67 1.91140 -0.00002 0.00101 -0.00370 -0.00245 1.90896 A68 1.90750 0.00020 -0.00031 0.00709 0.00729 1.91479 A69 1.86623 -0.00011 -0.00471 0.00064 -0.00426 1.86197 A70 1.95857 -0.00068 -0.02173 -0.01549 -0.04061 1.91796 A71 1.96950 0.00002 0.00112 -0.00354 -0.00224 1.96726 A72 1.90572 -0.00059 -0.00329 -0.00129 -0.00338 1.90234 A73 1.88847 0.00011 -0.00408 -0.00213 -0.00545 1.88302 A74 1.86939 0.00100 0.01589 0.01927 0.03545 1.90485 A75 1.86739 0.00024 0.01511 0.00541 0.01999 1.88738 A76 2.02616 0.00070 -0.01154 -0.00334 -0.01989 2.00628 A77 2.14664 0.00025 0.00142 0.00326 0.00687 2.15351 A78 2.10993 -0.00094 0.01033 0.00093 0.01346 2.12339 A79 2.00334 -0.00042 -0.01144 -0.00969 -0.02393 1.97941 A80 1.97655 -0.00014 -0.00034 -0.00042 -0.00003 1.97651 A81 1.84118 0.00011 -0.00331 -0.00099 -0.00427 1.83691 A82 1.88369 0.00023 0.00586 0.00704 0.01341 1.89709 A83 1.89366 0.00035 0.00663 0.00095 0.00925 1.90291 A84 1.85821 -0.00009 0.00392 0.00387 0.00752 1.86573 A85 1.84157 0.00007 -0.00337 -0.00307 -0.00736 1.83421 A86 2.05162 0.00004 0.01307 0.00836 0.02144 2.07306 A87 1.93247 0.00014 -0.00068 0.00139 0.00071 1.93318 A88 1.84258 0.00012 -0.00229 -0.00066 -0.00295 1.83963 A89 1.95153 -0.00034 0.00069 -0.00131 -0.00062 1.95091 A90 1.90724 0.00009 -0.00030 0.00074 0.00043 1.90767 A91 1.91208 -0.00012 -0.00046 -0.00198 -0.00244 1.90964 A92 1.91657 0.00013 0.00304 0.00196 0.00501 1.92158 D1 3.10573 -0.00008 -0.01938 -0.00940 -0.02863 3.07710 D2 -0.12400 -0.00006 -0.01931 -0.00637 -0.02566 -0.14967 D3 -1.06185 0.00002 -0.02313 -0.00876 -0.03187 -1.09372 D4 1.99160 0.00004 -0.02305 -0.00573 -0.02890 1.96270 D5 0.97090 0.00001 -0.02398 -0.00903 -0.03297 0.93793 D6 -2.25883 0.00003 -0.02391 -0.00600 -0.03000 -2.28883 D7 0.63820 0.00019 0.01588 0.00591 0.02150 0.65970 D8 2.71841 0.00010 0.01407 0.00456 0.01838 2.73680 D9 -1.55573 -0.00004 0.01874 0.00273 0.02131 -1.53442 D10 -1.47598 0.00000 0.01889 0.00382 0.02260 -1.45338 D11 0.60422 -0.00009 0.01707 0.00247 0.01949 0.62371 D12 2.61327 -0.00023 0.02175 0.00064 0.02241 2.63569 D13 2.81439 0.00008 0.01756 0.00525 0.02270 2.83709 D14 -1.38859 -0.00001 0.01574 0.00391 0.01958 -1.36900 D15 0.62046 -0.00014 0.02042 0.00207 0.02251 0.64297 D16 3.05432 0.00002 0.00103 0.00240 0.00312 3.05744 D17 -0.08918 0.00008 0.00194 0.00396 0.00577 -0.08342 D18 -0.00066 -0.00002 0.00084 -0.00071 -0.00003 -0.00069 D19 3.13902 0.00004 0.00175 0.00085 0.00261 -3.14155 D20 -2.99126 0.00001 -0.00737 -0.00507 -0.01217 -3.00343 D21 0.09717 0.00004 0.00883 0.00299 0.01203 0.10920 D22 0.07073 0.00002 -0.00706 -0.00220 -0.00911 0.06162 D23 -3.12402 0.00006 0.00915 0.00585 0.01509 -3.10893 D24 -0.04729 -0.00003 0.00530 0.00015 0.00547 -0.04182 D25 3.13265 0.00007 -0.00133 0.00207 0.00095 3.13360 D26 3.09620 -0.00009 0.00440 -0.00139 0.00285 3.09904 D27 -0.00705 0.00001 -0.00223 0.00052 -0.00167 -0.00872 D28 0.02626 0.00009 -0.00506 0.00323 -0.00172 0.02454 D29 -3.04613 -0.00014 -0.01314 -0.00891 -0.02150 -3.06763 D30 3.13076 -0.00001 0.00137 0.00141 0.00269 3.13345 D31 0.05838 -0.00023 -0.00670 -0.01073 -0.01709 0.04129 D32 0.04114 -0.00010 -0.00129 -0.00618 -0.00750 0.03364 D33 -3.05986 -0.00019 -0.00212 -0.01125 -0.01307 -3.07293 D34 3.10669 0.00012 0.00608 0.00631 0.01262 3.11931 D35 0.00569 0.00003 0.00524 0.00124 0.00705 0.01273 D36 -2.57032 -0.00078 -0.12041 -0.12560 -0.24601 -2.81633 D37 0.64817 -0.00101 -0.12837 -0.13848 -0.26685 0.38132 D38 -0.09358 0.00004 0.00743 0.00587 0.01326 -0.08032 D39 3.09293 0.00002 -0.00617 -0.00082 -0.00710 3.08583 D40 3.01363 0.00012 0.00838 0.01032 0.01831 3.03194 D41 -0.08305 0.00010 -0.00523 0.00362 -0.00205 -0.08510 D42 2.82739 -0.00010 -0.01019 -0.00890 -0.01861 2.80879 D43 -0.27650 -0.00018 -0.01098 -0.01359 -0.02377 -0.30028 D44 -0.55952 -0.00014 0.00398 -0.00058 0.00298 -0.55654 D45 1.50806 0.00012 0.00667 0.00046 0.00697 1.51503 D46 -2.72060 -0.00029 0.00356 -0.00103 0.00282 -2.71778 D47 2.53549 -0.00009 0.01842 0.00661 0.02437 2.55985 D48 -1.68012 0.00016 0.02111 0.00765 0.02836 -1.65176 D49 0.37441 -0.00025 0.01799 0.00616 0.02421 0.39862 D50 0.98455 0.00022 -0.00657 0.00133 -0.00499 0.97956 D51 -1.23156 0.00016 -0.01489 0.00045 -0.01445 -1.24601 D52 2.98322 0.00032 -0.00725 0.00423 -0.00279 2.98043 D53 -1.11320 0.00002 -0.00354 -0.00053 -0.00404 -1.11724 D54 2.95387 -0.00004 -0.01185 -0.00140 -0.01350 2.94038 D55 0.88547 0.00012 -0.00422 0.00238 -0.00184 0.88363 D56 2.92329 0.00016 -0.00666 -0.00102 -0.00784 2.91545 D57 0.70717 0.00010 -0.01498 -0.00190 -0.01729 0.68988 D58 -1.36123 0.00026 -0.00734 0.00188 -0.00563 -1.36687 D59 -1.07168 -0.00013 -0.00548 -0.00243 -0.00818 -1.07986 D60 1.04838 -0.00022 -0.00515 -0.00480 -0.01007 1.03831 D61 3.09372 -0.00021 -0.00324 -0.00505 -0.00839 3.08533 D62 1.00513 0.00009 -0.00029 0.00084 0.00055 1.00568 D63 3.12519 0.00000 0.00005 -0.00153 -0.00134 3.12386 D64 -1.11266 0.00001 0.00196 -0.00178 0.00034 -1.11232 D65 -2.97283 0.00022 0.00184 0.00186 0.00336 -2.96948 D66 -0.85277 0.00012 0.00218 -0.00052 0.00147 -0.85130 D67 1.19257 0.00013 0.00409 -0.00077 0.00314 1.19571 D68 1.55478 0.00030 -0.02545 -0.02009 -0.04477 1.51001 D69 -2.55434 0.00014 -0.02727 -0.01884 -0.04621 -2.60056 D70 -0.52880 0.00002 -0.02475 -0.01500 -0.03979 -0.56860 D71 -0.48295 0.00023 -0.03063 -0.02137 -0.05107 -0.53402 D72 1.69111 0.00008 -0.03245 -0.02012 -0.05251 1.63860 D73 -2.56654 -0.00004 -0.02993 -0.01628 -0.04609 -2.61263 D74 -2.69424 0.00016 -0.03443 -0.02139 -0.05497 -2.74921 D75 -0.52018 0.00000 -0.03625 -0.02014 -0.05641 -0.57659 D76 1.50536 -0.00011 -0.03373 -0.01629 -0.05000 1.45537 D77 -1.08066 0.00000 -0.00070 -0.00185 -0.00230 -1.08296 D78 3.13276 0.00012 -0.00050 0.00243 0.00216 3.13491 D79 1.11067 0.00000 -0.00031 0.00125 0.00096 1.11163 D80 1.09959 0.00018 0.00655 -0.00007 0.00583 1.10542 D81 -0.97018 0.00030 0.00674 0.00421 0.01029 -0.95989 D82 -2.99227 0.00019 0.00694 0.00302 0.00909 -2.98318 D83 -3.10020 -0.00026 0.00478 -0.00552 -0.00068 -3.10088 D84 1.11321 -0.00014 0.00498 -0.00123 0.00378 1.11700 D85 -0.90887 -0.00026 0.00517 -0.00242 0.00258 -0.90629 D86 -0.97317 -0.00027 0.01109 0.00410 0.01564 -0.95753 D87 1.14285 -0.00046 0.01549 -0.00241 0.01289 1.15574 D88 -3.07902 -0.00049 0.01432 -0.00293 0.01141 -3.06761 D89 -3.09815 -0.00015 0.00519 0.00391 0.00985 -3.08830 D90 -0.98213 -0.00034 0.00959 -0.00259 0.00710 -0.97503 D91 1.07919 -0.00037 0.00842 -0.00312 0.00562 1.08480 D92 1.10727 0.00001 0.00321 0.00531 0.00878 1.11605 D93 -3.05989 -0.00018 0.00761 -0.00120 0.00603 -3.05386 D94 -0.99858 -0.00021 0.00644 -0.00172 0.00455 -0.99403 D95 1.24231 -0.00018 -0.00129 0.00164 0.00005 1.24236 D96 -2.73889 -0.00015 0.00214 0.00108 0.00304 -2.73585 D97 -0.97452 -0.00006 0.00142 0.00152 0.00288 -0.97164 D98 1.32746 -0.00002 0.00484 0.00096 0.00587 1.33333 D99 -3.01971 -0.00026 0.00330 -0.00145 0.00161 -3.01810 D100 -0.71772 -0.00022 0.00672 -0.00201 0.00461 -0.71312 D101 -1.27152 -0.00003 -0.00360 -0.00269 -0.00628 -1.27780 D102 3.00202 0.00007 -0.00340 -0.00160 -0.00497 2.99705 D103 0.85005 -0.00014 -0.00111 -0.00428 -0.00540 0.84465 D104 2.70864 0.00002 -0.00533 -0.00168 -0.00705 2.70159 D105 0.69899 0.00012 -0.00512 -0.00058 -0.00574 0.69325 D106 -1.45298 -0.00008 -0.00283 -0.00327 -0.00617 -1.45916 D107 2.99519 0.00007 0.01228 0.00630 0.01860 3.01379 D108 -1.17412 0.00008 0.01230 0.00651 0.01882 -1.15529 D109 0.94535 0.00008 0.01212 0.00666 0.01880 0.96415 D110 -0.99267 -0.00009 0.01616 0.00514 0.02129 -0.97138 D111 1.12121 -0.00008 0.01618 0.00535 0.02152 1.14273 D112 -3.04250 -0.00008 0.01601 0.00550 0.02149 -3.02101 D113 -0.86580 -0.00006 0.00343 0.00169 0.00519 -0.86061 D114 -2.99219 0.00010 0.00228 0.00521 0.00748 -2.98471 D115 1.23044 0.00014 0.00191 0.00600 0.00788 1.23832 D116 1.25280 -0.00017 0.00644 -0.00042 0.00607 1.25887 D117 -0.87359 -0.00001 0.00530 0.00310 0.00837 -0.86522 D118 -2.93415 0.00003 0.00492 0.00389 0.00877 -2.92538 D119 -2.99892 -0.00012 0.00353 0.00091 0.00450 -2.99442 D120 1.15787 0.00004 0.00239 0.00443 0.00679 1.16467 D121 -0.90268 0.00007 0.00201 0.00522 0.00719 -0.89549 D122 1.06007 -0.00018 0.03691 0.01506 0.05060 1.11067 D123 -3.08402 -0.00054 0.01540 -0.00220 0.01239 -3.07163 D124 -1.00982 -0.00062 0.03282 0.00149 0.03380 -0.97602 D125 -1.06830 0.00000 0.02814 0.01993 0.04753 -1.02077 D126 1.07079 -0.00036 0.00664 0.00267 0.00932 1.08011 D127 -3.13819 -0.00044 0.02405 0.00637 0.03073 -3.10746 D128 -3.10736 0.00003 0.03342 0.01720 0.04989 -3.05747 D129 -0.96826 -0.00033 0.01191 -0.00006 0.01168 -0.95659 D130 1.10594 -0.00041 0.02933 0.00364 0.03309 1.13903 D131 -0.84944 -0.00019 -0.08683 -0.04371 -0.12972 -0.97916 D132 2.32427 -0.00019 -0.09252 -0.07373 -0.16567 2.15859 D133 -3.03376 0.00018 -0.06975 -0.02694 -0.09654 -3.13030 D134 0.13994 0.00017 -0.07544 -0.05696 -0.13249 0.00745 D135 1.24176 -0.00067 -0.09320 -0.04194 -0.13575 1.10601 D136 -1.86773 -0.00067 -0.09889 -0.07196 -0.17170 -2.03943 D137 0.54932 0.00009 0.08344 0.04686 0.12968 0.67900 D138 -1.67287 0.00040 0.08772 0.04895 0.13687 -1.53600 D139 2.60341 0.00021 0.07680 0.04026 0.11592 2.71933 D140 -2.62365 0.00011 0.08880 0.07625 0.16483 -2.45882 D141 1.43734 0.00042 0.09309 0.07834 0.17203 1.60936 D142 -0.56957 0.00024 0.08217 0.06965 0.15107 -0.41849 D143 0.51384 0.00000 0.02299 0.01783 0.04029 0.55413 D144 -1.64102 0.00024 0.03486 0.02942 0.06617 -1.57485 D145 2.61871 -0.00015 0.02288 0.01877 0.04180 2.66051 D146 1.02995 -0.00042 -0.00265 -0.02492 -0.02757 1.00238 D147 3.09213 -0.00017 -0.00470 -0.02370 -0.02839 3.06373 D148 -1.10757 -0.00012 -0.00205 -0.02245 -0.02450 -1.13207 Item Value Threshold Converged? Maximum Force 0.004639 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.687031 0.001800 NO RMS Displacement 0.081032 0.001200 NO Predicted change in Energy=-5.005977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032508 0.150176 -0.114206 2 6 0 0.096059 -0.002191 1.396173 3 6 0 1.266529 -0.115202 2.165919 4 6 0 1.196250 -0.150124 3.560218 5 6 0 -0.015891 -0.027111 4.271316 6 6 0 -1.172903 0.104446 3.495055 7 6 0 -1.088029 0.068113 2.108046 8 6 0 -2.480296 0.152804 1.532552 9 6 0 -2.434875 0.922422 0.196066 10 6 0 -1.406181 0.162154 -0.705533 11 1 0 -1.351411 0.678340 -1.671774 12 7 0 -1.870611 -1.206861 -1.001477 13 6 0 -2.158389 -1.991274 0.205815 14 1 0 -1.206372 -2.264052 0.675620 15 1 0 -2.633438 -2.929209 -0.101747 16 6 0 -3.035337 -1.269279 1.249395 17 1 0 -3.066281 -1.856110 2.175364 18 1 0 -4.069134 -1.177847 0.886595 19 6 0 -2.920915 -1.266050 -2.008599 20 1 0 -3.114877 -2.313848 -2.263208 21 1 0 -3.888451 -0.811715 -1.720535 22 1 0 -2.579061 -0.761309 -2.919542 23 6 0 -2.172557 2.418221 0.393912 24 6 0 -3.219600 3.006854 1.360627 25 6 0 -3.075079 2.368392 2.729135 26 6 0 -3.174109 0.824478 2.742778 27 1 0 -4.228562 0.540621 2.849826 28 8 0 -2.478144 0.314991 3.913863 29 8 0 -2.891816 3.001645 3.742860 30 1 0 -3.120425 4.088667 1.482623 31 1 0 -4.228351 2.796716 0.968402 32 1 0 -1.167640 2.593137 0.795733 33 1 0 -2.222360 2.942416 -0.570023 34 1 0 -3.416638 0.833281 -0.290351 35 8 0 0.082170 0.009884 5.629981 36 6 0 -1.080643 -0.270572 6.411420 37 1 0 -1.482061 -1.263728 6.169479 38 1 0 -0.741676 -0.261324 7.449479 39 1 0 -1.858466 0.480872 6.264135 40 1 0 2.101255 -0.244939 4.152486 41 1 0 2.238306 -0.175818 1.681801 42 1 0 0.525338 1.094373 -0.387690 43 1 0 0.592145 -0.642621 -0.623979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519374 0.000000 3 C 2.606185 1.405446 0.000000 4 C 3.865988 2.432158 1.396506 0.000000 5 C 4.389370 2.877430 2.466791 1.410701 0.000000 6 C 3.805505 2.454983 2.786696 2.383682 1.399488 7 C 2.490129 1.383392 2.362392 2.715577 2.416254 8 C 3.004331 2.584614 3.809420 4.209535 3.688698 9 C 2.603961 2.949711 4.319418 5.064873 4.833296 10 C 1.555519 2.588611 3.932626 5.006675 5.170856 11 H 2.149467 3.459854 4.712876 5.877981 6.132013 12 N 2.500133 3.326823 4.589746 5.597445 5.712630 13 C 3.080301 3.233565 4.369407 5.088757 4.997652 14 H 2.826153 2.707681 3.599136 4.308385 4.398883 15 H 4.073087 4.273331 5.317018 5.983294 5.864930 16 C 3.644987 3.381227 4.547302 4.949620 4.448825 17 H 4.343939 3.747606 4.669485 4.795558 4.128333 18 H 4.425914 4.357828 5.588844 5.994058 5.404563 19 C 3.783798 4.721435 6.023764 7.014845 7.029329 20 H 4.538244 5.389335 6.606658 7.561733 7.585043 21 H 4.345049 5.123038 6.493341 7.360587 7.177367 22 H 3.939671 5.133997 6.408427 7.524215 7.669245 23 C 3.203830 3.465479 4.624452 5.288738 5.066075 24 C 4.572958 4.477634 5.524589 5.856999 5.285906 25 C 4.760480 4.177628 5.033390 5.027710 4.180357 26 C 4.347348 3.631904 4.575481 4.551713 3.610536 27 H 5.205252 4.594573 5.576186 5.514559 4.482136 28 O 4.749303 3.614678 4.154871 3.720560 2.511473 29 O 5.617785 4.843281 5.430774 5.165200 4.209937 30 H 5.291745 5.204649 6.114309 6.396674 5.861277 31 H 5.131387 5.168887 6.333011 6.695347 6.052112 32 H 2.869914 2.948422 3.890719 4.555857 4.502432 33 H 3.617845 4.232222 5.385792 6.189474 6.093042 34 H 3.520550 3.985150 5.372610 6.088735 5.754490 35 O 5.746115 4.233849 3.663070 2.355991 1.362702 36 C 6.633244 5.158426 4.853621 3.650767 2.402710 37 H 6.616475 5.183280 4.990226 3.901500 2.698500 38 H 7.614330 6.116492 5.654224 4.346755 3.268386 39 H 6.660959 5.267882 5.188090 4.128028 2.761242 40 H 4.758202 3.417162 2.158714 1.085728 2.131637 41 H 2.863120 2.168167 1.087379 2.148253 3.436437 42 H 1.099628 2.137498 2.921190 4.193432 4.822550 43 H 1.096170 2.176526 2.918304 4.256172 4.971164 6 7 8 9 10 6 C 0.000000 7 C 1.390078 0.000000 8 C 2.358608 1.508898 0.000000 9 C 3.625601 2.489880 1.542909 0.000000 10 C 4.207456 2.833071 2.482506 1.564960 0.000000 11 H 5.201667 3.837810 3.437771 2.173085 1.096845 12 N 4.735517 3.450671 2.939678 2.507260 1.475629 13 C 4.022725 3.000871 2.541835 2.926801 2.456344 14 H 3.682406 2.739497 2.863286 3.448595 2.798925 15 H 4.926784 4.031800 3.491875 3.868227 3.380420 16 C 3.224712 2.513545 1.552601 2.504718 2.919742 17 H 3.028241 2.760552 2.189138 3.469371 3.889587 18 H 4.103228 3.454177 2.170782 2.749320 3.379614 19 C 5.934981 4.699599 3.840187 3.144232 2.456047 20 H 6.540412 5.374915 4.571089 4.121150 3.387710 21 H 5.951128 4.824365 3.673659 2.965379 2.853123 22 H 6.623734 5.309215 4.546042 3.544397 2.670256 23 C 3.996242 3.104427 2.554079 1.531460 2.624109 24 C 4.143515 3.706538 2.953257 2.513335 3.955986 25 C 3.054563 3.102483 2.587355 2.986156 4.410176 26 C 2.255923 2.307964 1.548279 2.653639 3.931296 27 H 3.153350 3.261356 2.223071 3.225760 4.555179 28 O 1.386861 2.292236 2.386829 3.767341 4.744606 29 O 3.377844 3.812069 3.629147 4.136630 5.482520 30 H 4.869984 4.548257 3.987891 3.485731 4.810839 31 H 4.792500 4.313431 3.219352 2.706665 4.208042 32 H 3.671505 2.846796 2.867262 2.181003 2.867121 33 H 5.067573 4.089056 3.502754 2.170814 2.900753 34 H 4.460363 3.429316 2.159342 1.099275 2.159797 35 O 2.478319 3.711709 4.834831 6.057696 6.509771 36 C 2.941826 4.316687 5.093293 6.472079 7.137524 37 H 3.019938 4.292354 4.950165 6.431856 7.021730 38 H 3.994649 5.362779 6.180966 7.541895 8.192993 39 H 2.877412 4.247001 4.783532 6.111356 6.991596 40 H 3.357737 3.801219 5.292718 6.131269 6.005679 41 H 3.873343 3.362394 4.732386 5.025152 4.369883 42 H 4.351974 3.144019 3.688863 3.022118 2.168138 43 H 4.543120 3.285132 3.837085 3.504951 2.155834 11 12 13 14 15 11 H 0.000000 12 N 2.067087 0.000000 13 C 3.362052 1.468221 0.000000 14 H 3.766824 2.090818 1.096112 0.000000 15 H 4.137993 2.087558 1.095440 1.755919 0.000000 16 C 3.893848 2.535134 1.542520 2.159607 2.177722 17 H 4.915759 3.455932 2.172937 2.423821 2.554237 18 H 4.168537 2.898131 2.185422 3.069163 2.470893 19 C 2.521398 1.456343 2.451739 3.337768 2.546532 20 H 3.523179 2.089397 2.667395 3.504509 2.298340 21 H 2.942654 2.178271 2.845224 3.878710 2.946068 22 H 2.266415 2.092700 3.384913 4.131308 3.555660 23 C 2.822858 3.896088 4.413528 4.789212 5.390093 24 C 4.255298 5.015446 5.238419 5.683728 6.141577 25 C 5.019493 5.305718 5.119975 5.400789 6.022750 26 C 4.778269 4.454761 3.923815 4.205252 4.740655 27 H 5.361141 4.842124 4.205579 4.661222 4.826585 28 O 5.709719 5.181284 4.378438 4.330714 5.164695 29 O 6.090062 6.423638 6.162616 6.322677 7.072679 30 H 4.970912 5.981255 6.286607 6.683704 7.210962 31 H 4.442390 5.046582 5.271729 5.901648 6.039469 32 H 3.128708 4.261939 4.727199 4.858829 5.783627 33 H 2.664292 4.186452 4.994729 5.448960 5.904596 34 H 2.489478 2.656705 3.131689 3.925792 3.847766 35 O 7.471119 7.019264 6.200509 5.601501 6.990386 36 C 8.143204 7.513437 6.529309 6.073645 7.204226 37 H 8.079229 7.181700 6.045827 5.590987 6.589975 38 H 9.189777 8.578298 7.580928 7.078985 8.229058 39 H 7.954543 7.459069 6.550167 6.260298 7.263173 40 H 6.833399 6.577564 6.063865 5.206323 6.908047 41 H 4.986193 5.014602 4.980496 4.151978 5.873338 42 H 2.311740 3.378311 4.132294 3.925361 5.123362 43 H 2.572978 2.554611 3.173777 2.748210 3.988182 16 17 18 19 20 16 C 0.000000 17 H 1.096698 0.000000 18 H 1.099418 1.768242 0.000000 19 C 3.260003 4.227865 3.115820 0.000000 20 H 3.665491 4.462376 3.481719 1.095594 0.000000 21 H 3.123724 4.116401 2.638907 1.107035 1.774631 22 H 4.224482 5.233931 4.108588 1.096105 1.768686 23 C 3.882512 4.716166 4.095295 4.461609 5.508242 24 C 4.281547 4.933125 4.296293 5.449643 6.438401 25 C 3.927323 4.260652 4.118119 5.973195 6.844592 26 C 2.575514 2.742105 2.873289 5.197114 5.908679 27 H 2.694607 2.747747 2.613967 5.345867 5.960822 28 O 3.149567 2.842880 3.731509 6.145835 6.743325 29 O 4.947602 5.107374 5.197353 7.161937 8.023532 30 H 5.363696 5.985249 5.384373 6.395423 7.417782 31 H 4.246712 4.945296 3.978592 5.203652 6.148251 32 H 4.314205 5.030310 4.758912 5.082478 6.101423 33 H 4.659355 5.592424 4.744352 4.502074 5.593905 34 H 2.633812 3.665422 2.419832 2.757772 3.726613 35 O 5.526721 5.032799 6.414338 8.306289 8.827416 36 C 5.609345 4.939723 6.346488 8.676076 9.141239 37 H 5.159450 4.337467 5.882956 8.303689 8.653268 38 H 6.687145 5.980253 7.415082 9.757756 10.206921 39 H 5.440191 4.861929 6.046183 8.521658 9.061159 40 H 5.988471 5.762665 7.043440 8.013976 8.523470 41 H 5.403141 5.586200 6.435853 6.436243 6.985044 42 H 4.576603 5.307949 5.281662 4.480580 5.327729 43 H 4.130478 4.763712 4.929079 3.827195 4.384299 21 22 23 24 25 21 H 0.000000 22 H 1.776136 0.000000 23 C 4.224650 4.610166 0.000000 24 C 4.952008 5.738396 1.541858 0.000000 25 C 5.529396 6.476775 2.504057 1.517015 0.000000 26 C 4.807138 5.910217 3.010033 2.583636 1.547147 27 H 4.778357 6.140153 3.712689 3.052544 2.164679 28 O 5.916492 6.918383 4.111815 3.783503 2.444661 29 O 6.736741 7.658018 3.474647 2.404684 1.209228 30 H 5.904560 6.572245 2.207745 1.093179 2.124899 31 H 4.512946 5.522300 2.167853 1.102533 2.147948 32 H 5.032637 5.200740 1.096318 2.168134 2.725230 33 H 4.265330 4.400574 1.098377 2.173948 3.455587 34 H 2.230257 3.186989 2.127907 2.736599 3.404486 35 O 8.394698 8.987282 6.188724 6.173403 4.893433 36 C 8.620053 9.463241 6.680741 6.389614 4.949862 37 H 8.261195 9.168758 6.884091 6.661979 5.250330 38 H 9.710525 10.542418 7.681694 7.341336 5.885730 39 H 8.339459 9.295278 6.189628 5.681343 4.187971 40 H 8.407745 8.496209 6.283691 6.832285 5.970750 41 H 7.036861 6.687465 5.276685 6.326238 5.983475 42 H 4.989106 4.414875 3.105175 4.553982 4.929576 43 H 4.615925 3.916662 4.248345 5.637971 5.810173 26 27 28 29 30 26 C 0.000000 27 H 1.097226 0.000000 28 O 1.454436 2.060836 0.000000 29 O 2.412449 2.939564 2.723688 0.000000 30 H 3.499401 3.960536 4.534764 2.518442 0.000000 31 H 2.854744 2.937639 4.230594 3.086412 1.777938 32 H 3.308331 4.219166 4.078002 3.438781 2.553781 33 H 4.045509 4.635606 5.203271 4.364933 2.516698 34 H 3.042822 3.256621 4.338756 4.609125 3.718699 35 O 4.427512 5.156874 3.097315 4.621305 6.640306 36 C 4.363562 4.822072 2.921247 4.594450 6.888884 37 H 4.354987 4.671084 2.927856 5.105810 7.300616 38 H 5.408210 5.827374 3.980960 5.386009 7.757850 39 H 3.774776 4.156732 2.436246 3.711999 6.121404 40 H 5.564206 6.510038 4.619671 5.969829 7.292067 41 H 5.605399 6.610442 5.240982 6.376706 6.851387 42 H 4.853717 5.778210 5.303932 5.689997 5.074983 43 H 5.260427 6.058597 5.561988 6.669928 6.372287 31 32 33 34 35 31 H 0.000000 32 H 3.072330 0.000000 33 H 2.532189 1.760602 0.000000 34 H 2.469497 3.055269 2.439871 0.000000 35 O 6.933783 5.621848 7.235376 6.926036 0.000000 36 C 6.995911 6.304311 7.769644 7.182555 1.428788 37 H 7.147064 6.622040 7.978758 7.061829 2.088053 38 H 7.969497 7.252705 8.761781 8.261873 2.015651 39 H 6.246942 5.902738 7.273055 6.746360 2.095245 40 H 7.710640 5.477968 7.152270 7.165786 2.514882 41 H 7.152800 4.478024 5.889960 6.073389 4.502391 42 H 5.228242 2.552050 3.316376 3.951812 6.130651 43 H 6.132038 3.947475 4.558162 4.284849 6.308554 36 37 38 39 40 36 C 0.000000 37 H 1.098194 0.000000 38 H 1.092040 1.786445 0.000000 39 H 1.091499 1.787252 1.789725 0.000000 40 H 3.902296 4.236313 4.353469 4.545905 0.000000 41 H 5.778727 5.929918 6.492589 6.181631 2.475448 42 H 7.118296 7.251672 8.053847 7.092649 4.989034 43 H 7.241097 7.130160 8.191776 7.396881 5.024956 41 42 43 41 H 0.000000 42 H 2.971605 0.000000 43 H 2.871302 1.754264 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579003 -1.463580 1.502915 2 6 0 0.131321 -1.467878 1.041724 3 6 0 -0.889834 -2.297842 1.535366 4 6 0 -2.206405 -2.136618 1.098472 5 6 0 -2.597547 -1.125629 0.195706 6 6 0 -1.575773 -0.292779 -0.274298 7 6 0 -0.261305 -0.513603 0.120326 8 6 0 0.632832 0.471936 -0.591015 9 6 0 1.811673 0.849591 0.330005 10 6 0 2.508831 -0.497872 0.713950 11 1 0 3.360403 -0.268547 1.366103 12 7 0 3.075240 -1.160036 -0.476933 13 6 0 2.083457 -1.389700 -1.534900 14 1 0 1.424704 -2.206971 -1.219346 15 1 0 2.611771 -1.742924 -2.427147 16 6 0 1.216258 -0.162300 -1.882497 17 1 0 0.405836 -0.461954 -2.557902 18 1 0 1.814799 0.595829 -2.407577 19 6 0 4.314654 -0.558902 -0.949614 20 1 0 4.734330 -1.182385 -1.746776 21 1 0 4.227896 0.470761 -1.346846 22 1 0 5.041966 -0.534757 -0.129931 23 6 0 1.375244 1.733764 1.501814 24 6 0 0.640888 2.980058 0.968148 25 6 0 -0.632499 2.563580 0.256554 26 6 0 -0.434571 1.551081 -0.896413 27 1 0 -0.236655 2.106241 -1.821903 28 8 0 -1.673331 0.816793 -1.100564 29 8 0 -1.728288 2.977763 0.556441 30 1 0 0.368379 3.681343 1.761228 31 1 0 1.297680 3.505965 0.255670 32 1 0 0.714452 1.186777 2.184509 33 1 0 2.250065 2.042716 2.089749 34 1 0 2.537492 1.432189 -0.254950 35 8 0 -3.931117 -1.036175 -0.069898 36 6 0 -4.353647 -0.336322 -1.241696 37 1 0 -3.900286 -0.773847 -2.141177 38 1 0 -5.436972 -0.467617 -1.283154 39 1 0 -4.106205 0.725527 -1.190523 40 1 0 -2.992282 -2.783846 1.475697 41 1 0 -0.663366 -3.073284 2.263238 42 1 0 1.603250 -1.175244 2.563791 43 1 0 2.022465 -2.464678 1.450659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4659885 0.2692394 0.2212586 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1977.0314828874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.08D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000279 -0.000048 -0.003106 Ang= 0.36 deg. 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) = -978.948490214 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000510585 0.000371021 0.001108295 2 6 -0.000581749 0.000006944 -0.000034464 3 6 -0.000257887 -0.000092993 0.000794178 4 6 -0.000205448 -0.000232861 -0.001567824 5 6 -0.000166001 0.001113557 -0.000949452 6 6 0.001362216 -0.000628266 0.000556290 7 6 0.000472554 -0.000216601 0.000392783 8 6 0.000549437 -0.000821586 -0.001494347 9 6 0.000527160 -0.001065398 0.000714510 10 6 -0.001171112 0.000895737 0.000372355 11 1 0.000254418 -0.000105402 -0.000103343 12 7 0.000721792 -0.000296008 -0.000528073 13 6 -0.000425569 -0.000159792 0.000752758 14 1 0.000062263 0.000150019 0.000015626 15 1 0.000094057 -0.000048379 -0.000110696 16 6 -0.000203908 0.000326290 -0.000649492 17 1 0.000056102 0.000010076 0.000089516 18 1 -0.000005900 0.000043472 0.000069984 19 6 -0.000821289 0.000152353 -0.000243102 20 1 0.000120781 -0.000028873 0.000030179 21 1 0.000238845 -0.000137305 0.000079187 22 1 0.000051556 0.000067491 0.000054467 23 6 0.000768785 0.000680415 -0.002814838 24 6 -0.000711319 0.001534285 0.000207567 25 6 -0.003079176 -0.003889818 -0.003340923 26 6 0.000349859 -0.000760380 0.004221449 27 1 0.000433947 0.000134252 -0.000007242 28 8 -0.000549052 0.000674182 -0.001142769 29 8 0.001206167 0.001881289 0.003591480 30 1 0.000081942 0.000510904 -0.000596134 31 1 0.000892254 0.000513401 0.000302013 32 1 0.000113757 -0.000007486 0.000472112 33 1 -0.000136831 -0.000404478 0.000391397 34 1 -0.000157181 0.000161125 -0.000323925 35 8 -0.000563792 -0.000521094 0.000638305 36 6 0.000851884 -0.001020220 -0.000680990 37 1 -0.000324990 0.000599367 0.000062905 38 1 -0.000093564 0.000119641 0.000026165 39 1 -0.000528311 0.000730306 -0.000276657 40 1 0.000128477 0.000229634 0.000122265 41 1 0.000119905 0.000038077 0.000123546 42 1 0.000088936 -0.000249357 -0.000153250 43 1 -0.000074602 -0.000257539 -0.000171810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221449 RMS 0.000943494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004177588 RMS 0.000473135 Search for a local minimum. Step number 10 out of a maximum of 258 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 9 10 DE= -6.06D-04 DEPred=-5.01D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-01 DXNew= 2.4000D+00 2.0132D+00 Trust test= 1.21D+00 RLast= 6.71D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00134 0.00539 0.00597 0.00767 0.00918 Eigenvalues --- 0.01056 0.01215 0.01317 0.01469 0.01694 Eigenvalues --- 0.01822 0.02127 0.02362 0.02413 0.02531 Eigenvalues --- 0.02646 0.02766 0.02780 0.02806 0.02829 Eigenvalues --- 0.03265 0.03519 0.03900 0.04004 0.04204 Eigenvalues --- 0.04231 0.04525 0.04636 0.04845 0.04915 Eigenvalues --- 0.05027 0.05421 0.05600 0.05811 0.05842 Eigenvalues --- 0.06085 0.06528 0.06798 0.06844 0.07312 Eigenvalues --- 0.07621 0.07794 0.07909 0.07950 0.08157 Eigenvalues --- 0.08423 0.08974 0.09566 0.09709 0.09838 Eigenvalues --- 0.10106 0.10460 0.10749 0.11101 0.11309 Eigenvalues --- 0.12417 0.14531 0.14732 0.15968 0.15991 Eigenvalues --- 0.15993 0.15999 0.16000 0.16003 0.16023 Eigenvalues --- 0.16043 0.17077 0.17312 0.17944 0.19886 Eigenvalues --- 0.20419 0.22528 0.22828 0.23767 0.24524 Eigenvalues --- 0.24804 0.24887 0.25012 0.25685 0.26400 Eigenvalues --- 0.26646 0.26922 0.27312 0.27917 0.29195 Eigenvalues --- 0.29431 0.29493 0.30373 0.31739 0.31803 Eigenvalues --- 0.31893 0.31941 0.31947 0.31997 0.32033 Eigenvalues --- 0.32039 0.32057 0.32062 0.32088 0.32100 Eigenvalues --- 0.32112 0.32130 0.32180 0.32354 0.32870 Eigenvalues --- 0.33270 0.33329 0.34320 0.34465 0.34883 Eigenvalues --- 0.35482 0.37233 0.37451 0.43094 0.45732 Eigenvalues --- 0.46850 0.49735 0.50671 0.51011 0.55220 Eigenvalues --- 0.55338 0.56064 0.88063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.30660473D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29918 -0.59783 0.28756 0.01108 Iteration 1 RMS(Cart)= 0.05470391 RMS(Int)= 0.00306449 Iteration 2 RMS(Cart)= 0.00465626 RMS(Int)= 0.00010638 Iteration 3 RMS(Cart)= 0.00002917 RMS(Int)= 0.00010573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87120 -0.00052 -0.00026 -0.00116 -0.00147 2.86973 R2 2.93950 0.00053 -0.00021 0.00150 0.00128 2.94078 R3 2.07800 -0.00013 0.00010 0.00007 0.00017 2.07816 R4 2.07146 0.00022 0.00031 0.00043 0.00074 2.07220 R5 2.65591 -0.00002 -0.00087 0.00046 -0.00040 2.65551 R6 2.61423 -0.00061 -0.00121 -0.00173 -0.00294 2.61129 R7 2.63901 -0.00103 -0.00156 -0.00244 -0.00401 2.63500 R8 2.05485 0.00005 0.00017 0.00004 0.00021 2.05506 R9 2.66584 -0.00001 -0.00003 0.00106 0.00102 2.66685 R10 2.05173 0.00015 0.00023 0.00028 0.00051 2.05224 R11 2.64465 -0.00189 -0.00126 -0.00381 -0.00507 2.63958 R12 2.57513 -0.00028 -0.00126 -0.00312 -0.00438 2.57075 R13 2.62687 -0.00068 -0.00042 -0.00108 -0.00156 2.62530 R14 2.62079 0.00035 0.00133 0.00262 0.00384 2.62462 R15 2.85140 0.00003 -0.00010 0.00069 0.00067 2.85208 R16 2.91568 0.00038 -0.00070 -0.00113 -0.00185 2.91383 R17 2.93399 -0.00016 0.00008 -0.00107 -0.00099 2.93300 R18 2.92582 0.00150 0.00018 0.00455 0.00487 2.93069 R19 2.95735 -0.00053 -0.00038 -0.00095 -0.00134 2.95601 R20 2.89404 0.00079 0.00030 0.00269 0.00286 2.89690 R21 2.07733 0.00027 0.00036 0.00037 0.00073 2.07806 R22 2.07274 0.00006 0.00022 0.00040 0.00062 2.07336 R23 2.78853 0.00019 0.00011 -0.00059 -0.00049 2.78805 R24 2.77454 0.00026 -0.00017 0.00110 0.00088 2.77542 R25 2.75209 0.00034 0.00011 0.00081 0.00091 2.75300 R26 2.07135 0.00003 -0.00012 0.00031 0.00019 2.07154 R27 2.07008 0.00003 0.00025 0.00018 0.00043 2.07051 R28 2.91494 -0.00022 0.00015 -0.00063 -0.00047 2.91447 R29 2.07246 0.00007 -0.00006 0.00016 0.00009 2.07255 R30 2.07760 -0.00002 0.00020 0.00014 0.00034 2.07794 R31 2.07037 -0.00001 0.00007 0.00012 0.00019 2.07056 R32 2.09199 -0.00025 -0.00013 -0.00048 -0.00061 2.09138 R33 2.07134 0.00001 0.00017 0.00027 0.00044 2.07178 R34 2.91369 0.00150 0.00257 0.00463 0.00716 2.92085 R35 2.07174 0.00027 0.00075 -0.00021 0.00054 2.07228 R36 2.07563 -0.00053 -0.00055 -0.00021 -0.00076 2.07487 R37 2.86674 0.00182 0.00135 0.00244 0.00390 2.87064 R38 2.06581 0.00044 0.00007 0.00047 0.00054 2.06635 R39 2.08348 -0.00102 -0.00107 -0.00387 -0.00494 2.07854 R40 2.92368 -0.00017 -0.00048 -0.00115 -0.00149 2.92220 R41 2.28511 0.00418 0.00254 0.00054 0.00309 2.28820 R42 2.07346 -0.00045 0.00018 -0.00012 0.00006 2.07352 R43 2.74849 -0.00159 -0.00228 -0.00684 -0.00912 2.73937 R44 2.70002 -0.00047 -0.00041 -0.00181 -0.00222 2.69779 R45 2.07529 -0.00043 0.00002 -0.00153 -0.00151 2.07378 R46 2.06366 0.00000 0.00002 0.00033 0.00035 2.06401 R47 2.06264 0.00091 0.00007 0.00286 0.00293 2.06557 A1 2.00133 0.00003 0.00018 0.00158 0.00179 2.00312 A2 1.89083 0.00006 0.00053 0.00124 0.00178 1.89260 A3 1.94810 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-0.01133 -0.01177 -0.96835 D130 1.13903 -0.00016 0.00034 -0.00854 -0.00825 1.13078 D131 -0.97916 0.00043 -0.01090 -0.00892 -0.01999 -0.99914 D132 2.15859 -0.00015 -0.01938 -0.03222 -0.05165 2.10695 D133 -3.13030 0.00044 -0.00635 0.00078 -0.00567 -3.13596 D134 0.00745 -0.00014 -0.01484 -0.02252 -0.03732 -0.02987 D135 1.10601 0.00025 -0.01065 -0.01067 -0.02133 1.08468 D136 -2.03943 -0.00032 -0.01914 -0.03396 -0.05299 -2.09242 D137 0.67900 -0.00039 0.01196 0.00875 0.02084 0.69984 D138 -1.53600 -0.00027 0.01277 0.01364 0.02643 -1.50958 D139 2.71933 -0.00055 0.00998 0.00689 0.01710 2.73643 D140 -2.45882 0.00017 0.02032 0.03161 0.05196 -2.40686 D141 1.60936 0.00030 0.02113 0.03650 0.05754 1.66691 D142 -0.41849 0.00001 0.01834 0.02975 0.04822 -0.37028 D143 0.55413 -0.00025 0.00462 0.00186 0.00657 0.56070 D144 -1.57485 0.00025 0.00856 0.00865 0.01687 -1.55798 D145 2.66051 0.00002 0.00509 0.00191 0.00697 2.66748 D146 1.00238 -0.00044 -0.00746 -0.01669 -0.02416 0.97823 D147 3.06373 0.00013 -0.00703 -0.01110 -0.01812 3.04561 D148 -1.13207 -0.00013 -0.00672 -0.01268 -0.01940 -1.15147 Item Value Threshold Converged? Maximum Force 0.004178 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.483068 0.001800 NO RMS Displacement 0.056224 0.001200 NO Predicted change in Energy=-2.499136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034262 0.150192 -0.113484 2 6 0 0.100384 -0.021745 1.393898 3 6 0 1.271607 -0.142574 2.160917 4 6 0 1.202969 -0.186459 3.552917 5 6 0 -0.008476 -0.068014 4.267037 6 6 0 -1.165423 0.059434 3.494839 7 6 0 -1.080917 0.038191 2.108323 8 6 0 -2.473709 0.124315 1.533377 9 6 0 -2.434521 0.913456 0.209264 10 6 0 -1.405042 0.170868 -0.704858 11 1 0 -1.349225 0.701991 -1.663285 12 7 0 -1.866007 -1.194158 -1.022562 13 6 0 -2.145779 -1.997530 0.174672 14 1 0 -1.190390 -2.270718 0.637581 15 1 0 -2.615900 -2.934181 -0.144943 16 6 0 -3.023295 -1.295322 1.230830 17 1 0 -3.047459 -1.895335 2.148574 18 1 0 -4.059179 -1.204323 0.873371 19 6 0 -2.924325 -1.236861 -2.022802 20 1 0 -3.118766 -2.280509 -2.293976 21 1 0 -3.889443 -0.788758 -1.718569 22 1 0 -2.589589 -0.715552 -2.927314 23 6 0 -2.184702 2.410871 0.422208 24 6 0 -3.237685 2.979303 1.400540 25 6 0 -3.067595 2.316901 2.756967 26 6 0 -3.170907 0.773996 2.756889 27 1 0 -4.225272 0.486662 2.855522 28 8 0 -2.475276 0.249799 3.915631 29 8 0 -2.829464 2.935710 3.770157 30 1 0 -3.137380 4.059179 1.540092 31 1 0 -4.241769 2.770173 1.003173 32 1 0 -1.182287 2.594156 0.827311 33 1 0 -2.240145 2.943502 -0.536320 34 1 0 -3.417274 0.827761 -0.276647 35 8 0 0.090009 -0.050022 5.623731 36 6 0 -1.105546 -0.142568 6.398428 37 1 0 -1.675443 -1.043595 6.138336 38 1 0 -0.774479 -0.209032 7.437147 39 1 0 -1.740442 0.736501 6.260933 40 1 0 2.109090 -0.278646 4.144389 41 1 0 2.244059 -0.194496 1.676893 42 1 0 0.528132 1.096611 -0.377604 43 1 0 0.592580 -0.637353 -0.633575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518597 0.000000 3 C 2.605693 1.405233 0.000000 4 C 3.862863 2.429853 1.394382 0.000000 5 C 4.386161 2.875573 2.465748 1.411239 0.000000 6 C 3.803614 2.454141 2.785547 2.381830 1.396803 7 C 2.488493 1.381835 2.360045 2.711725 2.412770 8 C 3.000457 2.582004 3.806892 4.206314 3.686090 9 C 2.604156 2.950204 4.319669 5.061735 4.828509 10 C 1.556196 2.590016 3.933874 5.005802 5.169836 11 H 2.149512 3.459990 4.712385 5.874674 6.128559 12 N 2.498944 3.328742 4.591839 5.600810 5.718259 13 C 3.073812 3.230401 4.366298 5.089856 5.003854 14 H 2.815080 2.701110 3.593185 4.309465 4.407015 15 H 4.066658 4.269487 5.312511 5.983971 5.871894 16 C 3.639415 3.377271 4.543135 4.948027 4.451289 17 H 4.335676 3.740159 4.661185 4.791510 4.130666 18 H 4.423217 4.355617 5.585907 5.992179 5.405216 19 C 3.784527 4.722204 6.025514 7.016163 7.030679 20 H 4.539211 5.391230 6.610009 7.566280 7.590516 21 H 4.342049 5.118055 6.488791 7.354182 7.169997 22 H 3.943570 5.137139 6.413052 7.527073 7.670733 23 C 3.212699 3.476122 4.635652 5.293749 5.065920 24 C 4.582769 4.488768 5.536967 5.862950 5.284954 25 C 4.749277 4.166931 5.023243 5.013787 4.162492 26 C 4.347561 3.632120 4.575065 4.548288 3.604234 27 H 5.203061 4.594140 5.576208 5.514096 4.481229 28 O 4.747786 3.614816 4.155972 3.721742 2.511890 29 O 5.571598 4.793449 5.374408 5.104473 4.150568 30 H 5.298472 5.211374 6.122035 6.396525 5.853203 31 H 5.137671 5.177042 6.342064 6.699853 6.052180 32 H 2.887568 2.968031 3.910217 4.566202 4.505186 33 H 3.626886 4.242229 5.397347 6.194639 6.092768 34 H 3.521196 3.985762 5.372976 6.086119 5.750425 35 O 5.740978 4.229940 3.660029 2.354902 1.360382 36 C 6.617391 5.149192 4.858740 3.664437 2.398322 37 H 6.590408 5.167923 5.031581 3.962869 2.689293 38 H 7.602311 6.109118 5.659460 4.358676 3.264391 39 H 6.642780 5.258479 5.162881 4.104738 2.760901 40 H 4.755869 3.415567 2.157325 1.085999 2.131547 41 H 2.864867 2.169164 1.087492 2.145553 3.434932 42 H 1.099717 2.138202 2.921032 4.189352 4.818402 43 H 1.096559 2.175289 2.918060 4.254715 4.970052 6 7 8 9 10 6 C 0.000000 7 C 1.389251 0.000000 8 C 2.358634 1.509254 0.000000 9 C 3.624220 2.490935 1.541932 0.000000 10 C 4.208003 2.834898 2.480708 1.564251 0.000000 11 H 5.201241 3.838964 3.437560 2.174632 1.097174 12 N 4.740171 3.455067 2.939473 2.506520 1.475371 13 C 4.026873 3.002848 2.540835 2.925475 2.454427 14 H 3.687026 2.739732 2.861039 3.445328 2.794559 15 H 4.930885 4.033407 3.491615 3.868161 3.379499 16 C 3.226885 2.514176 1.552079 2.503787 2.918106 17 H 3.029126 2.758156 2.187839 3.467841 3.887004 18 H 4.104022 3.455284 2.171313 2.750552 3.380295 19 C 5.934516 4.700011 3.834353 3.137815 2.454974 20 H 6.542267 5.376749 4.565951 4.115314 3.386945 21 H 5.943008 4.818378 3.662398 2.954804 2.849691 22 H 6.623662 5.310542 4.540548 3.537773 2.669870 23 C 4.001156 3.113027 2.558625 1.532973 2.625978 24 C 4.148011 3.715204 2.958422 2.516334 3.959619 25 C 3.042839 3.091949 2.580175 2.976782 4.399292 26 C 2.253250 2.308702 1.550855 2.655580 3.932650 27 H 3.154985 3.262883 2.224261 3.223604 4.552991 28 O 1.388891 2.292461 2.385557 3.765536 4.743474 29 O 3.334336 3.770242 3.610220 4.114055 5.449687 30 H 4.869046 4.551952 3.990446 3.487217 4.812458 31 H 4.797959 4.321581 3.226099 2.709951 4.209605 32 H 3.679784 2.860809 2.875137 2.185137 2.875671 33 H 5.071797 4.096191 3.505141 2.171351 2.900569 34 H 4.459290 3.430753 2.159014 1.099662 2.159618 35 O 2.473918 3.706338 4.830532 6.051280 6.506535 36 C 2.911223 4.293982 5.060811 6.417718 7.116502 37 H 2.909445 4.214823 4.817353 6.289686 6.955382 38 H 3.970731 5.343350 6.152479 7.500534 8.175218 39 H 2.905227 4.262250 4.823094 6.093911 6.996762 40 H 3.355391 3.797644 5.289783 6.127864 6.005529 41 H 3.872206 3.360914 4.730705 5.026988 4.372890 42 H 4.351974 3.144698 3.688937 3.025768 2.168238 43 H 4.540913 3.282523 3.831181 3.504102 2.156107 11 12 13 14 15 11 H 0.000000 12 N 2.067117 0.000000 13 C 3.361547 1.468689 0.000000 14 H 3.762474 2.090816 1.096214 0.000000 15 H 4.139031 2.088118 1.095666 1.756304 0.000000 16 C 3.894569 2.535217 1.542271 2.159371 2.178206 17 H 4.915320 3.455949 2.172501 2.423369 2.554538 18 H 4.172829 2.899081 2.185968 3.069649 2.472332 19 C 2.523755 1.456826 2.452273 3.339615 2.549976 20 H 3.524820 2.089511 2.668520 3.508953 2.301848 21 H 2.945861 2.177859 2.843564 3.877182 2.949755 22 H 2.268414 2.093016 3.385668 4.133373 3.558735 23 C 2.822689 3.896814 4.415516 4.790858 5.392325 24 C 4.259043 5.017041 5.240599 5.686497 6.143649 25 C 5.009926 5.296810 5.111976 5.390913 6.016558 26 C 4.781385 4.456529 3.924295 4.205259 4.741227 27 H 5.360749 4.840540 4.205051 4.661858 4.826493 28 O 5.709358 5.180924 4.376509 4.330075 5.161954 29 O 6.058292 6.399548 6.142621 6.293369 7.058983 30 H 4.972909 5.981733 6.287397 6.683778 7.212376 31 H 4.444567 5.046164 5.273573 5.903825 6.041628 32 H 3.132287 4.270928 4.736859 4.868580 5.793361 33 H 2.662360 4.182899 4.992816 5.446845 5.902671 34 H 2.493072 2.655367 3.130919 3.923697 3.848604 35 O 7.465756 7.021983 6.203530 5.606479 6.994134 36 C 8.109493 7.533607 6.577090 6.141953 7.272549 37 H 8.001174 7.165016 6.057764 5.656803 6.628602 38 H 9.163960 8.586535 7.604126 7.117418 8.264705 39 H 7.933944 7.536080 6.684444 6.400626 7.434754 40 H 6.830129 6.583080 6.067712 5.210818 6.912001 41 H 4.987201 5.017870 4.977779 4.145638 5.868915 42 H 2.309365 3.375721 4.126562 3.914438 5.117260 43 H 2.573860 2.550684 3.162587 2.731795 3.975994 16 17 18 19 20 16 C 0.000000 17 H 1.096747 0.000000 18 H 1.099596 1.768394 0.000000 19 C 3.255662 4.224823 3.110751 0.000000 20 H 3.661142 4.459786 3.474858 1.095694 0.000000 21 H 3.115409 4.109531 2.630524 1.106710 1.774925 22 H 4.220710 5.231269 4.104120 1.096336 1.769248 23 C 3.884967 4.718908 4.097174 4.453208 5.500834 24 C 4.283361 4.935366 4.295985 5.439991 6.428780 25 C 3.921633 4.255993 4.114631 5.957847 6.830141 26 C 2.575407 2.740550 2.872353 5.191319 5.902877 27 H 2.694409 2.749714 2.610735 5.334888 5.949699 28 O 3.145772 2.837513 3.725395 6.138142 6.736153 29 O 4.938358 5.100592 5.200331 7.139868 8.004146 30 H 5.364637 5.986198 5.385042 6.386520 7.408918 31 H 4.250265 4.950281 3.980804 5.191194 6.135284 32 H 4.322057 5.037870 4.765193 5.082767 6.103666 33 H 4.658730 5.592384 4.743476 4.489227 5.581364 34 H 2.633474 3.665203 2.421559 2.748584 3.717535 35 O 5.526392 5.032454 6.412027 8.304472 8.829574 36 C 5.631223 4.990438 6.354331 8.684615 9.175060 37 H 5.095458 4.304194 5.781685 8.258404 8.643901 38 H 6.689961 5.998255 7.406957 9.755455 10.221617 39 H 5.574580 5.054339 6.178119 8.597441 9.175434 40 H 5.988642 5.760812 7.043009 8.017960 8.531733 41 H 5.399612 5.578126 6.433988 6.440999 6.991362 42 H 4.573952 5.302656 5.282296 4.480092 5.327033 43 H 4.121102 4.751080 4.922520 3.828574 4.385314 21 22 23 24 25 21 H 0.000000 22 H 1.776526 0.000000 23 C 4.210308 4.599756 0.000000 24 C 4.934765 5.727330 1.545646 0.000000 25 C 5.509172 6.460288 2.497885 1.519080 0.000000 26 C 4.794603 5.904816 3.017067 2.589888 1.546360 27 H 4.760439 6.128782 3.713155 3.050501 2.167880 28 O 5.901074 6.911647 4.118090 3.789082 2.442591 29 O 6.717241 7.631866 3.449629 2.404918 1.210861 30 H 5.889563 6.561695 2.207754 1.093466 2.126309 31 H 4.494218 5.507150 2.167520 1.099919 2.158689 32 H 5.025366 5.199219 1.096602 2.168315 2.711979 33 H 4.248254 4.384934 1.097973 2.178943 3.452976 34 H 2.217028 3.176934 2.124587 2.733924 3.397445 35 O 8.383981 8.985741 6.187580 6.171361 4.877614 36 C 8.605422 9.460452 6.587855 6.266656 4.812365 37 H 8.166866 9.117527 6.698269 6.408668 4.966354 38 H 9.688458 10.534384 7.619842 7.257650 5.791615 39 H 8.403396 9.340952 6.090287 5.558356 4.066543 40 H 8.403386 8.501615 6.286874 6.836003 5.954819 41 H 7.035777 6.695848 5.289244 6.340260 5.973889 42 H 4.986759 4.416462 3.118725 4.570306 4.923809 43 H 4.613964 3.923462 4.256718 5.647013 5.798300 26 27 28 29 30 26 C 0.000000 27 H 1.097258 0.000000 28 O 1.449610 2.059715 0.000000 29 O 2.411701 2.963558 2.713066 0.000000 30 H 3.503448 3.959386 4.537945 2.515987 0.000000 31 H 2.864784 2.940389 4.237357 3.110983 1.780308 32 H 3.315247 4.220773 4.087243 3.389719 2.544943 33 H 4.051950 4.634801 5.208761 4.346620 2.522152 34 H 3.043999 3.252644 4.335504 4.600608 3.717653 35 O 4.419430 5.154868 3.096479 4.568769 6.631567 36 C 4.285628 4.762437 2.862585 4.399487 6.736947 37 H 4.119980 4.429468 2.693143 4.772306 7.022778 38 H 5.349208 5.777825 3.937551 5.249683 7.653508 39 H 3.784965 4.222988 2.505454 3.496634 5.939526 40 H 5.559819 6.509303 4.620389 5.904358 7.288658 41 H 5.605910 6.611005 5.242277 6.318273 6.860929 42 H 4.859220 5.781003 5.307487 5.644436 5.088255 43 H 5.258421 6.053835 5.558242 6.623445 6.379251 31 32 33 34 35 31 H 0.000000 32 H 3.069582 0.000000 33 H 2.531122 1.760850 0.000000 34 H 2.467933 3.055166 2.435041 0.000000 35 O 6.933063 5.622816 7.234434 6.919971 0.000000 36 C 6.886852 6.207487 7.674755 7.130375 1.427611 37 H 6.892079 6.456271 7.795311 6.905647 2.090174 38 H 7.892641 7.191253 8.698438 8.219606 2.015218 39 H 6.167374 5.769460 7.164022 6.749818 2.091698 40 H 7.713362 5.485359 7.155915 7.163127 2.513446 41 H 7.163039 4.498691 5.903680 6.075526 4.498703 42 H 5.240162 2.572935 3.331599 3.955843 6.125581 43 H 6.136865 3.965728 4.566872 4.284027 6.304872 36 37 38 39 40 36 C 0.000000 37 H 1.097397 0.000000 38 H 1.092228 1.787496 0.000000 39 H 1.093050 1.785496 1.791814 0.000000 40 H 3.928498 4.345534 4.377451 4.508790 0.000000 41 H 5.789252 5.998995 6.503254 6.144626 2.472616 42 H 7.079483 7.203729 8.029436 7.024691 4.983892 43 H 7.251036 7.153164 8.196882 7.407072 5.025676 41 42 43 41 H 0.000000 42 H 2.971923 0.000000 43 H 2.874330 1.753941 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584237 -1.467273 1.490151 2 6 0 0.141820 -1.487432 1.015638 3 6 0 -0.871986 -2.337104 1.489911 4 6 0 -2.185983 -2.183406 1.049356 5 6 0 -2.584053 -1.163186 0.159253 6 6 0 -1.569666 -0.319696 -0.299663 7 6 0 -0.256749 -0.529164 0.103315 8 6 0 0.632284 0.474179 -0.590063 9 6 0 1.795224 0.862123 0.345151 10 6 0 2.508845 -0.477273 0.724157 11 1 0 3.348769 -0.243808 1.390348 12 7 0 3.099749 -1.118526 -0.465947 13 6 0 2.120488 -1.355898 -1.534473 14 1 0 1.471639 -2.185167 -1.229523 15 1 0 2.661927 -1.695354 -2.424471 16 6 0 1.237592 -0.139666 -1.880700 17 1 0 0.437446 -0.447292 -2.564796 18 1 0 1.828073 0.631936 -2.395555 19 6 0 4.329766 -0.485226 -0.922378 20 1 0 4.769248 -1.091631 -1.722174 21 1 0 4.222540 0.545882 -1.309839 22 1 0 5.049512 -0.453488 -0.095994 23 6 0 1.341067 1.736072 1.519869 24 6 0 0.593443 2.978451 0.984540 25 6 0 -0.668628 2.530838 0.267309 26 6 0 -0.449756 1.540971 -0.900376 27 1 0 -0.245283 2.109069 -1.816580 28 8 0 -1.670505 0.792363 -1.125602 29 8 0 -1.778372 2.884716 0.598101 30 1 0 0.299318 3.664662 1.783460 31 1 0 1.251849 3.516396 0.286731 32 1 0 0.678883 1.182250 2.196131 33 1 0 2.208678 2.050417 2.114835 34 1 0 2.517884 1.461314 -0.227551 35 8 0 -3.913614 -1.090176 -0.119275 36 6 0 -4.347426 -0.220998 -1.165416 37 1 0 -3.842687 -0.458519 -2.110458 38 1 0 -5.419165 -0.403920 -1.269699 39 1 0 -4.166852 0.827568 -0.915094 40 1 0 -2.968621 -2.840055 1.417709 41 1 0 -0.643510 -3.117663 2.211829 42 1 0 1.596159 -1.194613 2.555464 43 1 0 2.042760 -2.461398 1.427585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4713030 0.2696862 0.2217827 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1979.5269198056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.05D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007287 0.001771 -0.004514 Ang= -1.00 deg. 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) = -978.948902401 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000725770 0.000217543 0.000377606 2 6 -0.000099426 0.000163683 -0.000598599 3 6 0.000305541 0.000170515 -0.000012846 4 6 0.000298266 0.000161775 0.000215627 5 6 0.000606632 0.000898183 -0.000526211 6 6 -0.000154147 -0.000861340 0.000010364 7 6 -0.000946637 0.000049146 -0.000375475 8 6 0.000001413 -0.000631698 -0.000506640 9 6 0.000002627 0.000056032 0.000065137 10 6 -0.000405488 0.000794295 0.000222550 11 1 0.000060744 -0.000111072 0.000131514 12 7 0.000414273 -0.000278827 -0.000394414 13 6 -0.000437205 -0.000471736 0.000432264 14 1 -0.000034361 0.000146980 -0.000033332 15 1 0.000136050 0.000053144 -0.000057596 16 6 -0.000149276 0.000110897 -0.000551265 17 1 -0.000004187 -0.000003990 0.000033785 18 1 0.000143755 0.000093866 0.000058038 19 6 -0.000480308 -0.000113996 -0.000215994 20 1 0.000085498 0.000065003 -0.000000550 21 1 0.000107407 -0.000156096 0.000008343 22 1 -0.000023218 -0.000012827 0.000173072 23 6 0.000581091 0.000282662 -0.001248486 24 6 0.001716168 0.000502994 0.000155694 25 6 -0.001654118 -0.002005583 -0.001721594 26 6 -0.000271895 0.000043759 0.001720552 27 1 0.000473019 0.000161186 0.000114507 28 8 -0.000087846 0.000635191 -0.001045632 29 8 0.000273782 0.001070362 0.002133523 30 1 -0.000360155 0.000237179 -0.000566787 31 1 -0.000453666 0.000231010 0.000454653 32 1 0.000144774 -0.000365911 0.000210181 33 1 -0.000334840 -0.000196988 0.000324499 34 1 0.000028599 -0.000193365 -0.000235559 35 8 0.000268481 -0.001183099 0.000935665 36 6 -0.000400425 -0.000411600 0.000326473 37 1 0.000207798 0.000685222 0.000260391 38 1 -0.000015652 0.000255491 -0.000071796 39 1 -0.000141900 0.000191278 -0.000019590 40 1 0.000044136 0.000112688 -0.000015075 41 1 -0.000025210 -0.000079993 -0.000008479 42 1 0.000079891 -0.000231089 0.000047183 43 1 -0.000225757 -0.000080875 -0.000205698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133523 RMS 0.000547610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386621 RMS 0.000273997 Search for a local minimum. Step number 11 out of a maximum of 258 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 10 11 DE= -4.12D-04 DEPred=-2.50D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 3.3857D+00 8.4592D-01 Trust test= 1.65D+00 RLast= 2.82D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00114 0.00519 0.00593 0.00611 0.00801 Eigenvalues --- 0.00922 0.01247 0.01269 0.01520 0.01753 Eigenvalues --- 0.01929 0.02112 0.02382 0.02422 0.02511 Eigenvalues --- 0.02643 0.02744 0.02776 0.02809 0.02833 Eigenvalues --- 0.03273 0.03544 0.03803 0.04007 0.04203 Eigenvalues --- 0.04245 0.04533 0.04634 0.04830 0.04868 Eigenvalues --- 0.05023 0.05420 0.05554 0.05770 0.05844 Eigenvalues --- 0.06095 0.06531 0.06770 0.06851 0.07365 Eigenvalues --- 0.07627 0.07748 0.07903 0.07929 0.08140 Eigenvalues --- 0.08408 0.09004 0.09592 0.09707 0.09840 Eigenvalues --- 0.10127 0.10463 0.10682 0.11081 0.11275 Eigenvalues --- 0.12388 0.14473 0.14560 0.15933 0.15967 Eigenvalues --- 0.15995 0.15996 0.16000 0.16003 0.16008 Eigenvalues --- 0.16043 0.16975 0.17193 0.17874 0.19902 Eigenvalues --- 0.20335 0.22560 0.22923 0.23793 0.24504 Eigenvalues --- 0.24810 0.24898 0.25587 0.26185 0.26608 Eigenvalues --- 0.26838 0.27063 0.27332 0.27902 0.29143 Eigenvalues --- 0.29271 0.29591 0.30377 0.31750 0.31803 Eigenvalues --- 0.31880 0.31902 0.31947 0.31967 0.32031 Eigenvalues --- 0.32049 0.32061 0.32064 0.32093 0.32099 Eigenvalues --- 0.32123 0.32131 0.32188 0.32354 0.32604 Eigenvalues --- 0.33274 0.33329 0.34268 0.34652 0.34928 Eigenvalues --- 0.35478 0.37096 0.37333 0.43284 0.45950 Eigenvalues --- 0.46819 0.49721 0.50564 0.53628 0.55231 Eigenvalues --- 0.56039 0.56947 0.85382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.80923797D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61780 -0.55591 -0.39917 0.47529 -0.13802 Iteration 1 RMS(Cart)= 0.06409937 RMS(Int)= 0.00814782 Iteration 2 RMS(Cart)= 0.02805247 RMS(Int)= 0.00085210 Iteration 3 RMS(Cart)= 0.00126449 RMS(Int)= 0.00020944 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00020944 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86973 -0.00016 -0.00155 -0.00042 -0.00199 2.86774 R2 2.94078 0.00043 0.00082 0.00023 0.00104 2.94182 R3 2.07816 -0.00016 -0.00019 0.00003 -0.00016 2.07800 R4 2.07220 0.00003 0.00063 -0.00004 0.00059 2.07278 R5 2.65551 0.00049 -0.00049 0.00090 0.00042 2.65593 R6 2.61129 0.00039 -0.00159 0.00006 -0.00153 2.60976 R7 2.63500 0.00037 -0.00260 -0.00113 -0.00372 2.63128 R8 2.05506 -0.00001 0.00019 -0.00012 0.00006 2.05512 R9 2.66685 0.00028 0.00021 0.00172 0.00192 2.66878 R10 2.05224 0.00002 0.00043 -0.00006 0.00037 2.05261 R11 2.63958 0.00098 -0.00314 0.00176 -0.00140 2.63818 R12 2.57075 0.00141 -0.00176 0.00009 -0.00167 2.56908 R13 2.62530 0.00046 -0.00098 0.00173 0.00063 2.62594 R14 2.62462 0.00020 0.00149 0.00315 0.00451 2.62914 R15 2.85208 -0.00017 0.00094 0.00106 0.00206 2.85413 R16 2.91383 0.00010 -0.00159 0.00072 -0.00097 2.91286 R17 2.93300 0.00015 -0.00017 -0.00006 -0.00021 2.93279 R18 2.93069 0.00087 0.00366 0.00341 0.00729 2.93798 R19 2.95601 -0.00023 -0.00089 -0.00045 -0.00136 2.95464 R20 2.89690 0.00007 0.00128 0.00065 0.00175 2.89865 R21 2.07806 0.00009 0.00076 -0.00008 0.00068 2.07874 R22 2.07336 -0.00016 0.00025 -0.00033 -0.00008 2.07328 R23 2.78805 0.00051 0.00009 0.00114 0.00122 2.78927 R24 2.77542 0.00024 0.00048 0.00085 0.00124 2.77666 R25 2.75300 0.00025 0.00051 0.00077 0.00127 2.75428 R26 2.07154 -0.00008 -0.00002 -0.00007 -0.00008 2.07146 R27 2.07051 -0.00009 0.00013 -0.00015 -0.00002 2.07048 R28 2.91447 0.00002 -0.00043 -0.00037 -0.00080 2.91367 R29 2.07255 0.00003 0.00007 0.00011 0.00018 2.07273 R30 2.07794 -0.00015 0.00003 -0.00033 -0.00031 2.07763 R31 2.07056 -0.00009 -0.00002 -0.00011 -0.00013 2.07044 R32 2.09138 -0.00016 -0.00047 -0.00017 -0.00063 2.09075 R33 2.07178 -0.00014 0.00011 -0.00020 -0.00009 2.07169 R34 2.92085 0.00057 0.00552 0.00247 0.00786 2.92871 R35 2.07228 0.00015 0.00112 -0.00029 0.00082 2.07310 R36 2.07487 -0.00037 -0.00167 -0.00055 -0.00222 2.07265 R37 2.87064 0.00066 -0.00220 0.00477 0.00281 2.87346 R38 2.06635 0.00013 0.00077 -0.00001 0.00077 2.06712 R39 2.07854 0.00021 -0.00261 0.00038 -0.00223 2.07632 R40 2.92220 -0.00033 -0.00016 -0.00164 -0.00159 2.92061 R41 2.28820 0.00239 0.00390 0.00175 0.00565 2.29385 R42 2.07352 -0.00048 -0.00075 -0.00061 -0.00136 2.07216 R43 2.73937 -0.00069 -0.00489 -0.00632 -0.01118 2.72819 R44 2.69779 0.00052 -0.00102 0.00113 0.00011 2.69791 R45 2.07378 -0.00072 -0.00107 -0.00365 -0.00472 2.06906 R46 2.06401 -0.00009 -0.00003 0.00017 0.00014 2.06415 R47 2.06557 0.00023 0.00183 0.00092 0.00275 2.06832 A1 2.00312 -0.00010 0.00054 -0.00065 -0.00013 2.00299 A2 1.89260 -0.00007 0.00125 0.00069 0.00197 1.89457 A3 1.94691 0.00025 -0.00003 0.00146 0.00141 1.94832 A4 1.88878 0.00009 -0.00010 0.00076 0.00067 1.88945 A5 1.87571 -0.00016 -0.00117 -0.00230 -0.00347 1.87224 A6 1.84992 -0.00001 -0.00059 0.00009 -0.00051 1.84941 A7 2.19916 -0.00007 -0.00025 -0.00071 -0.00096 2.19821 A8 2.06129 0.00003 0.00032 0.00161 0.00194 2.06323 A9 2.01978 0.00004 -0.00011 -0.00105 -0.00117 2.01860 A10 2.10201 0.00020 -0.00011 0.00139 0.00126 2.10327 A11 2.10188 -0.00011 0.00108 -0.00063 0.00043 2.10231 A12 2.07926 -0.00009 -0.00099 -0.00079 -0.00180 2.07746 A13 2.14692 -0.00002 -0.00015 0.00087 0.00070 2.14761 A14 2.10053 -0.00003 0.00054 -0.00014 0.00039 2.10092 A15 2.03507 0.00005 -0.00055 -0.00081 -0.00136 2.03370 A16 2.02520 -0.00020 0.00019 -0.00215 -0.00202 2.02319 A17 2.03043 -0.00006 0.00203 -0.00933 -0.00731 2.02311 A18 2.22697 0.00027 -0.00196 0.01170 0.00972 2.23669 A19 2.09436 0.00024 0.00013 0.00133 0.00147 2.09583 A20 2.24742 0.00009 -0.00016 0.00306 0.00297 2.25038 A21 1.94103 -0.00034 0.00006 -0.00458 -0.00460 1.93643 A22 2.17567 -0.00025 0.00004 0.00011 0.00012 2.17579 A23 2.20736 0.00004 -0.00062 -0.00162 -0.00219 2.20517 A24 1.89989 0.00021 0.00045 0.00150 0.00201 1.90190 A25 1.91016 -0.00010 -0.00045 -0.00011 -0.00063 1.90953 A26 1.92713 0.00018 0.00241 0.00083 0.00326 1.93038 A27 1.70947 -0.00018 -0.00043 -0.00271 -0.00309 1.70639 A28 1.88570 -0.00010 -0.00086 0.00048 -0.00042 1.88528 A29 2.06520 0.00013 0.00062 0.00077 0.00158 2.06679 A30 1.95818 0.00008 -0.00097 0.00052 -0.00057 1.95761 A31 1.85001 0.00012 -0.00016 -0.00035 -0.00045 1.84956 A32 1.96576 0.00000 0.00081 0.00211 0.00332 1.96908 A33 1.89321 -0.00005 0.00191 0.00061 0.00238 1.89559 A34 2.02377 -0.00024 -0.00050 -0.00213 -0.00290 2.02087 A35 1.86810 -0.00003 -0.00068 -0.00141 -0.00205 1.86605 A36 1.85786 0.00021 -0.00127 0.00114 -0.00023 1.85763 A37 1.97461 0.00001 0.00077 -0.00053 0.00024 1.97485 A38 1.86642 -0.00006 -0.00118 -0.00008 -0.00125 1.86516 A39 1.93747 0.00000 -0.00144 -0.00098 -0.00236 1.93511 A40 1.89037 0.00004 0.00178 -0.00005 0.00172 1.89209 A41 1.93846 0.00002 0.00071 0.00112 0.00180 1.94026 A42 1.85008 -0.00001 -0.00072 0.00057 -0.00020 1.84988 A43 1.97150 -0.00006 -0.00156 -0.00013 -0.00166 1.96984 A44 1.98443 0.00026 -0.00052 0.00127 0.00073 1.98517 A45 1.98807 -0.00025 -0.00037 -0.00095 -0.00138 1.98669 A46 1.89076 0.00002 -0.00064 -0.00079 -0.00142 1.88934 A47 1.88763 -0.00010 -0.00039 0.00035 -0.00003 1.88760 A48 2.00156 -0.00006 -0.00065 -0.00089 -0.00157 1.99999 A49 1.85886 0.00001 0.00057 0.00090 0.00147 1.86032 A50 1.89671 -0.00008 -0.00010 -0.00040 -0.00049 1.89622 A51 1.92289 0.00022 0.00127 0.00093 0.00220 1.92509 A52 1.92674 0.00011 0.00060 -0.00109 -0.00047 1.92627 A53 1.92313 -0.00008 -0.00126 0.00069 -0.00057 1.92255 A54 1.89785 -0.00005 0.00035 -0.00077 -0.00042 1.89743 A55 1.91397 -0.00009 -0.00038 -0.00021 -0.00064 1.91334 A56 1.92951 0.00007 0.00051 0.00088 0.00142 1.93093 A57 1.87187 0.00003 0.00016 0.00054 0.00071 1.87258 A58 1.90367 -0.00005 -0.00054 0.00014 -0.00040 1.90327 A59 2.01851 0.00001 -0.00056 -0.00004 -0.00060 2.01791 A60 1.90786 -0.00007 -0.00033 -0.00035 -0.00068 1.90718 A61 1.87438 0.00002 0.00056 0.00000 0.00055 1.87494 A62 1.87854 0.00004 0.00046 0.00004 0.00050 1.87904 A63 1.87605 0.00005 0.00051 0.00022 0.00073 1.87678 A64 1.91361 0.00008 0.00024 -0.00007 0.00053 1.91413 A65 1.94287 -0.00024 -0.00083 -0.00095 -0.00162 1.94125 A66 1.92235 0.00002 0.00015 0.00198 0.00174 1.92408 A67 1.90440 -0.00001 -0.00310 -0.00279 -0.00608 1.89833 A68 1.91747 -0.00006 0.00140 -0.00153 -0.00017 1.91730 A69 1.86249 0.00020 0.00219 0.00335 0.00560 1.86810 A70 1.90556 0.00010 -0.00188 -0.00349 -0.00424 1.90132 A71 1.96219 -0.00005 -0.00357 -0.00106 -0.00450 1.95770 A72 1.90002 0.00028 0.00001 -0.00164 -0.00211 1.89790 A73 1.88221 0.00041 0.00199 0.00625 0.00796 1.89017 A74 1.91973 -0.00050 0.00366 0.00030 0.00398 1.92371 A75 1.89401 -0.00027 -0.00071 -0.00027 -0.00086 1.89315 A76 2.01258 0.00022 0.00522 -0.00012 0.00642 2.01900 A77 2.14878 0.00012 -0.00215 0.00085 -0.00272 2.14605 A78 2.12127 -0.00035 -0.00276 -0.00057 -0.00479 2.11648 A79 1.96924 -0.00008 -0.00377 -0.00581 -0.00863 1.96062 A80 1.97491 0.00002 -0.00021 -0.00016 -0.00057 1.97434 A81 1.83735 0.00001 0.00071 -0.00161 -0.00106 1.83629 A82 1.90231 0.00007 0.00172 0.00475 0.00628 1.90859 A83 1.90573 -0.00016 0.00026 0.00052 0.00024 1.90597 A84 1.86980 0.00014 0.00140 0.00251 0.00405 1.87385 A85 1.83377 0.00035 0.00026 0.00108 0.00152 1.83529 A86 2.07111 0.00092 -0.00271 0.01423 0.01152 2.08263 A87 1.93855 0.00036 0.00339 0.00443 0.00781 1.94636 A88 1.84022 -0.00007 0.00053 -0.00226 -0.00175 1.83847 A89 1.94554 -0.00009 -0.00323 -0.00213 -0.00536 1.94018 A90 1.91011 0.00007 0.00153 0.00205 0.00356 1.91367 A91 1.90590 -0.00013 -0.00218 -0.00217 -0.00434 1.90155 A92 1.92264 -0.00014 0.00017 0.00021 0.00038 1.92302 D1 3.07955 0.00012 0.00423 0.00352 0.00770 3.08725 D2 -0.14843 0.00009 0.00378 0.00119 0.00495 -0.14348 D3 -1.08972 0.00012 0.00537 0.00457 0.00994 -1.07978 D4 1.96548 0.00009 0.00492 0.00224 0.00718 1.97267 D5 0.94104 0.00021 0.00540 0.00593 0.01132 0.95236 D6 -2.28695 0.00018 0.00495 0.00360 0.00857 -2.27838 D7 0.65475 -0.00010 -0.00506 0.00045 -0.00453 0.65022 D8 2.73450 -0.00008 -0.00318 0.00002 -0.00309 2.73141 D9 -1.53822 -0.00013 -0.00545 0.00015 -0.00525 -1.54347 D10 -1.46126 -0.00002 -0.00694 -0.00056 -0.00748 -1.46873 D11 0.61849 0.00000 -0.00506 -0.00099 -0.00603 0.61246 D12 2.62896 -0.00004 -0.00733 -0.00086 -0.00819 2.62077 D13 2.83122 0.00003 -0.00561 0.00012 -0.00548 2.82574 D14 -1.37222 0.00006 -0.00373 -0.00032 -0.00404 -1.37625 D15 0.63825 0.00001 -0.00600 -0.00019 -0.00619 0.63206 D16 3.04968 -0.00014 -0.00468 -0.00686 -0.01145 3.03823 D17 -0.08273 -0.00007 -0.00012 -0.00222 -0.00228 -0.08501 D18 -0.00733 -0.00011 -0.00426 -0.00469 -0.00890 -0.01622 D19 -3.13973 -0.00004 0.00031 -0.00006 0.00027 -3.13946 D20 -3.00075 0.00010 0.00300 -0.00125 0.00169 -2.99907 D21 0.11330 0.00003 0.00063 -0.00190 -0.00131 0.11199 D22 0.06328 0.00007 0.00258 -0.00335 -0.00079 0.06249 D23 -3.10585 -0.00001 0.00021 -0.00400 -0.00379 -3.10964 D24 -0.03952 0.00002 0.00019 0.00513 0.00532 -0.03420 D25 -3.14029 0.00014 0.00564 0.00744 0.01305 -3.12724 D26 3.09301 -0.00005 -0.00432 0.00056 -0.00371 3.08930 D27 -0.00777 0.00007 0.00114 0.00287 0.00403 -0.00374 D28 0.03171 0.00010 0.00561 0.00239 0.00796 0.03967 D29 -3.07597 0.00013 -0.00217 -0.00429 -0.00652 -3.08249 D30 3.13391 -0.00002 0.00036 0.00017 0.00054 3.13445 D31 0.02623 0.00001 -0.00742 -0.00650 -0.01395 0.01229 D32 0.02162 -0.00012 -0.00716 -0.01006 -0.01719 0.00443 D33 -3.08753 0.00012 -0.00866 -0.00227 -0.01099 -3.09852 D34 3.12485 -0.00016 0.00197 -0.00303 -0.00105 3.12380 D35 0.01570 0.00008 0.00047 0.00476 0.00514 0.02085 D36 -2.97316 -0.00093 -0.08446 -0.18546 -0.26991 3.04011 D37 0.20689 -0.00088 -0.09350 -0.19264 -0.28615 -0.07926 D38 -0.07227 0.00005 0.00334 0.01109 0.01442 -0.05784 D39 3.09272 0.00011 0.00531 0.01168 0.01703 3.10975 D40 3.04219 -0.00015 0.00457 0.00469 0.00938 3.05157 D41 -0.07600 -0.00008 0.00655 0.00528 0.01198 -0.06402 D42 2.80084 -0.00023 -0.00353 -0.01802 -0.02173 2.77910 D43 -0.31062 -0.00002 -0.00492 -0.01087 -0.01607 -0.32669 D44 -0.56267 -0.00001 -0.00379 0.00078 -0.00290 -0.56556 D45 1.51091 -0.00009 -0.00369 0.00182 -0.00182 1.50910 D46 -2.72467 -0.00002 -0.00408 0.00136 -0.00284 -2.72751 D47 2.55499 -0.00008 -0.00592 0.00021 -0.00551 2.54947 D48 -1.65462 -0.00016 -0.00581 0.00124 -0.00443 -1.65905 D49 0.39299 -0.00010 -0.00621 0.00079 -0.00546 0.38753 D50 0.98180 0.00007 0.00212 0.00147 0.00354 0.98534 D51 -1.24854 0.00029 0.00228 0.00302 0.00532 -1.24323 D52 2.98283 0.00007 0.00216 -0.00004 0.00207 2.98489 D53 -1.11729 -0.00003 -0.00005 0.00024 0.00021 -1.11708 D54 2.93556 0.00019 0.00011 0.00179 0.00199 2.93754 D55 0.88374 -0.00003 -0.00001 -0.00127 -0.00126 0.88248 D56 2.91747 -0.00016 0.00161 -0.00162 0.00007 2.91755 D57 0.68713 0.00006 0.00177 -0.00008 0.00185 0.68898 D58 -1.36469 -0.00016 0.00165 -0.00313 -0.00140 -1.36608 D59 -1.08296 0.00012 0.00056 0.00233 0.00297 -1.07999 D60 1.03371 0.00003 -0.00035 0.00181 0.00149 1.03520 D61 3.08067 -0.00001 -0.00066 0.00241 0.00177 3.08244 D62 1.00545 0.00004 0.00088 0.00298 0.00386 1.00932 D63 3.12213 -0.00005 -0.00003 0.00246 0.00238 3.12451 D64 -1.11411 -0.00008 -0.00034 0.00306 0.00267 -1.11144 D65 -2.97018 0.00019 0.00022 0.00485 0.00518 -2.96500 D66 -0.85350 0.00010 -0.00070 0.00433 0.00370 -0.84980 D67 1.19345 0.00007 -0.00101 0.00494 0.00399 1.19744 D68 1.50681 -0.00014 0.00161 -0.01066 -0.00930 1.49750 D69 -2.60624 -0.00010 0.00080 -0.00906 -0.00821 -2.61445 D70 -0.56994 0.00009 0.00282 -0.00711 -0.00428 -0.57422 D71 -0.53869 0.00004 0.00218 -0.00902 -0.00714 -0.54583 D72 1.63144 0.00008 0.00137 -0.00742 -0.00604 1.62540 D73 -2.61544 0.00027 0.00339 -0.00547 -0.00211 -2.61755 D74 -2.75293 -0.00001 0.00381 -0.01095 -0.00741 -2.76034 D75 -0.58279 0.00003 0.00300 -0.00935 -0.00632 -0.58911 D76 1.45351 0.00022 0.00502 -0.00740 -0.00238 1.45112 D77 -1.07835 -0.00002 0.00215 -0.00179 0.00027 -1.07808 D78 3.13894 0.00002 0.00196 -0.00133 0.00055 3.13949 D79 1.11408 0.00000 0.00140 -0.00261 -0.00124 1.11284 D80 1.11697 -0.00009 0.00279 -0.00079 0.00224 1.11921 D81 -0.94892 -0.00006 0.00261 -0.00033 0.00251 -0.94641 D82 -2.97378 -0.00008 0.00204 -0.00161 0.00072 -2.97306 D83 -3.09651 0.00000 0.00036 -0.00167 -0.00129 -3.09780 D84 1.12079 0.00004 0.00018 -0.00121 -0.00102 1.11977 D85 -0.90407 0.00002 -0.00039 -0.00249 -0.00281 -0.90688 D86 -0.95520 0.00010 0.00011 0.00529 0.00538 -0.94981 D87 1.15369 -0.00001 -0.00418 0.00114 -0.00292 1.15078 D88 -3.06720 0.00011 -0.00190 0.00598 0.00415 -3.06305 D89 -3.09047 0.00013 -0.00006 0.00570 0.00554 -3.08493 D90 -0.98158 0.00002 -0.00436 0.00155 -0.00276 -0.98434 D91 1.08071 0.00014 -0.00207 0.00638 0.00431 1.08502 D92 1.11740 0.00017 0.00207 0.00796 0.01004 1.12744 D93 -3.05690 0.00006 -0.00222 0.00381 0.00174 -3.05516 D94 -0.99461 0.00018 0.00007 0.00864 0.00880 -0.98580 D95 1.23814 0.00013 -0.00060 0.00049 -0.00005 1.23809 D96 -2.74458 -0.00005 -0.00319 0.00021 -0.00295 -2.74753 D97 -0.97488 0.00010 -0.00106 0.00108 0.00006 -0.97482 D98 1.32559 -0.00007 -0.00364 0.00080 -0.00284 1.32275 D99 -3.02444 0.00005 -0.00313 0.00022 -0.00282 -3.02727 D100 -0.72397 -0.00012 -0.00571 -0.00005 -0.00573 -0.72970 D101 -1.27433 0.00002 0.00177 0.00324 0.00500 -1.26933 D102 3.00065 0.00005 0.00163 0.00240 0.00403 3.00468 D103 0.84739 -0.00011 0.00073 0.00154 0.00227 0.84966 D104 2.71018 -0.00006 0.00444 0.00242 0.00686 2.71705 D105 0.70198 -0.00002 0.00430 0.00158 0.00589 0.70786 D106 -1.45129 -0.00018 0.00340 0.00072 0.00413 -1.44715 D107 3.01671 -0.00005 -0.00036 -0.00431 -0.00467 3.01204 D108 -1.15242 -0.00004 -0.00043 -0.00424 -0.00467 -1.15709 D109 0.96705 -0.00003 -0.00041 -0.00425 -0.00466 0.96239 D110 -0.97410 -0.00012 -0.00354 -0.00418 -0.00773 -0.98183 D111 1.13995 -0.00012 -0.00362 -0.00410 -0.00772 1.13223 D112 -3.02376 -0.00011 -0.00359 -0.00412 -0.00771 -3.03147 D113 -0.86200 -0.00007 -0.00148 -0.00358 -0.00508 -0.86708 D114 -2.98410 0.00001 -0.00004 -0.00360 -0.00364 -2.98775 D115 1.23867 -0.00002 -0.00032 -0.00467 -0.00499 1.23369 D116 1.25646 -0.00014 -0.00282 -0.00549 -0.00833 1.24813 D117 -0.86564 -0.00006 -0.00138 -0.00551 -0.00689 -0.87253 D118 -2.92605 -0.00009 -0.00166 -0.00659 -0.00824 -2.93429 D119 -2.99627 -0.00006 -0.00148 -0.00412 -0.00561 -3.00188 D120 1.16481 0.00002 -0.00004 -0.00414 -0.00417 1.16064 D121 -0.89560 -0.00001 -0.00032 -0.00521 -0.00552 -0.90112 D122 1.11182 -0.00039 -0.00670 -0.00149 -0.00756 1.10426 D123 -3.08330 0.00017 -0.00695 0.00333 -0.00327 -3.08658 D124 -0.98417 -0.00001 -0.01010 0.00121 -0.00861 -0.99278 D125 -1.02019 -0.00014 -0.00383 0.00150 -0.00203 -1.02223 D126 1.06787 0.00041 -0.00408 0.00632 0.00225 1.07012 D127 -3.11618 0.00023 -0.00723 0.00420 -0.00308 -3.11926 D128 -3.05642 -0.00035 -0.00548 -0.00006 -0.00518 -3.06160 D129 -0.96835 0.00021 -0.00573 0.00476 -0.00090 -0.96925 D130 1.13078 0.00003 -0.00888 0.00264 -0.00623 1.12455 D131 -0.99914 0.00042 0.00576 -0.01218 -0.00676 -1.00590 D132 2.10695 0.00011 -0.02479 -0.00728 -0.03229 2.07465 D133 -3.13596 0.00016 0.00898 -0.01265 -0.00361 -3.13957 D134 -0.02987 -0.00015 -0.02157 -0.00775 -0.02915 -0.05902 D135 1.08468 0.00052 0.00635 -0.01615 -0.00955 1.07513 D136 -2.09242 0.00022 -0.02420 -0.01125 -0.03509 -2.12751 D137 0.69984 -0.00032 -0.00376 0.01587 0.01234 0.71218 D138 -1.50958 -0.00033 -0.00201 0.01669 0.01461 -1.49497 D139 2.73643 -0.00045 -0.00500 0.01072 0.00604 2.74247 D140 -2.40686 -0.00003 0.02619 0.01102 0.03737 -2.36949 D141 1.66691 -0.00004 0.02794 0.01185 0.03963 1.70654 D142 -0.37028 -0.00016 0.02495 0.00588 0.03107 -0.33921 D143 0.56070 -0.00003 0.00079 0.01159 0.01256 0.57326 D144 -1.55798 0.00014 0.00473 0.01912 0.02325 -1.53474 D145 2.66748 0.00006 0.00161 0.01182 0.01338 2.68086 D146 0.97823 0.00004 -0.01441 0.00635 -0.00807 0.97015 D147 3.04561 0.00028 -0.01053 0.00978 -0.00075 3.04487 D148 -1.15147 0.00002 -0.01175 0.00751 -0.00422 -1.15569 Item Value Threshold Converged? Maximum Force 0.002387 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.767821 0.001800 NO RMS Displacement 0.090314 0.001200 NO Predicted change in Energy=-2.890292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032985 0.152337 -0.109499 2 6 0 0.092757 -0.052721 1.392939 3 6 0 1.261931 -0.180804 2.162314 4 6 0 1.190696 -0.242908 3.551518 5 6 0 -0.023564 -0.142900 4.265688 6 6 0 -1.179067 -0.024549 3.491221 7 6 0 -1.090272 -0.015936 2.104503 8 6 0 -2.481519 0.076575 1.523979 9 6 0 -2.439429 0.900259 0.221769 10 6 0 -1.404375 0.184968 -0.706481 11 1 0 -1.344291 0.740138 -1.650873 12 7 0 -1.857213 -1.174166 -1.061900 13 6 0 -2.137658 -2.008407 0.114689 14 1 0 -1.182168 -2.283049 0.576423 15 1 0 -2.598003 -2.940993 -0.230014 16 6 0 -3.025265 -1.336013 1.181146 17 1 0 -3.053499 -1.959288 2.083250 18 1 0 -4.058787 -1.237914 0.819254 19 6 0 -2.914089 -1.196918 -2.065295 20 1 0 -3.097943 -2.233853 -2.367558 21 1 0 -3.883297 -0.767185 -1.749015 22 1 0 -2.582312 -0.645590 -2.952883 23 6 0 -2.192612 2.393649 0.470182 24 6 0 -3.246893 2.937900 1.467266 25 6 0 -3.073566 2.232023 2.802864 26 6 0 -3.186933 0.691114 2.765695 27 1 0 -4.241463 0.402204 2.848729 28 8 0 -2.497178 0.136555 3.906291 29 8 0 -2.798686 2.818920 3.829230 30 1 0 -3.142526 4.014310 1.631605 31 1 0 -4.249492 2.743233 1.062140 32 1 0 -1.191946 2.567217 0.884950 33 1 0 -2.250248 2.949891 -0.473346 34 1 0 -3.418930 0.824807 -0.273136 35 8 0 0.081941 -0.150328 5.621066 36 6 0 -1.083945 0.072316 6.414402 37 1 0 -1.880026 -0.637282 6.166341 38 1 0 -0.764041 -0.081088 7.447480 39 1 0 -1.462310 1.090979 6.283599 40 1 0 2.096621 -0.328498 4.144635 41 1 0 2.236911 -0.215713 1.681789 42 1 0 0.528741 1.103242 -0.352805 43 1 0 0.590943 -0.624718 -0.646148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517545 0.000000 3 C 2.604309 1.405458 0.000000 4 C 3.859994 2.429218 1.392415 0.000000 5 C 4.385501 2.876516 2.465384 1.412256 0.000000 6 C 3.803359 2.453796 2.783681 2.380565 1.396063 7 C 2.488338 1.381026 2.358683 2.710753 2.413443 8 C 2.999454 2.580850 3.806197 4.206917 3.688723 9 C 2.604219 2.948182 4.316767 5.056863 4.824714 10 C 1.556745 2.589491 3.933568 5.004800 5.170744 11 H 2.149008 3.458110 4.709663 5.870043 6.126154 12 N 2.497905 3.329603 4.594713 5.607193 5.727911 13 C 3.070956 3.230075 4.369224 5.099679 5.017998 14 H 2.806812 2.695644 3.592786 4.317853 4.419647 15 H 4.062674 4.268054 5.314224 5.994488 5.887987 16 C 3.637835 3.378425 4.547225 4.958616 4.466332 17 H 4.335147 3.743054 4.668212 4.807803 4.152446 18 H 4.420179 4.355355 5.588500 6.001031 5.418486 19 C 3.785614 4.723314 6.028624 7.021964 7.038993 20 H 4.538220 5.392517 6.613868 7.575734 7.604198 21 H 4.344053 5.117748 6.489662 7.356352 7.173836 22 H 3.944781 5.137476 6.415565 7.530271 7.675132 23 C 3.211354 3.472625 4.628714 5.281367 5.054179 24 C 4.582919 4.483592 5.526201 5.844129 5.264252 25 C 4.738946 4.151330 5.002857 4.986953 4.133113 26 C 4.350275 3.632370 4.573478 4.544617 3.598953 27 H 5.204273 4.594752 5.576595 5.515291 4.482810 28 O 4.746425 3.613935 4.156089 3.724281 2.515159 29 O 5.535577 4.747871 5.316537 5.036575 4.082178 30 H 5.294351 5.202380 6.105725 6.370776 5.826553 31 H 5.140534 5.175124 6.335310 6.686530 6.037462 32 H 2.884619 2.961855 3.899332 4.548007 4.487676 33 H 3.629303 4.241270 5.392898 6.183331 6.081276 34 H 3.520612 3.984697 5.371511 6.084130 5.750295 35 O 5.738761 4.229267 3.654623 2.349668 1.359499 36 C 6.619307 5.159007 4.862865 3.670077 2.405764 37 H 6.608274 5.197975 5.110039 4.052427 2.702470 38 H 7.602478 6.114930 5.661050 4.361847 3.267404 39 H 6.632394 5.257835 5.101363 4.035091 2.768468 40 H 4.752625 3.415165 2.155949 1.086192 2.131733 41 H 2.863820 2.169654 1.087524 2.142707 3.433887 42 H 1.099633 2.138681 2.917562 4.182588 4.815432 43 H 1.096870 2.175603 2.921429 4.257450 4.973520 6 7 8 9 10 6 C 0.000000 7 C 1.389585 0.000000 8 C 2.361493 1.510343 0.000000 9 C 3.623962 2.490848 1.541420 0.000000 10 C 4.208962 2.835604 2.479302 1.563530 0.000000 11 H 5.201267 3.839143 3.437046 2.175259 1.097133 12 N 4.744725 3.457716 2.939538 2.507991 1.476018 13 C 4.031819 3.004383 2.539979 2.926238 2.454163 14 H 3.687395 2.735557 2.855522 3.440920 2.790398 15 H 4.936255 4.034747 3.492246 3.870978 3.379852 16 C 3.234939 2.517814 1.551966 2.502902 2.916128 17 H 3.039588 2.762486 2.187393 3.466872 3.885877 18 H 4.111503 3.457915 2.170782 2.747925 3.376146 19 C 5.937981 4.701940 3.832987 3.139126 2.456669 20 H 6.548923 5.380448 4.567507 4.118362 3.387926 21 H 5.943437 4.818191 3.659153 2.957890 2.852811 22 H 6.624294 5.310348 4.535855 3.533904 2.669023 23 C 4.000205 3.113240 2.561794 1.533898 2.623762 24 C 4.141064 3.712443 2.962464 2.520961 3.962156 25 C 3.025737 3.078065 2.575271 2.972840 4.392281 26 C 2.251686 2.309347 1.554711 2.659711 3.935696 27 H 3.158035 3.264769 2.226746 3.224330 4.553655 28 O 1.391278 2.291087 2.383119 3.763281 4.740699 29 O 3.289793 3.732261 3.596558 4.101719 5.427198 30 H 4.860631 4.547336 3.994280 3.489885 4.811619 31 H 4.794639 4.322060 3.232659 2.716450 4.215143 32 H 3.675604 2.858378 2.876569 2.185125 2.872784 33 H 5.070751 4.097191 3.506955 2.172548 2.900802 34 H 4.461925 3.432588 2.160605 1.100021 2.157687 35 O 2.478346 3.709226 4.838278 6.050904 6.508410 36 C 2.926332 4.310808 5.086204 6.393085 7.128979 37 H 2.832499 4.184294 4.735284 6.165622 6.938157 38 H 3.978370 5.353324 6.169478 7.482036 8.183391 39 H 3.020266 4.339184 4.972101 6.143038 7.048789 40 H 3.354022 3.796856 5.290679 6.121639 6.004493 41 H 3.870335 3.359873 4.730108 5.024461 4.373024 42 H 4.354889 3.148352 3.692970 3.030077 2.169159 43 H 4.539930 3.280729 3.826394 3.501712 2.154187 11 12 13 14 15 11 H 0.000000 12 N 2.067496 0.000000 13 C 3.361717 1.469343 0.000000 14 H 3.758562 2.090313 1.096170 0.000000 15 H 4.140213 2.088656 1.095652 1.757219 0.000000 16 C 3.893123 2.534126 1.541846 2.158605 2.179423 17 H 4.914465 3.455356 2.171730 2.424300 2.553901 18 H 4.169257 2.896503 2.186505 3.070213 2.476959 19 C 2.527489 1.457500 2.452282 3.340345 2.551463 20 H 3.526125 2.089758 2.671052 3.512782 2.306313 21 H 2.954354 2.177792 2.839239 3.873190 2.946996 22 H 2.268958 2.093079 3.385998 4.134933 3.561340 23 C 2.820039 3.897316 4.416729 4.785790 5.395649 24 C 4.262961 5.023642 5.246506 5.684628 6.153308 25 C 5.005186 5.293207 5.107197 5.377760 6.015364 26 C 4.785792 4.460707 3.926350 4.202100 4.744820 27 H 5.362296 4.843821 4.208565 4.661893 4.832865 28 O 5.707498 5.177883 4.371083 4.321083 5.156596 29 O 6.038884 6.383906 6.126815 6.262905 7.049421 30 H 4.972777 5.985590 6.291575 6.679307 7.220691 31 H 4.451181 5.057722 5.285412 5.908291 6.058671 32 H 3.129188 4.269748 4.735399 4.860078 5.793144 33 H 2.662768 4.184342 4.994315 5.443020 5.906154 34 H 2.491878 2.656502 3.133555 3.922196 3.854482 35 O 7.463790 7.033534 6.220874 5.620934 7.014631 36 C 8.097063 7.618842 6.717597 6.295983 7.451220 37 H 7.955698 7.248188 6.210383 5.868794 6.836369 38 H 9.153750 8.648664 7.705272 7.227371 8.395617 39 H 7.943101 7.696959 6.936696 6.635843 7.744272 40 H 6.824205 6.592114 6.082079 5.225214 6.928360 41 H 4.984506 5.020789 4.980604 4.145578 5.870140 42 H 2.307612 3.373749 4.124390 3.906103 5.113458 43 H 2.572438 2.543268 3.152576 2.718210 3.963292 16 17 18 19 20 16 C 0.000000 17 H 1.096842 0.000000 18 H 1.099435 1.768805 0.000000 19 C 3.251320 4.220316 3.103648 0.000000 20 H 3.661242 4.459490 3.474317 1.095627 0.000000 21 H 3.105741 4.098283 2.616942 1.106376 1.774962 22 H 4.214627 5.225941 4.093879 1.096290 1.769480 23 C 3.887050 4.721354 4.097891 4.454362 5.503286 24 C 4.289209 4.939564 4.303083 5.448529 6.440115 25 C 3.919590 4.252686 4.116532 5.956680 6.832123 26 C 2.578018 2.740104 2.875746 5.193994 5.908776 27 H 2.698401 2.752065 2.615746 5.335423 5.955340 28 O 3.142252 2.832937 3.722578 6.132846 6.733568 29 O 4.932257 5.093590 5.206315 7.133421 8.001265 30 H 5.370533 5.991310 5.393080 6.393446 7.418546 31 H 4.260650 4.958505 3.993106 5.204703 6.153070 32 H 4.322498 5.038904 4.764673 5.083151 6.104252 33 H 4.659073 5.592981 4.741238 4.491215 5.583710 34 H 2.634208 3.665690 2.420238 2.748467 3.720892 35 O 5.547384 5.061568 6.433185 8.315749 8.847081 36 C 5.756656 5.173533 6.470864 8.767306 9.300399 37 H 5.162555 4.449312 5.805093 8.315186 8.766972 38 H 6.779006 6.127334 7.491795 9.816347 10.315836 39 H 5.862435 5.429452 6.482631 8.777594 9.411287 40 H 6.002588 5.782086 7.055086 8.026493 8.545322 41 H 5.403352 5.584771 6.436201 6.444859 6.995053 42 H 4.575361 5.305271 5.282059 4.480674 5.324309 43 H 4.113624 4.744750 4.913594 3.824479 4.377265 21 22 23 24 25 21 H 0.000000 22 H 1.776695 0.000000 23 C 4.215936 4.594149 0.000000 24 C 4.947436 5.728942 1.549804 0.000000 25 C 5.510945 6.453728 2.498722 1.520568 0.000000 26 C 4.795223 5.903768 3.026001 2.595682 1.545521 27 H 4.757625 6.124488 3.717678 3.054074 2.171250 28 O 5.892415 6.904149 4.122389 3.789255 2.437368 29 O 6.719624 7.618838 3.439678 2.407056 1.213851 30 H 5.902544 6.560948 2.208570 1.093873 2.133812 31 H 4.512175 5.512170 2.168727 1.098739 2.162003 32 H 5.029848 5.194632 1.097037 2.167788 2.707627 33 H 4.255682 4.380166 1.096800 2.181609 3.453511 34 H 2.219976 3.169076 2.125474 2.742947 3.400192 35 O 8.391765 8.992004 6.178756 6.154051 4.855418 36 C 8.670785 9.513492 6.476997 6.112616 4.654690 37 H 8.165956 9.146230 6.459914 6.060657 4.579348 38 H 9.735297 10.573189 7.539751 7.144355 5.679512 39 H 8.592836 9.464813 6.002176 5.458289 4.001705 40 H 8.407554 8.506922 6.269706 6.811079 5.923466 41 H 7.037861 6.699992 5.281803 6.329566 5.953939 42 H 4.991390 4.415594 3.122213 4.575372 4.920265 43 H 4.610362 3.923138 4.254987 5.646924 5.786647 26 27 28 29 30 26 C 0.000000 27 H 1.096539 0.000000 28 O 1.443696 2.057070 0.000000 29 O 2.410270 2.980521 2.700358 0.000000 30 H 3.511662 3.966909 4.541769 2.525220 0.000000 31 H 2.870945 2.944891 4.237284 3.125276 1.779130 32 H 3.322188 4.224128 4.091485 3.363592 2.540932 33 H 4.058428 4.635928 5.211243 4.339366 2.521898 34 H 3.050605 3.255947 4.334851 4.603324 3.725234 35 O 4.421165 5.165556 3.110403 4.508339 6.607359 36 C 4.256587 4.774178 2.879579 4.143343 6.530867 37 H 3.877762 4.202793 2.467291 4.272161 6.617783 38 H 5.327834 5.785720 3.948563 5.063750 7.500259 39 H 3.938257 4.471738 2.762874 3.285668 5.745437 40 H 5.554910 6.510346 4.623426 5.828357 7.254238 41 H 5.604933 6.611574 5.242528 6.259212 6.843534 42 H 4.868380 5.787583 5.313245 5.612908 5.088261 43 H 5.257798 6.051519 5.553443 6.586140 6.375542 31 32 33 34 35 31 H 0.000000 32 H 3.067729 0.000000 33 H 2.529308 1.763919 0.000000 34 H 2.480555 3.055587 2.433492 0.000000 35 O 6.922269 5.607016 7.224425 6.924493 0.000000 36 C 6.767658 6.067210 7.555248 7.123311 1.427670 37 H 6.564687 6.215735 7.555813 6.780324 2.093744 38 H 7.803700 7.089670 8.610176 8.214438 2.014018 39 H 6.145076 5.603373 7.052142 6.847626 2.089139 40 H 7.694832 5.461262 7.139247 7.160175 2.504102 41 H 7.156308 4.487395 5.899174 6.073957 4.490665 42 H 5.246250 2.576047 3.338775 3.958279 6.120311 43 H 6.139312 3.963761 4.569470 4.280110 6.305720 36 37 38 39 40 36 C 0.000000 37 H 1.094901 0.000000 38 H 1.092301 1.787761 0.000000 39 H 1.094506 1.781887 1.793304 0.000000 40 H 3.927912 4.471729 4.376458 4.388173 0.000000 41 H 5.788667 6.102303 6.501310 6.047175 2.469415 42 H 7.032685 7.164555 7.994897 6.928657 4.973439 43 H 7.289889 7.246783 8.224253 7.428382 5.030548 41 42 43 41 H 0.000000 42 H 2.965985 0.000000 43 H 2.880241 1.753786 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591189 -1.467247 1.477744 2 6 0 0.160104 -1.508648 0.974532 3 6 0 -0.846367 -2.382380 1.420537 4 6 0 -2.155750 -2.242055 0.968160 5 6 0 -2.560180 -1.215568 0.086553 6 6 0 -1.550849 -0.358897 -0.356567 7 6 0 -0.241034 -0.547815 0.067272 8 6 0 0.642647 0.482920 -0.594415 9 6 0 1.774595 0.883486 0.372134 10 6 0 2.509826 -0.444353 0.747504 11 1 0 3.329147 -0.203907 1.436415 12 7 0 3.141515 -1.057175 -0.437422 13 6 0 2.189604 -1.301324 -1.529770 14 1 0 1.550104 -2.145079 -1.245682 15 1 0 2.756294 -1.621230 -2.411233 16 6 0 1.291417 -0.097786 -1.879124 17 1 0 0.514017 -0.411322 -2.586517 18 1 0 1.877334 0.694116 -2.367332 19 6 0 4.365560 -0.389117 -0.861354 20 1 0 4.838104 -0.978393 -1.654988 21 1 0 4.240226 0.641467 -1.243787 22 1 0 5.064779 -0.345689 -0.018111 23 6 0 1.278008 1.727926 1.552458 24 6 0 0.503969 2.961483 1.022275 25 6 0 -0.728024 2.484764 0.269242 26 6 0 -0.460561 1.530026 -0.916327 27 1 0 -0.245794 2.119049 -1.815951 28 8 0 -1.650725 0.757045 -1.181404 29 8 0 -1.858862 2.772532 0.603652 30 1 0 0.178046 3.622828 1.830331 31 1 0 1.162713 3.530046 0.351438 32 1 0 0.613264 1.147517 2.204174 33 1 0 2.124964 2.055715 2.167430 34 1 0 2.498198 1.506734 -0.173766 35 8 0 -3.887255 -1.171622 -0.205297 36 6 0 -4.395766 -0.090968 -0.987503 37 1 0 -3.869901 -0.005312 -1.944027 38 1 0 -5.445893 -0.332734 -1.166122 39 1 0 -4.313115 0.858946 -0.450125 40 1 0 -2.934506 -2.910173 1.324486 41 1 0 -0.616930 -3.167441 2.137299 42 1 0 1.578500 -1.215952 2.548202 43 1 0 2.074250 -2.449263 1.404112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4793488 0.2689146 0.2213613 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1980.7964849711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.04D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.009466 0.003403 -0.007285 Ang= -1.42 deg. 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) = -978.949119827 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000462717 -0.000111523 -0.000381883 2 6 0.000340001 0.000203712 -0.000434003 3 6 0.000829382 0.000054810 -0.000862615 4 6 0.000150538 0.000250919 0.001116376 5 6 0.001397213 0.001402909 -0.000272561 6 6 -0.001838899 -0.000637702 0.000144598 7 6 -0.001358322 0.000117212 -0.000860120 8 6 -0.000242162 -0.000536703 0.000720494 9 6 -0.000264879 0.000733465 -0.000720306 10 6 0.000173059 0.000235241 -0.000105165 11 1 -0.000155645 -0.000077338 0.000138070 12 7 0.000123175 -0.000091955 -0.000318933 13 6 -0.000222028 -0.000149290 0.000009669 14 1 -0.000118415 0.000014444 -0.000014957 15 1 0.000106256 0.000045720 0.000049681 16 6 0.000113568 0.000056959 -0.000044501 17 1 -0.000089361 0.000071939 -0.000009155 18 1 0.000071934 -0.000008410 0.000028550 19 6 -0.000007437 -0.000031862 0.000064203 20 1 0.000041955 0.000040108 -0.000035128 21 1 -0.000028601 -0.000103168 0.000001435 22 1 -0.000076825 -0.000044660 0.000120975 23 6 -0.000120817 -0.000269836 0.001707160 24 6 0.002365225 -0.000662185 -0.000754358 25 6 0.000735765 0.001090441 0.001247926 26 6 -0.000320129 0.000829302 -0.001425554 27 1 0.000090799 0.000070611 0.000205403 28 8 0.001481350 -0.000170056 0.001180198 29 8 -0.001186145 -0.000232936 -0.001199890 30 1 -0.000267739 -0.000258384 0.000127334 31 1 -0.001111907 -0.000096284 0.000352932 32 1 0.000052611 -0.000212395 -0.000472462 33 1 -0.000184013 0.000104844 -0.000123957 34 1 0.000018215 -0.000185596 0.000106853 35 8 0.000164625 -0.002054385 0.001180349 36 6 -0.000976558 -0.000455320 -0.000247843 37 1 0.000485756 0.000181635 0.000427136 38 1 0.000061214 0.000688027 -0.000121406 39 1 -0.000471565 0.000311859 -0.000453368 40 1 -0.000071882 0.000079695 -0.000118620 41 1 -0.000076019 -0.000086527 -0.000164570 42 1 0.000077620 -0.000152574 0.000198952 43 1 -0.000153630 0.000045238 0.000013061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365225 RMS 0.000616410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002477646 RMS 0.000354698 Search for a local minimum. Step number 12 out of a maximum of 258 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 11 12 DE= -2.17D-04 DEPred=-2.89D-04 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 3.3857D+00 1.2370D+00 Trust test= 7.52D-01 RLast= 4.12D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00215 0.00383 0.00548 0.00599 0.00789 Eigenvalues --- 0.00922 0.01233 0.01273 0.01720 0.01764 Eigenvalues --- 0.01911 0.02091 0.02375 0.02431 0.02520 Eigenvalues --- 0.02647 0.02732 0.02778 0.02820 0.02831 Eigenvalues --- 0.03277 0.03546 0.03783 0.04016 0.04205 Eigenvalues --- 0.04244 0.04543 0.04654 0.04808 0.04890 Eigenvalues --- 0.05023 0.05421 0.05562 0.05774 0.05851 Eigenvalues --- 0.06119 0.06536 0.06767 0.06858 0.07346 Eigenvalues --- 0.07632 0.07713 0.07896 0.07915 0.08071 Eigenvalues --- 0.08400 0.08943 0.09581 0.09701 0.09825 Eigenvalues --- 0.10126 0.10434 0.10662 0.11061 0.11280 Eigenvalues --- 0.12363 0.14469 0.14513 0.15921 0.15968 Eigenvalues --- 0.15994 0.15996 0.16000 0.16003 0.16010 Eigenvalues --- 0.16041 0.17114 0.17191 0.17817 0.19899 Eigenvalues --- 0.20284 0.22548 0.22912 0.23798 0.24490 Eigenvalues --- 0.24787 0.24903 0.25599 0.26122 0.26614 Eigenvalues --- 0.26889 0.27314 0.27886 0.28927 0.29185 Eigenvalues --- 0.29340 0.30004 0.30373 0.31745 0.31802 Eigenvalues --- 0.31812 0.31903 0.31945 0.31966 0.32031 Eigenvalues --- 0.32050 0.32060 0.32064 0.32094 0.32101 Eigenvalues --- 0.32128 0.32136 0.32206 0.32348 0.32611 Eigenvalues --- 0.33275 0.33330 0.34352 0.34637 0.34967 Eigenvalues --- 0.35473 0.37241 0.37544 0.43260 0.45952 Eigenvalues --- 0.46834 0.49870 0.50662 0.53076 0.55248 Eigenvalues --- 0.56087 0.56511 0.86529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.22556204D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65424 0.25785 -0.51824 0.65683 -0.05068 Iteration 1 RMS(Cart)= 0.06776330 RMS(Int)= 0.00585872 Iteration 2 RMS(Cart)= 0.00935741 RMS(Int)= 0.00019015 Iteration 3 RMS(Cart)= 0.00015167 RMS(Int)= 0.00017885 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86774 0.00023 0.00013 0.00021 0.00033 2.86808 R2 2.94182 0.00047 0.00117 0.00073 0.00186 2.94368 R3 2.07800 -0.00013 -0.00079 0.00011 -0.00068 2.07733 R4 2.07278 -0.00013 -0.00049 0.00022 -0.00027 2.07251 R5 2.65593 0.00087 0.00110 -0.00055 0.00055 2.65648 R6 2.60976 0.00090 0.00371 -0.00065 0.00315 2.61291 R7 2.63128 0.00155 0.00493 -0.00064 0.00425 2.63553 R8 2.05512 0.00001 -0.00028 0.00024 -0.00004 2.05508 R9 2.66878 0.00038 -0.00233 -0.00020 -0.00257 2.66621 R10 2.05261 -0.00013 -0.00037 0.00006 -0.00031 2.05229 R11 2.63818 0.00060 0.00280 -0.00094 0.00186 2.64003 R12 2.56908 0.00073 0.00636 -0.00042 0.00593 2.57501 R13 2.62594 0.00046 -0.00013 -0.00047 -0.00064 2.62530 R14 2.62914 -0.00081 -0.00751 0.00042 -0.00718 2.62195 R15 2.85413 -0.00064 -0.00020 -0.00149 -0.00162 2.85251 R16 2.91286 -0.00004 0.00211 -0.00031 0.00193 2.91479 R17 2.93279 -0.00001 0.00048 -0.00018 0.00031 2.93311 R18 2.93798 0.00012 -0.00093 0.00087 0.00022 2.93820 R19 2.95464 0.00020 0.00049 -0.00073 -0.00027 2.95437 R20 2.89865 -0.00047 -0.00138 -0.00087 -0.00233 2.89632 R21 2.07874 -0.00005 -0.00038 0.00029 -0.00009 2.07865 R22 2.07328 -0.00016 -0.00066 0.00014 -0.00052 2.07276 R23 2.78927 0.00017 0.00032 0.00086 0.00116 2.79043 R24 2.77666 0.00017 0.00007 0.00010 0.00007 2.77672 R25 2.75428 -0.00004 -0.00033 0.00048 0.00015 2.75443 R26 2.07146 -0.00012 0.00009 -0.00030 -0.00021 2.07125 R27 2.07048 -0.00010 -0.00065 0.00042 -0.00023 2.07025 R28 2.91367 0.00016 -0.00050 0.00020 -0.00031 2.91336 R29 2.07273 -0.00005 0.00021 -0.00004 0.00017 2.07290 R30 2.07763 -0.00008 -0.00058 0.00029 -0.00030 2.07733 R31 2.07044 -0.00005 -0.00025 0.00023 -0.00002 2.07041 R32 2.09075 -0.00001 0.00004 -0.00027 -0.00022 2.09052 R33 2.07169 -0.00013 -0.00061 0.00015 -0.00046 2.07123 R34 2.92871 -0.00083 -0.00722 -0.00009 -0.00744 2.92126 R35 2.07310 -0.00016 -0.00076 0.00035 -0.00040 2.07270 R36 2.07265 0.00016 0.00014 0.00006 0.00020 2.07285 R37 2.87346 -0.00075 0.00012 -0.00103 -0.00092 2.87253 R38 2.06712 -0.00026 0.00045 -0.00055 -0.00009 2.06703 R39 2.07632 0.00090 0.00368 0.00027 0.00395 2.08026 R40 2.92061 0.00007 0.00294 0.00029 0.00330 2.92391 R41 2.29385 -0.00139 -0.00290 0.00230 -0.00060 2.29325 R42 2.07216 -0.00009 -0.00130 0.00059 -0.00071 2.07145 R43 2.72819 0.00106 0.01095 -0.00201 0.00890 2.73709 R44 2.69791 0.00062 0.00153 0.00080 0.00232 2.70023 R45 2.06906 -0.00055 0.00152 -0.00152 0.00000 2.06906 R46 2.06415 -0.00019 -0.00045 0.00005 -0.00040 2.06375 R47 2.06832 0.00049 -0.00051 0.00133 0.00082 2.06914 A1 2.00299 -0.00013 -0.00072 0.00001 -0.00076 2.00223 A2 1.89457 -0.00014 -0.00121 -0.00013 -0.00127 1.89330 A3 1.94832 0.00013 0.00068 0.00040 0.00103 1.94935 A4 1.88945 0.00014 0.00174 0.00108 0.00283 1.89228 A5 1.87224 0.00002 -0.00080 -0.00117 -0.00195 1.87029 A6 1.84941 -0.00001 0.00047 -0.00017 0.00029 1.84971 A7 2.19821 0.00012 -0.00185 -0.00019 -0.00212 2.19609 A8 2.06323 -0.00023 -0.00139 0.00074 -0.00063 2.06260 A9 2.01860 0.00011 0.00318 -0.00054 0.00269 2.02129 A10 2.10327 -0.00008 0.00030 -0.00011 0.00020 2.10347 A11 2.10231 -0.00014 -0.00151 -0.00016 -0.00166 2.10065 A12 2.07746 0.00022 0.00125 0.00025 0.00152 2.07898 A13 2.14761 -0.00027 -0.00347 0.00082 -0.00268 2.14493 A14 2.10092 0.00007 0.00056 -0.00051 0.00007 2.10099 A15 2.03370 0.00020 0.00296 -0.00028 0.00268 2.03639 A16 2.02319 0.00019 0.00259 -0.00079 0.00194 2.02513 A17 2.02311 0.00185 0.01433 0.00060 0.01507 2.03819 A18 2.23669 -0.00204 -0.01776 0.00027 -0.01738 2.21932 A19 2.09583 0.00029 0.00225 0.00021 0.00248 2.09831 A20 2.25038 -0.00074 -0.00750 -0.00009 -0.00767 2.24271 A21 1.93643 0.00045 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1.02856 D147 3.04487 0.00111 0.01880 0.03941 0.05822 3.10308 D148 -1.15569 0.00100 0.01790 0.03884 0.05674 -1.09896 Item Value Threshold Converged? Maximum Force 0.002478 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.593054 0.001800 NO RMS Displacement 0.071819 0.001200 NO Predicted change in Energy=-1.171315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035145 0.132366 -0.117155 2 6 0 0.101699 -0.040398 1.389231 3 6 0 1.276304 -0.146819 2.154157 4 6 0 1.213682 -0.182627 3.546954 5 6 0 0.002589 -0.074207 4.262585 6 6 0 -1.157862 0.029875 3.491705 7 6 0 -1.080466 0.007472 2.104795 8 6 0 -2.474598 0.095749 1.532824 9 6 0 -2.430062 0.906081 0.221145 10 6 0 -1.406779 0.171959 -0.705208 11 1 0 -1.348948 0.716919 -1.655350 12 7 0 -1.871554 -1.187954 -1.044416 13 6 0 -2.148641 -2.007342 0.143395 14 1 0 -1.191623 -2.280222 0.602735 15 1 0 -2.614299 -2.942114 -0.187586 16 6 0 -3.026517 -1.317815 1.206726 17 1 0 -3.054843 -1.931265 2.115646 18 1 0 -4.061112 -1.217544 0.848994 19 6 0 -2.938355 -1.215546 -2.037248 20 1 0 -3.120552 -2.253403 -2.337298 21 1 0 -3.906290 -0.790094 -1.711828 22 1 0 -2.617691 -0.663316 -2.928053 23 6 0 -2.156307 2.395223 0.458998 24 6 0 -3.203587 2.970568 1.439754 25 6 0 -3.106023 2.274537 2.787590 26 6 0 -3.175675 0.728965 2.767740 27 1 0 -4.222474 0.420595 2.871173 28 8 0 -2.465262 0.211791 3.919140 29 8 0 -2.956070 2.877988 3.829715 30 1 0 -3.076512 4.044826 1.601841 31 1 0 -4.209290 2.808377 1.022530 32 1 0 -1.153066 2.549697 0.874531 33 1 0 -2.198984 2.943592 -0.490041 34 1 0 -3.412805 0.839150 -0.268425 35 8 0 0.093403 -0.041970 5.621812 36 6 0 -1.115423 -0.056983 6.383565 37 1 0 -1.710359 -0.951112 6.170512 38 1 0 -0.800736 -0.066299 7.429291 39 1 0 -1.721992 0.832218 6.182840 40 1 0 2.123286 -0.254530 4.135942 41 1 0 2.247602 -0.189118 1.666862 42 1 0 0.544623 1.069404 -0.383231 43 1 0 0.576406 -0.664852 -0.640877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517721 0.000000 3 C 2.603321 1.405751 0.000000 4 C 3.861848 2.431564 1.394664 0.000000 5 C 4.384730 2.875261 2.464364 1.410896 0.000000 6 C 3.802321 2.451903 2.783060 2.381687 1.397045 7 C 2.489427 1.382692 2.362332 2.716446 2.415727 8 C 3.003761 2.583884 3.809746 4.211605 3.690113 9 C 2.605826 2.944496 4.310718 5.052045 4.817883 10 C 1.557728 2.589841 3.934022 5.007338 5.169708 11 H 2.150223 3.456498 4.706415 5.868579 6.121641 12 N 2.497710 3.336652 4.606935 5.622281 5.737343 13 C 3.068413 3.238056 4.385768 5.120451 5.033143 14 H 2.800675 2.703344 3.612338 4.342099 4.437020 15 H 4.059180 4.275858 5.332376 6.017890 5.905677 16 C 3.637233 3.383909 4.558852 4.974395 4.478875 17 H 4.334974 3.750575 4.684503 4.829771 4.172038 18 H 4.419844 4.359647 5.598028 6.014441 5.428949 19 C 3.787522 4.729023 6.039322 7.034888 7.045545 20 H 4.536447 5.400677 6.628968 7.595928 7.619801 21 H 4.350727 5.122752 6.497610 7.364640 7.175336 22 H 3.946111 5.140238 6.423304 7.538979 7.675819 23 C 3.202333 3.449082 4.595471 5.247628 5.022567 24 C 4.579163 4.471395 5.504352 5.821958 5.245817 25 C 4.784703 4.195689 5.046682 5.027339 4.166015 26 C 4.357513 3.637772 4.578603 4.550234 3.602917 27 H 5.209654 4.594250 5.574283 5.511111 4.475714 28 O 4.748687 3.612939 4.152480 3.718699 2.507995 29 O 5.662472 4.880869 5.465340 5.180168 4.201963 30 H 5.286275 5.180278 6.068110 6.329343 5.790238 31 H 5.145400 5.180213 6.332891 6.687858 6.045426 32 H 2.870327 2.923686 3.848439 4.495435 4.438391 33 H 3.610175 4.210581 5.349771 6.141405 6.044956 34 H 3.522894 3.984114 5.369245 6.083217 5.747103 35 O 5.741910 4.232589 3.665362 2.362170 1.362639 36 C 6.604470 5.140528 4.859663 3.672449 2.397666 37 H 6.614792 5.193612 5.069335 4.002954 2.709860 38 H 7.595197 6.107159 5.669887 4.375381 3.267021 39 H 6.577785 5.202498 5.116500 4.073817 2.735538 40 H 4.753826 3.417176 2.157881 1.086028 2.132114 41 H 2.860251 2.168893 1.087504 2.145642 3.433812 42 H 1.099275 2.137631 2.907386 4.178705 4.815107 43 H 1.096725 2.176380 2.927530 4.263401 4.972129 6 7 8 9 10 6 C 0.000000 7 C 1.389249 0.000000 8 C 2.361217 1.509485 0.000000 9 C 3.617014 2.485366 1.542441 0.000000 10 C 4.206689 2.833664 2.480894 1.563386 0.000000 11 H 5.196222 3.835895 3.437644 2.173896 1.096857 12 N 4.750669 3.460114 2.941721 2.509692 1.476631 13 C 4.042657 3.007916 2.541604 2.928016 2.453536 14 H 3.699166 2.738993 2.855928 3.439748 2.787507 15 H 4.948850 4.038281 3.493986 3.874224 3.379865 16 C 3.244883 2.519926 1.552133 2.504564 2.915214 17 H 3.055838 2.767125 2.187499 3.468431 3.885471 18 H 4.119325 3.458605 2.170113 2.750327 3.375166 19 C 5.940585 4.701493 3.831447 3.140064 2.458704 20 H 6.560700 5.385694 4.573141 4.123681 3.388675 21 H 5.941630 4.815392 3.655439 2.965239 2.861186 22 H 6.620039 5.304958 4.527260 3.523586 2.665527 23 C 3.973546 3.093127 2.557732 1.532665 2.619174 24 C 4.128337 3.705382 2.967267 2.519019 3.957473 25 C 3.054442 3.115875 2.592345 2.986007 4.416776 26 C 2.254866 2.312996 1.554828 2.659409 3.937083 27 H 3.151122 3.260401 2.225258 3.235906 4.558559 28 O 1.387477 2.291562 2.389154 3.762772 4.744110 29 O 3.385196 3.838372 3.639832 4.145706 5.503492 30 H 4.834526 4.531820 3.995282 3.489405 4.807244 31 H 4.809169 4.336578 3.260047 2.725179 4.217802 32 H 3.633060 2.825196 2.863854 2.181538 2.865936 33 H 5.042617 4.074930 3.504020 2.170399 2.890646 34 H 4.458506 3.429820 2.162725 1.099974 2.158719 35 O 2.471473 3.708075 4.830467 6.036048 6.505958 36 C 2.893475 4.279398 5.039877 6.374260 7.098451 37 H 2.905787 4.224418 4.815405 6.273923 6.973448 38 H 3.954918 5.332350 6.131590 7.453697 8.160523 39 H 2.864298 4.209776 4.767751 6.004051 6.926796 40 H 3.355869 3.802398 5.295229 6.116014 6.006662 41 H 3.869780 3.362510 4.732683 5.016981 4.371681 42 H 4.358234 3.155771 3.706072 3.039852 2.171876 43 H 4.535258 3.276577 3.822580 3.499966 2.153465 11 12 13 14 15 11 H 0.000000 12 N 2.067583 0.000000 13 C 3.361041 1.469378 0.000000 14 H 3.755869 2.090087 1.096056 0.000000 15 H 4.140528 2.088758 1.095530 1.756906 0.000000 16 C 3.891768 2.533465 1.541683 2.158210 2.179995 17 H 4.913590 3.455239 2.171810 2.425336 2.553580 18 H 4.167700 2.894830 2.186137 3.069836 2.478287 19 C 2.531103 1.457580 2.450672 3.339778 2.550941 20 H 3.525117 2.089670 2.675630 3.516430 2.313412 21 H 2.968884 2.178045 2.830703 3.866148 2.936622 22 H 2.265950 2.092858 3.385293 4.136970 3.564140 23 C 2.817623 3.896215 4.413869 4.776092 5.395832 24 C 4.254208 5.023815 5.251004 5.685014 6.160788 25 C 5.025257 5.310087 5.122776 5.402254 6.025522 26 C 4.785478 4.461821 3.928022 4.204630 4.746148 27 H 5.369764 4.842116 4.199575 4.650406 4.821830 28 O 5.707562 5.191211 4.391019 4.339450 5.180206 29 O 6.110565 6.439349 6.173114 6.335124 7.080191 30 H 4.966763 5.986367 6.294184 6.675122 7.227242 31 H 4.441486 5.070299 5.311337 5.930968 6.089050 32 H 3.130135 4.262466 4.721476 4.837714 5.781288 33 H 2.653031 4.181412 4.991545 5.431129 5.908088 34 H 2.489580 2.662098 3.141692 3.927219 3.865503 35 O 7.457438 7.043645 6.237187 5.643775 7.035026 36 C 8.079456 7.551538 6.618999 6.194077 7.331483 37 H 8.009811 7.220614 6.134643 5.747674 6.723586 38 H 9.134806 8.614434 7.659554 7.187219 8.341232 39 H 7.847909 7.505777 6.687303 6.411407 7.458158 40 H 6.821964 6.608036 6.104272 5.251247 6.954187 41 H 4.979274 5.031516 4.995382 4.163334 5.886939 42 H 2.308277 3.372053 4.122787 3.899574 5.109731 43 H 2.577875 2.535545 3.137394 2.698503 3.946137 16 17 18 19 20 16 C 0.000000 17 H 1.096932 0.000000 18 H 1.099278 1.768158 0.000000 19 C 3.246783 4.215727 3.096931 0.000000 20 H 3.666644 4.465065 3.479959 1.095616 0.000000 21 H 3.093614 4.083723 2.600864 1.106258 1.774788 22 H 4.206175 5.218975 4.081264 1.096046 1.769248 23 C 3.886259 4.719147 4.102739 4.458755 5.509879 24 C 4.298358 4.950447 4.315626 5.448251 6.446929 25 C 3.925614 4.259449 4.106700 5.957169 6.838636 26 C 2.578434 2.741652 2.873062 5.188965 5.912612 27 H 2.687520 2.732294 2.607440 5.330902 5.957572 28 O 3.164157 2.862322 3.743733 6.143263 6.756450 29 O 4.948716 5.106535 5.184515 7.153922 8.024356 30 H 5.377410 5.998178 5.406363 6.397935 7.428759 31 H 4.296316 4.999186 4.032383 5.212435 6.172149 32 H 4.310200 5.023559 4.759148 5.083579 6.103821 33 H 4.660838 5.593418 4.751377 4.498772 5.591995 34 H 2.641550 3.672483 2.428769 2.752384 3.732230 35 O 5.554698 5.076819 6.435974 8.320459 8.863824 36 C 5.660533 5.048704 6.376163 8.693413 9.214025 37 H 5.148390 4.382953 5.823709 8.303326 8.721665 38 H 6.726122 6.065800 7.433420 9.772694 10.273813 39 H 5.575494 5.094644 6.174376 8.558196 9.168958 40 H 6.019248 5.805692 7.069526 8.040649 8.567156 41 H 5.413134 5.599322 6.444101 6.455086 7.007970 42 H 4.580374 5.310796 5.287845 4.481953 5.319110 43 H 4.101348 4.731616 4.902220 3.821866 4.366788 21 22 23 24 25 21 H 0.000000 22 H 1.776447 0.000000 23 C 4.233341 4.586900 0.000000 24 C 4.956697 5.711928 1.545865 0.000000 25 C 5.502468 6.445001 2.517711 1.520079 0.000000 26 C 4.786217 5.889979 3.024205 2.605592 1.547268 27 H 4.750751 6.114018 3.739891 3.096685 2.165768 28 O 5.898148 6.904572 4.103098 3.781974 2.438422 29 O 6.713155 7.636935 3.497773 2.404527 1.213533 30 H 5.919915 6.549585 2.207727 1.093824 2.130914 31 H 4.529627 5.494811 2.168641 1.100828 2.148865 32 H 5.042193 5.189242 1.096824 2.168235 2.747644 33 H 4.283464 4.373671 1.096907 2.175790 3.466010 34 H 2.231900 3.156459 2.128214 2.739450 3.390233 35 O 8.386865 8.990901 6.136427 6.118425 4.861619 36 C 8.594288 9.451491 6.495940 6.161798 4.725410 37 H 8.184090 9.148222 6.634623 6.323716 4.878202 38 H 9.681344 10.532442 7.515427 7.132378 5.686761 39 H 8.350380 9.276167 5.949283 5.409669 3.939993 40 H 8.416593 8.517276 6.233459 6.785739 5.963213 41 H 7.046070 6.708889 5.247110 6.304812 5.998911 42 H 5.003352 4.413464 3.124447 4.581132 4.983340 43 H 4.610552 3.928541 4.247529 5.642132 5.827065 26 27 28 29 30 26 C 0.000000 27 H 1.096165 0.000000 28 O 1.448405 2.056606 0.000000 29 O 2.407139 2.925981 2.712470 0.000000 30 H 3.516261 4.007429 4.520582 2.517825 0.000000 31 H 2.904836 3.019794 4.263126 3.075011 1.774146 32 H 3.315155 4.235672 4.056761 3.477314 2.542447 33 H 4.058526 4.664524 5.193700 4.386089 2.521655 34 H 3.047404 3.269224 4.339023 4.600024 3.726573 35 O 4.407600 5.138752 3.083870 4.586616 6.550605 36 C 4.235155 4.713676 2.822710 4.303972 6.598150 37 H 4.068006 4.367830 2.644031 4.657589 6.906412 38 H 5.291771 5.720297 3.894758 5.125547 7.485966 39 H 3.713053 4.170010 2.462055 3.353403 5.756833 40 H 5.560416 6.505697 4.617276 5.975475 7.207221 41 H 5.609522 6.609387 5.238757 6.415861 6.802698 42 H 4.887242 5.808383 5.320274 5.768427 5.089820 43 H 5.257329 6.044992 5.551037 6.709418 6.368255 31 32 33 34 35 31 H 0.000000 32 H 3.070721 0.000000 33 H 2.519422 1.763847 0.000000 34 H 2.485721 3.055936 2.439498 0.000000 35 O 6.913106 5.550414 7.177977 6.911205 0.000000 36 C 6.820776 6.094723 7.577863 7.094363 1.428899 37 H 6.846907 6.372884 7.731135 6.896614 2.093124 38 H 7.805677 7.066290 8.586639 8.179094 2.016695 39 H 6.059756 5.608168 7.015180 6.669161 2.091558 40 H 7.692610 5.406937 7.092935 7.158414 2.524563 41 H 7.147838 4.437729 5.851344 6.069834 4.505980 42 H 5.253559 2.579803 3.324360 3.965783 6.123667 43 H 6.142730 3.952324 4.554823 4.279550 6.312095 36 37 38 39 40 36 C 0.000000 37 H 1.094900 0.000000 38 H 1.092089 1.787409 0.000000 39 H 1.094941 1.783411 1.791560 0.000000 40 H 3.947160 4.395627 4.408116 4.489652 0.000000 41 H 5.794367 6.043919 6.520203 6.098759 2.473073 42 H 7.057906 7.219348 8.008453 6.950330 4.966680 43 H 7.250832 7.190706 8.208678 7.354384 5.037777 41 42 43 41 H 0.000000 42 H 2.947354 0.000000 43 H 2.888750 1.753578 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604509 -1.495899 1.454238 2 6 0 0.164851 -1.523144 0.974532 3 6 0 -0.839907 -2.391318 1.435912 4 6 0 -2.157822 -2.242019 1.004755 5 6 0 -2.566763 -1.210547 0.133284 6 6 0 -1.559394 -0.354925 -0.319327 7 6 0 -0.242783 -0.553514 0.077042 8 6 0 0.632249 0.482122 -0.586528 9 6 0 1.771120 0.871480 0.378096 10 6 0 2.513196 -0.459018 0.729197 11 1 0 3.337691 -0.223946 1.413334 12 7 0 3.136838 -1.056336 -0.468601 13 6 0 2.174507 -1.291441 -1.553827 14 1 0 1.538669 -2.138230 -1.270988 15 1 0 2.732550 -1.603073 -2.443579 16 6 0 1.271709 -0.085570 -1.881879 17 1 0 0.488997 -0.391973 -2.586675 18 1 0 1.852238 0.712312 -2.366424 19 6 0 4.352676 -0.378114 -0.900217 20 1 0 4.826404 -0.965031 -1.694877 21 1 0 4.216515 0.650329 -1.284366 22 1 0 5.055533 -0.326722 -0.060772 23 6 0 1.273496 1.686927 1.576627 24 6 0 0.506599 2.933923 1.080071 25 6 0 -0.716985 2.519435 0.279021 26 6 0 -0.470521 1.535523 -0.889401 27 1 0 -0.274381 2.111219 -1.801366 28 8 0 -1.678176 0.770476 -1.122106 29 8 0 -1.836589 2.907346 0.541079 30 1 0 0.173792 3.573275 1.902823 31 1 0 1.173032 3.529555 0.437489 32 1 0 0.610335 1.087799 2.212460 33 1 0 2.120808 1.998547 2.199653 34 1 0 2.488514 1.507269 -0.161403 35 8 0 -3.898855 -1.132034 -0.142670 36 6 0 -4.335837 -0.180566 -1.115043 37 1 0 -3.865309 -0.358866 -2.087472 38 1 0 -5.415326 -0.323636 -1.198069 39 1 0 -4.117248 0.843328 -0.794487 40 1 0 -2.934098 -2.907605 1.370606 41 1 0 -0.601249 -3.180798 2.144734 42 1 0 1.609095 -1.269545 2.529946 43 1 0 2.085129 -2.476167 1.349908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4719619 0.2694865 0.2212122 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1978.8205877263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.06D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000598 -0.000924 0.000377 Ang= -0.13 deg. 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) = -978.949118998 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000019279 -0.000067412 -0.000121969 2 6 0.000124274 -0.000105370 -0.000155047 3 6 -0.000134824 0.000252315 -0.000043701 4 6 0.000227635 0.000187085 0.000748106 5 6 -0.000482343 0.000966815 0.001000244 6 6 0.000233304 -0.000328657 -0.000744064 7 6 -0.000015662 -0.000234253 -0.000088981 8 6 -0.000198090 0.000018505 0.000494241 9 6 0.000047882 -0.000067347 -0.000270724 10 6 0.000066867 -0.000087372 -0.000091257 11 1 -0.000063679 -0.000003215 -0.000017165 12 7 0.000049129 0.000065860 -0.000046635 13 6 -0.000007928 0.000088385 0.000048580 14 1 0.000015120 -0.000020213 0.000060276 15 1 -0.000006907 0.000009076 0.000050726 16 6 0.000054993 0.000096069 0.000141504 17 1 -0.000045998 0.000005102 0.000007948 18 1 -0.000022018 -0.000021600 -0.000007158 19 6 0.000046456 0.000082471 0.000049357 20 1 0.000009490 -0.000022760 -0.000015407 21 1 -0.000002028 -0.000015206 0.000051561 22 1 -0.000034725 -0.000012481 0.000007387 23 6 -0.000357157 -0.000098630 0.000839953 24 6 0.000207803 -0.000496546 -0.000783822 25 6 0.000769567 0.001104412 0.001458542 26 6 0.000503471 0.000018608 -0.001130164 27 1 -0.000195412 0.000071912 0.000069054 28 8 -0.001362580 0.000030253 -0.000901887 29 8 -0.000254542 -0.000606342 -0.000762757 30 1 -0.000046337 -0.000144425 0.000313907 31 1 -0.000190854 -0.000100939 -0.000016745 32 1 -0.000048398 0.000004497 -0.000280451 33 1 0.000047870 0.000170025 -0.000131942 34 1 -0.000026311 -0.000037220 0.000047069 35 8 0.000457887 -0.001856535 -0.001073539 36 6 -0.000227311 0.003079248 0.001041707 37 1 -0.000010331 -0.000675290 -0.000182276 38 1 0.000304757 -0.000190376 -0.000093305 39 1 0.000534400 -0.000933382 0.000541925 40 1 0.000056858 -0.000066942 -0.000060191 41 1 -0.000030833 -0.000029267 0.000031430 42 1 -0.000009096 -0.000023515 -0.000023226 43 1 -0.000003680 -0.000005344 0.000038898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079248 RMS 0.000505700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004747592 RMS 0.000484297 Search for a local minimum. Step number 13 out of a maximum of 258 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 10 11 12 13 DE= 8.30D-07 DEPred=-1.17D-04 R=-7.08D-03 Trust test=-7.08D-03 RLast= 4.87D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00198 0.00291 0.00540 0.00600 0.00783 Eigenvalues --- 0.00922 0.01229 0.01271 0.01610 0.01766 Eigenvalues --- 0.01877 0.02100 0.02377 0.02431 0.02525 Eigenvalues --- 0.02643 0.02769 0.02781 0.02816 0.02831 Eigenvalues --- 0.03274 0.03533 0.03871 0.04023 0.04214 Eigenvalues --- 0.04240 0.04535 0.04635 0.04808 0.04895 Eigenvalues --- 0.05016 0.05419 0.05607 0.05787 0.05845 Eigenvalues --- 0.06031 0.06549 0.06739 0.06855 0.07358 Eigenvalues --- 0.07634 0.07798 0.07917 0.07944 0.08218 Eigenvalues --- 0.08447 0.09102 0.09587 0.09736 0.09825 Eigenvalues --- 0.10150 0.10468 0.10736 0.11097 0.11351 Eigenvalues --- 0.12410 0.14504 0.14829 0.15964 0.15973 Eigenvalues --- 0.15995 0.15999 0.16000 0.16010 0.16040 Eigenvalues --- 0.16123 0.17163 0.17649 0.17832 0.20098 Eigenvalues --- 0.20442 0.22556 0.22945 0.23796 0.24514 Eigenvalues --- 0.24842 0.24993 0.25646 0.26236 0.26667 Eigenvalues --- 0.27010 0.27318 0.27899 0.29161 0.29269 Eigenvalues --- 0.29466 0.30376 0.31638 0.31795 0.31805 Eigenvalues --- 0.31900 0.31944 0.31955 0.32022 0.32032 Eigenvalues --- 0.32054 0.32063 0.32064 0.32097 0.32107 Eigenvalues --- 0.32129 0.32153 0.32349 0.32615 0.33273 Eigenvalues --- 0.33329 0.34325 0.34561 0.34802 0.35443 Eigenvalues --- 0.37196 0.37387 0.40223 0.43397 0.46464 Eigenvalues --- 0.46946 0.49982 0.50716 0.53543 0.55249 Eigenvalues --- 0.56081 0.59813 0.91088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.20443881D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60397 0.74811 -0.57258 0.00108 0.21942 Iteration 1 RMS(Cart)= 0.04622002 RMS(Int)= 0.00195989 Iteration 2 RMS(Cart)= 0.00338501 RMS(Int)= 0.00008560 Iteration 3 RMS(Cart)= 0.00001523 RMS(Int)= 0.00008540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86808 0.00004 -0.00080 0.00017 -0.00063 2.86745 R2 2.94368 -0.00016 -0.00002 0.00091 0.00087 2.94455 R3 2.07733 -0.00001 -0.00015 -0.00006 -0.00021 2.07712 R4 2.07251 -0.00002 0.00009 0.00004 0.00012 2.07263 R5 2.65648 -0.00031 0.00044 0.00013 0.00057 2.65705 R6 2.61291 0.00014 -0.00006 -0.00020 -0.00021 2.61269 R7 2.63553 -0.00008 -0.00091 -0.00008 -0.00101 2.63452 R8 2.05508 -0.00004 -0.00009 0.00012 0.00003 2.05511 R9 2.66621 -0.00006 0.00085 0.00044 0.00127 2.66748 R10 2.05229 0.00002 0.00008 -0.00004 0.00003 2.05233 R11 2.64003 0.00188 0.00055 -0.00052 0.00003 2.64006 R12 2.57501 0.00028 0.00007 -0.00142 -0.00134 2.57367 R13 2.62530 0.00060 0.00077 0.00018 0.00094 2.62624 R14 2.62195 0.00073 0.00146 0.00079 0.00221 2.62416 R15 2.85251 0.00025 0.00144 -0.00099 0.00048 2.85299 R16 2.91479 -0.00001 -0.00011 -0.00005 -0.00008 2.91471 R17 2.93311 -0.00017 0.00015 -0.00085 -0.00069 2.93242 R18 2.93820 -0.00067 0.00221 0.00022 0.00257 2.94076 R19 2.95437 -0.00002 -0.00014 -0.00024 -0.00041 2.95396 R20 2.89632 -0.00003 0.00072 -0.00043 0.00025 2.89657 R21 2.07865 0.00000 0.00011 0.00020 0.00031 2.07896 R22 2.07276 0.00002 -0.00019 0.00011 -0.00008 2.07268 R23 2.79043 -0.00023 0.00036 -0.00026 0.00009 2.79052 R24 2.77672 0.00011 0.00043 0.00045 0.00083 2.77755 R25 2.75443 -0.00007 0.00027 0.00002 0.00029 2.75471 R26 2.07125 0.00004 0.00004 -0.00015 -0.00011 2.07113 R27 2.07025 -0.00002 -0.00024 0.00011 -0.00013 2.07013 R28 2.91336 -0.00003 -0.00037 0.00020 -0.00017 2.91319 R29 2.07290 0.00000 0.00008 -0.00013 -0.00005 2.07285 R30 2.07733 0.00002 -0.00031 0.00023 -0.00009 2.07725 R31 2.07041 0.00001 -0.00018 0.00012 -0.00006 2.07035 R32 2.09052 0.00001 -0.00010 -0.00016 -0.00025 2.09027 R33 2.07123 -0.00001 -0.00017 0.00007 -0.00010 2.07113 R34 2.92126 -0.00041 0.00278 -0.00065 0.00205 2.92331 R35 2.07270 -0.00015 0.00021 -0.00024 -0.00002 2.07267 R36 2.07285 0.00019 -0.00100 0.00046 -0.00054 2.07231 R37 2.87253 -0.00011 0.00112 -0.00049 0.00059 2.87313 R38 2.06703 -0.00010 0.00050 -0.00048 0.00002 2.06705 R39 2.08026 0.00020 -0.00035 0.00017 -0.00018 2.08009 R40 2.92391 -0.00012 -0.00068 0.00032 -0.00033 2.92359 R41 2.29325 -0.00099 0.00145 -0.00010 0.00135 2.29459 R42 2.07145 0.00018 -0.00090 0.00055 -0.00035 2.07110 R43 2.73709 -0.00039 -0.00312 -0.00139 -0.00453 2.73255 R44 2.70023 0.00019 0.00012 0.00020 0.00033 2.70055 R45 2.06906 0.00061 -0.00142 -0.00033 -0.00175 2.06731 R46 2.06375 0.00000 -0.00002 -0.00022 -0.00024 2.06351 R47 2.06914 -0.00117 0.00028 0.00048 0.00076 2.06990 A1 2.00223 -0.00004 -0.00037 0.00028 -0.00011 2.00212 A2 1.89330 0.00002 0.00069 -0.00019 0.00054 1.89384 A3 1.94935 0.00000 0.00076 -0.00039 0.00034 1.94970 A4 1.89228 0.00001 0.00002 0.00052 0.00054 1.89282 A5 1.87029 0.00002 -0.00110 -0.00012 -0.00121 1.86908 A6 1.84971 -0.00001 0.00000 -0.00010 -0.00010 1.84961 A7 2.19609 -0.00018 -0.00045 0.00007 -0.00041 2.19568 A8 2.06260 0.00021 0.00058 0.00032 0.00092 2.06352 A9 2.02129 -0.00003 -0.00021 -0.00039 -0.00058 2.02071 A10 2.10347 0.00026 0.00071 -0.00025 0.00047 2.10394 A11 2.10065 -0.00011 -0.00002 0.00001 -0.00001 2.10065 A12 2.07898 -0.00015 -0.00074 0.00022 -0.00051 2.07847 A13 2.14493 0.00044 -0.00001 0.00052 0.00050 2.14543 A14 2.10099 -0.00030 0.00028 -0.00037 -0.00008 2.10091 A15 2.03639 -0.00014 -0.00038 -0.00013 -0.00051 2.03588 A16 2.02513 -0.00053 -0.00075 -0.00024 -0.00094 2.02418 A17 2.03819 -0.00347 -0.00413 -0.00044 -0.00452 2.03367 A18 2.21932 0.00400 0.00477 0.00095 0.00576 2.22508 A19 2.09831 -0.00028 0.00070 -0.00027 0.00043 2.09874 A20 2.24271 0.00112 0.00130 0.00000 0.00126 2.24397 A21 1.94138 -0.00084 -0.00201 0.00015 -0.00184 1.93954 A22 2.17103 0.00013 -0.00052 0.00086 0.00033 2.17136 A23 2.20877 -0.00031 -0.00034 -0.00030 -0.00066 2.20811 A24 1.90274 0.00018 0.00081 -0.00056 0.00028 1.90302 A25 1.90317 0.00008 -0.00013 0.00001 -0.00011 1.90306 A26 1.93346 -0.00003 0.00104 0.00049 0.00154 1.93499 A27 1.71056 0.00009 -0.00077 -0.00078 -0.00156 1.70900 A28 1.88605 0.00000 -0.00086 0.00038 -0.00051 1.88554 A29 2.06517 -0.00012 0.00099 -0.00060 0.00045 2.06562 A30 1.95782 -0.00001 -0.00016 0.00046 0.00029 1.95811 A31 1.85052 0.00006 -0.00004 0.00015 0.00010 1.85061 A32 1.96451 -0.00010 0.00105 -0.00033 0.00096 1.96547 A33 1.89729 -0.00005 0.00056 -0.00015 0.00035 1.89764 A34 2.01671 0.00012 -0.00109 0.00029 -0.00093 2.01578 A35 1.86762 -0.00003 -0.00216 0.00171 -0.00041 1.86721 A36 1.86269 -0.00001 0.00159 -0.00156 -0.00006 1.86263 A37 1.97591 0.00006 0.00079 -0.00009 0.00069 1.97660 A38 1.86590 0.00003 -0.00020 0.00049 0.00031 1.86621 A39 1.93335 -0.00007 -0.00097 -0.00008 -0.00103 1.93232 A40 1.89071 -0.00001 0.00041 0.00015 0.00055 1.89125 A41 1.94180 -0.00003 0.00003 -0.00012 -0.00009 1.94172 A42 1.84956 0.00002 -0.00009 -0.00033 -0.00045 1.84911 A43 1.96841 0.00003 0.00017 -0.00118 -0.00098 1.96743 A44 1.98698 -0.00006 0.00036 -0.00088 -0.00053 1.98645 A45 1.98455 0.00000 -0.00008 -0.00102 -0.00113 1.98343 A46 1.88910 0.00005 -0.00022 -0.00016 -0.00038 1.88872 A47 1.88782 0.00002 -0.00006 -0.00004 -0.00011 1.88772 A48 1.99932 -0.00003 -0.00066 0.00035 -0.00031 1.99900 A49 1.86013 0.00000 0.00076 -0.00029 0.00047 1.86060 A50 1.89599 0.00002 -0.00002 -0.00034 -0.00036 1.89563 A51 1.92620 -0.00005 0.00030 0.00043 0.00073 1.92693 A52 1.92810 -0.00002 -0.00039 -0.00013 -0.00052 1.92759 A53 1.92241 -0.00001 0.00030 -0.00059 -0.00029 1.92212 A54 1.89649 0.00004 -0.00080 0.00088 0.00009 1.89658 A55 1.91355 0.00006 -0.00022 0.00049 0.00025 1.91380 A56 1.93079 -0.00005 0.00052 -0.00015 0.00040 1.93119 A57 1.87167 -0.00002 0.00061 -0.00052 0.00008 1.87175 A58 1.90306 0.00001 -0.00005 -0.00017 -0.00022 1.90285 A59 2.01832 -0.00007 -0.00029 -0.00027 -0.00056 2.01776 A60 1.90703 0.00004 -0.00009 0.00009 0.00000 1.90703 A61 1.87483 0.00002 0.00015 0.00015 0.00030 1.87513 A62 1.87900 -0.00002 0.00018 0.00000 0.00018 1.87918 A63 1.87684 0.00001 0.00013 0.00021 0.00034 1.87719 A64 1.91672 -0.00004 0.00092 -0.00038 0.00060 1.91732 A65 1.93800 0.00003 -0.00164 0.00113 -0.00038 1.93762 A66 1.92251 0.00001 0.00160 -0.00146 0.00000 1.92251 A67 1.90381 0.00009 -0.00277 0.00235 -0.00045 1.90337 A68 1.91399 -0.00001 -0.00094 0.00004 -0.00091 1.91308 A69 1.86812 -0.00008 0.00278 -0.00168 0.00112 1.86923 A70 1.92692 0.00023 0.00001 -0.00098 -0.00075 1.92617 A71 1.96150 0.00018 -0.00148 0.00060 -0.00083 1.96067 A72 1.90037 -0.00006 -0.00047 0.00108 0.00039 1.90076 A73 1.88688 -0.00039 0.00548 -0.00404 0.00150 1.88838 A74 1.90417 -0.00002 -0.00192 0.00175 -0.00003 1.90415 A75 1.88283 0.00006 -0.00206 0.00168 -0.00026 1.88258 A76 2.02988 -0.00051 0.00093 -0.00189 -0.00012 2.02976 A77 2.14323 0.00044 -0.00031 0.00066 0.00029 2.14352 A78 2.10982 0.00007 -0.00153 0.00132 -0.00028 2.10954 A79 1.97872 0.00041 -0.00271 0.00004 -0.00236 1.97636 A80 1.97248 -0.00010 0.00090 -0.00081 -0.00004 1.97245 A81 1.83880 0.00009 -0.00053 -0.00021 -0.00069 1.83811 A82 1.89947 -0.00009 0.00173 -0.00041 0.00137 1.90084 A83 1.90117 -0.00026 -0.00066 0.00183 0.00097 1.90214 A84 1.86809 -0.00007 0.00116 -0.00032 0.00091 1.86900 A85 1.83806 0.00041 0.00115 -0.00198 -0.00066 1.83740 A86 2.06592 0.00475 0.00640 -0.00084 0.00556 2.07148 A87 1.94392 -0.00054 0.00238 0.00017 0.00255 1.94647 A88 1.84086 -0.00059 -0.00104 -0.00105 -0.00209 1.83877 A89 1.94163 0.00077 -0.00114 -0.00002 -0.00116 1.94047 A90 1.91339 0.00003 0.00073 0.00119 0.00192 1.91531 A91 1.90340 0.00023 -0.00090 -0.00092 -0.00182 1.90157 A92 1.91994 0.00008 0.00002 0.00069 0.00070 1.92064 D1 3.10574 0.00000 0.00113 0.00454 0.00563 3.11138 D2 -0.12567 -0.00001 0.00005 0.00458 0.00463 -0.12104 D3 -1.05910 -0.00001 0.00142 0.00525 0.00666 -1.05244 D4 1.99268 -0.00002 0.00033 0.00530 0.00565 1.99833 D5 0.97322 -0.00001 0.00228 0.00478 0.00706 0.98027 D6 -2.25819 -0.00002 0.00119 0.00483 0.00606 -2.25214 D7 0.63771 -0.00004 -0.00027 -0.00385 -0.00405 0.63366 D8 2.71830 0.00000 0.00058 -0.00339 -0.00276 2.71554 D9 -1.55744 0.00001 -0.00015 -0.00355 -0.00365 -1.56109 D10 -1.48119 -0.00004 -0.00092 -0.00418 -0.00507 -1.48627 D11 0.59939 0.00000 -0.00008 -0.00372 -0.00378 0.59561 D12 2.60684 0.00001 -0.00080 -0.00388 -0.00467 2.60217 D13 2.81254 -0.00005 -0.00039 -0.00425 -0.00461 2.80793 D14 -1.39006 -0.00001 0.00046 -0.00379 -0.00332 -1.39338 D15 0.61739 0.00000 -0.00027 -0.00395 -0.00421 0.61318 D16 3.04063 0.00004 -0.00396 -0.00065 -0.00454 3.03610 D17 -0.08683 -0.00005 -0.00150 0.00032 -0.00117 -0.08800 D18 -0.01302 0.00004 -0.00293 -0.00073 -0.00362 -0.01664 D19 -3.14048 -0.00005 -0.00048 0.00024 -0.00026 -3.14074 D20 -2.99744 0.00007 0.00203 -0.00290 -0.00093 -2.99837 D21 0.10113 0.00002 0.00030 -0.00285 -0.00261 0.09852 D22 0.06328 0.00005 0.00104 -0.00283 -0.00183 0.06145 D23 -3.12133 0.00000 -0.00069 -0.00278 -0.00352 -3.12485 D24 -0.03554 -0.00013 0.00069 0.00213 0.00281 -0.03273 D25 -3.13051 -0.00012 0.00363 0.00154 0.00510 -3.12542 D26 3.09210 -0.00004 -0.00171 0.00117 -0.00051 3.09159 D27 -0.00288 -0.00003 0.00123 0.00058 0.00178 -0.00110 D28 0.03508 0.00010 0.00342 0.00000 0.00339 0.03847 D29 -3.07330 -0.00008 0.00062 -0.00796 -0.00756 -3.08086 D30 3.13166 0.00008 0.00060 0.00056 0.00120 3.13286 D31 0.02328 -0.00010 -0.00220 -0.00740 -0.00975 0.01353 D32 0.01299 -0.00002 -0.00515 -0.00343 -0.00861 0.00438 D33 -3.08209 -0.00005 -0.00429 -0.00011 -0.00446 -3.08656 D34 3.11738 0.00001 -0.00182 0.00545 0.00349 3.12087 D35 0.02229 -0.00002 -0.00096 0.00877 0.00764 0.02993 D36 -3.04264 -0.00085 -0.08585 -0.06359 -0.14945 3.09109 D37 0.13640 -0.00094 -0.08914 -0.07254 -0.16167 -0.02527 D38 -0.06485 -0.00005 0.00317 0.00508 0.00827 -0.05658 D39 3.11329 0.00000 0.00463 0.00504 0.00972 3.12301 D40 3.03770 0.00002 0.00252 0.00229 0.00486 3.04256 D41 -0.06734 0.00007 0.00398 0.00225 0.00631 -0.06103 D42 2.78846 -0.00006 -0.00552 -0.00801 -0.01355 2.77491 D43 -0.31002 -0.00009 -0.00476 -0.00492 -0.00976 -0.31978 D44 -0.56603 0.00000 -0.00014 -0.00008 -0.00013 -0.56616 D45 1.50748 0.00004 -0.00062 0.00068 0.00010 1.50758 D46 -2.72574 0.00006 -0.00080 0.00098 0.00020 -2.72554 D47 2.53801 -0.00003 -0.00168 -0.00001 -0.00159 2.53642 D48 -1.67166 0.00000 -0.00216 0.00075 -0.00136 -1.67303 D49 0.37830 0.00002 -0.00234 0.00106 -0.00127 0.37704 D50 0.99127 0.00001 -0.00050 0.00138 0.00084 0.99211 D51 -1.22958 -0.00012 0.00020 0.00112 0.00131 -1.22827 D52 2.99391 -0.00002 -0.00276 0.00335 0.00058 2.99449 D53 -1.11161 0.00000 -0.00119 0.00056 -0.00065 -1.11226 D54 2.95073 -0.00013 -0.00050 0.00031 -0.00018 2.95055 D55 0.89103 -0.00002 -0.00345 0.00254 -0.00091 0.89012 D56 2.92335 0.00012 -0.00100 0.00005 -0.00097 2.92239 D57 0.70250 -0.00001 -0.00030 -0.00020 -0.00050 0.70201 D58 -1.35719 0.00009 -0.00326 0.00203 -0.00123 -1.35842 D59 -1.07746 -0.00006 0.00252 -0.00161 0.00095 -1.07651 D60 1.03911 0.00000 0.00220 -0.00147 0.00073 1.03984 D61 3.08461 -0.00001 0.00263 -0.00192 0.00072 3.08533 D62 1.00637 0.00002 0.00246 -0.00108 0.00140 1.00777 D63 3.12294 0.00007 0.00213 -0.00094 0.00118 3.12412 D64 -1.11474 0.00007 0.00257 -0.00139 0.00117 -1.11357 D65 -2.96930 -0.00015 0.00295 -0.00119 0.00182 -2.96748 D66 -0.85273 -0.00009 0.00262 -0.00105 0.00160 -0.85113 D67 1.19277 -0.00010 0.00306 -0.00150 0.00159 1.19436 D68 1.52316 -0.00013 -0.00291 -0.00234 -0.00543 1.51773 D69 -2.58804 -0.00001 -0.00196 -0.00353 -0.00552 -2.59356 D70 -0.55417 -0.00009 -0.00042 -0.00447 -0.00486 -0.55903 D71 -0.51457 -0.00024 -0.00266 -0.00157 -0.00444 -0.51900 D72 1.65742 -0.00012 -0.00171 -0.00276 -0.00453 1.65290 D73 -2.59190 -0.00020 -0.00017 -0.00370 -0.00387 -2.59577 D74 -2.72894 -0.00012 -0.00216 -0.00203 -0.00439 -2.73333 D75 -0.55695 0.00000 -0.00121 -0.00323 -0.00449 -0.56143 D76 1.47692 -0.00008 0.00032 -0.00416 -0.00383 1.47309 D77 -1.07984 0.00003 0.00028 0.00109 0.00133 -1.07851 D78 3.13710 -0.00004 -0.00022 0.00043 0.00016 3.13725 D79 1.11079 -0.00005 -0.00038 0.00081 0.00042 1.11122 D80 1.10933 0.00003 0.00087 0.00097 0.00201 1.11135 D81 -0.95692 -0.00004 0.00037 0.00031 0.00084 -0.95608 D82 -2.98322 -0.00004 0.00021 0.00070 0.00111 -2.98212 D83 -3.10269 0.00007 0.00067 0.00039 0.00108 -3.10161 D84 1.11425 0.00001 0.00016 -0.00027 -0.00009 1.11415 D85 -0.91206 0.00000 0.00001 0.00012 0.00017 -0.91188 D86 -0.96650 0.00007 0.00456 -0.00076 0.00376 -0.96274 D87 1.14056 0.00018 0.00064 0.00267 0.00335 1.14391 D88 -3.07629 0.00010 0.00411 0.00037 0.00450 -3.07178 D89 -3.09583 -0.00002 0.00459 -0.00092 0.00358 -3.09225 D90 -0.98876 0.00008 0.00067 0.00251 0.00317 -0.98560 D91 1.07757 0.00001 0.00413 0.00021 0.00432 1.08189 D92 1.11347 -0.00005 0.00684 -0.00214 0.00470 1.11817 D93 -3.06265 0.00005 0.00293 0.00129 0.00429 -3.05836 D94 -0.99631 -0.00002 0.00639 -0.00101 0.00544 -0.99087 D95 1.23739 0.00002 0.00118 -0.00171 -0.00051 1.23688 D96 -2.75098 -0.00001 0.00158 -0.00517 -0.00358 -2.75456 D97 -0.97674 0.00003 0.00087 -0.00144 -0.00056 -0.97730 D98 1.31808 -0.00001 0.00127 -0.00489 -0.00364 1.31445 D99 -3.02816 0.00004 0.00041 -0.00136 -0.00090 -3.02907 D100 -0.73334 0.00001 0.00081 -0.00481 -0.00398 -0.73732 D101 -1.26575 0.00000 0.00096 0.00161 0.00255 -1.26320 D102 3.00848 -0.00003 0.00021 0.00206 0.00225 3.01073 D103 0.85232 0.00005 0.00033 0.00129 0.00160 0.85392 D104 2.72140 0.00007 0.00034 0.00499 0.00533 2.72673 D105 0.71245 0.00003 -0.00041 0.00544 0.00503 0.71748 D106 -1.44371 0.00011 -0.00029 0.00467 0.00438 -1.43933 D107 2.99862 -0.00001 -0.00106 -0.00304 -0.00410 2.99452 D108 -1.17052 -0.00001 -0.00109 -0.00317 -0.00425 -1.17478 D109 0.94922 -0.00002 -0.00119 -0.00300 -0.00419 0.94503 D110 -0.99765 -0.00002 -0.00053 -0.00661 -0.00713 -1.00478 D111 1.11639 -0.00003 -0.00056 -0.00673 -0.00729 1.10911 D112 -3.04704 -0.00004 -0.00066 -0.00657 -0.00722 -3.05427 D113 -0.86857 -0.00004 -0.00203 -0.00022 -0.00226 -0.87084 D114 -2.99039 -0.00006 -0.00201 0.00028 -0.00173 -2.99212 D115 1.23212 -0.00004 -0.00294 0.00071 -0.00223 1.22989 D116 1.24571 0.00002 -0.00277 -0.00044 -0.00323 1.24248 D117 -0.87610 0.00000 -0.00276 0.00006 -0.00270 -0.87880 D118 -2.93678 0.00002 -0.00369 0.00049 -0.00320 -2.93998 D119 -3.00404 0.00000 -0.00170 -0.00075 -0.00246 -3.00650 D120 1.15733 -0.00002 -0.00168 -0.00025 -0.00193 1.15540 D121 -0.90334 0.00000 -0.00261 0.00018 -0.00243 -0.90577 D122 1.08199 0.00017 -0.00520 0.00334 -0.00157 1.08043 D123 -3.09300 -0.00004 0.00124 -0.00209 -0.00074 -3.09374 D124 -1.00806 0.00010 -0.00260 0.00111 -0.00132 -1.00939 D125 -1.04559 0.00010 -0.00202 0.00067 -0.00119 -1.04678 D126 1.06260 -0.00012 0.00442 -0.00476 -0.00037 1.06224 D127 -3.13565 0.00003 0.00058 -0.00156 -0.00094 -3.13659 D128 -3.08628 0.00016 -0.00323 0.00131 -0.00176 -3.08804 D129 -0.97808 -0.00006 0.00322 -0.00412 -0.00094 -0.97902 D130 1.10685 0.00008 -0.00063 -0.00092 -0.00152 1.10534 D131 -0.92761 -0.00005 -0.00051 -0.00442 -0.00490 -0.93251 D132 2.19012 0.00010 -0.00936 -0.00030 -0.00971 2.18041 D133 -3.07978 -0.00016 -0.00252 -0.00188 -0.00438 -3.08416 D134 0.03796 -0.00001 -0.01137 0.00224 -0.00920 0.02876 D135 1.16015 0.00000 -0.00254 -0.00259 -0.00489 1.15525 D136 -2.00530 0.00015 -0.01139 0.00153 -0.00971 -2.01501 D137 0.63064 0.00011 0.00359 0.00375 0.00738 0.63802 D138 -1.58040 0.00002 0.00312 0.00513 0.00812 -1.57229 D139 2.67176 0.00030 0.00092 0.00472 0.00574 2.67750 D140 -2.48759 -0.00004 0.01230 -0.00027 0.01209 -2.47550 D141 1.58455 -0.00014 0.01183 0.00111 0.01282 1.59737 D142 -0.44647 0.00014 0.00964 0.00070 0.01044 -0.43603 D143 0.55003 0.00026 0.00333 0.00555 0.00893 0.55896 D144 -1.57829 -0.00014 0.00719 0.00465 0.01160 -1.56668 D145 2.65389 0.00015 0.00468 0.00434 0.00898 2.66288 D146 1.02856 0.00022 -0.01460 0.04111 0.02651 1.05507 D147 3.10308 -0.00039 -0.01309 0.04200 0.02891 3.13199 D148 -1.09896 -0.00025 -0.01430 0.04218 0.02788 -1.07108 Item Value Threshold Converged? Maximum Force 0.004748 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.377649 0.001800 NO RMS Displacement 0.047019 0.001200 NO Predicted change in Energy=-2.444715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036106 0.131972 -0.115583 2 6 0 0.099013 -0.057149 1.388659 3 6 0 1.272412 -0.166388 2.155587 4 6 0 1.207449 -0.212570 3.547436 5 6 0 -0.005727 -0.115649 4.262517 6 6 0 -1.165318 -0.016323 3.489693 7 6 0 -1.084623 -0.021897 2.102301 8 6 0 -2.477670 0.070486 1.527672 9 6 0 -2.431559 0.898533 0.227207 10 6 0 -1.404905 0.179072 -0.706528 11 1 0 -1.345403 0.736678 -1.649151 12 7 0 -1.866721 -1.176777 -1.065667 13 6 0 -2.144435 -2.012338 0.111226 14 1 0 -1.187655 -2.287183 0.569744 15 1 0 -2.605805 -2.944372 -0.232999 16 6 0 -3.027030 -1.338693 1.180682 17 1 0 -3.057598 -1.964205 2.081235 18 1 0 -4.060520 -1.234630 0.820984 19 6 0 -2.934431 -1.191317 -2.058020 20 1 0 -3.111747 -2.224411 -2.376733 21 1 0 -3.903776 -0.776649 -1.723458 22 1 0 -2.617328 -0.621260 -2.938747 23 6 0 -2.160509 2.385102 0.484345 24 6 0 -3.207650 2.946389 1.475054 25 6 0 -3.107049 2.230883 2.812785 26 6 0 -3.182143 0.686170 2.771201 27 1 0 -4.229864 0.378818 2.866016 28 8 0 -2.477014 0.149996 3.914111 29 8 0 -2.945851 2.818716 3.862958 30 1 0 -3.080875 4.018549 1.650766 31 1 0 -4.213877 2.789340 1.057374 32 1 0 -1.156982 2.535738 0.900566 33 1 0 -2.206701 2.945885 -0.456912 34 1 0 -3.412958 0.836428 -0.266046 35 8 0 0.088544 -0.102450 5.621114 36 6 0 -1.105364 0.057336 6.390073 37 1 0 -1.817027 -0.751269 6.199090 38 1 0 -0.783712 0.026840 7.433144 39 1 0 -1.589692 1.015823 6.174415 40 1 0 2.116513 -0.281855 4.137603 41 1 0 2.245094 -0.199654 1.670322 42 1 0 0.547664 1.070729 -0.370938 43 1 0 0.576705 -0.660622 -0.647087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517388 0.000000 3 C 2.603014 1.406050 0.000000 4 C 3.861148 2.431688 1.394129 0.000000 5 C 4.385296 2.876361 2.464826 1.411570 0.000000 6 C 3.803081 2.452456 2.782964 2.381569 1.397059 7 C 2.489723 1.382578 2.362061 2.716315 2.416472 8 C 3.003854 2.583585 3.809659 4.211849 3.691142 9 C 2.606624 2.943823 4.309537 5.049837 4.816322 10 C 1.558188 2.589861 3.934346 5.007394 5.170683 11 H 2.150830 3.456123 4.705796 5.867081 6.121193 12 N 2.497246 3.337872 4.609937 5.626805 5.742720 13 C 3.066638 3.238465 4.388825 5.126581 5.040310 14 H 2.796350 2.701701 3.614498 4.348240 4.443995 15 H 4.056769 4.275730 5.335082 6.024561 5.913691 16 C 3.636752 3.384930 4.561792 4.980009 4.485735 17 H 4.334856 3.752428 4.688994 4.838243 4.181993 18 H 4.418948 4.360095 5.600221 6.019107 5.434852 19 C 3.787908 4.729452 6.041730 7.038058 7.048657 20 H 4.535893 5.402238 6.633116 7.602548 7.627180 21 H 4.351268 5.121062 6.497102 7.363772 7.173814 22 H 3.946939 5.140347 6.425669 7.540989 7.676868 23 C 3.203377 3.447870 4.592178 5.241523 5.017112 24 C 4.579631 4.467966 5.497587 5.810929 5.234342 25 C 4.781233 4.188324 5.035722 5.012491 4.150437 26 C 4.358645 3.637297 4.576997 4.547395 3.599522 27 H 5.210505 4.594761 5.574675 5.511665 4.476388 28 O 4.749161 3.613410 4.153397 3.720373 2.509824 29 O 5.651499 4.864561 5.442399 5.151519 4.173065 30 H 5.285929 5.176070 6.059674 6.315810 5.776623 31 H 5.147795 5.178153 6.327857 6.678522 6.034934 32 H 2.869514 2.922126 3.844284 4.488837 4.433729 33 H 3.614526 4.211967 5.349358 6.137350 6.040719 34 H 3.523484 3.983776 5.368672 6.082040 5.746613 35 O 5.741724 4.232710 3.662719 2.358859 1.361928 36 C 6.605458 5.145656 4.861558 3.674580 2.401171 37 H 6.639978 5.224294 5.122171 4.058192 2.726744 38 H 7.593841 6.109178 5.667238 4.372730 3.267788 39 H 6.556561 5.187143 5.073484 4.029139 2.728466 40 H 4.752781 3.417234 2.157365 1.086045 2.132400 41 H 2.859906 2.169172 1.087520 2.144862 3.434054 42 H 1.099164 2.137657 2.905004 4.175623 4.814835 43 H 1.096791 2.176381 2.929720 4.265280 4.973976 6 7 8 9 10 6 C 0.000000 7 C 1.389747 0.000000 8 C 2.362060 1.509740 0.000000 9 C 3.617201 2.485439 1.542400 0.000000 10 C 4.207594 2.834165 2.480779 1.563170 0.000000 11 H 5.196841 3.836253 3.437738 2.174086 1.096815 12 N 4.752886 3.461423 2.941825 2.509478 1.476680 13 C 4.044352 3.008228 2.540772 2.927297 2.453142 14 H 3.699109 2.736945 2.853134 3.437066 2.785406 15 H 4.950445 4.038376 3.493673 3.874284 3.379688 16 C 3.247486 2.521166 1.551768 2.503774 2.914869 17 H 3.059203 2.768688 2.186942 3.467653 3.885441 18 H 4.121708 3.459546 2.169827 2.748904 3.374038 19 C 5.940327 4.700809 3.828572 3.137295 2.458444 20 H 6.563474 5.387211 4.573072 4.122614 3.388160 21 H 5.937524 4.811830 3.649831 2.962897 2.862151 22 H 6.618090 5.302885 4.521826 3.516752 2.663325 23 C 3.973582 3.093373 2.558626 1.532799 2.618335 24 C 4.124021 3.702891 2.967567 2.520546 3.958185 25 C 3.046056 3.109664 2.591322 2.986078 4.415063 26 C 2.253289 2.312656 1.556186 2.660899 3.938315 27 H 3.152229 3.261345 2.226301 3.235324 4.558877 28 O 1.388647 2.291496 2.387763 3.762398 4.743476 29 O 3.368541 3.825332 3.636691 4.143704 5.497493 30 H 4.830238 4.529251 3.995774 3.490363 4.807004 31 H 4.804335 4.334416 3.260025 2.727817 4.220802 32 H 3.635472 2.826818 2.866173 2.181375 2.863231 33 H 5.043297 4.076318 3.504272 2.170306 2.891442 34 H 4.459220 3.430296 2.163066 1.100136 2.158336 35 O 2.474378 3.710102 4.834422 6.037145 6.507588 36 C 2.901935 4.288554 5.052360 6.359821 7.103963 37 H 2.881962 4.225171 4.788933 6.225985 6.980181 38 H 3.962107 5.339551 6.143777 7.443170 8.164760 39 H 2.907431 4.232502 4.824354 6.007644 6.934095 40 H 3.355698 3.802276 5.295508 6.113057 6.006533 41 H 3.869707 3.362324 4.732635 5.015943 4.372110 42 H 4.361245 3.158339 3.709158 3.043550 2.172602 43 H 4.534613 3.275228 3.820118 3.499287 2.152998 11 12 13 14 15 11 H 0.000000 12 N 2.067254 0.000000 13 C 3.360725 1.469818 0.000000 14 H 3.753947 2.090144 1.095996 0.000000 15 H 4.140559 2.089012 1.095463 1.757112 0.000000 16 C 3.891400 2.533499 1.541593 2.157818 2.180397 17 H 4.913468 3.455608 2.171893 2.426028 2.553532 18 H 4.166471 2.894055 2.186314 3.069910 2.479979 19 C 2.531670 1.457732 2.450265 3.340254 2.551842 20 H 3.523833 2.089622 2.677799 3.519630 2.317308 21 H 2.973375 2.177702 2.826354 3.862357 2.933466 22 H 2.263813 2.092950 3.385419 4.138692 3.566238 23 C 2.816648 3.895617 4.413271 4.773257 5.395940 24 C 4.255754 5.025321 5.251612 5.682451 6.162851 25 C 5.024432 5.309704 5.121521 5.397058 6.025887 26 C 4.787032 4.463459 3.928646 4.203002 4.747444 27 H 5.369815 4.843806 4.201846 4.651394 4.825459 28 O 5.707418 5.189506 4.387281 4.334407 5.175927 29 O 6.105707 6.435824 6.169024 6.325087 7.078537 30 H 4.967091 5.987036 6.294339 6.671968 7.228868 31 H 4.445992 5.074104 5.313558 5.930168 6.093145 32 H 3.126208 4.260584 4.720500 4.834351 5.780628 33 H 2.654028 4.181210 4.991056 5.429317 5.908008 34 H 2.489521 2.661436 3.141171 3.925235 3.866140 35 O 7.457687 7.049134 6.244417 5.649609 7.043201 36 C 8.071446 7.595443 6.692320 6.275331 7.424733 37 H 8.001956 7.277377 6.225719 5.868959 6.841318 38 H 9.127291 8.651670 7.721418 7.254249 8.421275 39 H 7.832355 7.569877 6.799983 6.517962 7.600697 40 H 6.819735 6.613702 6.112443 5.260084 6.963579 41 H 4.978684 5.034623 4.998457 4.165671 5.889595 42 H 2.308489 3.370933 4.121308 3.895098 5.107292 43 H 2.578968 2.532184 3.131577 2.690603 3.938953 16 17 18 19 20 16 C 0.000000 17 H 1.096903 0.000000 18 H 1.099233 1.768153 0.000000 19 C 3.243376 4.212596 3.091701 0.000000 20 H 3.666998 4.465884 3.479257 1.095583 0.000000 21 H 3.085224 4.074555 2.590077 1.106124 1.774850 22 H 4.201459 5.215128 4.073647 1.095992 1.769294 23 C 3.886180 4.719248 4.101930 4.455710 5.508015 24 C 4.298978 4.950142 4.316957 5.447740 6.448460 25 C 3.925817 4.258682 4.109277 5.955333 6.839647 26 C 2.579512 2.741542 2.874781 5.187263 5.914192 27 H 2.690168 2.734931 2.610373 5.328189 5.959313 28 O 3.160751 2.857684 3.740604 6.137972 6.753918 29 O 4.948257 5.105229 5.188999 7.151117 8.024612 30 H 5.378097 5.998266 5.407785 6.396815 7.429418 31 H 4.297030 4.998146 4.033824 5.214239 6.176203 32 H 4.311237 5.025516 4.759469 5.079714 6.100886 33 H 4.659642 5.592424 4.748302 4.495507 5.588988 34 H 2.640665 3.671451 2.426984 2.748074 3.730210 35 O 5.563501 5.088722 6.444984 8.324249 8.871874 36 C 5.725334 5.144310 6.435594 8.733550 9.278407 37 H 5.195536 4.468440 5.847300 8.343986 8.797226 38 H 6.781625 6.146360 7.486617 9.807736 10.330613 39 H 5.705003 5.271569 6.311003 8.628603 9.270270 40 H 6.026302 5.816388 7.075555 8.045179 8.575826 41 H 5.415944 5.603663 6.446187 6.458438 7.012421 42 H 4.581624 5.312428 5.288735 4.481974 5.317185 43 H 4.097246 4.727709 4.897813 3.821053 4.363689 21 22 23 24 25 21 H 0.000000 22 H 1.776520 0.000000 23 C 4.232027 4.578696 0.000000 24 C 4.957427 5.705983 1.546949 0.000000 25 C 5.500685 6.438530 2.518205 1.520393 0.000000 26 C 4.781481 5.884887 3.026519 2.605617 1.547096 27 H 4.743913 6.107021 3.738952 3.093884 2.166493 28 O 5.888676 6.897549 4.105991 3.781883 2.437201 29 O 6.712103 7.629191 3.495684 2.405603 1.214247 30 H 5.920852 6.542655 2.208113 1.093834 2.132305 31 H 4.532711 5.490915 2.169814 1.100734 2.149050 32 H 5.040069 5.180692 1.096812 2.168849 2.748141 33 H 4.282694 4.364934 1.096621 2.175866 3.465946 34 H 2.228670 3.146619 2.128405 2.743267 3.393713 35 O 8.386651 8.992337 6.134537 6.111475 4.852110 36 C 8.622994 9.474883 6.435017 6.076483 4.639831 37 H 8.192798 9.173737 6.527871 6.158167 4.693021 38 H 9.706892 10.552644 7.466108 7.063857 5.621691 39 H 8.422847 9.315890 5.880277 5.331874 3.883208 40 H 8.416694 8.520514 6.225099 6.771812 5.945973 41 H 7.046934 6.713004 5.243743 6.298265 5.988169 42 H 5.005741 4.412895 3.129423 4.585648 4.983872 43 H 4.609420 3.931297 4.248401 5.642283 5.822505 26 27 28 29 30 26 C 0.000000 27 H 1.095981 0.000000 28 O 1.446006 2.055078 0.000000 29 O 2.407389 2.931840 2.710072 0.000000 30 H 3.517155 4.005577 4.522508 2.520242 0.000000 31 H 2.902585 3.013645 4.259551 3.078970 1.773912 32 H 3.319857 4.237676 4.063951 3.472160 2.542222 33 H 4.059374 4.660995 5.195759 4.384494 2.521328 34 H 3.049709 3.269030 4.338305 4.603947 3.729657 35 O 4.409232 5.144981 3.091873 4.564195 6.541522 36 C 4.219559 4.720681 2.832031 4.171202 6.484973 37 H 3.959823 4.267114 2.543421 4.413225 6.710866 38 H 5.284023 5.732234 3.907177 5.021518 7.392333 39 H 3.771796 4.280396 2.577979 3.229927 5.630577 40 H 5.556967 6.506145 4.619192 5.942769 7.189623 41 H 5.608166 6.609796 5.239767 6.392505 6.794084 42 H 4.892074 5.812176 5.325230 5.760727 5.093450 43 H 5.256185 6.043628 5.548588 6.697365 6.368097 31 32 33 34 35 31 H 0.000000 32 H 3.071402 0.000000 33 H 2.519192 1.764335 0.000000 34 H 2.491340 3.055825 2.437478 0.000000 35 O 6.906592 5.549319 7.176552 6.913802 0.000000 36 C 6.750139 6.023274 7.512514 7.087728 1.429072 37 H 6.687155 6.270122 7.623855 6.845857 2.094331 38 H 7.749057 7.007744 8.532216 8.175934 2.015192 39 H 6.017959 5.505531 6.934000 6.695971 2.091208 40 H 7.680748 5.397500 7.086470 7.156656 2.519058 41 H 7.143396 4.432721 5.851327 6.069312 4.502101 42 H 5.259846 2.582401 3.333186 3.968933 6.123057 43 H 6.144681 3.951913 4.559650 4.278290 6.311910 36 37 38 39 40 36 C 0.000000 37 H 1.093975 0.000000 38 H 1.091965 1.787759 0.000000 39 H 1.095344 1.781826 1.792229 0.000000 40 H 3.945778 4.465738 4.400817 4.423633 0.000000 41 H 5.793761 6.108588 6.514222 6.039025 2.471996 42 H 7.033544 7.216419 7.985359 6.885707 4.961623 43 H 7.270932 7.253159 8.222741 7.350962 5.040608 41 42 43 41 H 0.000000 42 H 2.943108 0.000000 43 H 2.892473 1.753476 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608707 -1.498272 1.447049 2 6 0 0.174386 -1.534817 0.953232 3 6 0 -0.827367 -2.414271 1.400478 4 6 0 -2.143097 -2.271224 0.962311 5 6 0 -2.554452 -1.237124 0.094006 6 6 0 -1.548944 -0.375044 -0.350455 7 6 0 -0.234035 -0.563543 0.058056 8 6 0 0.637652 0.486108 -0.588247 9 6 0 1.761043 0.880537 0.392272 10 6 0 2.513831 -0.444102 0.741764 11 1 0 3.327821 -0.205748 1.437184 12 7 0 3.158188 -1.024856 -0.453272 13 6 0 2.209855 -1.262363 -1.550823 14 1 0 1.579268 -2.116850 -1.279867 15 1 0 2.780683 -1.562846 -2.436207 16 6 0 1.298652 -0.063315 -1.880221 17 1 0 0.527659 -0.371800 -2.596881 18 1 0 1.876376 0.744802 -2.350856 19 6 0 4.368637 -0.326133 -0.867499 20 1 0 4.861276 -0.903058 -1.657921 21 1 0 4.220521 0.701075 -1.250141 22 1 0 5.059955 -0.266402 -0.019141 23 6 0 1.241997 1.680736 1.592166 24 6 0 0.461394 2.921566 1.098150 25 6 0 -0.748502 2.495070 0.282154 26 6 0 -0.475256 1.529565 -0.895404 27 1 0 -0.273597 2.118023 -1.797748 28 8 0 -1.667126 0.752266 -1.152668 29 8 0 -1.878201 2.856308 0.542309 30 1 0 0.112798 3.549138 1.923442 31 1 0 1.124744 3.532062 0.466583 32 1 0 0.581588 1.067900 2.217697 33 1 0 2.079446 2.000243 2.223967 34 1 0 2.477864 1.528267 -0.133956 35 8 0 -3.884489 -1.176855 -0.192733 36 6 0 -4.360986 -0.110884 -1.016689 37 1 0 -3.894935 -0.129353 -2.006253 38 1 0 -5.435928 -0.277550 -1.112128 39 1 0 -4.171822 0.863037 -0.552499 40 1 0 -2.917484 -2.942807 1.321190 41 1 0 -0.588387 -3.206186 2.106494 42 1 0 1.601207 -1.284671 2.525233 43 1 0 2.101067 -2.471988 1.335654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4759394 0.2691301 0.2209443 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1979.4004488578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.07D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005030 0.001733 -0.003660 Ang= -0.74 deg. 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) = -978.949408589 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000202131 -0.000099303 -0.000318302 2 6 0.000191731 -0.000088115 0.000117757 3 6 -0.000108939 0.000115033 -0.000215828 4 6 0.000023474 0.000188934 0.000744783 5 6 -0.000036472 0.000838489 0.000697308 6 6 -0.000227753 -0.000132934 -0.000483972 7 6 0.000045116 -0.000100093 -0.000078402 8 6 -0.000267336 0.000135995 0.000821140 9 6 -0.000003862 0.000239548 -0.000354515 10 6 0.000265888 -0.000239689 -0.000100028 11 1 -0.000052001 0.000064056 0.000000667 12 7 -0.000129114 -0.000007415 0.000050146 13 6 0.000078126 0.000165815 -0.000097256 14 1 0.000009480 -0.000053098 0.000028549 15 1 -0.000041848 -0.000028179 0.000063470 16 6 0.000086003 0.000040535 0.000279204 17 1 -0.000049774 -0.000030173 -0.000016371 18 1 -0.000043718 -0.000051282 -0.000001491 19 6 0.000149686 0.000010037 0.000115593 20 1 -0.000036143 -0.000047908 -0.000031125 21 1 -0.000045433 -0.000007898 0.000001240 22 1 -0.000031107 -0.000023330 -0.000016559 23 6 -0.000698427 -0.000209798 0.001430116 24 6 0.000290383 -0.000701248 -0.000832877 25 6 0.001101767 0.001504433 0.001946923 26 6 0.000329042 0.000210602 -0.002013384 27 1 -0.000338243 0.000058556 0.000045851 28 8 -0.000378082 -0.000307536 0.000014324 29 8 -0.000375789 -0.000765914 -0.001533011 30 1 -0.000001230 -0.000186293 0.000407637 31 1 -0.000179795 -0.000180915 -0.000095543 32 1 -0.000061701 0.000103092 -0.000344267 33 1 0.000129871 0.000241532 -0.000253194 34 1 0.000047668 -0.000017703 0.000144147 35 8 0.000235248 -0.001736976 -0.000791287 36 6 0.000084522 0.002586665 0.000477121 37 1 -0.000029316 -0.000705815 -0.000007222 38 1 0.000177805 -0.000014362 -0.000011261 39 1 0.000084574 -0.000765726 0.000205057 40 1 0.000028859 -0.000057804 -0.000064572 41 1 -0.000041129 -0.000003043 -0.000002123 42 1 0.000000987 0.000037641 -0.000009274 43 1 0.000019115 0.000021585 0.000080827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586665 RMS 0.000519592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268663 RMS 0.000295217 Search for a local minimum. Step number 14 out of a maximum of 258 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 11 12 13 14 DE= -2.90D-04 DEPred=-2.44D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.6929D+00 6.9898D-01 Trust test= 1.18D+00 RLast= 2.33D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00136 0.00297 0.00539 0.00599 0.00779 Eigenvalues --- 0.00922 0.01228 0.01271 0.01753 0.01787 Eigenvalues --- 0.01923 0.02141 0.02381 0.02437 0.02549 Eigenvalues --- 0.02641 0.02773 0.02781 0.02817 0.02832 Eigenvalues --- 0.03277 0.03532 0.03964 0.04027 0.04217 Eigenvalues --- 0.04239 0.04533 0.04650 0.04832 0.04959 Eigenvalues --- 0.05017 0.05423 0.05622 0.05805 0.05850 Eigenvalues --- 0.06049 0.06553 0.06769 0.06860 0.07345 Eigenvalues --- 0.07636 0.07790 0.07916 0.07947 0.08219 Eigenvalues --- 0.08445 0.09066 0.09584 0.09728 0.09822 Eigenvalues --- 0.10147 0.10464 0.10783 0.11089 0.11360 Eigenvalues --- 0.12405 0.14489 0.14912 0.15963 0.15992 Eigenvalues --- 0.15997 0.15999 0.16001 0.16013 0.16039 Eigenvalues --- 0.16136 0.17160 0.17795 0.17834 0.20078 Eigenvalues --- 0.20454 0.22551 0.22950 0.23803 0.24522 Eigenvalues --- 0.24854 0.24999 0.25672 0.26292 0.26663 Eigenvalues --- 0.27037 0.27311 0.27911 0.29238 0.29386 Eigenvalues --- 0.30026 0.30374 0.31730 0.31802 0.31836 Eigenvalues --- 0.31902 0.31943 0.31955 0.32029 0.32047 Eigenvalues --- 0.32052 0.32062 0.32067 0.32097 0.32107 Eigenvalues --- 0.32131 0.32170 0.32355 0.32924 0.33274 Eigenvalues --- 0.33329 0.34323 0.34584 0.34818 0.35446 Eigenvalues --- 0.37253 0.37804 0.39937 0.43303 0.46421 Eigenvalues --- 0.47054 0.49978 0.50849 0.53593 0.55263 Eigenvalues --- 0.56119 0.58800 0.92551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.21150124D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63701 0.30387 0.77758 -1.09686 0.37840 Iteration 1 RMS(Cart)= 0.05652502 RMS(Int)= 0.00287582 Iteration 2 RMS(Cart)= 0.00544503 RMS(Int)= 0.00003042 Iteration 3 RMS(Cart)= 0.00004664 RMS(Int)= 0.00002447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86745 0.00017 -0.00066 0.00015 -0.00051 2.86694 R2 2.94455 -0.00021 -0.00016 0.00117 0.00100 2.94555 R3 2.07712 0.00005 -0.00006 -0.00020 -0.00026 2.07686 R4 2.07263 -0.00005 0.00012 -0.00005 0.00007 2.07270 R5 2.65705 -0.00023 0.00022 0.00060 0.00081 2.65786 R6 2.61269 0.00006 -0.00009 -0.00001 -0.00010 2.61260 R7 2.63452 0.00015 -0.00104 0.00023 -0.00081 2.63371 R8 2.05511 -0.00004 -0.00005 0.00006 0.00001 2.05513 R9 2.66748 -0.00018 0.00069 0.00086 0.00155 2.66903 R10 2.05233 -0.00001 0.00008 -0.00009 -0.00001 2.05232 R11 2.64006 0.00110 0.00079 -0.00042 0.00038 2.64044 R12 2.57367 -0.00010 0.00060 -0.00226 -0.00166 2.57201 R13 2.62624 0.00026 0.00074 0.00054 0.00129 2.62753 R14 2.62416 0.00017 0.00141 0.00101 0.00242 2.62658 R15 2.85299 0.00014 0.00114 -0.00069 0.00046 2.85345 R16 2.91471 -0.00003 -0.00008 0.00026 0.00022 2.91493 R17 2.93242 -0.00008 0.00045 -0.00123 -0.00078 2.93164 R18 2.94076 -0.00093 0.00245 -0.00013 0.00234 2.94311 R19 2.95396 0.00011 -0.00031 0.00001 -0.00030 2.95366 R20 2.89657 -0.00013 0.00022 -0.00020 0.00003 2.89660 R21 2.07896 -0.00011 0.00011 0.00011 0.00022 2.07917 R22 2.07268 0.00004 -0.00023 0.00009 -0.00014 2.07254 R23 2.79052 -0.00005 0.00096 -0.00055 0.00041 2.79093 R24 2.77755 0.00001 0.00025 0.00073 0.00097 2.77853 R25 2.75471 -0.00007 0.00046 -0.00014 0.00031 2.75503 R26 2.07113 0.00003 -0.00008 -0.00011 -0.00019 2.07095 R27 2.07013 0.00002 -0.00012 -0.00005 -0.00017 2.06996 R28 2.91319 0.00002 -0.00032 0.00021 -0.00011 2.91308 R29 2.07285 0.00000 0.00010 -0.00019 -0.00008 2.07276 R30 2.07725 0.00004 -0.00030 0.00017 -0.00013 2.07712 R31 2.07035 0.00005 -0.00014 0.00008 -0.00005 2.07030 R32 2.09027 0.00004 -0.00012 -0.00017 -0.00028 2.08999 R33 2.07113 0.00001 -0.00016 -0.00001 -0.00018 2.07095 R34 2.92331 -0.00085 0.00263 -0.00131 0.00131 2.92462 R35 2.07267 -0.00017 0.00042 -0.00054 -0.00012 2.07255 R36 2.07231 0.00033 -0.00112 0.00067 -0.00045 2.07186 R37 2.87313 -0.00046 0.00038 -0.00012 0.00022 2.87335 R38 2.06705 -0.00012 0.00035 -0.00037 -0.00003 2.06702 R39 2.08009 0.00023 0.00010 0.00022 0.00032 2.08041 R40 2.92359 -0.00002 -0.00065 0.00034 -0.00034 2.92325 R41 2.29459 -0.00174 0.00244 -0.00127 0.00117 2.29576 R42 2.07110 0.00032 -0.00083 0.00057 -0.00026 2.07084 R43 2.73255 0.00034 -0.00346 -0.00118 -0.00465 2.72791 R44 2.70055 0.00022 0.00067 0.00012 0.00079 2.70134 R45 2.06731 0.00056 -0.00218 0.00016 -0.00202 2.06529 R46 2.06351 0.00004 0.00007 -0.00039 -0.00032 2.06320 R47 2.06990 -0.00077 0.00054 0.00024 0.00078 2.07068 A1 2.00212 0.00000 -0.00069 0.00044 -0.00027 2.00185 A2 1.89384 0.00000 0.00062 -0.00013 0.00052 1.89436 A3 1.94970 -0.00005 0.00128 -0.00079 0.00048 1.95017 A4 1.89282 -0.00001 0.00040 0.00039 0.00080 1.89362 A5 1.86908 0.00005 -0.00164 0.00016 -0.00147 1.86761 A6 1.84961 0.00000 0.00006 -0.00009 -0.00004 1.84957 A7 2.19568 -0.00006 -0.00064 0.00023 -0.00040 2.19528 A8 2.06352 0.00006 0.00092 0.00008 0.00100 2.06452 A9 2.02071 0.00000 -0.00036 -0.00031 -0.00068 2.02004 A10 2.10394 0.00014 0.00087 -0.00018 0.00069 2.10463 A11 2.10065 -0.00009 -0.00027 0.00002 -0.00025 2.10040 A12 2.07847 -0.00005 -0.00065 0.00014 -0.00050 2.07797 A13 2.14543 0.00018 0.00028 0.00018 0.00046 2.14589 A14 2.10091 -0.00016 0.00012 -0.00024 -0.00012 2.10078 A15 2.03588 -0.00002 -0.00049 0.00006 -0.00042 2.03545 A16 2.02418 -0.00024 -0.00121 0.00006 -0.00115 2.02304 A17 2.03367 -0.00182 -0.00472 -0.00054 -0.00526 2.02841 A18 2.22508 0.00206 0.00587 0.00075 0.00661 2.23169 A19 2.09874 -0.00016 0.00100 -0.00034 0.00063 2.09937 A20 2.24397 0.00057 0.00149 -0.00010 0.00137 2.24534 A21 1.93954 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D147 3.13199 0.00006 -0.00761 0.06396 0.05634 -3.09486 D148 -1.07108 0.00031 -0.00917 0.06496 0.05580 -1.01528 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.486250 0.001800 NO RMS Displacement 0.058301 0.001200 NO Predicted change in Energy=-1.845557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036912 0.131222 -0.110025 2 6 0 0.091829 -0.077760 1.391627 3 6 0 1.261868 -0.190142 2.164005 4 6 0 1.190663 -0.249362 3.554624 5 6 0 -0.026959 -0.167828 4.265672 6 6 0 -1.183528 -0.074432 3.487239 7 6 0 -1.095454 -0.058283 2.099697 8 6 0 -2.485813 0.039999 1.518934 9 6 0 -2.434264 0.889855 0.232681 10 6 0 -1.401628 0.187929 -0.707510 11 1 0 -1.337956 0.761077 -1.640403 12 7 0 -1.859583 -1.162490 -1.092056 13 6 0 -2.141443 -2.017600 0.070365 14 1 0 -1.186264 -2.295555 0.530109 15 1 0 -2.597267 -2.945673 -0.291228 16 6 0 -3.031951 -1.363086 1.145045 17 1 0 -3.067813 -2.003452 2.034844 18 1 0 -4.063141 -1.253706 0.780563 19 6 0 -2.925521 -1.161222 -2.086663 20 1 0 -3.095487 -2.187922 -2.429062 21 1 0 -3.897808 -0.760596 -1.744120 22 1 0 -2.610582 -0.569222 -2.953462 23 6 0 -2.166028 2.372409 0.514824 24 6 0 -3.213425 2.916345 1.515967 25 6 0 -3.112053 2.177576 2.841069 26 6 0 -3.196329 0.634554 2.770831 27 1 0 -4.246075 0.330932 2.852793 28 8 0 -2.501155 0.072878 3.904444 29 8 0 -2.940904 2.745430 3.901328 30 1 0 -3.087915 3.985731 1.708587 31 1 0 -4.220341 2.765327 1.097272 32 1 0 -1.162311 2.517330 0.932439 33 1 0 -2.215108 2.949042 -0.416381 34 1 0 -3.412829 0.834232 -0.267187 35 8 0 0.067654 -0.178713 5.623384 36 6 0 -1.071530 0.196365 6.401213 37 1 0 -1.905854 -0.493957 6.253556 38 1 0 -0.735438 0.155443 7.439187 39 1 0 -1.403557 1.210532 6.152400 40 1 0 2.097558 -0.315336 4.148485 41 1 0 2.237305 -0.212027 1.683631 42 1 0 0.551865 1.071762 -0.350998 43 1 0 0.577641 -0.655786 -0.649712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517118 0.000000 3 C 2.602884 1.406481 0.000000 4 C 3.860782 2.432168 1.393700 0.000000 5 C 4.386369 2.877908 2.465477 1.412388 0.000000 6 C 3.804218 2.453189 2.782858 2.381580 1.397258 7 C 2.490188 1.382527 2.361882 2.716552 2.417670 8 C 3.004325 2.583468 3.809750 4.212391 3.692387 9 C 2.607620 2.942886 4.307876 5.047099 4.814439 10 C 1.558717 2.589861 3.934812 5.007692 5.171926 11 H 2.151519 3.455595 4.705042 5.865424 6.120726 12 N 2.496951 3.339660 4.614201 5.632889 5.749184 13 C 3.065160 3.239786 4.393798 5.135139 5.049089 14 H 2.791984 2.700805 3.618802 4.357106 4.452599 15 H 4.054505 4.276466 5.339854 6.033994 5.923533 16 C 3.636767 3.386867 4.566285 4.987677 4.494100 17 H 4.335506 3.755710 4.695840 4.849864 4.194389 18 H 4.418326 4.361195 5.603642 6.025494 5.442047 19 C 3.788603 4.730411 6.045279 7.042625 7.052705 20 H 4.535227 5.404575 6.638820 7.611412 7.636498 21 H 4.352887 5.120193 6.497778 7.364141 7.173036 22 H 3.947782 5.140463 6.428689 7.543670 7.678028 23 C 3.204107 3.445291 4.586604 5.232728 5.009719 24 C 4.578805 4.461483 5.486207 5.794292 5.217908 25 C 4.776244 4.177593 5.019531 4.991248 4.128948 26 C 4.359647 3.636149 4.574263 4.543274 3.594895 27 H 5.211731 4.595589 5.575247 5.512479 4.477267 28 O 4.749858 3.613932 4.154353 3.722328 2.511985 29 O 5.638477 4.844220 5.412870 5.114570 4.136531 30 H 5.284802 5.169448 6.046977 6.296832 5.758488 31 H 5.149784 5.173451 6.318808 6.663775 6.018854 32 H 2.866772 2.918598 3.837161 4.479612 4.428265 33 H 3.620160 4.213357 5.348105 6.131716 6.035271 34 H 3.524150 3.983217 5.367758 6.080506 5.745872 35 O 5.741862 4.233030 3.659724 2.354975 1.361048 36 C 6.605233 5.150194 4.852635 3.663230 2.405057 37 H 6.682840 5.272790 5.181814 4.114909 2.754685 38 H 7.588657 6.108334 5.651213 4.354718 3.267667 39 H 6.515968 5.153721 4.997367 3.950913 2.711944 40 H 4.751904 3.417552 2.156899 1.086040 2.132853 41 H 2.859502 2.169415 1.087527 2.144170 3.434498 42 H 1.099028 2.137703 2.902024 4.172207 4.815107 43 H 1.096828 2.176509 2.932915 4.268186 4.976408 6 7 8 9 10 6 C 0.000000 7 C 1.390428 0.000000 8 C 2.362894 1.509981 0.000000 9 C 3.617504 2.485382 1.542516 0.000000 10 C 4.208601 2.834568 2.480805 1.563009 0.000000 11 H 5.197560 3.836470 3.437868 2.174148 1.096741 12 N 4.755088 3.462724 2.942008 2.509443 1.476899 13 C 4.045804 3.008522 2.539814 2.926667 2.452911 14 H 3.698380 2.734454 2.849810 3.434065 2.783124 15 H 4.951716 4.038438 3.493329 3.874574 3.379690 16 C 3.250103 2.522676 1.551357 2.503074 2.914715 17 H 3.062858 2.770936 2.186454 3.467045 3.885722 18 H 4.124191 3.460682 2.169523 2.747411 3.372881 19 C 5.940036 4.700131 3.825781 3.134901 2.458561 20 H 6.566966 5.389356 4.574058 4.122476 3.387856 21 H 5.933402 4.808468 3.644476 2.962042 2.864468 22 H 6.615431 5.300103 4.515423 3.508775 2.660667 23 C 3.973360 3.092930 2.559420 1.532815 2.617319 24 C 4.117177 3.697967 2.966950 2.522019 3.958625 25 C 3.034516 3.100866 2.590261 2.986857 4.413238 26 C 2.251060 2.311736 1.557426 2.662354 3.939453 27 H 3.153734 3.262676 2.227632 3.234198 4.559285 28 O 1.389928 2.291355 2.385786 3.762149 4.742607 29 O 3.348352 3.809510 3.633492 4.142320 5.491044 30 H 4.824439 4.525143 3.995910 3.491419 4.806703 31 H 4.795666 4.329267 3.257882 2.730382 4.224377 32 H 3.639324 2.828559 2.869285 2.180872 2.858814 33 H 5.044185 4.077779 3.504462 2.170153 2.893138 34 H 4.459952 3.430590 2.163421 1.100250 2.157897 35 O 2.477790 3.712639 4.838857 6.038303 6.509488 36 C 2.928672 4.309113 5.085400 6.355215 7.116388 37 H 2.889683 4.254539 4.799803 6.200410 7.012536 38 H 3.983908 5.355879 6.174669 7.440369 8.173955 39 H 2.966922 4.257842 4.900044 6.017330 6.935711 40 H 3.355712 3.802490 5.296045 6.109289 6.006519 41 H 3.869629 3.362146 4.732703 5.014275 4.372568 42 H 4.365480 3.161735 3.713309 3.048071 2.173568 43 H 4.533657 3.273455 3.817314 3.498456 2.152371 11 12 13 14 15 11 H 0.000000 12 N 2.067097 0.000000 13 C 3.360560 1.470333 0.000000 14 H 3.751951 2.090124 1.095898 0.000000 15 H 4.140789 2.089317 1.095374 1.757321 0.000000 16 C 3.891068 2.533635 1.541535 2.157361 2.180920 17 H 4.913499 3.456088 2.171990 2.426887 2.553391 18 H 4.164981 2.893215 2.186513 3.069951 2.481990 19 C 2.532735 1.457898 2.449679 3.340542 2.552567 20 H 3.522428 2.089630 2.680736 3.523267 2.322228 21 H 2.979780 2.177399 2.820856 3.857549 2.928627 22 H 2.261283 2.093036 3.385472 4.140553 3.568639 23 C 2.815510 3.895059 4.412519 4.769702 5.396080 24 C 4.257374 5.027083 5.251925 5.678486 6.165132 25 C 5.023692 5.309821 5.120389 5.390557 6.026937 26 C 4.788376 4.465216 3.929278 4.200802 4.749011 27 H 5.369449 4.846389 4.205589 4.653572 4.831104 28 O 5.707186 5.186787 4.381741 4.327187 5.169579 29 O 6.100645 6.432338 6.164565 6.313114 7.077023 30 H 4.967543 5.988036 6.294407 6.667806 7.230792 31 H 4.451969 5.078788 5.315331 5.927886 6.097362 32 H 3.120063 4.257446 4.718841 4.829732 5.779348 33 H 2.656090 4.181821 4.990980 5.427722 5.908415 34 H 2.489211 2.660804 3.140590 3.922861 3.866963 35 O 7.457985 7.055437 6.252810 5.656392 7.052695 36 C 8.065821 7.656148 6.791612 6.379082 7.549108 37 H 8.013252 7.376117 6.372507 6.043295 7.023045 38 H 9.119691 8.705329 7.810154 7.344794 8.534790 39 H 7.806029 7.636841 6.925061 6.629481 7.760111 40 H 6.817085 6.621171 6.123553 5.272324 6.976468 41 H 4.977813 5.039078 5.003614 4.170434 5.894571 42 H 2.308791 3.369886 4.120147 3.890536 5.104938 43 H 2.580403 2.528335 3.125135 2.681824 3.930920 16 17 18 19 20 16 C 0.000000 17 H 1.096858 0.000000 18 H 1.099165 1.768055 0.000000 19 C 3.239755 4.209088 3.086052 0.000000 20 H 3.668601 4.467802 3.480059 1.095554 0.000000 21 H 3.075707 4.063761 2.577696 1.105974 1.774859 22 H 4.195895 5.210497 4.064651 1.095898 1.769271 23 C 3.885991 4.719305 4.101020 4.453213 5.506994 24 C 4.299308 4.949226 4.318815 5.448704 6.452186 25 C 3.926730 4.258281 4.113873 5.955242 6.843401 26 C 2.580846 2.741764 2.877161 5.185884 5.917384 27 H 2.694475 2.739834 2.615086 5.326218 5.963763 28 O 3.155633 2.850904 3.736075 6.131594 6.751129 29 O 4.948261 5.104091 5.195351 7.149699 8.027185 30 H 5.378713 5.998097 5.409621 6.396985 7.431971 31 H 4.296318 4.994859 4.034557 5.218409 6.183446 32 H 4.312585 5.028291 4.760105 5.075001 6.097234 33 H 4.658297 5.591316 4.744575 4.493195 5.586981 34 H 2.639636 3.670264 2.424907 2.744048 3.729320 35 O 5.573671 5.102787 6.455384 8.328820 8.881681 36 C 5.822580 5.281052 6.530249 8.793427 9.367763 37 H 5.302864 4.628850 5.931674 8.428773 8.925951 38 H 6.869944 6.269587 7.576053 9.862651 10.413622 39 H 5.860783 5.482126 6.480933 8.707683 9.383689 40 H 6.035751 5.830803 7.083618 8.051330 8.587108 41 H 5.420339 5.610421 6.449515 6.463038 7.018339 42 H 4.583707 5.315191 5.290229 4.482295 5.314798 43 H 4.092748 4.723598 4.892858 3.820005 4.359518 21 22 23 24 25 21 H 0.000000 22 H 1.776536 0.000000 23 C 4.232920 4.569445 0.000000 24 C 4.961496 5.699859 1.547642 0.000000 25 C 5.502202 6.432182 2.518797 1.520510 0.000000 26 C 4.777374 5.878751 3.028404 2.604141 1.546918 27 H 4.737545 6.098992 3.736351 3.088338 2.167081 28 O 5.878060 6.888769 4.109705 3.781198 2.435922 29 O 6.714087 7.621297 3.493993 2.406954 1.214865 30 H 5.924925 6.535300 2.208564 1.093820 2.133664 31 H 4.539788 5.488077 2.171136 1.100904 2.148158 32 H 5.039019 5.169577 1.096747 2.169513 2.749508 33 H 4.284365 4.355613 1.096384 2.175242 3.465639 34 H 2.227109 3.135180 2.128859 2.748562 3.399455 35 O 8.387108 8.993761 6.131472 6.100470 4.837759 36 C 8.674680 9.511296 6.370453 5.987624 4.556705 37 H 8.246320 9.234256 6.420030 5.982027 4.498563 38 H 9.755657 10.585295 7.410016 6.989101 5.556978 39 H 8.512442 9.356343 5.806341 5.261363 3.849551 40 H 8.418162 8.524594 6.213344 6.751330 5.921486 41 H 7.049114 6.718052 5.237820 6.286913 5.972059 42 H 5.009782 4.412111 3.135008 4.589712 4.983614 43 H 4.608509 3.934403 4.248980 5.641141 5.816127 26 27 28 29 30 26 C 0.000000 27 H 1.095842 0.000000 28 O 1.443546 2.053608 0.000000 29 O 2.408124 2.938145 2.708491 0.000000 30 H 3.517173 4.001012 4.525096 2.523504 0.000000 31 H 2.896480 3.001466 4.252658 3.082221 1.773550 32 H 3.325923 4.240011 4.074391 3.468389 2.542943 33 H 4.059307 4.654764 5.198430 4.383018 2.520319 34 H 3.052261 3.268315 4.337432 4.609979 3.733791 35 O 4.410447 5.152103 3.101101 4.535142 6.528847 36 C 4.229238 4.763101 2.879745 4.030102 6.359705 37 H 3.881782 4.209782 2.488777 4.134964 6.490116 38 H 5.298969 5.778441 3.952086 4.908010 7.283202 39 H 3.870502 4.443086 2.748142 3.128366 5.503296 40 H 5.552068 6.506777 4.621517 5.900463 7.165292 41 H 5.605629 6.610291 5.240818 6.362277 6.780837 42 H 4.897543 5.816642 5.331743 5.751771 5.097166 43 H 5.254326 6.042299 5.545293 6.682843 6.367225 31 32 33 34 35 31 H 0.000000 32 H 3.072494 0.000000 33 H 2.519098 1.764674 0.000000 34 H 2.498590 3.055610 2.434998 0.000000 35 O 6.894923 5.548551 7.174442 6.916548 0.000000 36 C 6.681794 5.941599 7.440739 7.096204 1.429490 37 H 6.524342 6.159138 7.512519 6.823133 2.095526 38 H 7.692589 6.935308 8.467796 8.186414 2.013395 39 H 5.992160 5.386456 6.843239 6.737201 2.091488 40 H 7.662652 5.384579 7.077659 7.154301 2.512867 41 H 7.135099 4.423920 5.850332 6.068307 4.497793 42 H 5.266839 2.583656 3.344338 3.972687 6.123021 43 H 6.146267 3.949595 4.566035 4.276719 6.311847 36 37 38 39 40 36 C 0.000000 37 H 1.092906 0.000000 38 H 1.091798 1.788104 0.000000 39 H 1.095758 1.779836 1.793158 0.000000 40 H 3.921700 4.526647 4.367633 4.312975 0.000000 41 H 5.776742 6.174906 6.488348 5.937124 2.470973 42 H 6.999577 7.218864 7.948822 6.792431 4.955659 43 H 7.291191 7.338191 8.234838 7.326460 5.044675 41 42 43 41 H 0.000000 42 H 2.937437 0.000000 43 H 2.897567 1.753373 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.608750 -1.499344 1.443435 2 6 0 0.181660 -1.544315 0.930563 3 6 0 -0.819577 -2.432934 1.361924 4 6 0 -2.131639 -2.295159 0.912580 5 6 0 -2.541291 -1.260004 0.043396 6 6 0 -1.534688 -0.394424 -0.392326 7 6 0 -0.223408 -0.572644 0.034372 8 6 0 0.647277 0.490082 -0.592178 9 6 0 1.750971 0.889879 0.408511 10 6 0 2.512742 -0.428708 0.760693 11 1 0 3.313220 -0.186676 1.470269 12 7 0 3.182331 -0.993842 -0.428215 13 6 0 2.252500 -1.234020 -1.541593 14 1 0 1.625888 -2.095447 -1.284117 15 1 0 2.839357 -1.524419 -2.419722 16 6 0 1.334812 -0.041724 -1.877164 17 1 0 0.578822 -0.352213 -2.608718 18 1 0 1.911668 0.776004 -2.331831 19 6 0 4.388662 -0.275585 -0.821077 20 1 0 4.904039 -0.844241 -1.602906 21 1 0 4.230343 0.749091 -1.205981 22 1 0 5.063944 -0.205251 0.039179 23 6 0 1.205545 1.675100 1.606618 24 6 0 0.411132 2.907585 1.111556 25 6 0 -0.781624 2.467872 0.277327 26 6 0 -0.474513 1.523105 -0.908444 27 1 0 -0.263768 2.125908 -1.798997 28 8 0 -1.647689 0.733102 -1.197196 29 8 0 -1.922204 2.800821 0.530548 30 1 0 0.044132 3.524350 1.936997 31 1 0 1.071516 3.533070 0.491354 32 1 0 0.547818 1.047975 2.220590 33 1 0 2.030359 2.004697 2.249350 34 1 0 2.469170 1.548766 -0.101987 35 8 0 -3.867502 -1.218963 -0.259806 36 6 0 -4.401589 -0.046503 -0.879103 37 1 0 -3.965507 0.122217 -1.866934 38 1 0 -5.472724 -0.235498 -0.973821 39 1 0 -4.228891 0.841066 -0.260167 40 1 0 -2.906083 -2.970622 1.263960 41 1 0 -0.583410 -3.226126 2.067463 42 1 0 1.585664 -1.298568 2.523721 43 1 0 2.112938 -2.466423 1.326886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4808578 0.2684631 0.2204889 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1979.7497823764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.07D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004541 0.002344 -0.003682 Ang= -0.72 deg. 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) = -978.949509456 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000497263 -0.000144945 -0.000475969 2 6 0.000255732 -0.000077016 0.000584078 3 6 0.000000855 -0.000079277 -0.000466728 4 6 -0.000441080 0.000152292 0.000408506 5 6 0.000847940 0.000661890 -0.000258779 6 6 -0.000865000 0.000185666 0.000061195 7 6 0.000118818 0.000005629 -0.000029728 8 6 -0.000281030 0.000241471 0.001023037 9 6 -0.000045059 0.000486227 -0.000362324 10 6 0.000397238 -0.000394097 -0.000121009 11 1 -0.000022325 0.000124684 -0.000002665 12 7 -0.000320759 -0.000086514 0.000162376 13 6 0.000204172 0.000337160 -0.000247574 14 1 0.000015150 -0.000130119 0.000005324 15 1 -0.000089800 -0.000067195 0.000071525 16 6 0.000098316 -0.000032874 0.000409225 17 1 -0.000038391 -0.000058367 -0.000032218 18 1 -0.000070229 -0.000078023 0.000004421 19 6 0.000263028 -0.000026519 0.000182348 20 1 -0.000074739 -0.000085258 -0.000028619 21 1 -0.000092691 0.000021517 -0.000041908 22 1 -0.000016413 -0.000021728 -0.000056347 23 6 -0.001008296 -0.000265714 0.001836543 24 6 0.000084758 -0.000810229 -0.000789441 25 6 0.001294761 0.001784202 0.002287100 26 6 -0.000049126 0.000379777 -0.002774594 27 1 -0.000452031 0.000019893 0.000004466 28 8 0.001431788 -0.000607568 0.001507035 29 8 -0.000461440 -0.000831903 -0.002341380 30 1 0.000108062 -0.000205073 0.000472356 31 1 -0.000018081 -0.000209675 -0.000214462 32 1 -0.000076834 0.000241328 -0.000343909 33 1 0.000244937 0.000269240 -0.000375204 34 1 0.000103576 0.000025437 0.000242924 35 8 -0.000104595 -0.001496485 0.000156637 36 6 0.000142347 0.001715574 -0.000552057 37 1 -0.000333084 -0.000823020 0.000007317 38 1 -0.000047549 0.000224128 0.000120507 39 1 -0.000220727 -0.000475594 -0.000083316 40 1 -0.000030417 -0.000050593 -0.000045770 41 1 -0.000035201 0.000045427 -0.000056262 42 1 0.000008513 0.000100459 0.000006919 43 1 0.000072171 0.000035786 0.000146428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774594 RMS 0.000614694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002494054 RMS 0.000329065 Search for a local minimum. Step number 15 out of a maximum of 258 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 12 13 14 15 DE= -1.01D-04 DEPred=-1.85D-04 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.6929D+00 9.1732D-01 Trust test= 5.47D-01 RLast= 3.06D-01 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00242 0.00314 0.00538 0.00599 0.00778 Eigenvalues --- 0.00922 0.01223 0.01275 0.01609 0.01764 Eigenvalues --- 0.01898 0.02134 0.02392 0.02442 0.02543 Eigenvalues --- 0.02636 0.02780 0.02799 0.02815 0.02836 Eigenvalues --- 0.03280 0.03531 0.03973 0.04031 0.04218 Eigenvalues --- 0.04237 0.04526 0.04643 0.04839 0.04971 Eigenvalues --- 0.05017 0.05426 0.05619 0.05799 0.05854 Eigenvalues --- 0.06050 0.06552 0.06787 0.06864 0.07334 Eigenvalues --- 0.07637 0.07787 0.07911 0.07950 0.08225 Eigenvalues --- 0.08446 0.08978 0.09582 0.09711 0.09821 Eigenvalues --- 0.10143 0.10460 0.10823 0.11086 0.11355 Eigenvalues --- 0.12397 0.14467 0.14912 0.15961 0.15993 Eigenvalues --- 0.15998 0.15999 0.16008 0.16025 0.16038 Eigenvalues --- 0.16193 0.17141 0.17638 0.17784 0.20028 Eigenvalues --- 0.20388 0.22550 0.22947 0.23802 0.24526 Eigenvalues --- 0.24854 0.25010 0.25691 0.26298 0.26647 Eigenvalues --- 0.26994 0.27313 0.27915 0.29235 0.29381 Eigenvalues --- 0.29871 0.30371 0.31724 0.31801 0.31894 Eigenvalues --- 0.31938 0.31948 0.31992 0.32032 0.32048 Eigenvalues --- 0.32060 0.32063 0.32096 0.32103 0.32128 Eigenvalues --- 0.32140 0.32246 0.32374 0.33154 0.33273 Eigenvalues --- 0.33329 0.34335 0.34548 0.34825 0.35450 Eigenvalues --- 0.37255 0.37969 0.41466 0.43318 0.46534 Eigenvalues --- 0.47379 0.50010 0.50831 0.53709 0.55254 Eigenvalues --- 0.56099 0.59814 0.91889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.25904002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31237 -1.71940 1.22698 -0.12100 0.30105 Iteration 1 RMS(Cart)= 0.06061676 RMS(Int)= 0.00287966 Iteration 2 RMS(Cart)= 0.00475458 RMS(Int)= 0.00002701 Iteration 3 RMS(Cart)= 0.00002743 RMS(Int)= 0.00002444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86694 0.00031 0.00126 0.00006 0.00131 2.86824 R2 2.94555 -0.00018 -0.00156 0.00010 -0.00146 2.94409 R3 2.07686 0.00010 0.00038 -0.00003 0.00035 2.07721 R4 2.07270 -0.00007 -0.00028 -0.00001 -0.00029 2.07241 R5 2.65786 -0.00006 -0.00077 0.00008 -0.00068 2.65719 R6 2.61260 -0.00012 0.00017 -0.00010 0.00009 2.61269 R7 2.63371 0.00046 0.00152 0.00035 0.00185 2.63556 R8 2.05513 -0.00001 -0.00005 -0.00001 -0.00006 2.05507 R9 2.66903 -0.00035 -0.00142 -0.00016 -0.00161 2.66742 R10 2.05232 -0.00005 -0.00010 -0.00002 -0.00012 2.05219 R11 2.64044 -0.00055 0.00017 0.00002 0.00018 2.64062 R12 2.57201 -0.00038 0.00080 0.00077 0.00157 2.57358 R13 2.62753 -0.00038 -0.00100 -0.00015 -0.00114 2.62639 R14 2.62658 -0.00083 -0.00242 -0.00049 -0.00293 2.62365 R15 2.85345 -0.00006 -0.00086 0.00002 -0.00082 2.85263 R16 2.91493 -0.00001 0.00012 0.00031 0.00044 2.91537 R17 2.93164 -0.00001 0.00073 -0.00025 0.00048 2.93212 R18 2.94311 -0.00103 -0.00511 -0.00069 -0.00576 2.93735 R19 2.95366 0.00024 0.00094 -0.00006 0.00087 2.95453 R20 2.89660 -0.00019 -0.00046 0.00001 -0.00046 2.89614 R21 2.07917 -0.00021 -0.00055 -0.00010 -0.00065 2.07852 R22 2.07254 0.00007 0.00019 0.00002 0.00020 2.07275 R23 2.79093 0.00007 -0.00058 0.00024 -0.00034 2.79060 R24 2.77853 -0.00014 -0.00125 0.00013 -0.00112 2.77741 R25 2.75503 -0.00009 -0.00072 0.00000 -0.00072 2.75431 R26 2.07095 0.00005 0.00017 0.00010 0.00027 2.07122 R27 2.06996 0.00007 0.00017 0.00000 0.00018 2.07013 R28 2.91308 0.00003 0.00050 0.00000 0.00050 2.91358 R29 2.07276 0.00000 -0.00003 0.00004 0.00001 2.07277 R30 2.07712 0.00006 0.00023 -0.00004 0.00019 2.07731 R31 2.07030 0.00009 0.00011 0.00006 0.00017 2.07047 R32 2.08999 0.00008 0.00050 -0.00003 0.00047 2.09045 R33 2.07095 0.00004 0.00020 -0.00003 0.00017 2.07111 R34 2.92462 -0.00121 -0.00350 -0.00104 -0.00455 2.92007 R35 2.07255 -0.00017 -0.00018 -0.00009 -0.00027 2.07228 R36 2.07186 0.00044 0.00125 0.00025 0.00150 2.07337 R37 2.87335 -0.00074 -0.00145 0.00033 -0.00111 2.87224 R38 2.06702 -0.00011 -0.00025 0.00003 -0.00023 2.06680 R39 2.08041 0.00013 0.00031 0.00004 0.00035 2.08075 R40 2.92325 0.00020 0.00024 0.00007 0.00032 2.92357 R41 2.29576 -0.00249 -0.00312 -0.00050 -0.00363 2.29213 R42 2.07084 0.00043 0.00094 0.00020 0.00114 2.07198 R43 2.72791 0.00143 0.00669 0.00097 0.00765 2.73556 R44 2.70134 0.00024 -0.00066 0.00074 0.00008 2.70142 R45 2.06529 0.00079 0.00325 0.00181 0.00506 2.07035 R46 2.06320 0.00009 0.00026 0.00007 0.00033 2.06353 R47 2.07068 -0.00038 -0.00180 -0.00179 -0.00359 2.06709 A1 2.00185 0.00008 0.00025 0.00016 0.00045 2.00230 A2 1.89436 0.00000 -0.00096 0.00019 -0.00078 1.89358 A3 1.95017 -0.00016 -0.00095 -0.00037 -0.00133 1.94885 A4 1.89362 -0.00003 -0.00122 0.00029 -0.00095 1.89267 A5 1.86761 0.00009 0.00264 -0.00023 0.00240 1.87001 A6 1.84957 0.00001 0.00023 -0.00003 0.00020 1.84977 A7 2.19528 0.00015 0.00112 0.00016 0.00123 2.19651 A8 2.06452 -0.00021 -0.00145 -0.00036 -0.00179 2.06273 A9 2.02004 0.00006 0.00047 0.00023 0.00073 2.02077 A10 2.10463 -0.00014 -0.00086 0.00000 -0.00084 2.10378 A11 2.10040 0.00000 0.00010 -0.00012 -0.00002 2.10037 A12 2.07797 0.00014 0.00083 0.00015 0.00098 2.07894 A13 2.14589 -0.00022 -0.00029 -0.00009 -0.00040 2.14550 A14 2.10078 0.00009 -0.00005 0.00002 -0.00002 2.10076 A15 2.03545 0.00013 0.00051 0.00012 0.00064 2.03610 A16 2.02304 0.00023 0.00123 -0.00022 0.00108 2.02412 A17 2.02841 0.00148 0.00420 0.00190 0.00619 2.03460 A18 2.23169 -0.00172 -0.00584 -0.00165 -0.00741 2.22428 A19 2.09937 0.00012 -0.00130 0.00060 -0.00067 2.09870 A20 2.24534 -0.00053 -0.00086 -0.00061 -0.00148 2.24386 A21 1.93730 0.00041 0.00238 0.00000 0.00242 1.93972 A22 2.17163 -0.00005 0.00044 -0.00049 -0.00005 2.17157 A23 2.20766 0.00017 0.00080 0.00044 0.00126 2.20892 A24 1.90313 -0.00012 -0.00112 0.00007 -0.00103 1.90210 A25 1.90266 0.00004 0.00137 0.00035 0.00171 1.90438 A26 1.93690 -0.00014 -0.00310 -0.00034 -0.00345 1.93345 A27 1.70697 0.00015 0.00173 0.00006 0.00181 1.70878 A28 1.88504 0.00012 0.00054 -0.00018 0.00036 1.88539 A29 2.06599 -0.00024 -0.00071 -0.00002 -0.00072 2.06527 A30 1.95885 0.00006 -0.00004 0.00014 0.00009 1.95894 A31 1.85068 -0.00011 -0.00015 -0.00007 -0.00021 1.85047 A32 1.96627 0.00000 -0.00127 0.00045 -0.00079 1.96548 A33 1.89786 -0.00002 -0.00144 -0.00048 -0.00193 1.89594 A34 2.01470 0.00020 0.00259 0.00042 0.00298 2.01768 A35 1.86671 0.00004 0.00075 -0.00024 0.00051 1.86722 A36 1.86311 -0.00012 -0.00061 -0.00017 -0.00077 1.86233 A37 1.97740 -0.00001 -0.00099 0.00032 -0.00066 1.97675 A38 1.86658 0.00003 -0.00008 -0.00010 -0.00019 1.86639 A39 1.93126 -0.00001 0.00214 -0.00023 0.00192 1.93318 A40 1.89160 -0.00007 -0.00093 0.00001 -0.00092 1.89068 A41 1.94163 0.00001 -0.00073 -0.00026 -0.00099 1.94063 A42 1.84873 0.00006 0.00063 0.00027 0.00090 1.84963 A43 1.96640 -0.00002 0.00182 -0.00008 0.00174 1.96814 A44 1.98619 0.00001 0.00012 -0.00003 0.00011 1.98630 A45 1.98198 0.00005 0.00194 -0.00030 0.00163 1.98362 A46 1.88818 -0.00001 0.00084 0.00024 0.00108 1.88926 A47 1.88761 0.00004 0.00008 -0.00016 -0.00007 1.88754 A48 1.99870 0.00006 0.00094 0.00016 0.00110 1.99981 A49 1.86115 -0.00002 -0.00090 -0.00019 -0.00109 1.86006 A50 1.89518 0.00004 0.00055 0.00015 0.00072 1.89590 A51 1.92781 -0.00011 -0.00162 -0.00022 -0.00184 1.92597 A52 1.92694 -0.00006 0.00034 -0.00031 0.00004 1.92698 A53 1.92199 0.00007 0.00057 0.00023 0.00079 1.92278 A54 1.89672 0.00006 0.00021 0.00014 0.00034 1.89706 A55 1.91405 0.00003 -0.00012 -0.00010 -0.00023 1.91382 A56 1.93160 -0.00006 -0.00084 0.00012 -0.00072 1.93088 A57 1.87174 -0.00004 -0.00017 -0.00005 -0.00022 1.87152 A58 1.90269 0.00005 0.00041 -0.00013 0.00028 1.90297 A59 2.01727 0.00008 0.00073 0.00001 0.00075 2.01802 A60 1.90705 0.00002 0.00024 0.00002 0.00025 1.90730 A61 1.87537 -0.00007 -0.00050 0.00002 -0.00048 1.87489 A62 1.87930 -0.00004 -0.00036 0.00005 -0.00031 1.87899 A63 1.87752 -0.00006 -0.00061 0.00003 -0.00058 1.87693 A64 1.91833 -0.00002 -0.00115 0.00008 -0.00102 1.91730 A65 1.93697 0.00017 0.00140 0.00010 0.00149 1.93846 A66 1.92253 -0.00006 -0.00024 -0.00003 -0.00029 1.92224 A67 1.90351 0.00004 0.00151 0.00030 0.00181 1.90531 A68 1.91164 0.00004 0.00147 0.00011 0.00156 1.91320 A69 1.87013 -0.00018 -0.00298 -0.00057 -0.00354 1.86659 A70 1.92609 0.00015 -0.00231 0.00021 -0.00197 1.92412 A71 1.96045 0.00013 0.00177 0.00051 0.00228 1.96273 A72 1.90155 -0.00012 -0.00011 0.00011 -0.00004 1.90151 A73 1.89009 -0.00048 -0.00337 -0.00077 -0.00417 1.88592 A74 1.90262 0.00017 0.00188 -0.00012 0.00173 1.90435 A75 1.88182 0.00016 0.00224 0.00003 0.00228 1.88410 A76 2.02800 -0.00035 -0.00428 -0.00095 -0.00512 2.02288 A77 2.14464 -0.00023 0.00127 0.00036 0.00155 2.14619 A78 2.11011 0.00059 0.00322 0.00062 0.00376 2.11387 A79 1.97408 0.00022 0.00195 0.00025 0.00227 1.97635 A80 1.97292 0.00002 0.00070 0.00049 0.00118 1.97410 A81 1.83693 -0.00012 0.00047 -0.00007 0.00041 1.83734 A82 1.90198 -0.00015 -0.00181 -0.00080 -0.00264 1.89934 A83 1.90310 0.00003 -0.00027 0.00011 -0.00021 1.90289 A84 1.87002 0.00000 -0.00115 0.00004 -0.00111 1.86891 A85 1.83594 -0.00040 -0.00049 0.00039 -0.00001 1.83593 A86 2.07750 -0.00239 -0.00640 -0.00184 -0.00824 2.06927 A87 1.94886 -0.00056 -0.00475 -0.00224 -0.00699 1.94187 A88 1.83605 0.00026 0.00219 0.00063 0.00282 1.83887 A89 1.93989 0.00034 0.00281 0.00173 0.00454 1.94442 A90 1.91747 -0.00007 -0.00305 -0.00005 -0.00310 1.91437 A91 1.89928 0.00003 0.00283 0.00019 0.00302 1.90230 A92 1.92180 0.00001 -0.00019 -0.00026 -0.00044 1.92136 D1 3.11885 -0.00002 -0.01124 -0.00036 -0.01159 3.10726 D2 -0.11466 -0.00001 -0.00922 0.00009 -0.00912 -0.12378 D3 -1.04372 -0.00001 -0.01336 0.00026 -0.01310 -1.05682 D4 2.00595 0.00000 -0.01134 0.00071 -0.01062 1.99533 D5 0.98954 -0.00008 -0.01420 0.00012 -0.01409 0.97545 D6 -2.24397 -0.00007 -0.01218 0.00058 -0.01161 -2.25558 D7 0.62876 0.00009 0.00779 0.00013 0.00792 0.63668 D8 2.71178 0.00001 0.00600 0.00026 0.00626 2.71805 D9 -1.56564 0.00010 0.00781 0.00041 0.00822 -1.55743 D10 -1.49225 0.00005 0.00976 -0.00044 0.00933 -1.48293 D11 0.59077 -0.00002 0.00798 -0.00030 0.00767 0.59844 D12 2.59653 0.00006 0.00979 -0.00016 0.00962 2.60615 D13 2.80233 0.00001 0.00877 -0.00043 0.00835 2.81068 D14 -1.39783 -0.00007 0.00698 -0.00029 0.00669 -1.39114 D15 0.60793 0.00002 0.00879 -0.00014 0.00865 0.61658 D16 3.03092 0.00009 0.00778 0.00256 0.01034 3.04126 D17 -0.08928 0.00005 0.00227 0.00066 0.00292 -0.08635 D18 -0.02082 0.00010 0.00589 0.00214 0.00804 -0.01278 D19 -3.14102 0.00005 0.00038 0.00025 0.00062 -3.14040 D20 -3.00056 -0.00013 -0.00018 -0.00131 -0.00149 -3.00205 D21 0.09417 -0.00007 0.00466 -0.00063 0.00402 0.09819 D22 0.05827 -0.00011 0.00168 -0.00090 0.00078 0.05905 D23 -3.13018 -0.00006 0.00652 -0.00022 0.00629 -3.12389 D24 -0.02876 0.00003 -0.00407 -0.00113 -0.00521 -0.03397 D25 -3.11935 -0.00010 -0.00861 -0.00242 -0.01106 -3.13041 D26 3.09171 0.00008 0.00137 0.00074 0.00211 3.09382 D27 0.00112 -0.00006 -0.00317 -0.00056 -0.00375 -0.00263 D28 0.04196 -0.00014 -0.00525 -0.00125 -0.00648 0.03547 D29 -3.09069 -0.00018 0.00787 -0.00427 0.00348 -3.08721 D30 3.13432 -0.00001 -0.00088 0.00000 -0.00085 3.13347 D31 0.00167 -0.00005 0.01224 -0.00303 0.00912 0.01079 D32 -0.00614 0.00012 0.01246 0.00250 0.01496 0.00882 D33 -3.09085 0.00002 0.00529 0.00276 0.00803 -3.08282 D34 3.12529 0.00018 -0.00206 0.00595 0.00382 3.12912 D35 0.04058 0.00009 -0.00922 0.00622 -0.00311 0.03747 D36 2.90048 0.00043 0.19590 -0.01629 0.17960 3.08008 D37 -0.23092 0.00037 0.21055 -0.01975 0.19082 -0.04011 D38 -0.04564 0.00000 -0.01130 -0.00150 -0.01281 -0.05845 D39 3.13580 -0.00006 -0.01544 -0.00210 -0.01754 3.11826 D40 3.04837 0.00005 -0.00535 -0.00175 -0.00710 3.04127 D41 -0.05337 0.00000 -0.00950 -0.00234 -0.01183 -0.06520 D42 2.75639 0.00019 0.01814 0.00217 0.02030 2.77669 D43 -0.33259 0.00010 0.01156 0.00240 0.01395 -0.31864 D44 -0.56552 0.00002 0.00134 0.00099 0.00236 -0.56316 D45 1.50850 0.00011 0.00098 0.00078 0.00179 1.51029 D46 -2.72413 0.00020 0.00070 0.00085 0.00158 -2.72255 D47 2.53518 0.00007 0.00558 0.00157 0.00718 2.54236 D48 -1.67398 0.00016 0.00522 0.00136 0.00661 -1.66737 D49 0.37657 0.00025 0.00494 0.00143 0.00640 0.38297 D50 0.99310 -0.00004 -0.00300 -0.00103 -0.00403 0.98906 D51 -1.22649 -0.00021 -0.00534 -0.00182 -0.00715 -1.23364 D52 2.99504 -0.00005 -0.00288 -0.00157 -0.00445 2.99059 D53 -1.11304 0.00004 -0.00037 -0.00071 -0.00108 -1.11412 D54 2.95055 -0.00014 -0.00272 -0.00150 -0.00420 2.94636 D55 0.88891 0.00003 -0.00026 -0.00125 -0.00150 0.88740 D56 2.92073 0.00005 -0.00023 -0.00072 -0.00093 2.91979 D57 0.70113 -0.00013 -0.00257 -0.00151 -0.00405 0.69708 D58 -1.36051 0.00004 -0.00011 -0.00125 -0.00136 -1.36187 D59 -1.07514 -0.00005 -0.00226 0.00037 -0.00189 -1.07703 D60 1.04101 -0.00001 -0.00182 0.00018 -0.00163 1.03939 D61 3.08650 0.00002 -0.00157 0.00033 -0.00124 3.08526 D62 1.00947 -0.00001 -0.00208 0.00048 -0.00160 1.00787 D63 3.12562 0.00004 -0.00163 0.00029 -0.00134 3.12428 D64 -1.11207 0.00006 -0.00139 0.00044 -0.00096 -1.11303 D65 -2.96512 -0.00019 -0.00261 0.00041 -0.00220 -2.96732 D66 -0.84897 -0.00014 -0.00216 0.00022 -0.00194 -0.85090 D67 1.19652 -0.00011 -0.00192 0.00037 -0.00155 1.19497 D68 1.50933 0.00000 0.00320 0.00041 0.00360 1.51293 D69 -2.60187 -0.00001 0.00289 -0.00008 0.00281 -2.59906 D70 -0.56660 -0.00007 0.00216 0.00018 0.00234 -0.56426 D71 -0.52571 -0.00005 0.00067 -0.00005 0.00061 -0.52511 D72 1.64627 -0.00006 0.00036 -0.00053 -0.00018 1.64609 D73 -2.60165 -0.00013 -0.00037 -0.00027 -0.00065 -2.60230 D74 -2.74037 -0.00006 0.00056 0.00010 0.00066 -2.73971 D75 -0.56838 -0.00008 0.00025 -0.00039 -0.00013 -0.56851 D76 1.46689 -0.00014 -0.00048 -0.00013 -0.00060 1.46629 D77 -1.07738 -0.00003 -0.00129 0.00053 -0.00078 -1.07816 D78 3.13720 -0.00001 0.00003 0.00046 0.00047 3.13767 D79 1.11148 -0.00005 0.00023 0.00026 0.00048 1.11196 D80 1.11283 0.00002 -0.00127 0.00135 0.00009 1.11291 D81 -0.95578 0.00004 0.00005 0.00128 0.00134 -0.95444 D82 -2.98150 0.00000 0.00025 0.00108 0.00135 -2.98015 D83 -3.10054 0.00002 0.00008 0.00123 0.00129 -3.09925 D84 1.11404 0.00005 0.00140 0.00115 0.00255 1.11658 D85 -0.91168 0.00001 0.00159 0.00096 0.00255 -0.90913 D86 -0.95720 -0.00002 -0.00218 0.00144 -0.00075 -0.95796 D87 1.14987 0.00013 -0.00014 0.00194 0.00180 1.15167 D88 -3.06511 -0.00003 -0.00312 0.00127 -0.00185 -3.06696 D89 -3.08661 -0.00003 -0.00298 0.00084 -0.00217 -3.08878 D90 -0.97954 0.00012 -0.00094 0.00133 0.00038 -0.97915 D91 1.08866 -0.00004 -0.00392 0.00067 -0.00326 1.08540 D92 1.12476 -0.00013 -0.00506 0.00100 -0.00408 1.12068 D93 -3.05135 0.00002 -0.00302 0.00149 -0.00152 -3.05288 D94 -0.98316 -0.00013 -0.00600 0.00083 -0.00517 -0.98832 D95 1.23662 -0.00007 0.00077 0.00013 0.00092 1.23754 D96 -2.75813 0.00000 0.00544 -0.00040 0.00505 -2.75308 D97 -0.97773 -0.00005 0.00098 0.00009 0.00107 -0.97667 D98 1.31070 0.00001 0.00565 -0.00045 0.00519 1.31589 D99 -3.02964 -0.00001 0.00210 0.00005 0.00216 -3.02748 D100 -0.74120 0.00005 0.00677 -0.00049 0.00628 -0.73492 D101 -1.26030 -0.00002 -0.00484 -0.00041 -0.00525 -1.26556 D102 3.01332 -0.00001 -0.00426 -0.00023 -0.00449 3.00882 D103 0.85564 0.00007 -0.00288 0.00006 -0.00281 0.85283 D104 2.73234 -0.00006 -0.00860 -0.00001 -0.00861 2.72373 D105 0.72277 -0.00006 -0.00802 0.00017 -0.00785 0.71493 D106 -1.43490 0.00002 -0.00664 0.00046 -0.00617 -1.44107 D107 2.98834 0.00000 0.00766 -0.00126 0.00639 2.99473 D108 -1.18112 0.00001 0.00783 -0.00132 0.00650 -1.17462 D109 0.93879 0.00001 0.00772 -0.00126 0.00646 0.94525 D110 -1.01409 0.00003 0.01230 -0.00170 0.01060 -1.00349 D111 1.09963 0.00004 0.01247 -0.00176 0.01071 1.11035 D112 -3.06364 0.00004 0.01236 -0.00169 0.01067 -3.05297 D113 -0.87345 0.00001 0.00417 -0.00032 0.00385 -0.86960 D114 -2.99431 -0.00006 0.00332 -0.00033 0.00298 -2.99133 D115 1.22731 0.00000 0.00411 -0.00028 0.00383 1.23114 D116 1.23865 0.00007 0.00629 0.00020 0.00650 1.24515 D117 -0.88222 0.00000 0.00544 0.00019 0.00563 -0.87658 D118 -2.94379 0.00007 0.00624 0.00025 0.00648 -2.93730 D119 -3.00944 0.00001 0.00463 -0.00006 0.00457 -3.00487 D120 1.15288 -0.00006 0.00378 -0.00007 0.00370 1.15659 D121 -0.90869 0.00000 0.00457 -0.00002 0.00455 -0.90413 D122 1.07890 0.00034 0.00801 0.00019 0.00822 1.08712 D123 -3.09329 -0.00008 0.00333 -0.00029 0.00306 -3.09023 D124 -1.00949 0.00012 0.00717 0.00014 0.00732 -1.00217 D125 -1.04823 0.00012 0.00604 -0.00017 0.00587 -1.04237 D126 1.06276 -0.00030 0.00136 -0.00065 0.00070 1.06347 D127 -3.13662 -0.00010 0.00520 -0.00022 0.00496 -3.13166 D128 -3.08983 0.00028 0.00792 0.00027 0.00820 -3.08162 D129 -0.97883 -0.00014 0.00324 -0.00021 0.00304 -0.97579 D130 1.10497 0.00007 0.00708 0.00023 0.00730 1.11227 D131 -0.93929 -0.00028 -0.00728 -0.00149 -0.00882 -0.94811 D132 2.17091 -0.00003 -0.00037 -0.00050 -0.00088 2.17002 D133 -3.09175 -0.00022 -0.00588 -0.00176 -0.00764 -3.09939 D134 0.01845 0.00002 0.00103 -0.00076 0.00029 0.01874 D135 1.14845 -0.00024 -0.00767 -0.00131 -0.00898 1.13947 D136 -2.02454 0.00001 -0.00076 -0.00031 -0.00105 -2.02559 D137 0.64830 0.00017 0.00379 0.00131 0.00511 0.65341 D138 -1.56183 0.00010 0.00283 0.00111 0.00395 -1.55788 D139 2.68556 0.00017 0.00536 0.00144 0.00686 2.69242 D140 -2.46256 -0.00005 -0.00295 0.00033 -0.00262 -2.46518 D141 1.61049 -0.00012 -0.00391 0.00014 -0.00379 1.60670 D142 -0.42530 -0.00005 -0.00138 0.00047 -0.00087 -0.42617 D143 0.57147 0.00001 -0.00825 -0.00140 -0.00965 0.56182 D144 -1.55130 -0.00019 -0.01068 -0.00172 -0.01247 -1.56377 D145 2.67583 -0.00003 -0.00776 -0.00085 -0.00862 2.66721 D146 1.10919 0.00063 -0.02848 0.00190 -0.02658 1.08261 D147 -3.09486 0.00040 -0.03333 0.00103 -0.03231 -3.12716 D148 -1.01528 0.00074 -0.03074 0.00200 -0.02874 -1.04402 Item Value Threshold Converged? Maximum Force 0.002494 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.518220 0.001800 NO RMS Displacement 0.061854 0.001200 NO Predicted change in Energy=-7.254784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036702 0.136524 -0.115585 2 6 0 0.100429 -0.052865 1.389014 3 6 0 1.273636 -0.163938 2.156106 4 6 0 1.207776 -0.216310 3.548244 5 6 0 -0.005782 -0.122646 4.263044 6 6 0 -1.164826 -0.016202 3.489810 7 6 0 -1.083370 -0.017491 2.102376 8 6 0 -2.476536 0.075493 1.528637 9 6 0 -2.432219 0.900316 0.225648 10 6 0 -1.404215 0.179945 -0.706399 11 1 0 -1.345939 0.735700 -1.650231 12 7 0 -1.865478 -1.177162 -1.061644 13 6 0 -2.143636 -2.010019 0.116963 14 1 0 -1.187203 -2.285822 0.575740 15 1 0 -2.606293 -2.942108 -0.225391 16 6 0 -3.025901 -1.334536 1.185835 17 1 0 -3.055684 -1.958291 2.087583 18 1 0 -4.059706 -1.232091 0.826481 19 6 0 -2.931902 -1.194850 -2.055017 20 1 0 -3.109100 -2.228987 -2.370608 21 1 0 -3.901779 -0.779009 -1.723145 22 1 0 -2.613977 -0.627824 -2.937395 23 6 0 -2.167131 2.388388 0.478912 24 6 0 -3.212111 2.946128 1.471226 25 6 0 -3.094795 2.238693 2.811355 26 6 0 -3.178091 0.694405 2.769949 27 1 0 -4.228316 0.394084 2.864961 28 8 0 -2.475868 0.153041 3.914211 29 8 0 -2.921132 2.829250 3.856496 30 1 0 -3.093621 4.019716 1.643132 31 1 0 -4.220065 2.777269 1.061459 32 1 0 -1.162047 2.545602 0.888338 33 1 0 -2.219432 2.947162 -0.463868 34 1 0 -3.413752 0.833279 -0.266177 35 8 0 0.085889 -0.123092 5.621836 36 6 0 -1.109275 0.046847 6.387511 37 1 0 -1.818000 -0.768187 6.203852 38 1 0 -0.789210 0.027761 7.431352 39 1 0 -1.596251 0.999839 6.161273 40 1 0 2.116306 -0.291654 4.138358 41 1 0 2.246262 -0.197073 1.670776 42 1 0 0.545542 1.076931 -0.370506 43 1 0 0.580080 -0.654399 -0.646502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517810 0.000000 3 C 2.604008 1.406123 0.000000 4 C 3.862582 2.432119 1.394679 0.000000 5 C 4.386498 2.876839 2.465320 1.411536 0.000000 6 C 3.803402 2.452663 2.783287 2.381742 1.397356 7 C 2.489504 1.382576 2.362162 2.716507 2.416762 8 C 3.003923 2.583935 3.809834 4.211664 3.690646 9 C 2.606797 2.945552 4.311921 5.053321 4.820229 10 C 1.557944 2.590156 3.934854 5.008143 5.171319 11 H 2.150779 3.456997 4.707411 5.869576 6.123692 12 N 2.497817 3.336849 4.608098 5.623094 5.737837 13 C 3.068485 3.237962 4.386783 5.120844 5.032155 14 H 2.800649 2.702871 3.613264 4.342186 4.435234 15 H 4.058997 4.275555 5.333254 6.018090 5.904073 16 C 3.638303 3.384952 4.560454 4.975482 4.478729 17 H 4.336479 3.752292 4.686940 4.831678 4.171825 18 H 4.420538 4.360475 5.599409 6.015494 5.429101 19 C 3.787686 4.728690 6.040106 7.034984 7.044834 20 H 4.536171 5.401050 6.630530 7.597308 7.620538 21 H 4.351332 5.121571 6.497062 7.362860 7.172452 22 H 3.946257 5.139688 6.424365 7.539141 7.674908 23 C 3.206431 3.453959 4.600676 5.253117 5.029550 24 C 4.578934 4.469188 5.501227 5.818111 5.243297 25 C 4.774135 4.181358 5.028437 5.008209 4.150340 26 C 4.355735 3.635118 4.575087 4.546534 3.600062 27 H 5.209642 4.595238 5.575422 5.512762 4.477883 28 O 4.748951 3.613353 4.153334 3.720159 2.509783 29 O 5.637108 4.850246 5.426470 5.139877 4.168721 30 H 5.288779 5.181934 6.069516 6.330512 5.792914 31 H 5.145778 5.175289 6.326903 6.678852 6.034885 32 H 2.872023 2.931988 3.857641 4.507695 4.454788 33 H 3.620929 4.220792 5.361411 6.152264 6.055383 34 H 3.523319 3.984266 5.369683 6.083581 5.748208 35 O 5.743502 4.233430 3.663836 2.359471 1.361881 36 C 6.603905 5.143764 4.860811 3.674155 2.399955 37 H 6.647835 5.232086 5.129092 4.063514 2.732690 38 H 7.592773 6.108011 5.667477 4.373334 3.267193 39 H 6.542996 5.173139 5.062805 4.021133 2.718977 40 H 4.754378 3.417553 2.157714 1.085974 2.132456 41 H 2.860861 2.169052 1.087495 2.145625 3.434690 42 H 1.099212 2.137867 2.907515 4.179429 4.817959 43 H 1.096673 2.176059 2.928512 4.264014 4.972890 6 7 8 9 10 6 C 0.000000 7 C 1.389824 0.000000 8 C 2.361185 1.509548 0.000000 9 C 3.619536 2.486739 1.542749 0.000000 10 C 4.207606 2.833926 2.481162 1.563470 0.000000 11 H 5.197901 3.836443 3.437924 2.173942 1.096849 12 N 4.749155 3.459415 2.941444 2.508831 1.476720 13 C 4.038499 3.006026 2.540277 2.926626 2.453693 14 H 3.693708 2.736188 2.854155 3.438619 2.787648 15 H 4.943832 4.036233 3.492759 3.872720 3.379878 16 C 3.241899 2.519540 1.551612 2.503793 2.916173 17 H 3.051769 2.767118 2.187261 3.468017 3.886610 18 H 4.117285 3.458574 2.170075 2.748977 3.375677 19 C 5.937750 4.699698 3.829321 3.137011 2.458182 20 H 6.559048 5.385339 4.573278 4.122045 3.388093 21 H 5.936976 4.812270 3.651790 2.962690 2.862026 22 H 6.616878 5.302316 4.523161 3.517540 2.663336 23 C 3.981479 3.098133 2.558737 1.532571 2.619967 24 C 4.128130 3.703097 2.963935 2.518937 3.957564 25 C 3.044608 3.104650 2.589796 2.985991 4.412607 26 C 2.253086 2.310910 1.554377 2.659358 3.936534 27 H 3.153370 3.262149 2.226207 3.232369 4.558071 28 O 1.388377 2.291479 2.386834 3.763750 4.743332 29 O 3.363877 3.815527 3.633149 4.140396 5.489979 30 H 4.839329 4.533327 3.993844 3.489608 4.808142 31 H 4.799464 4.328169 3.249268 2.723587 4.219055 32 H 3.651096 2.837169 2.870418 2.181619 2.863244 33 H 5.052256 4.082329 3.504663 2.170321 2.894977 34 H 4.459453 3.429946 2.161936 1.099906 2.158443 35 O 2.474116 3.710110 4.833192 6.042108 6.508364 36 C 2.898920 4.285697 5.047662 6.359807 7.101287 37 H 2.891045 4.233832 4.796155 6.236993 6.987256 38 H 3.959643 5.337280 6.139332 7.441975 8.162376 39 H 2.890534 4.215763 4.805272 5.995031 6.919106 40 H 3.355937 3.802409 5.295247 6.117121 6.007341 41 H 3.870028 3.362288 4.732792 5.018052 4.372538 42 H 4.361461 3.156939 3.707098 3.041982 2.172317 43 H 4.534431 3.275522 3.821893 3.500247 2.153402 11 12 13 14 15 11 H 0.000000 12 N 2.067704 0.000000 13 C 3.361290 1.469740 0.000000 14 H 3.756293 2.090504 1.096042 0.000000 15 H 4.140644 2.088818 1.095467 1.756797 0.000000 16 C 3.892482 2.534267 1.541802 2.158232 2.179889 17 H 4.914475 3.456064 2.172061 2.425730 2.553370 18 H 4.167833 2.895284 2.186300 3.069933 2.478508 19 C 2.531038 1.457520 2.450175 3.339921 2.550776 20 H 3.523783 2.089574 2.677326 3.518221 2.315882 21 H 2.971865 2.177759 2.827091 3.863195 2.932669 22 H 2.263605 2.092956 3.385378 4.138449 3.565240 23 C 2.817621 3.895826 4.413337 4.776806 5.394729 24 C 4.255830 5.022985 5.247767 5.681149 6.157666 25 C 5.022274 5.308428 5.120157 5.395194 6.025045 26 C 4.785026 4.461706 3.927128 4.202373 4.745866 27 H 5.367659 4.844589 4.204413 4.655190 4.828189 28 O 5.707823 5.186632 4.382727 4.330600 5.170422 29 O 6.098216 6.430696 6.164993 6.319322 7.075981 30 H 4.968439 5.985958 6.292008 6.673347 7.224670 31 H 4.447681 5.068449 5.302995 5.921914 6.080421 32 H 3.123122 4.261011 4.723581 4.841591 5.782837 33 H 2.657256 4.182424 4.991668 5.434188 5.906779 34 H 2.490176 2.659285 3.137568 3.923663 3.860985 35 O 7.461274 7.041861 6.231766 5.635712 7.027429 36 C 8.070677 7.586828 6.679849 6.262915 7.409818 37 H 8.010689 7.277153 6.220804 5.863171 6.832460 38 H 9.126131 8.645297 7.712801 7.246411 8.411160 39 H 7.819976 7.548666 6.774405 6.493156 7.572887 40 H 6.822782 6.608989 6.105039 5.251869 6.954865 41 H 4.980268 5.033200 4.997231 4.165413 5.888800 42 H 2.309077 3.372184 4.122932 3.899474 5.109579 43 H 2.578642 2.535029 3.136752 2.697908 3.945113 16 17 18 19 20 16 C 0.000000 17 H 1.096862 0.000000 18 H 1.099265 1.767994 0.000000 19 C 3.245222 4.214177 3.094568 0.000000 20 H 3.668140 4.466721 3.481211 1.095644 0.000000 21 H 3.088354 4.077772 2.594381 1.106221 1.774820 22 H 4.203587 5.216862 4.077012 1.095987 1.769214 23 C 3.885537 4.719213 4.100063 4.454803 5.507016 24 C 4.294207 4.945472 4.311802 5.446156 6.446093 25 C 3.926198 4.259114 4.113043 5.957964 6.842011 26 C 2.578601 2.741788 2.875013 5.187503 5.914077 27 H 2.693213 2.740994 2.613097 5.330251 5.961906 28 O 3.155861 2.851399 3.736470 6.136485 6.750851 29 O 4.947780 5.105655 5.193442 7.151188 8.024832 30 H 5.374172 5.994626 5.402011 6.394854 7.426751 31 H 4.283508 4.983397 4.019441 5.210520 6.170570 32 H 4.314850 5.030815 4.761431 5.078061 6.099872 33 H 4.658847 5.592199 4.745289 4.493955 5.587458 34 H 2.637838 3.668959 2.424235 2.746896 3.728125 35 O 5.552382 5.072315 6.435159 8.318040 8.861259 36 C 5.713065 5.128204 6.423845 8.725827 9.267328 37 H 5.192329 4.460032 5.844363 8.344563 8.793307 38 H 6.772379 6.134914 7.477145 9.801892 10.322461 39 H 5.678750 5.241701 6.285709 8.608603 9.247001 40 H 6.020572 5.807997 7.070790 8.041023 8.568825 41 H 5.415228 5.602343 6.445877 6.456817 7.010090 42 H 4.581765 5.312589 5.288919 4.482319 5.318450 43 H 4.101602 4.732244 4.902144 3.822305 4.365995 21 22 23 24 25 21 H 0.000000 22 H 1.776428 0.000000 23 C 4.229713 4.579123 0.000000 24 C 4.955431 5.706736 1.545233 0.000000 25 C 5.506309 6.441757 2.514609 1.519925 0.000000 26 C 4.783572 5.885600 3.023320 2.599633 1.547087 27 H 4.746945 6.108823 3.730813 3.080276 2.165717 28 O 5.889118 6.897342 4.110154 3.783063 2.439120 29 O 6.716666 7.629067 3.488689 2.405794 1.212946 30 H 5.917153 6.543004 2.207944 1.093701 2.129974 31 H 4.527962 5.492268 2.169130 1.101087 2.149054 32 H 5.037759 5.178317 1.096604 2.168627 2.743666 33 H 4.277900 4.365149 1.097178 2.174857 3.463420 34 H 2.227195 3.147994 2.127812 2.742875 3.398253 35 O 8.383345 8.989130 6.150878 6.125723 4.857323 36 C 8.617590 9.469593 6.443091 6.082566 4.640622 37 H 8.196312 9.176910 6.546816 6.175551 4.709625 38 H 9.702771 10.548482 7.470451 7.064730 5.616789 39 H 8.404987 9.298969 5.877346 5.328751 3.873287 40 H 8.414991 8.517914 6.238750 6.781508 5.942993 41 H 7.046685 6.711387 5.251970 6.301855 5.980031 42 H 5.005278 4.413351 3.130499 4.583212 4.972523 43 H 4.611046 3.930762 4.251150 5.641744 5.816482 26 27 28 29 30 26 C 0.000000 27 H 1.096446 0.000000 28 O 1.447594 2.056721 0.000000 29 O 2.409186 2.936309 2.713611 0.000000 30 H 3.512056 3.990690 4.526653 2.519116 0.000000 31 H 2.888420 2.988689 4.250528 3.082558 1.775076 32 H 3.321418 4.235337 4.075093 3.461907 2.544347 33 H 4.056046 4.651337 5.200043 4.378566 2.520720 34 H 3.048423 3.265032 4.337971 4.606844 3.728448 35 O 4.410797 5.145891 3.091090 4.568909 6.565229 36 C 4.217356 4.717770 2.827732 4.175001 6.498496 37 H 3.972495 4.278865 2.554195 4.434922 6.734344 38 H 5.280137 5.728313 3.902665 5.017273 7.399291 39 H 3.754543 4.261500 2.557359 3.227081 5.636965 40 H 5.556572 6.507380 4.619097 5.932560 7.208148 41 H 5.605936 6.610273 5.239665 6.374792 6.804147 42 H 4.886125 5.807258 5.323654 5.740732 5.094921 43 H 5.255021 6.045689 5.548953 6.683658 6.370702 31 32 33 34 35 31 H 0.000000 32 H 3.071663 0.000000 33 H 2.521512 1.762888 0.000000 34 H 2.488344 3.055344 2.435977 0.000000 35 O 6.910165 5.575418 7.195607 6.915984 0.000000 36 C 6.745299 6.040486 7.522345 7.085242 1.429530 37 H 6.692113 6.298108 7.643524 6.853641 2.092770 38 H 7.739903 7.020652 8.538322 8.172456 2.015664 39 H 6.004312 5.511966 6.933464 6.681555 2.093219 40 H 7.683436 5.418510 7.104156 7.158697 2.520260 41 H 7.143624 4.444215 5.863901 6.070352 4.503727 42 H 5.258582 2.580221 3.339395 3.968155 6.128581 43 H 6.142871 3.953573 4.565288 4.278846 6.310196 36 37 38 39 40 36 C 0.000000 37 H 1.095583 0.000000 38 H 1.091975 1.788490 0.000000 39 H 1.093857 1.782386 1.791466 0.000000 40 H 3.946853 4.469017 4.403164 4.420771 0.000000 41 H 5.793679 6.114996 6.515280 6.030097 2.472811 42 H 7.033512 7.225855 7.984441 6.874399 4.966909 43 H 7.267944 7.258863 8.221436 7.336125 5.038498 41 42 43 41 H 0.000000 42 H 2.946586 0.000000 43 H 2.890517 1.753531 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606561 -1.491598 1.454878 2 6 0 0.171041 -1.527928 0.963238 3 6 0 -0.832084 -2.403870 1.414510 4 6 0 -2.147233 -2.263273 0.972078 5 6 0 -2.556424 -1.234371 0.096660 6 6 0 -1.550153 -0.372582 -0.347572 7 6 0 -0.235913 -0.559913 0.063877 8 6 0 0.636531 0.485066 -0.588501 9 6 0 1.765365 0.880605 0.385849 10 6 0 2.513642 -0.445535 0.740635 11 1 0 3.330767 -0.206125 1.432061 12 7 0 3.151439 -1.034546 -0.453929 13 6 0 2.199271 -1.272907 -1.547866 14 1 0 1.566976 -2.124919 -1.272937 15 1 0 2.766806 -1.577981 -2.433801 16 6 0 1.290719 -0.072418 -1.880301 17 1 0 0.516532 -0.381898 -2.593016 18 1 0 1.869725 0.731209 -2.357080 19 6 0 4.364117 -0.343858 -0.874315 20 1 0 4.851526 -0.926305 -1.664014 21 1 0 4.220498 0.682740 -1.260573 22 1 0 5.058435 -0.284374 -0.028401 23 6 0 1.254646 1.692972 1.580839 24 6 0 0.474779 2.929396 1.080031 25 6 0 -0.744546 2.494913 0.283386 26 6 0 -0.473307 1.529402 -0.894619 27 1 0 -0.271938 2.119494 -1.796525 28 8 0 -1.667217 0.752512 -1.152588 29 8 0 -1.871590 2.852173 0.554263 30 1 0 0.134139 3.568583 1.899534 31 1 0 1.133204 3.529396 0.432828 32 1 0 0.598832 1.087355 2.217765 33 1 0 2.096833 2.016660 2.205135 34 1 0 2.482389 1.521014 -0.148514 35 8 0 -3.884366 -1.179461 -0.200450 36 6 0 -4.357309 -0.109050 -1.021487 37 1 0 -3.899398 -0.139246 -2.016328 38 1 0 -5.434681 -0.264829 -1.107575 39 1 0 -4.153717 0.864049 -0.565253 40 1 0 -2.921745 -2.934884 1.330420 41 1 0 -0.594035 -3.192757 2.124183 42 1 0 1.600915 -1.269549 2.531414 43 1 0 2.095026 -2.467913 1.350463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4756739 0.2693139 0.2211351 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1979.6667868887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.07D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006320 -0.002872 0.004656 Ang= 0.96 deg. 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) = -978.949463868 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000047543 -0.000001108 -0.000041705 2 6 0.000099398 0.000001638 0.000012986 3 6 -0.000292897 -0.000090350 0.000015800 4 6 -0.000021373 0.000057817 0.000367697 5 6 -0.000128817 0.000654295 0.000426863 6 6 0.000137769 -0.000063896 -0.000452450 7 6 0.000217819 -0.000028374 0.000169547 8 6 -0.000060434 0.000167750 0.000215940 9 6 0.000050993 -0.000114891 -0.000094080 10 6 0.000008193 -0.000089085 0.000023294 11 1 -0.000013388 -0.000020226 -0.000016725 12 7 0.000034534 0.000061414 0.000085280 13 6 0.000010139 -0.000013786 -0.000013763 14 1 0.000003383 0.000024209 0.000019197 15 1 -0.000018737 -0.000033310 0.000026167 16 6 0.000017329 0.000015308 0.000067586 17 1 -0.000006350 -0.000005540 0.000000554 18 1 -0.000030276 -0.000009463 -0.000006028 19 6 0.000003766 -0.000043489 0.000007862 20 1 -0.000019998 -0.000016217 -0.000014881 21 1 -0.000010641 -0.000014394 0.000015129 22 1 -0.000005446 -0.000013740 -0.000012212 23 6 -0.000130753 -0.000019244 0.000217670 24 6 -0.000050432 -0.000041898 -0.000080734 25 6 0.000073453 -0.000042449 0.000041147 26 6 0.000222097 0.000015665 -0.000413028 27 1 -0.000051563 0.000017474 0.000020324 28 8 -0.000873606 -0.000091914 -0.000618671 29 8 0.000075333 -0.000065433 0.000024848 30 1 0.000030450 0.000006804 0.000038313 31 1 0.000046820 -0.000038095 -0.000007426 32 1 0.000029023 0.000034466 -0.000021746 33 1 0.000049612 0.000020830 -0.000052280 34 1 -0.000023331 0.000028424 0.000007243 35 8 0.000069381 -0.000877686 -0.000708604 36 6 0.000023316 0.000381379 0.000604376 37 1 0.000289832 0.000186793 0.000303930 38 1 0.000203161 -0.000020794 -0.000023769 39 1 0.000024334 0.000030064 -0.000089533 40 1 0.000074775 0.000031869 -0.000036349 41 1 -0.000006328 0.000020690 0.000050158 42 1 -0.000003121 0.000016332 -0.000047905 43 1 0.000000128 -0.000017839 -0.000010025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877686 RMS 0.000194328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034216 RMS 0.000297663 Search for a local minimum. Step number 16 out of a maximum of 258 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 11 12 13 14 15 16 DE= 4.56D-05 DEPred=-7.25D-05 R=-6.28D-01 Trust test=-6.28D-01 RLast= 2.79D-01 DXMaxT set to 5.03D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00126 0.00290 0.00541 0.00602 0.00766 Eigenvalues --- 0.00923 0.01136 0.01256 0.01297 0.01785 Eigenvalues --- 0.01946 0.02092 0.02388 0.02450 0.02531 Eigenvalues --- 0.02644 0.02764 0.02805 0.02824 0.02904 Eigenvalues --- 0.03276 0.03531 0.03741 0.04021 0.04208 Eigenvalues --- 0.04231 0.04532 0.04629 0.04762 0.04843 Eigenvalues --- 0.05018 0.05422 0.05599 0.05783 0.05844 Eigenvalues --- 0.06030 0.06545 0.06740 0.06857 0.07350 Eigenvalues --- 0.07634 0.07795 0.07903 0.07953 0.08160 Eigenvalues --- 0.08426 0.09139 0.09584 0.09725 0.09826 Eigenvalues --- 0.10140 0.10459 0.10755 0.11094 0.11366 Eigenvalues --- 0.12384 0.14423 0.14544 0.15959 0.15967 Eigenvalues --- 0.15998 0.16000 0.16005 0.16025 0.16037 Eigenvalues --- 0.16719 0.17148 0.17463 0.17859 0.20142 Eigenvalues --- 0.20362 0.22563 0.22953 0.23818 0.24537 Eigenvalues --- 0.24831 0.24989 0.25503 0.26232 0.26648 Eigenvalues --- 0.27053 0.27306 0.27781 0.28142 0.29246 Eigenvalues --- 0.29410 0.30374 0.31728 0.31801 0.31865 Eigenvalues --- 0.31940 0.31947 0.31993 0.32027 0.32048 Eigenvalues --- 0.32057 0.32063 0.32075 0.32103 0.32114 Eigenvalues --- 0.32132 0.32339 0.32435 0.33273 0.33327 Eigenvalues --- 0.33723 0.34290 0.34554 0.34886 0.35457 Eigenvalues --- 0.36285 0.37281 0.41549 0.43280 0.46548 Eigenvalues --- 0.47154 0.50370 0.50835 0.53757 0.55211 Eigenvalues --- 0.55993 0.60407 0.85655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.27530454D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89504 1.23809 -2.54917 1.32467 0.09138 Iteration 1 RMS(Cart)= 0.01244986 RMS(Int)= 0.00016275 Iteration 2 RMS(Cart)= 0.00032398 RMS(Int)= 0.00002074 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86824 -0.00002 0.00014 0.00008 0.00022 2.86846 R2 2.94409 -0.00021 -0.00011 -0.00009 -0.00021 2.94387 R3 2.07721 0.00003 0.00003 0.00004 0.00007 2.07728 R4 2.07241 0.00001 -0.00004 0.00004 0.00000 2.07241 R5 2.65719 -0.00042 0.00014 -0.00038 -0.00024 2.65694 R6 2.61269 -0.00001 -0.00010 -0.00010 -0.00017 2.61252 R7 2.63556 -0.00028 -0.00007 0.00000 -0.00009 2.63547 R8 2.05507 -0.00003 -0.00002 0.00001 -0.00001 2.05506 R9 2.66742 -0.00021 0.00035 -0.00038 -0.00005 2.66737 R10 2.05219 0.00004 -0.00002 0.00003 0.00001 2.05220 R11 2.64062 0.00109 0.00020 0.00011 0.00031 2.64093 R12 2.57358 0.00012 -0.00069 0.00070 0.00001 2.57359 R13 2.62639 0.00024 0.00030 -0.00022 0.00010 2.62648 R14 2.62365 0.00048 0.00058 -0.00025 0.00031 2.62396 R15 2.85263 0.00022 0.00007 -0.00005 0.00004 2.85267 R16 2.91537 -0.00001 0.00014 -0.00012 0.00004 2.91541 R17 2.93212 0.00000 0.00002 -0.00019 -0.00017 2.93195 R18 2.93735 -0.00041 -0.00039 -0.00063 -0.00098 2.93636 R19 2.95453 -0.00006 0.00016 -0.00016 0.00000 2.95453 R20 2.89614 0.00009 -0.00007 0.00012 0.00005 2.89619 R21 2.07852 0.00001 -0.00012 0.00010 -0.00002 2.07850 R22 2.07275 0.00001 -0.00002 0.00005 0.00003 2.07277 R23 2.79060 -0.00007 0.00027 -0.00037 -0.00010 2.79050 R24 2.77741 0.00003 0.00004 -0.00004 0.00000 2.77740 R25 2.75431 0.00003 0.00001 -0.00002 -0.00001 2.75431 R26 2.07122 0.00000 -0.00006 0.00008 0.00002 2.07124 R27 2.07013 0.00002 -0.00001 0.00006 0.00005 2.07019 R28 2.91358 0.00001 0.00009 -0.00006 0.00004 2.91362 R29 2.07277 0.00000 -0.00004 -0.00001 -0.00004 2.07273 R30 2.07731 0.00003 -0.00002 0.00008 0.00006 2.07737 R31 2.07047 0.00001 0.00001 0.00004 0.00005 2.07052 R32 2.09045 0.00001 0.00001 0.00004 0.00005 2.09050 R33 2.07111 0.00002 -0.00003 0.00008 0.00004 2.07116 R34 2.92007 -0.00010 -0.00026 -0.00035 -0.00063 2.91944 R35 2.07228 0.00003 -0.00004 0.00010 0.00006 2.07234 R36 2.07337 0.00005 0.00008 0.00014 0.00022 2.07358 R37 2.87224 -0.00009 -0.00039 -0.00012 -0.00051 2.87173 R38 2.06680 0.00002 -0.00003 0.00003 0.00000 2.06680 R39 2.08075 -0.00003 0.00022 -0.00029 -0.00008 2.08068 R40 2.92357 -0.00021 -0.00026 0.00000 -0.00025 2.92332 R41 2.29213 0.00000 -0.00015 -0.00017 -0.00032 2.29182 R42 2.07198 0.00005 0.00014 0.00007 0.00021 2.07219 R43 2.73556 -0.00028 -0.00046 0.00072 0.00024 2.73580 R44 2.70142 0.00004 0.00021 0.00030 0.00051 2.70193 R45 2.07035 -0.00036 -0.00034 0.00010 -0.00024 2.07011 R46 2.06353 0.00004 -0.00002 0.00007 0.00004 2.06358 R47 2.06709 0.00001 0.00011 -0.00015 -0.00004 2.06705 A1 2.00230 -0.00001 -0.00013 0.00013 0.00003 2.00233 A2 1.89358 0.00001 0.00002 0.00015 0.00017 1.89375 A3 1.94885 0.00002 0.00010 -0.00031 -0.00022 1.94863 A4 1.89267 -0.00001 -0.00001 -0.00001 -0.00003 1.89264 A5 1.87001 -0.00001 -0.00003 0.00009 0.00005 1.87006 A6 1.84977 0.00000 0.00006 -0.00006 -0.00001 1.84977 A7 2.19651 -0.00016 0.00019 -0.00002 0.00012 2.19663 A8 2.06273 0.00018 0.00008 -0.00002 0.00008 2.06281 A9 2.02077 -0.00002 -0.00027 0.00009 -0.00015 2.02062 A10 2.10378 0.00017 0.00018 -0.00028 -0.00008 2.10370 A11 2.10037 -0.00004 -0.00012 0.00016 0.00004 2.10042 A12 2.07894 -0.00013 -0.00009 0.00011 0.00002 2.07896 A13 2.14550 0.00029 0.00009 0.00033 0.00042 2.14591 A14 2.10076 -0.00022 -0.00003 -0.00035 -0.00037 2.10040 A15 2.03610 -0.00007 -0.00007 0.00002 -0.00005 2.03605 A16 2.02412 -0.00027 -0.00025 -0.00012 -0.00031 2.02381 A17 2.03460 -0.00221 -0.00159 0.00031 -0.00123 2.03338 A18 2.22428 0.00248 0.00170 -0.00014 0.00161 2.22589 A19 2.09870 -0.00030 -0.00006 -0.00018 -0.00021 2.09848 A20 2.24386 0.00078 0.00062 0.00008 0.00067 2.24453 A21 1.93972 -0.00048 -0.00064 0.00013 -0.00047 1.93925 A22 2.17157 0.00013 0.00028 0.00012 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-1.02083 Item Value Threshold Converged? Maximum Force 0.003034 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.094622 0.001800 NO RMS Displacement 0.012473 0.001200 NO Predicted change in Energy=-7.478262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036511 0.138211 -0.114708 2 6 0 0.098924 -0.056309 1.389408 3 6 0 1.271257 -0.170133 2.157197 4 6 0 1.203939 -0.226848 3.549045 5 6 0 -0.010156 -0.136479 4.263310 6 6 0 -1.168670 -0.028582 3.489189 7 6 0 -1.085429 -0.023961 2.101818 8 6 0 -2.478039 0.070317 1.526890 9 6 0 -2.433056 0.899323 0.226557 10 6 0 -1.403740 0.182502 -0.706781 11 1 0 -1.345022 0.741063 -1.648945 12 7 0 -1.863649 -1.173843 -1.066447 13 6 0 -2.142371 -2.010437 0.109375 14 1 0 -1.186229 -2.286989 0.568335 15 1 0 -2.604044 -2.941863 -0.236188 16 6 0 -3.026290 -1.338898 1.179391 17 1 0 -3.056520 -1.965463 2.079147 18 1 0 -4.059832 -1.236201 0.819258 19 6 0 -2.929026 -1.189350 -2.060974 20 1 0 -3.104586 -2.222563 -2.380571 21 1 0 -3.899802 -0.775989 -1.728551 22 1 0 -2.611000 -0.618690 -2.941000 23 6 0 -2.169574 2.386756 0.485358 24 6 0 -3.215615 2.939568 1.478794 25 6 0 -3.093874 2.228684 2.816392 26 6 0 -3.180642 0.684890 2.769112 27 1 0 -4.231722 0.386298 2.861363 28 8 0 -2.480820 0.137282 3.912036 29 8 0 -2.913224 2.815696 3.862150 30 1 0 -3.099335 4.012898 1.653803 31 1 0 -4.223273 2.768868 1.069169 32 1 0 -1.164852 2.543972 0.895747 33 1 0 -2.221538 2.948741 -0.455665 34 1 0 -3.414197 0.833280 -0.266158 35 8 0 0.081859 -0.146761 5.622046 36 6 0 -1.103000 0.074819 6.391030 37 1 0 -1.840079 -0.718115 6.223732 38 1 0 -0.777560 0.060559 7.433309 39 1 0 -1.558239 1.040354 6.152346 40 1 0 2.112112 -0.303335 4.139574 41 1 0 2.244435 -0.200704 1.672816 42 1 0 0.544914 1.079844 -0.366099 43 1 0 0.581038 -0.650592 -0.647600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517925 0.000000 3 C 2.604079 1.405995 0.000000 4 C 3.862543 2.431908 1.394628 0.000000 5 C 4.386875 2.877089 2.465535 1.411512 0.000000 6 C 3.803729 2.452885 2.783430 2.381630 1.397519 7 C 2.489585 1.382486 2.361864 2.716033 2.416800 8 C 3.003733 2.583732 3.809504 4.211221 3.690692 9 C 2.606628 2.945569 4.311964 5.053208 4.820654 10 C 1.557830 2.590181 3.934759 5.007955 5.171618 11 H 2.150802 3.457220 4.707644 5.869681 6.124272 12 N 2.497578 3.336434 4.607271 5.622247 5.737409 13 C 3.068293 3.237360 4.385561 5.119601 5.031226 14 H 2.800578 2.702168 3.611759 4.340705 4.434037 15 H 4.058835 4.274929 5.331861 6.016646 5.902874 16 C 3.638309 3.384687 4.559718 4.974611 4.478106 17 H 4.336505 3.751990 4.686038 4.830620 4.170861 18 H 4.420557 4.360329 5.598847 6.014800 5.428698 19 C 3.787450 4.728361 6.039383 7.034211 7.044495 20 H 4.535843 5.400728 6.629616 7.596487 7.620262 21 H 4.351414 5.121466 6.496611 7.362251 7.172219 22 H 3.945901 5.139298 6.423763 7.538433 7.674568 23 C 3.206688 3.454267 4.601309 5.253351 5.030182 24 C 4.578556 4.468718 5.501135 5.817610 5.243145 25 C 4.770821 4.177492 5.024264 5.003760 4.146913 26 C 4.354922 3.634352 4.574375 4.545779 3.599897 27 H 5.209257 4.595329 5.575683 5.513190 4.478881 28 O 4.748855 3.613338 4.153558 3.720457 2.510482 29 O 5.628966 4.841065 5.415895 5.128951 4.159817 30 H 5.289080 5.182395 6.070686 6.331315 5.793953 31 H 5.144675 5.173545 6.325456 6.676730 6.032739 32 H 2.872625 2.932966 3.859047 4.508725 4.456301 33 H 3.621341 4.221275 5.362279 6.152719 6.056197 34 H 3.523272 3.984255 5.369634 6.083324 5.748392 35 O 5.744006 4.233639 3.663385 2.358561 1.361887 36 C 6.605084 5.145682 4.860292 3.672853 2.401281 37 H 6.665636 5.250563 5.149505 4.081831 2.744116 38 H 7.592187 6.108243 5.664647 4.369948 3.267511 39 H 6.529399 5.160857 5.043069 4.001576 2.711081 40 H 4.754155 3.417215 2.157451 1.085980 2.132409 41 H 2.860950 2.168960 1.087491 2.145589 3.434817 42 H 1.099248 2.138120 2.908099 4.179726 4.818607 43 H 1.096673 2.176006 2.928161 4.263730 4.973013 6 7 8 9 10 6 C 0.000000 7 C 1.389874 0.000000 8 C 2.361111 1.509567 0.000000 9 C 3.620007 2.486997 1.542770 0.000000 10 C 4.207848 2.834110 2.481127 1.563471 0.000000 11 H 5.198449 3.836779 3.437958 2.174022 1.096864 12 N 4.748519 3.459155 2.941224 2.508804 1.476668 13 C 4.037201 3.005501 2.539992 2.926591 2.453705 14 H 3.692168 2.735512 2.853856 3.438601 2.787763 15 H 4.942261 4.035667 3.492499 3.872736 3.379918 16 C 3.240810 2.519300 1.551522 2.503888 2.916329 17 H 3.050198 2.766792 2.187241 3.468111 3.886751 18 H 4.116515 3.458548 2.170208 2.749211 3.375847 19 C 5.937217 4.699555 3.829219 3.137091 2.458112 20 H 6.558613 5.385411 4.573632 4.122407 3.388036 21 H 5.936541 4.812272 3.651786 2.963185 2.862349 22 H 6.616334 5.301988 4.522659 3.517022 2.662915 23 C 3.982295 3.098366 2.558482 1.532598 2.620388 24 C 4.128146 3.702480 2.962927 2.518550 3.957403 25 C 3.042091 3.101431 2.588555 2.985151 4.410914 26 C 2.252906 2.310339 1.553855 2.658844 3.935938 27 H 3.154137 3.262573 2.226223 3.231191 4.557485 28 O 1.388542 2.291289 2.386088 3.763741 4.742955 29 O 3.357452 3.808314 3.630418 4.137703 5.485197 30 H 4.840421 4.533516 3.993252 3.489313 4.808257 31 H 4.797169 4.325775 3.246156 2.722145 4.218182 32 H 3.652942 2.838167 2.870848 2.181977 2.863861 33 H 5.053202 4.082697 3.504517 2.170318 2.895501 34 H 4.459578 3.430063 2.161834 1.099895 2.158610 35 O 2.475251 3.710747 4.834305 6.044037 6.509184 36 C 2.904425 4.290386 5.054762 6.359999 7.104996 37 H 2.898961 4.247532 4.805096 6.239699 7.002394 38 H 3.964467 5.341042 6.146341 7.441873 8.165050 39 H 2.895996 4.214629 4.814753 5.991675 6.914290 40 H 3.355893 3.801943 5.294829 6.116913 6.007030 41 H 3.870158 3.362035 4.732495 5.018032 4.372472 42 H 4.362135 3.157059 3.706858 3.041732 2.172220 43 H 4.534467 3.275526 3.821788 3.500163 2.153344 11 12 13 14 15 11 H 0.000000 12 N 2.067641 0.000000 13 C 3.361280 1.469738 0.000000 14 H 3.756414 2.090575 1.096053 0.000000 15 H 4.140647 2.088878 1.095496 1.756792 0.000000 16 C 3.892606 2.534317 1.541821 2.158261 2.179828 17 H 4.914588 3.456061 2.172025 2.425679 2.553207 18 H 4.167948 2.895340 2.186329 3.069969 2.478420 19 C 2.530875 1.457516 2.450189 3.339973 2.550835 20 H 3.523410 2.089656 2.677813 3.518564 2.316530 21 H 2.972319 2.177749 2.826729 3.862937 2.932089 22 H 2.262970 2.093007 3.385462 4.138674 3.565555 23 C 2.818411 3.896094 4.413322 4.776793 5.394773 24 C 4.256206 5.022570 5.246876 5.680162 6.156818 25 C 5.021029 5.307266 5.118930 5.392974 6.024345 26 C 4.784546 4.461039 3.926448 4.201567 4.745274 27 H 5.366728 4.844533 4.205136 4.656121 4.829162 28 O 5.707811 5.185098 4.380352 4.328209 5.167600 29 O 6.093893 6.427215 6.161907 6.314200 7.073998 30 H 4.968970 5.985730 6.291391 6.672840 7.223993 31 H 4.447974 5.066918 5.300294 5.919136 6.077690 32 H 3.123843 4.261533 4.724041 4.842090 5.783332 33 H 2.658202 4.182922 4.991892 5.434456 5.907089 34 H 2.490399 2.659549 3.137721 3.923812 3.861211 35 O 7.462676 7.041010 6.229770 5.632816 7.024641 36 C 8.071162 7.599454 6.699835 6.284015 7.434617 37 H 8.022053 7.304447 6.256744 5.905286 6.874538 38 H 9.125373 8.657320 7.732512 7.266764 8.436336 39 H 7.809941 7.556911 6.794560 6.510821 7.600338 40 H 6.822719 6.608109 6.103878 5.250494 6.953506 41 H 4.980484 5.032585 4.996353 4.164364 5.887784 42 H 2.309183 3.372057 4.122792 3.899435 5.109496 43 H 2.578585 2.534900 3.136741 2.698060 3.945115 16 17 18 19 20 16 C 0.000000 17 H 1.096840 0.000000 18 H 1.099296 1.767987 0.000000 19 C 3.245272 4.214167 3.094617 0.000000 20 H 3.668831 4.467381 3.481998 1.095670 0.000000 21 H 3.088044 4.077320 2.593981 1.106245 1.774845 22 H 4.203425 5.216719 4.076760 1.096010 1.769213 23 C 3.885375 4.718966 4.100047 4.455233 5.507596 24 C 4.293106 4.944194 4.311002 5.446104 6.446287 25 C 3.925809 4.258613 4.114249 5.958089 6.842670 26 C 2.578130 2.741500 2.874978 5.187081 5.914245 27 H 2.694141 2.742943 2.613856 5.330017 5.962756 28 O 3.153411 2.848236 3.734302 6.134957 6.749434 29 O 4.946780 5.104812 5.195361 7.150108 8.024477 30 H 5.373279 5.993625 5.401117 6.394682 7.426788 31 H 4.280030 4.979483 4.016186 5.209641 6.169810 32 H 4.315331 5.031286 4.761982 5.078602 6.100547 33 H 4.658850 5.592125 4.745366 4.494591 5.588150 34 H 2.637885 3.668971 2.424402 2.747323 3.728911 35 O 5.551483 5.070427 6.434847 8.317524 8.860263 36 C 5.732262 5.154739 6.442537 8.738929 9.285758 37 H 5.218989 4.495909 5.865497 8.369243 8.825892 38 H 6.791669 6.161613 7.496704 9.814912 10.341177 39 H 5.704936 5.279274 6.315259 8.620282 9.265446 40 H 6.019821 5.807132 7.070193 8.040204 8.567943 41 H 5.414749 5.601750 6.445510 6.456261 7.009271 42 H 4.581741 5.312575 5.288934 4.482198 5.318161 43 H 4.101765 4.732426 4.902273 3.822098 4.365559 21 22 23 24 25 21 H 0.000000 22 H 1.776453 0.000000 23 C 4.230607 4.579027 0.000000 24 C 4.955859 5.706254 1.544901 0.000000 25 C 5.507638 6.441138 2.512576 1.519653 0.000000 26 C 4.783339 5.884657 3.022274 2.598022 1.546953 27 H 4.746408 6.107712 3.728228 3.076225 2.165896 28 O 5.887597 6.895835 4.110856 3.783305 2.439310 29 O 6.717848 7.626873 3.484212 2.405654 1.212777 30 H 5.917306 6.542346 2.207727 1.093703 2.129569 31 H 4.527459 5.491487 2.168992 1.101047 2.149448 32 H 5.038753 5.178262 1.096633 2.168426 2.740331 33 H 4.279068 4.365219 1.097292 2.174949 3.462052 34 H 2.228037 3.147717 2.127710 2.742397 3.398805 35 O 8.383366 8.988879 6.154122 6.129054 4.857954 36 C 8.629808 9.478492 6.431143 6.066300 4.623933 37 H 8.214902 9.197636 6.532820 6.146965 4.676066 38 H 9.715343 10.556949 7.458078 7.049047 5.601964 39 H 8.419653 9.303208 5.856730 5.309990 3.859908 40 H 8.414357 8.517145 6.238807 6.780917 5.938368 41 H 7.046410 6.710980 5.252475 6.301675 5.975554 42 H 5.005586 4.413040 3.130726 4.582988 4.968789 43 H 4.611085 3.930624 4.251463 5.641398 5.813298 26 27 28 29 30 26 C 0.000000 27 H 1.096557 0.000000 28 O 1.447723 2.057081 0.000000 29 O 2.409685 2.939726 2.713551 0.000000 30 H 3.510864 3.986568 4.527977 2.518874 0.000000 31 H 2.884415 2.981387 4.247738 3.085314 1.775568 32 H 3.321008 4.233780 4.077000 3.454011 2.544528 33 H 4.055131 4.648616 5.200802 4.374890 2.520479 34 H 3.047857 3.263361 4.337386 4.606938 3.727648 35 O 4.413025 5.149030 3.093887 4.565513 6.570366 36 C 4.219843 4.726995 2.836847 4.145425 6.475735 37 H 3.962314 4.271442 2.546800 4.383666 6.697198 38 H 5.283874 5.739341 3.912332 4.990493 7.376606 39 H 3.768928 4.290207 2.585668 3.198878 5.607841 40 H 5.555897 6.507968 4.619625 5.921091 7.208890 41 H 5.605141 6.610434 5.239884 6.363435 6.805196 42 H 4.885213 5.806356 5.324090 5.731492 5.095426 43 H 5.254299 6.045710 5.548513 6.675542 6.371007 31 32 33 34 35 31 H 0.000000 32 H 3.071579 0.000000 33 H 2.522780 1.762594 0.000000 34 H 2.486807 3.055495 2.435883 0.000000 35 O 6.911132 5.579626 7.199051 6.917647 0.000000 36 C 6.731732 6.024838 7.509180 7.087669 1.429799 37 H 6.663947 6.283675 7.629265 6.855899 2.093399 38 H 7.727235 7.004074 8.524235 8.175008 2.015505 39 H 5.994068 5.481556 6.909972 6.684658 2.092937 40 H 7.681336 5.419230 7.104416 7.158384 2.518762 41 H 7.142409 4.445258 5.864669 6.070327 4.502895 42 H 5.258175 2.580547 3.339768 3.968040 6.129997 43 H 6.141775 3.954147 4.565793 4.278934 6.309634 36 37 38 39 40 36 C 0.000000 37 H 1.095454 0.000000 38 H 1.091998 1.788395 0.000000 39 H 1.093834 1.782342 1.791738 0.000000 40 H 3.943222 4.487268 4.396739 4.396388 0.000000 41 H 5.791613 6.136922 6.510300 6.005560 2.472436 42 H 7.027410 7.235104 7.976130 6.849448 4.966929 43 H 7.273549 7.285710 8.225121 7.326327 5.038036 41 42 43 41 H 0.000000 42 H 2.947092 0.000000 43 H 2.890263 1.753555 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606262 -1.489435 1.456141 2 6 0 0.171974 -1.528100 0.960745 3 6 0 -0.830677 -2.406110 1.408638 4 6 0 -2.144892 -2.267223 0.963061 5 6 0 -2.553832 -1.239142 0.086600 6 6 0 -1.547585 -0.375910 -0.355395 7 6 0 -0.234352 -0.560718 0.060556 8 6 0 0.638195 0.485776 -0.589293 9 6 0 1.764121 0.882950 0.387786 10 6 0 2.513513 -0.442129 0.744185 11 1 0 3.328827 -0.201659 1.437401 12 7 0 3.154707 -1.030229 -0.448943 13 6 0 2.205365 -1.269795 -1.545068 14 1 0 1.573523 -2.122663 -1.271713 15 1 0 2.775296 -1.574072 -2.429774 16 6 0 1.296033 -0.070473 -1.879664 17 1 0 0.523984 -0.380999 -2.594207 18 1 0 1.875142 0.733896 -2.355135 19 6 0 4.367470 -0.337983 -0.866501 20 1 0 4.858001 -0.920176 -1.654488 21 1 0 4.223295 0.688150 -1.253853 22 1 0 5.059436 -0.276824 -0.018750 23 6 0 1.248894 1.694822 1.581211 24 6 0 0.468159 2.929254 1.077872 25 6 0 -0.749586 2.489576 0.282180 26 6 0 -0.472217 1.528103 -0.897523 27 1 0 -0.268923 2.120994 -1.797294 28 8 0 -1.663269 0.748653 -1.161635 29 8 0 -1.878393 2.838576 0.555718 30 1 0 0.125303 3.568986 1.896028 31 1 0 1.126063 3.528925 0.429905 32 1 0 0.592801 1.088480 2.217210 33 1 0 2.089087 2.020023 2.207605 34 1 0 2.481253 1.524614 -0.144905 35 8 0 -3.880635 -1.191092 -0.216747 36 6 0 -4.367114 -0.092958 -0.992482 37 1 0 -3.921702 -0.084458 -1.993259 38 1 0 -5.444918 -0.249963 -1.070885 39 1 0 -4.160966 0.863167 -0.502788 40 1 0 -2.919125 -2.940043 1.319752 41 1 0 -0.593355 -3.194478 2.119124 42 1 0 1.597654 -1.267357 2.532688 43 1 0 2.096361 -2.465063 1.352965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4766731 0.2692425 0.2210685 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1979.8546260169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.07D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000561 0.000311 -0.000539 Ang= -0.10 deg. 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) = -978.949542345 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008782 0.000015533 0.000009369 2 6 0.000055141 -0.000011925 -0.000088802 3 6 -0.000211423 -0.000062209 0.000032920 4 6 0.000065423 0.000022708 0.000273866 5 6 -0.000128923 0.000483951 0.000405455 6 6 0.000075001 0.000005990 -0.000294091 7 6 0.000184029 0.000051380 0.000153239 8 6 -0.000024839 0.000074108 0.000067561 9 6 0.000073820 -0.000122846 -0.000021113 10 6 -0.000008723 -0.000064702 0.000022510 11 1 -0.000004896 -0.000018465 -0.000001958 12 7 0.000012005 0.000048794 0.000055646 13 6 -0.000015474 -0.000070782 -0.000008745 14 1 -0.000008003 0.000035748 0.000006235 15 1 -0.000005918 -0.000017514 0.000017901 16 6 0.000006811 -0.000013711 0.000011200 17 1 -0.000004445 0.000005212 0.000008334 18 1 -0.000013707 0.000003208 -0.000001034 19 6 -0.000021658 -0.000050949 -0.000000697 20 1 -0.000016337 -0.000005852 -0.000001207 21 1 0.000001269 -0.000016731 0.000010109 22 1 -0.000003857 -0.000023051 0.000003248 23 6 0.000028162 -0.000003911 -0.000092695 24 6 -0.000077545 0.000137268 0.000027658 25 6 -0.000098646 -0.000293839 -0.000221214 26 6 0.000164053 0.000021312 -0.000011101 27 1 0.000020836 0.000012890 0.000016517 28 8 -0.000691358 -0.000103144 -0.000452244 29 8 0.000139624 0.000078334 0.000295966 30 1 0.000009112 0.000021594 -0.000028820 31 1 0.000049068 -0.000009345 0.000005135 32 1 0.000013915 -0.000005470 0.000000497 33 1 0.000007408 -0.000004115 0.000001690 34 1 -0.000013935 0.000022261 -0.000021219 35 8 -0.000042310 -0.000720351 -0.000594719 36 6 0.000108323 0.000218815 0.000339333 37 1 0.000289476 0.000196107 0.000232580 38 1 0.000159132 0.000026213 -0.000037470 39 1 -0.000120946 0.000111000 -0.000117871 40 1 0.000051940 0.000029676 -0.000014910 41 1 -0.000000546 0.000006137 0.000050529 42 1 -0.000005146 0.000002700 -0.000022215 43 1 -0.000004697 -0.000012029 -0.000015374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720351 RMS 0.000154625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001862252 RMS 0.000193548 Search for a local minimum. Step number 17 out of a maximum of 258 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 11 12 13 14 15 16 17 DE= -7.85D-05 DEPred=-7.48D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 8.4643D-01 2.4932D-01 Trust test= 1.05D+00 RLast= 8.31D-02 DXMaxT set to 5.03D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00117 0.00307 0.00542 0.00602 0.00761 Eigenvalues --- 0.00922 0.01099 0.01253 0.01298 0.01786 Eigenvalues --- 0.01949 0.02096 0.02396 0.02451 0.02530 Eigenvalues --- 0.02646 0.02778 0.02813 0.02826 0.03011 Eigenvalues --- 0.03277 0.03532 0.03784 0.04024 0.04213 Eigenvalues --- 0.04232 0.04535 0.04631 0.04768 0.04849 Eigenvalues --- 0.05018 0.05423 0.05595 0.05784 0.05846 Eigenvalues --- 0.06042 0.06553 0.06754 0.06857 0.07353 Eigenvalues --- 0.07633 0.07807 0.07905 0.07955 0.08167 Eigenvalues --- 0.08431 0.09159 0.09584 0.09725 0.09826 Eigenvalues --- 0.10135 0.10463 0.10761 0.11093 0.11352 Eigenvalues --- 0.12389 0.14437 0.14577 0.15967 0.15971 Eigenvalues --- 0.15998 0.16002 0.16005 0.16026 0.16036 Eigenvalues --- 0.16781 0.17144 0.17464 0.17921 0.20166 Eigenvalues --- 0.20371 0.22577 0.22952 0.23828 0.24545 Eigenvalues --- 0.24866 0.25024 0.25563 0.26274 0.26649 Eigenvalues --- 0.27041 0.27321 0.27848 0.28401 0.29245 Eigenvalues --- 0.29428 0.30376 0.31718 0.31800 0.31863 Eigenvalues --- 0.31939 0.31946 0.32005 0.32030 0.32048 Eigenvalues --- 0.32061 0.32064 0.32092 0.32104 0.32126 Eigenvalues --- 0.32142 0.32348 0.32484 0.33273 0.33328 Eigenvalues --- 0.33818 0.34301 0.34552 0.34856 0.35450 Eigenvalues --- 0.36308 0.37278 0.42172 0.43692 0.46516 Eigenvalues --- 0.47201 0.50555 0.50926 0.54072 0.55232 Eigenvalues --- 0.55961 0.62091 0.89041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.04274768D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04585 -0.15857 1.07878 -2.11884 1.15278 Iteration 1 RMS(Cart)= 0.01193930 RMS(Int)= 0.00012681 Iteration 2 RMS(Cart)= 0.00025057 RMS(Int)= 0.00001587 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86846 -0.00004 0.00009 -0.00001 0.00008 2.86854 R2 2.94387 -0.00010 0.00012 0.00000 0.00011 2.94398 R3 2.07728 0.00002 -0.00005 0.00004 -0.00001 2.07727 R4 2.07241 0.00001 -0.00004 0.00002 -0.00002 2.07239 R5 2.65694 -0.00023 0.00020 -0.00018 0.00002 2.65697 R6 2.61252 0.00002 0.00014 -0.00014 0.00002 2.61253 R7 2.63547 -0.00018 0.00017 -0.00005 0.00010 2.63557 R8 2.05506 -0.00002 -0.00002 0.00000 -0.00001 2.05505 R9 2.66737 -0.00012 0.00021 -0.00020 -0.00001 2.66736 R10 2.05220 0.00003 -0.00003 0.00003 0.00000 2.05220 R11 2.64093 0.00066 0.00033 -0.00022 0.00010 2.64103 R12 2.57359 -0.00015 -0.00024 -0.00005 -0.00029 2.57331 R13 2.62648 0.00014 0.00029 -0.00026 0.00005 2.62653 R14 2.62396 0.00034 0.00014 -0.00009 0.00004 2.62401 R15 2.85267 0.00013 -0.00002 0.00000 0.00000 2.85267 R16 2.91541 0.00001 0.00025 -0.00008 0.00019 2.91560 R17 2.93195 0.00003 -0.00002 -0.00004 -0.00005 2.93190 R18 2.93636 -0.00014 -0.00009 -0.00018 -0.00024 2.93612 R19 2.95453 -0.00005 0.00008 -0.00011 -0.00004 2.95449 R20 2.89619 0.00009 -0.00021 0.00030 0.00009 2.89628 R21 2.07850 0.00002 -0.00007 0.00007 0.00000 2.07850 R22 2.07277 0.00000 -0.00006 0.00004 -0.00002 2.07275 R23 2.79050 -0.00002 0.00033 -0.00029 0.00003 2.79053 R24 2.77740 0.00001 0.00011 -0.00007 0.00004 2.77744 R25 2.75431 0.00003 0.00005 -0.00004 0.00001 2.75432 R26 2.07124 -0.00002 -0.00008 0.00004 -0.00004 2.07120 R27 2.07019 0.00001 -0.00003 0.00003 -0.00001 2.07018 R28 2.91362 0.00001 0.00004 0.00000 0.00004 2.91366 R29 2.07273 0.00000 -0.00002 -0.00001 -0.00003 2.07270 R30 2.07737 0.00001 -0.00004 0.00005 0.00000 2.07737 R31 2.07052 -0.00001 0.00000 0.00000 0.00001 2.07052 R32 2.09050 0.00000 -0.00003 0.00003 -0.00001 2.09049 R33 2.07116 0.00000 -0.00007 0.00005 -0.00003 2.07113 R34 2.91944 0.00010 -0.00061 0.00045 -0.00017 2.91927 R35 2.07234 0.00001 -0.00006 0.00003 -0.00003 2.07231 R36 2.07358 -0.00001 0.00003 0.00004 0.00007 2.07365 R37 2.87173 0.00006 -0.00037 0.00033 -0.00005 2.87168 R38 2.06680 0.00002 -0.00002 0.00001 -0.00001 2.06678 R39 2.08068 -0.00005 0.00047 -0.00040 0.00007 2.08075 R40 2.92332 -0.00018 0.00000 -0.00021 -0.00020 2.92311 R41 2.29182 0.00032 -0.00003 0.00003 0.00000 2.29182 R42 2.07219 -0.00002 0.00003 -0.00001 0.00002 2.07221 R43 2.73580 -0.00031 -0.00011 0.00015 0.00003 2.73582 R44 2.70193 -0.00006 0.00040 -0.00002 0.00038 2.70231 R45 2.07011 -0.00035 -0.00052 0.00022 -0.00030 2.06981 R46 2.06358 0.00001 -0.00007 0.00004 -0.00003 2.06355 R47 2.06705 0.00015 0.00028 -0.00011 0.00018 2.06722 A1 2.00233 -0.00001 -0.00018 0.00016 -0.00001 2.00232 A2 1.89375 0.00000 -0.00003 -0.00004 -0.00006 1.89369 A3 1.94863 0.00003 0.00020 -0.00018 0.00001 1.94864 A4 1.89264 -0.00001 0.00026 -0.00016 0.00009 1.89273 A5 1.87006 -0.00001 -0.00029 0.00025 -0.00005 1.87002 A6 1.84977 0.00000 0.00006 -0.00004 0.00002 1.84979 A7 2.19663 -0.00008 -0.00005 0.00018 0.00010 2.19673 A8 2.06281 0.00012 0.00012 -0.00014 -0.00001 2.06280 A9 2.02062 -0.00004 -0.00008 -0.00004 -0.00009 2.02053 A10 2.10370 0.00012 0.00021 -0.00016 0.00007 2.10377 A11 2.10042 -0.00001 -0.00023 0.00021 -0.00001 2.10041 A12 2.07896 -0.00011 -0.00001 -0.00007 -0.00008 2.07889 A13 2.14591 0.00014 -0.00007 0.00006 -0.00002 2.14590 A14 2.10040 -0.00011 -0.00004 -0.00005 -0.00009 2.10031 A15 2.03605 -0.00003 0.00011 -0.00001 0.00009 2.03615 A16 2.02381 -0.00011 -0.00015 0.00012 0.00002 2.02383 A17 2.03338 -0.00147 -0.00063 0.00045 -0.00013 2.03325 A18 2.22589 0.00157 0.00065 -0.00056 0.00014 2.22603 A19 2.09848 -0.00023 0.00017 -0.00024 -0.00005 2.09843 A20 2.24453 0.00049 0.00007 -0.00001 0.00003 2.24457 A21 1.93925 -0.00026 -0.00033 0.00028 -0.00002 1.93924 A22 2.17197 0.00011 -0.00009 0.00023 0.00014 2.17211 A23 2.20870 -0.00016 0.00018 -0.00010 0.00007 2.20877 A24 1.90194 0.00005 -0.00011 -0.00010 -0.00020 1.90175 A25 1.90463 -0.00001 -0.00043 0.00028 -0.00014 1.90449 A26 1.93324 0.00003 0.00045 -0.00028 0.00016 1.93340 A27 1.70859 0.00000 -0.00038 0.00009 -0.00028 1.70831 A28 1.88556 -0.00001 0.00006 0.00004 0.00010 1.88566 A29 2.06516 0.00002 -0.00009 0.00008 -0.00002 2.06514 A30 1.95898 -0.00004 0.00037 -0.00022 0.00016 1.95914 A31 1.85041 0.00003 -0.00002 -0.00003 -0.00005 1.85037 A32 1.96514 -0.00006 -0.00025 0.00023 -0.00001 1.96513 A33 1.89578 0.00000 0.00003 -0.00007 -0.00004 1.89574 A34 2.01816 0.00004 -0.00028 0.00039 0.00009 2.01825 A35 1.86745 -0.00004 -0.00006 0.00010 0.00004 1.86749 A36 1.86218 0.00002 0.00060 -0.00065 -0.00004 1.86214 A37 1.97666 0.00000 0.00005 0.00002 0.00007 1.97673 A38 1.86653 -0.00002 0.00003 0.00005 0.00007 1.86661 A39 1.93307 0.00001 -0.00006 0.00011 0.00005 1.93312 A40 1.89077 0.00001 -0.00019 0.00010 -0.00009 1.89068 A41 1.94065 0.00000 0.00012 -0.00021 -0.00008 1.94056 A42 1.84959 0.00000 0.00004 -0.00007 -0.00002 1.84957 A43 1.96821 0.00002 -0.00006 0.00001 -0.00005 1.96817 A44 1.98627 0.00001 0.00035 -0.00032 0.00004 1.98631 A45 1.98364 -0.00002 -0.00028 0.00005 -0.00023 1.98341 A46 1.88935 0.00000 -0.00020 0.00014 -0.00005 1.88929 A47 1.88759 0.00001 0.00003 0.00001 0.00004 1.88764 A48 1.99985 -0.00002 -0.00005 0.00001 -0.00004 1.99981 A49 1.86000 0.00001 0.00011 -0.00008 0.00003 1.86003 A50 1.89590 0.00000 -0.00010 0.00007 -0.00002 1.89588 A51 1.92584 0.00001 0.00021 -0.00016 0.00005 1.92589 A52 1.92672 0.00001 -0.00004 -0.00001 -0.00005 1.92667 A53 1.92289 -0.00001 0.00013 -0.00009 0.00003 1.92292 A54 1.89732 0.00001 0.00001 0.00003 0.00003 1.89735 A55 1.91377 0.00001 -0.00003 0.00007 0.00004 1.91382 A56 1.93086 -0.00002 0.00002 -0.00004 -0.00003 1.93084 A57 1.87150 0.00000 -0.00008 0.00004 -0.00004 1.87146 A58 1.90306 0.00003 0.00007 -0.00001 0.00006 1.90312 A59 2.01798 -0.00001 0.00008 -0.00012 -0.00005 2.01793 A60 1.90735 0.00000 -0.00001 0.00002 0.00001 1.90736 A61 1.87486 -0.00001 -0.00007 0.00006 -0.00001 1.87486 A62 1.87892 -0.00001 -0.00006 0.00004 -0.00003 1.87890 A63 1.87691 0.00000 -0.00001 0.00003 0.00001 1.87693 A64 1.91715 0.00000 0.00039 -0.00013 0.00026 1.91741 A65 1.93889 -0.00002 -0.00034 0.00029 -0.00004 1.93885 A66 1.92208 0.00003 0.00004 -0.00009 -0.00006 1.92202 A67 1.90541 0.00000 0.00045 -0.00028 0.00017 1.90557 A68 1.91361 -0.00001 -0.00050 0.00045 -0.00006 1.91355 A69 1.86596 0.00000 -0.00005 -0.00023 -0.00028 1.86568 A70 1.92237 -0.00003 0.00092 -0.00131 -0.00037 1.92200 A71 1.96284 0.00002 0.00049 -0.00031 0.00018 1.96302 A72 1.90176 -0.00002 0.00033 -0.00014 0.00018 1.90194 A73 1.88569 0.00004 0.00039 -0.00037 0.00001 1.88570 A74 1.90525 -0.00002 -0.00159 0.00149 -0.00011 1.90514 A75 1.88491 0.00000 -0.00065 0.00075 0.00010 1.88501 A76 2.02133 0.00001 -0.00106 0.00034 -0.00069 2.02064 A77 2.14658 0.00011 0.00059 -0.00036 0.00022 2.14680 A78 2.11501 -0.00012 0.00050 -0.00004 0.00045 2.11546 A79 1.97554 0.00007 0.00023 -0.00062 -0.00038 1.97516 A80 1.97466 -0.00003 0.00039 0.00003 0.00041 1.97507 A81 1.83688 0.00008 -0.00041 0.00013 -0.00025 1.83663 A82 1.89963 0.00003 -0.00016 0.00042 0.00026 1.89989 A83 1.90312 -0.00012 -0.00015 0.00010 -0.00008 1.90304 A84 1.86914 -0.00004 0.00007 -0.00005 0.00001 1.86915 A85 1.83545 0.00012 -0.00068 -0.00009 -0.00068 1.83476 A86 2.07079 0.00186 0.00042 -0.00081 -0.00039 2.07040 A87 1.94258 0.00009 0.00019 -0.00031 -0.00012 1.94245 A88 1.83832 -0.00029 -0.00056 0.00009 -0.00047 1.83786 A89 1.94371 0.00007 0.00024 0.00008 0.00032 1.94403 A90 1.91435 -0.00003 0.00022 -0.00004 0.00018 1.91453 A91 1.90242 0.00004 -0.00044 0.00017 -0.00027 1.90215 A92 1.92179 0.00011 0.00038 -0.00001 0.00037 1.92217 D1 3.10632 0.00000 0.00199 -0.00131 0.00068 3.10700 D2 -0.12411 0.00000 0.00184 -0.00119 0.00065 -0.12347 D3 -1.05765 -0.00001 0.00219 -0.00145 0.00074 -1.05690 D4 1.99510 -0.00002 0.00203 -0.00132 0.00071 1.99581 D5 0.97460 0.00000 0.00236 -0.00162 0.00073 0.97534 D6 -2.25584 0.00000 0.00221 -0.00150 0.00070 -2.25513 D7 0.63705 -0.00002 -0.00094 0.00048 -0.00046 0.63659 D8 2.71857 -0.00002 -0.00113 0.00065 -0.00048 2.71809 D9 -1.55692 -0.00002 -0.00109 0.00065 -0.00044 -1.55736 D10 -1.48278 -0.00001 -0.00098 0.00054 -0.00044 -1.48321 D11 0.59875 -0.00001 -0.00117 0.00071 -0.00046 0.59829 D12 2.60644 -0.00001 -0.00113 0.00071 -0.00042 2.60602 D13 2.81083 0.00000 -0.00102 0.00054 -0.00048 2.81035 D14 -1.39083 0.00000 -0.00121 0.00071 -0.00050 -1.39134 D15 0.61686 0.00000 -0.00118 0.00072 -0.00046 0.61639 D16 3.04095 -0.00006 -0.00095 -0.00008 -0.00102 3.03993 D17 -0.08523 -0.00001 -0.00016 0.00056 0.00039 -0.08484 D18 -0.01369 -0.00007 -0.00081 -0.00019 -0.00099 -0.01468 D19 -3.13987 -0.00001 -0.00002 0.00045 0.00042 -3.13945 D20 -3.00304 0.00006 -0.00092 0.00030 -0.00063 -3.00367 D21 0.09819 0.00003 -0.00165 0.00132 -0.00035 0.09785 D22 0.05862 0.00005 -0.00106 0.00042 -0.00065 0.05797 D23 -3.12334 0.00002 -0.00179 0.00144 -0.00037 -3.12371 D24 -0.03281 0.00000 0.00124 0.00000 0.00122 -0.03158 D25 -3.12936 0.00007 0.00129 0.00025 0.00151 -3.12785 D26 3.09357 -0.00005 0.00045 -0.00063 -0.00017 3.09340 D27 -0.00299 0.00001 0.00051 -0.00037 0.00011 -0.00287 D28 0.03543 0.00008 0.00019 0.00001 0.00021 0.03564 D29 -3.09178 0.00009 -0.00139 -0.00089 -0.00239 -3.09417 D30 3.13353 0.00001 0.00014 -0.00024 -0.00007 3.13346 D31 0.00633 0.00002 -0.00144 -0.00114 -0.00267 0.00365 D32 0.00756 -0.00010 -0.00198 0.00018 -0.00181 0.00575 D33 -3.08371 -0.00010 0.00006 -0.00090 -0.00087 -3.08458 D34 3.13291 -0.00014 -0.00001 0.00122 0.00113 3.13404 D35 0.04165 -0.00014 0.00203 0.00013 0.00207 0.04372 D36 3.03525 -0.00047 -0.03417 -0.00669 -0.04087 2.99439 D37 -0.09003 -0.00044 -0.03610 -0.00773 -0.04382 -0.13384 D38 -0.05688 0.00004 0.00255 -0.00043 0.00213 -0.05475 D39 3.11900 0.00007 0.00316 -0.00129 0.00188 3.12088 D40 3.04256 0.00006 0.00087 0.00048 0.00134 3.04390 D41 -0.06475 0.00009 0.00148 -0.00038 0.00110 -0.06365 D42 2.77451 -0.00009 -0.00466 0.00165 -0.00300 2.77151 D43 -0.32048 -0.00009 -0.00279 0.00065 -0.00213 -0.32261 D44 -0.56296 -0.00003 0.00052 -0.00063 -0.00009 -0.56305 D45 1.51073 -0.00003 0.00060 -0.00057 0.00004 1.51077 D46 -2.72223 -0.00005 0.00098 -0.00088 0.00014 -2.72209 D47 2.54344 -0.00005 -0.00012 0.00027 0.00016 2.54360 D48 -1.66606 -0.00005 -0.00004 0.00032 0.00030 -1.66577 D49 0.38416 -0.00008 0.00034 0.00002 0.00039 0.38455 D50 0.98896 0.00006 0.00044 -0.00021 0.00023 0.98919 D51 -1.23409 0.00002 0.00100 -0.00084 0.00016 -1.23393 D52 2.99065 0.00003 0.00038 -0.00014 0.00024 2.99089 D53 -1.11422 0.00002 0.00012 -0.00006 0.00006 -1.11416 D54 2.94592 -0.00001 0.00067 -0.00069 -0.00002 2.94590 D55 0.88747 0.00000 0.00005 0.00001 0.00007 0.88753 D56 2.91957 0.00007 -0.00040 0.00015 -0.00024 2.91932 D57 0.69652 0.00004 0.00016 -0.00048 -0.00032 0.69620 D58 -1.36193 0.00004 -0.00046 0.00022 -0.00024 -1.36217 D59 -1.07711 -0.00002 0.00044 -0.00052 -0.00008 -1.07719 D60 1.03914 -0.00001 0.00046 -0.00049 -0.00003 1.03911 D61 3.08519 -0.00001 0.00044 -0.00048 -0.00004 3.08516 D62 1.00807 -0.00002 0.00021 -0.00031 -0.00010 1.00797 D63 3.12432 0.00000 0.00024 -0.00029 -0.00005 3.12427 D64 -1.11281 0.00000 0.00021 -0.00027 -0.00006 -1.11286 D65 -2.96709 -0.00003 0.00044 -0.00035 0.00009 -2.96700 D66 -0.85083 -0.00001 0.00047 -0.00033 0.00013 -0.85070 D67 1.19522 -0.00001 0.00044 -0.00031 0.00013 1.19535 D68 1.51019 -0.00007 -0.00239 0.00020 -0.00219 1.50800 D69 -2.60161 0.00000 -0.00210 0.00030 -0.00181 -2.60342 D70 -0.56653 -0.00001 -0.00207 0.00033 -0.00173 -0.56826 D71 -0.52798 -0.00008 -0.00157 -0.00024 -0.00182 -0.52980 D72 1.64340 -0.00001 -0.00128 -0.00014 -0.00143 1.64197 D73 -2.60470 -0.00002 -0.00125 -0.00011 -0.00136 -2.60606 D74 -2.74277 -0.00004 -0.00194 -0.00015 -0.00210 -2.74487 D75 -0.57138 0.00003 -0.00166 -0.00006 -0.00171 -0.57309 D76 1.46370 0.00001 -0.00163 -0.00002 -0.00164 1.46206 D77 -1.07820 -0.00002 -0.00036 0.00038 0.00001 -1.07819 D78 3.13744 -0.00001 -0.00030 0.00024 -0.00007 3.13737 D79 1.11171 -0.00002 -0.00030 0.00037 0.00006 1.11177 D80 1.11271 -0.00005 -0.00091 0.00093 0.00002 1.11273 D81 -0.95483 -0.00003 -0.00085 0.00078 -0.00005 -0.95489 D82 -2.98057 -0.00004 -0.00085 0.00092 0.00008 -2.98049 D83 -3.09919 -0.00003 -0.00036 0.00042 0.00005 -3.09913 D84 1.11645 -0.00001 -0.00030 0.00028 -0.00002 1.11643 D85 -0.90928 -0.00002 -0.00030 0.00041 0.00011 -0.90917 D86 -0.95744 0.00002 0.00112 0.00002 0.00113 -0.95631 D87 1.15248 0.00001 0.00173 -0.00024 0.00149 1.15397 D88 -3.06676 0.00001 0.00147 -0.00040 0.00107 -3.06568 D89 -3.08829 -0.00001 0.00159 -0.00045 0.00113 -3.08715 D90 -0.97836 -0.00002 0.00219 -0.00070 0.00149 -0.97687 D91 1.08559 -0.00002 0.00194 -0.00086 0.00107 1.08666 D92 1.12071 0.00001 0.00141 -0.00035 0.00105 1.12176 D93 -3.05255 -0.00001 0.00201 -0.00060 0.00141 -3.05114 D94 -0.98861 0.00000 0.00175 -0.00077 0.00099 -0.98761 D95 1.23750 0.00001 0.00022 -0.00048 -0.00025 1.23726 D96 -2.75305 0.00000 0.00011 -0.00071 -0.00059 -2.75364 D97 -0.97651 0.00000 0.00011 -0.00043 -0.00031 -0.97682 D98 1.31612 0.00000 0.00000 -0.00066 -0.00065 1.31547 D99 -3.02742 -0.00001 0.00025 -0.00040 -0.00015 -3.02757 D100 -0.73479 -0.00001 0.00014 -0.00063 -0.00049 -0.73528 D101 -1.26558 0.00002 0.00044 -0.00005 0.00039 -1.26519 D102 3.00880 0.00001 0.00040 -0.00004 0.00036 3.00916 D103 0.85291 0.00001 0.00014 0.00015 0.00029 0.85320 D104 2.72367 0.00001 0.00023 0.00036 0.00060 2.72426 D105 0.71486 0.00000 0.00019 0.00037 0.00057 0.71543 D106 -1.44103 0.00000 -0.00007 0.00056 0.00050 -1.44053 D107 2.99378 -0.00001 -0.00201 0.00082 -0.00119 2.99258 D108 -1.17556 -0.00001 -0.00200 0.00081 -0.00119 -1.17675 D109 0.94429 -0.00001 -0.00197 0.00077 -0.00120 0.94309 D110 -1.00435 0.00000 -0.00201 0.00057 -0.00145 -1.00580 D111 1.10950 0.00001 -0.00200 0.00055 -0.00144 1.10805 D112 -3.05384 0.00000 -0.00197 0.00052 -0.00146 -3.05529 D113 -0.86975 0.00000 -0.00035 0.00029 -0.00006 -0.86981 D114 -2.99140 -0.00001 -0.00046 0.00036 -0.00010 -2.99151 D115 1.23113 0.00000 -0.00036 0.00029 -0.00007 1.23106 D116 1.24514 -0.00002 -0.00071 0.00053 -0.00018 1.24496 D117 -0.87651 -0.00002 -0.00082 0.00060 -0.00022 -0.87674 D118 -2.93716 -0.00002 -0.00072 0.00053 -0.00019 -2.93735 D119 -3.00502 0.00000 -0.00052 0.00039 -0.00013 -3.00515 D120 1.15651 0.00000 -0.00063 0.00046 -0.00017 1.15634 D121 -0.90414 0.00000 -0.00053 0.00039 -0.00014 -0.90428 D122 1.08988 -0.00006 -0.00047 0.00065 0.00018 1.09007 D123 -3.08891 -0.00002 0.00101 -0.00095 0.00006 -3.08885 D124 -0.99960 -0.00002 0.00071 -0.00030 0.00042 -0.99918 D125 -1.04010 -0.00004 -0.00059 0.00055 -0.00003 -1.04014 D126 1.06429 0.00001 0.00089 -0.00104 -0.00016 1.06413 D127 -3.12959 0.00001 0.00060 -0.00039 0.00021 -3.12938 D128 -3.07889 -0.00003 -0.00050 0.00074 0.00024 -3.07864 D129 -0.97449 0.00001 0.00098 -0.00086 0.00012 -0.97437 D130 1.11481 0.00002 0.00069 -0.00020 0.00048 1.11530 D131 -0.95419 0.00005 -0.00018 -0.00206 -0.00224 -0.95642 D132 2.16264 0.00003 0.00178 -0.00445 -0.00267 2.15997 D133 -3.10435 0.00002 -0.00164 -0.00060 -0.00224 -3.10659 D134 0.01248 0.00000 0.00032 -0.00299 -0.00267 0.00981 D135 1.13318 0.00001 -0.00021 -0.00210 -0.00231 1.13087 D136 -2.03318 -0.00002 0.00175 -0.00449 -0.00273 -2.03591 D137 0.65962 0.00003 0.00112 0.00190 0.00303 0.66265 D138 -1.55204 0.00000 0.00057 0.00199 0.00256 -1.54948 D139 2.69771 0.00009 0.00065 0.00176 0.00244 2.70015 D140 -2.45769 0.00005 -0.00080 0.00425 0.00345 -2.45424 D141 1.61384 0.00002 -0.00135 0.00434 0.00298 1.61682 D142 -0.41960 0.00011 -0.00127 0.00411 0.00286 -0.41674 D143 0.56445 0.00010 0.00301 -0.00064 0.00237 0.56682 D144 -1.56003 0.00004 0.00306 -0.00003 0.00300 -1.55703 D145 2.67037 0.00008 0.00328 -0.00056 0.00272 2.67309 D146 1.10596 0.00032 0.02579 0.00089 0.02668 1.13264 D147 -3.10378 0.00016 0.02581 0.00073 0.02655 -3.07723 D148 -1.02083 0.00016 0.02607 0.00083 0.02689 -0.99394 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.085531 0.001800 NO RMS Displacement 0.011934 0.001200 NO Predicted change in Energy=-5.367341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036747 0.138573 -0.113681 2 6 0 0.097974 -0.060575 1.389920 3 6 0 1.269643 -0.175928 2.158516 4 6 0 1.201172 -0.235799 3.550230 5 6 0 -0.013685 -0.148695 4.263592 6 6 0 -1.171735 -0.040975 3.488653 7 6 0 -1.087044 -0.031275 2.101371 8 6 0 -2.479224 0.064219 1.525603 9 6 0 -2.433398 0.897860 0.228148 10 6 0 -1.403091 0.184587 -0.706778 11 1 0 -1.343837 0.746459 -1.646923 12 7 0 -1.862457 -1.170592 -1.071564 13 6 0 -2.141628 -2.011419 0.101151 14 1 0 -1.185678 -2.288987 0.559850 15 1 0 -2.602535 -2.941903 -0.247946 16 6 0 -3.026662 -1.343971 1.172834 17 1 0 -3.057381 -1.973656 2.070373 18 1 0 -4.059963 -1.240459 0.812239 19 6 0 -2.927578 -1.182844 -2.066421 20 1 0 -3.101889 -2.214786 -2.390782 21 1 0 -3.898898 -0.772126 -1.732326 22 1 0 -2.610024 -0.607830 -2.943761 23 6 0 -2.170674 2.384511 0.492423 24 6 0 -3.216563 2.933385 1.488059 25 6 0 -3.093601 2.217677 2.822942 26 6 0 -3.182709 0.674330 2.769365 27 1 0 -4.234268 0.376721 2.859413 28 8 0 -2.484641 0.121129 3.910684 29 8 0 -2.909981 2.800512 3.870518 30 1 0 -3.100806 4.006127 1.666928 31 1 0 -4.224407 2.763474 1.078465 32 1 0 -1.165822 2.540743 0.902827 33 1 0 -2.223111 2.949913 -0.446566 34 1 0 -3.414125 0.833239 -0.265580 35 8 0 0.077065 -0.164752 5.622204 36 6 0 -1.098720 0.103660 6.390572 37 1 0 -1.856780 -0.672854 6.242102 38 1 0 -0.769227 0.102023 7.431656 39 1 0 -1.529857 1.075657 6.133630 40 1 0 2.108995 -0.312049 4.141327 41 1 0 2.243329 -0.203918 1.675016 42 1 0 0.545355 1.080984 -0.361706 43 1 0 0.581699 -0.648566 -0.648570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517967 0.000000 3 C 2.604193 1.406006 0.000000 4 C 3.862678 2.432013 1.394683 0.000000 5 C 4.386978 2.877190 2.465566 1.411506 0.000000 6 C 3.803876 2.453003 2.783487 2.381687 1.397574 7 C 2.489620 1.382494 2.361814 2.716056 2.416834 8 C 3.003812 2.583783 3.809495 4.211228 3.690637 9 C 2.606718 2.945532 4.311827 5.052872 4.820279 10 C 1.557888 2.590260 3.934894 5.008097 5.171663 11 H 2.150900 3.457244 4.707700 5.869608 6.124115 12 N 2.497685 3.336815 4.607909 5.623223 5.738128 13 C 3.068214 3.237675 4.386177 5.120868 5.032275 14 H 2.800181 2.702333 3.612389 4.342236 4.435327 15 H 4.058715 4.275208 5.332488 6.018083 5.904077 16 C 3.638341 3.384905 4.560057 4.975403 4.478782 17 H 4.336500 3.752221 4.686441 4.831707 4.171902 18 H 4.420643 4.360537 5.599141 6.015436 5.429193 19 C 3.787685 4.728609 6.039919 7.034930 7.044806 20 H 4.535915 5.401246 6.630486 7.597918 7.621445 21 H 4.351860 5.121495 6.496762 7.362320 7.171790 22 H 3.946120 5.139409 6.424296 7.538935 7.674484 23 C 3.206916 3.454086 4.600815 5.252196 5.029060 24 C 4.578271 4.467615 5.499398 5.814865 5.240346 25 C 4.769225 4.174942 5.020827 4.999357 4.142592 26 C 4.354754 3.633984 4.573785 4.544942 3.598999 27 H 5.209373 4.595537 5.575815 5.513295 4.478962 28 O 4.749022 3.613470 4.153671 3.720557 2.510572 29 O 5.625208 4.836008 5.409196 5.120874 4.152211 30 H 5.288930 5.181408 6.068943 6.328331 5.790986 31 H 5.144779 5.172547 6.323858 6.673992 6.029589 32 H 2.872261 2.932796 3.858567 4.507836 4.455921 33 H 3.622348 4.221748 5.362524 6.152142 6.055453 34 H 3.523372 3.984272 5.369575 6.083109 5.748094 35 O 5.744041 4.233618 3.663264 2.358334 1.361735 36 C 6.602712 5.144470 4.857738 3.670460 2.401048 37 H 6.681304 5.266841 5.166926 4.097348 2.754313 38 H 7.588348 6.105821 5.660411 4.366012 3.266547 39 H 6.508553 5.142338 5.020478 3.981506 2.700899 40 H 4.754194 3.417263 2.157448 1.085980 2.132464 41 H 2.861073 2.168956 1.087483 2.145585 3.434805 42 H 1.099244 2.138107 2.907910 4.179385 4.818508 43 H 1.096662 2.176044 2.928547 4.264276 4.973298 6 7 8 9 10 6 C 0.000000 7 C 1.389899 0.000000 8 C 2.360966 1.509567 0.000000 9 C 3.619958 2.486950 1.542869 0.000000 10 C 4.207856 2.834110 2.481144 1.563451 0.000000 11 H 5.198443 3.836732 3.437946 2.173926 1.096851 12 N 4.748548 3.459310 2.941162 2.508728 1.476684 13 C 4.037142 3.005661 2.539943 2.926630 2.453698 14 H 3.692105 2.735559 2.853686 3.438433 2.787505 15 H 4.942139 4.035809 3.492485 3.872860 3.379961 16 C 3.240612 2.519418 1.551494 2.504036 2.916404 17 H 3.049989 2.766953 2.187230 3.468249 3.886806 18 H 4.116286 3.458646 2.170209 2.749414 3.375965 19 C 5.936808 4.699379 3.828684 3.136652 2.458161 20 H 6.558865 5.385792 4.573800 4.122407 3.388035 21 H 5.935539 4.811716 3.650897 2.963106 2.862883 22 H 6.615584 5.301437 4.521500 3.515580 2.662462 23 C 3.982243 3.098223 2.558596 1.532644 2.620483 24 C 4.126805 3.701379 2.962632 2.518746 3.957509 25 C 3.039449 3.099148 2.588036 2.985087 4.410239 26 C 2.252344 2.309958 1.553728 2.658800 3.935792 27 H 3.154287 3.262837 2.226406 3.230831 4.557433 28 O 1.388564 2.291314 2.385767 3.763909 4.742862 29 O 3.352815 3.804207 3.629253 4.136916 5.483194 30 H 4.839321 4.532614 3.993115 3.489534 4.808418 31 H 4.795076 4.324350 3.245238 2.722365 4.218717 32 H 3.654011 2.838659 2.871593 2.181974 2.863319 33 H 5.053390 4.082904 3.504607 2.170341 2.896061 34 H 4.459465 3.430035 2.161889 1.099894 2.158625 35 O 2.475250 3.710692 4.834169 6.043791 6.509141 36 C 2.906439 4.291340 5.057201 6.355123 7.104335 37 H 2.906894 4.260255 4.814154 6.242377 7.016265 38 H 3.966072 5.341415 6.148738 7.435949 8.163498 39 H 2.893272 4.204818 4.812299 5.976848 6.899367 40 H 3.355987 3.801963 5.294842 6.116386 6.007122 41 H 3.870205 3.361989 4.732518 5.017879 4.372671 42 H 4.362620 3.157308 3.707266 3.042110 2.172336 43 H 4.534348 3.275352 3.821563 3.500125 2.153352 11 12 13 14 15 11 H 0.000000 12 N 2.067629 0.000000 13 C 3.361268 1.469758 0.000000 14 H 3.756167 2.090537 1.096033 0.000000 15 H 4.140709 2.088924 1.095492 1.756791 0.000000 16 C 3.892663 2.534315 1.541842 2.158246 2.179882 17 H 4.914626 3.456085 2.172065 2.425775 2.553231 18 H 4.168052 2.895277 2.186329 3.069955 2.478508 19 C 2.531091 1.457522 2.450025 3.339919 2.550841 20 H 3.523216 2.089706 2.678281 3.519034 2.317283 21 H 2.973505 2.177722 2.825860 3.862188 2.931190 22 H 2.262546 2.093007 3.385402 4.138881 3.565862 23 C 2.818452 3.896127 4.413404 4.776646 5.394936 24 C 4.256507 5.022738 5.246912 5.679721 6.157089 25 C 5.020543 5.306907 5.118560 5.391825 6.024348 26 C 4.784376 4.460890 3.926380 4.201350 4.745304 27 H 5.366410 4.844816 4.205991 4.657026 4.830268 28 O 5.707842 5.184443 4.379265 4.327130 5.166262 29 O 6.092134 6.425818 6.160614 6.311635 7.073301 30 H 4.969304 5.985922 6.291466 6.672465 7.224274 31 H 4.449019 5.067377 5.300256 5.918631 6.077924 32 H 3.122879 4.261165 4.724094 4.841934 5.783410 33 H 2.658795 4.183211 4.992139 5.434631 5.907360 34 H 2.490327 2.659439 3.137804 3.923723 3.861435 35 O 7.462538 7.041306 6.230153 5.633323 7.025061 36 C 8.066883 7.608580 6.716996 6.303146 7.456999 37 H 8.032077 7.330585 6.291595 5.945608 6.915594 38 H 9.119543 8.667147 7.751543 7.287804 8.461843 39 H 7.789735 7.554540 6.804051 6.519687 7.616819 40 H 6.822486 6.609369 6.105627 5.252631 6.955599 41 H 4.980587 5.033452 4.997195 4.165237 5.888695 42 H 2.309271 3.372099 4.122751 3.899032 5.109381 43 H 2.578854 2.534824 3.136234 2.697199 3.944520 16 17 18 19 20 16 C 0.000000 17 H 1.096825 0.000000 18 H 1.099297 1.767951 0.000000 19 C 3.244773 4.213704 3.093913 0.000000 20 H 3.669242 4.467889 3.482322 1.095673 0.000000 21 H 3.086707 4.075825 2.592314 1.106242 1.774840 22 H 4.202600 5.216047 4.075546 1.095996 1.769188 23 C 3.885518 4.719088 4.100256 4.454953 5.507592 24 C 4.293157 4.944035 4.311499 5.446207 6.446877 25 C 3.925897 4.258514 4.115274 5.957934 6.843224 26 C 2.578139 2.741556 2.875123 5.186426 5.914444 27 H 2.695114 2.744434 2.614683 5.329495 5.963450 28 O 3.152162 2.846559 3.733084 6.133704 6.748776 29 O 4.946498 5.104402 5.196630 7.149452 8.024582 30 H 5.373376 5.993535 5.401586 6.394788 7.427299 31 H 4.279556 4.978578 4.016142 5.210134 6.170802 32 H 4.315858 5.031993 4.762535 5.077925 6.100105 33 H 4.658925 5.592184 4.745295 4.494428 5.588054 34 H 2.638068 3.669142 2.424670 2.746697 3.728864 35 O 5.551628 5.070738 6.434897 8.317412 8.860945 36 C 5.747816 5.178389 6.457044 8.747602 9.300541 37 H 5.245617 4.531759 5.887240 8.392749 8.857456 38 H 6.808800 6.187685 7.513180 9.824603 10.358050 39 H 5.718786 5.304874 6.331116 8.619471 9.271672 40 H 6.020945 5.808719 7.071125 8.041236 8.569841 41 H 5.415229 5.602303 6.445951 6.457160 7.010396 42 H 4.581978 5.312771 5.289253 4.482436 5.318049 43 H 4.101386 4.731957 4.901971 3.822404 4.365452 21 22 23 24 25 21 H 0.000000 22 H 1.776447 0.000000 23 C 4.230912 4.577607 0.000000 24 C 4.956538 5.705183 1.544809 0.000000 25 C 5.507985 6.439891 2.512160 1.519629 0.000000 26 C 4.782299 5.883172 3.022151 2.597349 1.546845 27 H 4.745143 6.106089 3.727235 3.074551 2.166003 28 O 5.885711 6.894238 4.111689 3.783333 2.439166 29 O 6.718151 7.625035 3.482981 2.405776 1.212777 30 H 5.918072 6.541247 2.207769 1.093695 2.129548 31 H 4.528462 5.490921 2.169073 1.101085 2.149377 32 H 5.038734 5.176434 1.096617 2.168456 2.739991 33 H 4.279604 4.363853 1.097328 2.174854 3.461735 34 H 2.227901 3.145776 2.127718 2.743154 3.399761 35 O 8.382500 8.988466 6.153514 6.126793 4.854375 36 C 8.636520 9.482617 6.414011 6.043777 4.601804 37 H 8.232351 9.216923 6.519572 6.120040 4.644948 38 H 9.723042 10.561330 7.438196 7.023703 5.578436 39 H 8.420209 9.295155 5.826402 5.279911 3.835383 40 H 8.414645 8.517928 6.237107 6.777480 5.933351 41 H 7.046970 6.712024 5.251848 6.299844 5.971991 42 H 5.006396 4.413107 3.131378 4.583125 4.967500 43 H 4.611457 3.931495 4.251703 5.641130 5.811590 26 27 28 29 30 26 C 0.000000 27 H 1.096566 0.000000 28 O 1.447736 2.057108 0.000000 29 O 2.409889 2.941230 2.713231 0.000000 30 H 3.510405 3.984890 4.528500 2.519073 0.000000 31 H 2.882499 2.977996 4.246203 3.086203 1.775656 32 H 3.321942 4.233979 4.079341 3.452066 2.544674 33 H 4.054789 4.647103 5.201542 4.373937 2.520475 34 H 3.047901 3.262917 4.337306 4.607779 3.728267 35 O 4.412355 5.149156 3.094086 4.558908 6.568052 36 C 4.216849 4.730255 2.840938 4.111490 6.445961 37 H 3.953845 4.265752 2.541678 4.335656 6.661282 38 H 5.281040 5.743464 3.916663 4.954429 7.342368 39 H 3.769783 4.303818 2.600812 3.162522 5.568390 40 H 5.554940 6.508048 4.619776 5.911979 7.204951 41 H 5.604534 6.610537 5.239997 6.356369 6.803257 42 H 4.885431 5.806581 5.324989 5.727813 5.095714 43 H 5.253866 6.045717 5.548123 6.671591 6.370914 31 32 33 34 35 31 H 0.000000 32 H 3.071710 0.000000 33 H 2.523027 1.762425 0.000000 34 H 2.487735 3.055424 2.435483 0.000000 35 O 6.908165 5.580053 7.198744 6.917398 0.000000 36 C 6.712900 6.004933 7.490785 7.085037 1.430002 37 H 6.639063 6.269966 7.615570 6.858831 2.093370 38 H 7.706142 6.980705 8.502389 8.171756 2.015315 39 H 5.971937 5.444290 6.876948 6.675262 2.093411 40 H 7.678017 5.417631 7.103259 7.158028 2.518617 41 H 7.140931 4.444293 5.864882 6.070287 4.502725 42 H 5.258849 2.580322 3.341332 3.968387 6.130117 43 H 6.141932 3.953778 4.566926 4.278905 6.309623 36 37 38 39 40 36 C 0.000000 37 H 1.095296 0.000000 38 H 1.091981 1.788364 0.000000 39 H 1.093927 1.782115 1.792035 0.000000 40 H 3.939715 4.502311 4.391114 4.374499 0.000000 41 H 5.787950 6.155410 6.504459 5.979421 2.472333 42 H 7.017935 7.242684 7.963854 6.818792 4.966167 43 H 7.275932 7.309455 8.226691 7.309573 5.038749 41 42 43 41 H 0.000000 42 H 2.946578 0.000000 43 H 2.890982 1.753556 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606630 -1.488854 1.455843 2 6 0 0.173712 -1.530113 0.956576 3 6 0 -0.828342 -2.410649 1.400868 4 6 0 -2.141942 -2.273363 0.952817 5 6 0 -2.550617 -1.245372 0.076136 6 6 0 -1.544657 -0.380604 -0.363674 7 6 0 -0.232288 -0.562699 0.056263 8 6 0 0.639582 0.486611 -0.589944 9 6 0 1.761650 0.885420 0.391055 10 6 0 2.513304 -0.438223 0.747936 11 1 0 3.325957 -0.196515 1.443821 12 7 0 3.159550 -1.023003 -0.444119 13 6 0 2.213950 -1.263794 -1.543232 14 1 0 1.583493 -2.118505 -1.272530 15 1 0 2.787138 -1.565707 -2.426639 16 6 0 1.302520 -0.066387 -1.879068 17 1 0 0.533354 -0.377982 -2.596227 18 1 0 1.880974 0.740000 -2.351917 19 6 0 4.371319 -0.326593 -0.857640 20 1 0 4.866440 -0.906980 -1.644092 21 1 0 4.224880 0.699087 -1.245336 22 1 0 5.060295 -0.263180 -0.007642 23 6 0 1.240793 1.694549 1.583957 24 6 0 0.457059 2.926794 1.080199 25 6 0 -0.757374 2.483319 0.281605 26 6 0 -0.472640 1.526321 -0.899840 27 1 0 -0.268027 2.122296 -1.797282 28 8 0 -1.660184 0.743693 -1.170347 29 8 0 -1.888382 2.825690 0.554423 30 1 0 0.110161 3.564635 1.898118 31 1 0 1.114126 3.529307 0.433959 32 1 0 0.585538 1.085312 2.218023 33 1 0 2.078436 2.021991 2.212657 34 1 0 2.478693 1.529599 -0.138709 35 8 0 -3.876309 -1.200907 -0.231899 36 6 0 -4.372079 -0.077423 -0.964634 37 1 0 -3.942209 -0.037970 -1.971275 38 1 0 -5.451280 -0.230186 -1.031060 39 1 0 -4.155927 0.862431 -0.448273 40 1 0 -2.915899 -2.947349 1.307903 41 1 0 -0.591390 -3.198989 2.111497 42 1 0 1.594578 -1.268592 2.532726 43 1 0 2.099333 -2.463125 1.352356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4776955 0.2692051 0.2210440 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1980.0872979011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.07D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000942 0.000462 -0.000849 Ang= -0.15 deg. 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) = -978.949596642 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000007059 0.000016935 0.000030843 2 6 0.000032475 -0.000027814 -0.000061228 3 6 -0.000191164 -0.000056469 0.000052678 4 6 0.000043990 -0.000010482 0.000146728 5 6 -0.000063932 0.000410597 0.000290537 6 6 0.000141247 0.000032799 -0.000219037 7 6 0.000170349 0.000061005 0.000167718 8 6 0.000015197 0.000052565 -0.000029183 9 6 0.000035955 -0.000103756 0.000038870 10 6 -0.000021519 -0.000052004 0.000019738 11 1 0.000008622 -0.000019823 -0.000010578 12 7 0.000007558 0.000034207 0.000051444 13 6 0.000001619 -0.000057295 0.000008507 14 1 -0.000001715 0.000033070 0.000009539 15 1 -0.000008980 -0.000015945 0.000016822 16 6 -0.000013849 -0.000004333 -0.000003567 17 1 0.000000297 0.000008675 0.000010672 18 1 -0.000016130 0.000003543 0.000000543 19 6 -0.000020759 -0.000041170 -0.000006995 20 1 -0.000015266 -0.000009903 0.000006682 21 1 0.000005782 -0.000015751 0.000006380 22 1 -0.000000813 -0.000022449 -0.000003831 23 6 0.000084767 -0.000005452 -0.000177737 24 6 -0.000152382 0.000156802 0.000105260 25 6 -0.000158890 -0.000344201 -0.000357973 26 6 0.000102753 -0.000006214 0.000165355 27 1 0.000023921 0.000011182 -0.000002734 28 8 -0.000572734 -0.000115936 -0.000446359 29 8 0.000172924 0.000137230 0.000339414 30 1 0.000025323 0.000031216 -0.000056568 31 1 0.000083457 -0.000004638 -0.000001652 32 1 0.000012823 0.000004222 0.000029137 33 1 -0.000001661 -0.000023040 0.000014262 34 1 -0.000009282 0.000022501 -0.000028163 35 8 -0.000100484 -0.000526215 -0.000484515 36 6 0.000107007 0.000096780 0.000314869 37 1 0.000232954 0.000183202 0.000208744 38 1 0.000111261 0.000040852 -0.000007416 39 1 -0.000096212 0.000113919 -0.000124473 40 1 0.000039304 0.000025471 -0.000008312 41 1 0.000005163 -0.000000249 0.000042042 42 1 -0.000010601 0.000002913 -0.000029959 43 1 -0.000001314 -0.000016549 -0.000016502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572734 RMS 0.000137895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560414 RMS 0.000158008 Search for a local minimum. Step number 18 out of a maximum of 258 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 11 12 13 14 15 16 17 18 DE= -5.43D-05 DEPred=-5.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 8.4643D-01 2.3158D-01 Trust test= 1.01D+00 RLast= 7.72D-02 DXMaxT set to 5.03D-01 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00133 0.00311 0.00542 0.00603 0.00757 Eigenvalues --- 0.00923 0.01089 0.01248 0.01304 0.01785 Eigenvalues --- 0.01912 0.02094 0.02397 0.02449 0.02536 Eigenvalues --- 0.02645 0.02780 0.02817 0.02827 0.02947 Eigenvalues --- 0.03277 0.03533 0.03789 0.04024 0.04212 Eigenvalues --- 0.04233 0.04539 0.04633 0.04788 0.04850 Eigenvalues --- 0.05018 0.05424 0.05603 0.05786 0.05848 Eigenvalues --- 0.06044 0.06553 0.06758 0.06858 0.07352 Eigenvalues --- 0.07633 0.07806 0.07906 0.07958 0.08155 Eigenvalues --- 0.08439 0.09159 0.09583 0.09726 0.09825 Eigenvalues --- 0.10151 0.10461 0.10804 0.11091 0.11355 Eigenvalues --- 0.12392 0.14490 0.14639 0.15967 0.15971 Eigenvalues --- 0.15998 0.16002 0.16006 0.16035 0.16066 Eigenvalues --- 0.16870 0.17167 0.17621 0.17904 0.20233 Eigenvalues --- 0.20385 0.22580 0.22941 0.23849 0.24545 Eigenvalues --- 0.24868 0.25111 0.25552 0.26260 0.26664 Eigenvalues --- 0.27021 0.27318 0.27863 0.28549 0.29246 Eigenvalues --- 0.29423 0.30379 0.31725 0.31801 0.31868 Eigenvalues --- 0.31940 0.31946 0.32010 0.32033 0.32049 Eigenvalues --- 0.32060 0.32064 0.32092 0.32104 0.32126 Eigenvalues --- 0.32136 0.32347 0.32497 0.33273 0.33328 Eigenvalues --- 0.33839 0.34293 0.34570 0.34867 0.35459 Eigenvalues --- 0.36316 0.37281 0.42623 0.43650 0.46578 Eigenvalues --- 0.47201 0.50706 0.50926 0.53892 0.55240 Eigenvalues --- 0.55967 0.63482 0.90593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.01221322D-05. DidBck=F Rises=F RFO-DIIS coefs: 6.19077 -4.86764 -0.42603 -0.02671 0.12961 Iteration 1 RMS(Cart)= 0.05721174 RMS(Int)= 0.00471109 Iteration 2 RMS(Cart)= 0.01477484 RMS(Int)= 0.00023515 Iteration 3 RMS(Cart)= 0.00038385 RMS(Int)= 0.00001278 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86854 -0.00004 0.00041 -0.00005 0.00038 2.86892 R2 2.94398 -0.00010 0.00052 -0.00023 0.00030 2.94428 R3 2.07727 0.00002 -0.00001 0.00001 0.00000 2.07727 R4 2.07239 0.00001 -0.00009 0.00004 -0.00005 2.07234 R5 2.65697 -0.00020 0.00000 0.00007 0.00007 2.65704 R6 2.61253 -0.00001 0.00003 -0.00023 -0.00023 2.61231 R7 2.63557 -0.00019 0.00042 -0.00005 0.00039 2.63596 R8 2.05505 -0.00001 -0.00007 0.00009 0.00002 2.05506 R9 2.66736 -0.00009 -0.00011 0.00027 0.00018 2.66754 R10 2.05220 0.00003 0.00002 -0.00007 -0.00005 2.05215 R11 2.64103 0.00049 0.00057 -0.00033 0.00023 2.64127 R12 2.57331 -0.00007 -0.00143 0.00059 -0.00084 2.57246 R13 2.62653 0.00009 0.00023 -0.00022 0.00000 2.62653 R14 2.62401 0.00029 0.00030 -0.00003 0.00029 2.62430 R15 2.85267 0.00013 0.00004 0.00046 0.00048 2.85315 R16 2.91560 0.00000 0.00090 -0.00021 0.00068 2.91628 R17 2.93190 0.00001 -0.00028 -0.00035 -0.00063 2.93127 R18 2.93612 -0.00007 -0.00128 0.00086 -0.00045 2.93567 R19 2.95449 -0.00004 -0.00025 0.00045 0.00020 2.95469 R20 2.89628 0.00008 0.00051 -0.00033 0.00019 2.89647 R21 2.07850 0.00002 0.00003 -0.00003 -0.00001 2.07849 R22 2.07275 0.00001 -0.00012 0.00011 -0.00001 2.07274 R23 2.79053 -0.00002 0.00011 -0.00004 0.00007 2.79060 R24 2.77744 0.00001 0.00018 0.00005 0.00023 2.77767 R25 2.75432 0.00003 0.00009 0.00001 0.00010 2.75442 R26 2.07120 -0.00001 -0.00019 0.00008 -0.00011 2.07109 R27 2.07018 0.00001 -0.00001 -0.00002 -0.00003 2.07015 R28 2.91366 0.00000 0.00017 -0.00011 0.00006 2.91372 R29 2.07270 0.00000 -0.00015 -0.00004 -0.00019 2.07251 R30 2.07737 0.00002 0.00003 0.00006 0.00009 2.07746 R31 2.07052 0.00000 0.00003 0.00000 0.00004 2.07056 R32 2.09049 -0.00001 -0.00002 -0.00009 -0.00012 2.09038 R33 2.07113 0.00001 -0.00012 0.00008 -0.00004 2.07110 R34 2.91927 0.00014 -0.00080 0.00052 -0.00026 2.91900 R35 2.07231 0.00003 -0.00009 0.00006 -0.00003 2.07228 R36 2.07365 -0.00003 0.00032 -0.00016 0.00016 2.07381 R37 2.87168 0.00005 -0.00032 -0.00032 -0.00064 2.87105 R38 2.06678 0.00002 -0.00005 -0.00002 -0.00007 2.06672 R39 2.08075 -0.00008 0.00027 -0.00038 -0.00011 2.08064 R40 2.92311 -0.00013 -0.00113 0.00023 -0.00091 2.92220 R41 2.29182 0.00039 0.00011 0.00046 0.00058 2.29239 R42 2.07221 -0.00002 0.00007 0.00002 0.00009 2.07230 R43 2.73582 -0.00030 0.00003 -0.00040 -0.00037 2.73545 R44 2.70231 -0.00001 0.00204 0.00079 0.00283 2.70514 R45 2.06981 -0.00030 -0.00189 0.00052 -0.00137 2.06843 R46 2.06355 0.00003 -0.00015 0.00027 0.00012 2.06367 R47 2.06722 0.00015 0.00117 -0.00041 0.00076 2.06799 A1 2.00232 0.00000 -0.00004 0.00024 0.00020 2.00252 A2 1.89369 0.00001 -0.00026 0.00038 0.00011 1.89380 A3 1.94864 0.00002 0.00007 -0.00014 -0.00006 1.94858 A4 1.89273 -0.00001 0.00045 -0.00037 0.00008 1.89282 A5 1.87002 -0.00001 -0.00028 -0.00010 -0.00038 1.86964 A6 1.84979 0.00000 0.00008 -0.00004 0.00004 1.84983 A7 2.19673 -0.00007 0.00048 0.00024 0.00075 2.19748 A8 2.06280 0.00010 0.00002 -0.00021 -0.00020 2.06260 A9 2.02053 -0.00003 -0.00051 -0.00004 -0.00057 2.01996 A10 2.10377 0.00010 0.00033 0.00001 0.00033 2.10410 A11 2.10041 -0.00001 -0.00002 -0.00001 -0.00004 2.10037 A12 2.07889 -0.00009 -0.00042 0.00000 -0.00043 2.07846 A13 2.14590 0.00012 0.00003 0.00013 0.00017 2.14606 A14 2.10031 -0.00009 -0.00055 0.00009 -0.00047 2.09984 A15 2.03615 -0.00003 0.00046 -0.00024 0.00021 2.03636 A16 2.02383 -0.00011 0.00005 -0.00060 -0.00061 2.02322 A17 2.03325 -0.00113 -0.00101 0.00187 0.00080 2.03405 A18 2.22603 0.00124 0.00116 -0.00123 -0.00013 2.22590 A19 2.09843 -0.00017 -0.00034 0.00072 0.00036 2.09879 A20 2.24457 0.00040 0.00037 0.00000 0.00040 2.24496 A21 1.93924 -0.00022 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-0.99394 0.00015 0.14279 0.01250 0.15529 -0.83865 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.512045 0.001800 NO RMS Displacement 0.067920 0.001200 NO Predicted change in Energy=-1.359496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037082 0.141636 -0.103826 2 6 0 0.088442 -0.084733 1.396490 3 6 0 1.254504 -0.211552 2.171841 4 6 0 1.176540 -0.288926 3.562400 5 6 0 -0.043647 -0.216182 4.268422 6 6 0 -1.196807 -0.108548 3.485992 7 6 0 -1.101519 -0.070777 2.099877 8 6 0 -2.490151 0.031866 1.516162 9 6 0 -2.437038 0.890921 0.235240 10 6 0 -1.398829 0.197394 -0.705956 11 1 0 -1.333901 0.777113 -1.634816 12 7 0 -1.853192 -1.151421 -1.099601 13 6 0 -2.137592 -2.014740 0.055534 14 1 0 -1.183832 -2.296657 0.515993 15 1 0 -2.592392 -2.940448 -0.313641 16 6 0 -3.032654 -1.369833 1.132724 17 1 0 -3.068979 -2.016315 2.017906 18 1 0 -4.063421 -1.261561 0.766178 19 6 0 -2.913044 -1.147161 -2.100214 20 1 0 -3.079688 -2.172437 -2.448897 21 1 0 -3.888402 -0.749848 -1.761903 22 1 0 -2.594457 -0.550586 -2.962633 23 6 0 -2.179992 2.372952 0.529891 24 6 0 -3.229275 2.898549 1.534261 25 6 0 -3.098421 2.157152 2.853903 26 6 0 -3.201472 0.616658 2.767312 27 1 0 -4.255906 0.324917 2.842271 28 8 0 -2.515073 0.031668 3.899571 29 8 0 -2.892705 2.718153 3.909614 30 1 0 -3.118402 3.968235 1.733183 31 1 0 -4.236218 2.730019 1.122046 32 1 0 -1.176171 2.525430 0.944176 33 1 0 -2.233157 2.956559 -0.397950 34 1 0 -3.414158 0.834042 -0.266520 35 8 0 0.035525 -0.265163 5.626525 36 6 0 -1.051470 0.261360 6.394905 37 1 0 -1.921501 -0.401892 6.359912 38 1 0 -0.676170 0.323749 7.418536 39 1 0 -1.348056 1.253049 6.039730 40 1 0 2.080898 -0.366208 4.158603 41 1 0 2.231956 -0.227681 1.695430 42 1 0 0.546797 1.088581 -0.331470 43 1 0 0.585925 -0.635515 -0.649191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518166 0.000000 3 C 2.604903 1.406042 0.000000 4 C 3.863283 2.432451 1.394890 0.000000 5 C 4.387608 2.877972 2.465942 1.411600 0.000000 6 C 3.804191 2.453253 2.783258 2.381417 1.397698 7 C 2.489546 1.382373 2.361322 2.715900 2.417194 8 C 3.003883 2.584000 3.809410 4.211249 3.690779 9 C 2.607234 2.945921 4.312002 5.051730 4.818772 10 C 1.558047 2.590723 3.935623 5.008781 5.172234 11 H 2.151129 3.457549 4.708284 5.869395 6.123692 12 N 2.497339 3.337399 4.609063 5.626493 5.741498 13 C 3.066685 3.237022 4.385950 5.124452 5.036650 14 H 2.796440 2.699363 3.610399 4.345449 4.439496 15 H 4.056772 4.273935 5.331333 6.021553 5.908725 16 C 3.638251 3.385600 4.560823 4.978854 4.483043 17 H 4.336602 3.753194 4.687576 4.836710 4.178270 18 H 4.420407 4.361213 5.599887 6.018477 5.432966 19 C 3.788114 4.729123 6.041050 7.037504 7.046964 20 H 4.535256 5.402087 6.631856 7.602550 7.626720 21 H 4.353548 5.121826 6.497198 7.363034 7.171594 22 H 3.946764 5.139739 6.425906 7.540884 7.675065 23 C 3.208705 3.454997 4.601241 5.248620 5.024361 24 C 4.577443 4.463877 5.493952 5.803839 5.227371 25 C 4.758345 4.160072 5.002391 4.975998 4.118886 26 C 4.354000 3.632442 4.571240 4.540840 3.594275 27 H 5.209878 4.596896 5.576907 5.514241 4.479936 28 O 4.748977 3.613482 4.153784 3.720816 2.511062 29 O 5.597303 4.802000 5.366783 5.071670 4.105630 30 H 5.289097 5.179166 6.065093 6.317910 5.778486 31 H 5.144277 5.167285 6.316877 6.660879 6.013106 32 H 2.872763 2.935436 3.860882 4.506766 4.455295 33 H 3.628262 4.226025 5.366985 6.151713 6.052707 34 H 3.523770 3.984715 5.369849 6.082449 5.747088 35 O 5.744772 4.234212 3.663826 2.358621 1.361290 36 C 6.590355 5.138417 4.834814 3.645535 2.401183 37 H 6.775793 5.364328 5.259579 4.175726 2.816940 38 H 7.558295 6.084121 5.616213 4.321769 3.258040 39 H 6.395087 5.041118 4.886608 3.858554 2.645308 40 H 4.754302 3.417364 2.157328 1.085953 2.132664 41 H 2.862026 2.168976 1.087493 2.145514 3.434936 42 H 1.099244 2.138364 2.908223 4.178076 4.817680 43 H 1.096638 2.176157 2.930011 4.266901 4.975452 6 7 8 9 10 6 C 0.000000 7 C 1.389900 0.000000 8 C 2.360654 1.509820 0.000000 9 C 3.620014 2.487036 1.543229 0.000000 10 C 4.207950 2.834256 2.481167 1.563556 0.000000 11 H 5.198641 3.836776 3.438163 2.174160 1.096845 12 N 4.748273 3.459691 2.940765 2.508752 1.476721 13 C 4.035676 3.005291 2.538961 2.926572 2.453401 14 H 3.689022 2.733131 2.851109 3.436568 2.785619 15 H 4.940094 4.035193 3.491888 3.873603 3.380024 16 C 3.240223 2.520359 1.551159 2.504245 2.916561 17 H 3.049570 2.768164 2.186740 3.468323 3.887072 18 H 4.116346 3.459708 2.170394 2.749581 3.375764 19 C 5.935477 4.699042 3.827155 3.136033 2.458583 20 H 6.559557 5.387158 4.574734 4.123318 3.388101 21 H 5.932651 4.810529 3.648546 2.964314 2.865356 22 H 6.613138 5.299820 4.517713 3.511284 2.661126 23 C 3.982842 3.098350 2.559221 1.532746 2.621180 24 C 4.121021 3.696506 2.960490 2.519060 3.957947 25 C 3.024743 3.085423 2.583870 2.982979 4.404754 26 C 2.249690 2.308211 1.553492 2.659129 3.935593 27 H 3.156003 3.264640 2.227630 3.228815 4.557309 28 O 1.388717 2.290748 2.383540 3.764535 4.741766 29 O 3.323517 3.776457 3.620332 4.128854 5.467118 30 H 4.835808 4.529448 3.992092 3.489692 4.808905 31 H 4.783694 4.315895 3.237918 2.721352 4.219782 32 H 3.660478 2.842799 2.876034 2.182658 2.862213 33 H 5.055087 4.084667 3.504810 2.170105 2.898958 34 H 4.459425 3.430281 2.162228 1.099891 2.158698 35 O 2.474883 3.710512 4.833461 6.042851 6.509350 36 C 2.935937 4.308141 5.091621 6.344889 7.109639 37 H 2.978363 4.350851 4.896266 6.280824 7.110472 38 H 3.990344 5.350206 6.181726 7.417687 8.157547 39 H 2.898000 4.163621 4.822690 5.916851 6.827977 40 H 3.355911 3.801764 5.294850 6.114319 6.007501 41 H 3.869977 3.361585 4.732631 5.018260 4.373779 42 H 4.364206 3.157928 3.708563 3.043600 2.172536 43 H 4.533825 3.274717 3.820522 3.500076 2.153185 11 12 13 14 15 11 H 0.000000 12 N 2.067694 0.000000 13 C 3.361197 1.469878 0.000000 14 H 3.754538 2.090395 1.095973 0.000000 15 H 4.141203 2.089203 1.095477 1.756930 0.000000 16 C 3.892867 2.534189 1.541875 2.158125 2.180054 17 H 4.914886 3.456158 2.172184 2.426544 2.552894 18 H 4.167882 2.894543 2.186575 3.070187 2.479637 19 C 2.532413 1.457577 2.449749 3.340068 2.551577 20 H 3.522832 2.089824 2.680409 3.521402 2.320909 21 H 2.978797 2.177609 2.822829 3.859550 2.928453 22 H 2.261611 2.093171 3.385529 4.139984 3.567717 23 C 2.819314 3.896569 4.413462 4.774702 5.395725 24 C 4.258636 5.023255 5.245837 5.675462 6.157455 25 C 5.016636 5.303532 5.114561 5.382182 6.022867 26 C 4.784590 4.460603 3.925536 4.198418 4.745130 27 H 5.365342 4.846748 4.210362 4.660671 4.836287 28 O 5.707915 5.179721 4.371143 4.317627 5.156608 29 O 6.077681 6.414548 6.150154 6.291679 7.067237 30 H 4.971028 5.986343 6.290666 6.668807 7.224686 31 H 4.453939 5.067554 5.296642 5.912008 6.075983 32 H 3.119726 4.260823 4.725162 4.841066 5.784774 33 H 2.662421 4.184756 4.992854 5.434395 5.908541 34 H 2.490571 2.659455 3.138295 3.922748 3.863198 35 O 7.462488 7.042263 6.230520 5.633057 7.024860 36 C 8.051222 7.668528 6.822602 6.412688 7.591482 37 H 8.102530 7.497386 6.511002 6.187542 7.171518 38 H 9.088527 8.724687 7.862447 7.400631 8.608917 39 H 7.689303 7.550278 6.863848 6.568033 7.713567 40 H 6.821417 6.613798 6.111340 5.258678 6.961847 41 H 4.981514 5.035269 4.997578 4.164054 5.888108 42 H 2.309274 3.371584 4.121446 3.895267 5.107632 43 H 2.579283 2.533440 3.133121 2.692413 3.940433 16 17 18 19 20 16 C 0.000000 17 H 1.096724 0.000000 18 H 1.099345 1.767877 0.000000 19 C 3.242805 4.211729 3.090738 0.000000 20 H 3.670749 4.469543 3.483409 1.095692 0.000000 21 H 3.081485 4.069686 2.585280 1.106180 1.774751 22 H 4.199421 5.213377 4.070304 1.095977 1.769117 23 C 3.885728 4.719126 4.100345 4.454886 5.508466 24 C 4.291733 4.941203 4.311875 5.447676 6.450025 25 C 3.925099 4.256475 4.120367 5.957863 6.845830 26 C 2.578085 2.740750 2.876665 5.185273 5.916310 27 H 2.700198 2.751316 2.619947 5.329019 5.967975 28 O 3.144445 2.835791 3.726657 6.127433 6.743880 29 O 4.943919 5.101452 5.204795 7.145565 8.023933 30 H 5.372418 5.991523 5.401752 6.395653 7.429613 31 H 4.272876 4.969175 4.011136 5.212127 6.174404 32 H 4.319161 5.036175 4.765417 5.076708 6.099694 33 H 4.658307 5.591460 4.743163 4.494493 5.588345 34 H 2.638275 3.669098 2.424780 2.745671 3.730088 35 O 5.552320 5.072140 6.435614 8.317119 8.863108 36 C 5.854607 5.330691 6.563056 8.810019 9.394140 37 H 5.430935 4.772430 6.051174 8.550574 9.059323 38 H 6.923342 6.353600 7.631549 9.888063 10.458206 39 H 5.813440 5.461262 6.442579 8.629536 9.316077 40 H 6.025912 5.816069 7.075511 8.045006 8.576314 41 H 5.416389 5.603848 6.447030 6.459365 7.012210 42 H 4.582590 5.313547 5.289812 4.483023 5.316872 43 H 4.099824 4.730575 4.900166 3.822308 4.363231 21 22 23 24 25 21 H 0.000000 22 H 1.776443 0.000000 23 C 4.233540 4.573465 0.000000 24 C 4.960841 5.702770 1.544670 0.000000 25 C 5.511840 6.435675 2.508210 1.519292 0.000000 26 C 4.780481 5.879047 3.022258 2.593880 1.546363 27 H 4.742214 6.101133 3.721689 3.064056 2.167254 28 O 5.877847 6.887319 4.116872 3.784677 2.439548 29 O 6.721945 7.615864 3.471261 2.405852 1.213081 30 H 5.921894 6.537962 2.207590 1.093660 2.129892 31 H 4.532947 5.490205 2.169380 1.101026 2.149905 32 H 5.040486 5.170741 1.096603 2.168560 2.734544 33 H 4.282248 4.359840 1.097411 2.174639 3.458653 34 H 2.229301 3.139765 2.127365 2.745758 3.404020 35 O 8.379796 8.987319 6.151735 6.116748 4.834941 36 C 8.695069 9.518591 6.334885 5.943354 4.508073 37 H 8.363829 9.347985 6.461866 5.990833 4.497326 38 H 9.785269 10.593061 7.342625 6.911774 5.483114 39 H 8.445734 9.265482 5.683716 5.152272 3.745754 40 H 8.416181 8.520853 6.231029 6.763412 5.907193 41 H 7.048730 6.715362 5.252338 6.294786 5.953352 42 H 5.009685 4.413317 3.134793 4.584283 4.957425 43 H 4.612028 3.933708 4.253399 5.640285 5.800436 26 27 28 29 30 26 C 0.000000 27 H 1.096614 0.000000 28 O 1.447538 2.057760 0.000000 29 O 2.411736 2.953831 2.712915 0.000000 30 H 3.508475 3.974640 4.533630 2.520020 0.000000 31 H 2.871219 2.957039 4.237698 3.094464 1.776564 32 H 3.327022 4.234358 4.092171 3.431830 2.544893 33 H 4.053597 4.638543 5.206068 4.364281 2.519697 34 H 3.049037 3.260725 4.336873 4.611061 3.729538 35 O 4.408044 5.149431 3.094516 4.519124 6.559499 36 C 4.231805 4.784732 2.901997 3.950019 6.304347 37 H 3.947473 4.283864 2.567797 4.084345 6.475894 38 H 5.300644 5.810053 3.981205 4.791527 7.181227 39 H 3.814297 4.420494 2.726533 3.011621 5.390057 40 H 5.550238 6.508876 4.620428 5.857645 7.190465 41 H 5.602140 6.611578 5.240209 6.312107 6.799520 42 H 4.886172 5.807045 5.328585 5.698462 5.097929 43 H 5.252124 6.046161 5.545499 6.643091 6.371205 31 32 33 34 35 31 H 0.000000 32 H 3.072033 0.000000 33 H 2.524670 1.761929 0.000000 34 H 2.489705 3.055350 2.432512 0.000000 35 O 6.892694 5.583906 7.198659 6.916396 0.000000 36 C 6.636260 5.903559 7.402929 7.091180 1.431500 37 H 6.527022 6.201203 7.552814 6.903996 2.094397 38 H 7.622983 6.856729 8.393649 8.174170 2.016093 39 H 5.891226 5.254824 6.717818 6.649296 2.095234 40 H 7.662458 5.413188 7.100283 7.156672 2.519634 41 H 7.135407 4.445147 5.870167 6.070841 4.503245 42 H 5.261584 2.580780 3.349911 3.969657 6.131209 43 H 6.141430 3.954159 4.573110 4.278633 6.310682 36 37 38 39 40 36 C 0.000000 37 H 1.094569 0.000000 38 H 1.092045 1.788320 0.000000 39 H 1.094331 1.780500 1.793358 0.000000 40 H 3.899566 4.567957 4.324885 4.233009 0.000000 41 H 5.753704 6.248115 6.443230 5.820824 2.471685 42 H 6.962964 7.286192 7.883096 6.649039 4.962925 43 H 7.287299 7.447771 8.222000 7.214474 5.042058 41 42 43 41 H 0.000000 42 H 2.946291 0.000000 43 H 2.893613 1.753563 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602305 -1.482945 1.459734 2 6 0 0.178109 -1.536497 0.936641 3 6 0 -0.823166 -2.427839 1.360804 4 6 0 -2.132213 -2.296551 0.897254 5 6 0 -2.536190 -1.268602 0.018199 6 6 0 -1.528455 -0.400119 -0.410480 7 6 0 -0.222229 -0.569900 0.033106 8 6 0 0.650086 0.490065 -0.595461 9 6 0 1.750728 0.897508 0.406605 10 6 0 2.509922 -0.419651 0.771878 11 1 0 3.307884 -0.172284 1.482608 12 7 0 3.182622 -0.993283 -0.410968 13 6 0 2.257727 -1.240654 -1.526279 14 1 0 1.630703 -2.101428 -1.267306 15 1 0 2.848134 -1.535563 -2.400646 16 6 0 1.340942 -0.050882 -1.874596 17 1 0 0.587603 -0.367221 -2.606179 18 1 0 1.919771 0.762775 -2.334466 19 6 0 4.392848 -0.281805 -0.802994 20 1 0 4.909961 -0.856678 -1.579303 21 1 0 4.240266 0.741294 -1.194941 22 1 0 5.065180 -0.208373 0.059411 23 6 0 1.200924 1.697783 1.592600 24 6 0 0.406889 2.919233 1.079205 25 6 0 -0.790421 2.453637 0.268084 26 6 0 -0.468722 1.517772 -0.920152 27 1 0 -0.253552 2.127183 -1.806089 28 8 0 -1.637467 0.719764 -1.224429 29 8 0 -1.932432 2.758628 0.540772 30 1 0 0.040755 3.551792 1.892781 31 1 0 1.062588 3.530211 0.439656 32 1 0 0.546196 1.078857 2.217741 33 1 0 2.024996 2.036618 2.233231 34 1 0 2.470082 1.551012 -0.108393 35 8 0 -3.854723 -1.239864 -0.319078 36 6 0 -4.412984 -0.010339 -0.794267 37 1 0 -4.083488 0.208068 -1.814959 38 1 0 -5.494454 -0.161287 -0.780145 39 1 0 -4.139758 0.828754 -0.147097 40 1 0 -2.906759 -2.974542 1.243233 41 1 0 -0.591209 -3.215885 2.073418 42 1 0 1.570378 -1.268338 2.537353 43 1 0 2.106749 -2.451498 1.359463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4833477 0.2687831 0.2207334 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1980.9629425615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.06D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003427 0.002580 -0.003556 Ang= -0.64 deg. 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) = -978.949637128 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004031 -0.000001269 0.000074173 2 6 0.000016715 -0.000026774 0.000101694 3 6 0.000089802 0.000053746 -0.000045514 4 6 -0.000207866 -0.000012218 -0.000260546 5 6 0.000462227 -0.000346849 -0.000702205 6 6 -0.000215558 0.000159028 0.000290093 7 6 -0.000116393 0.000113739 0.000029866 8 6 0.000153363 -0.000027592 -0.000408895 9 6 -0.000021521 -0.000036180 0.000187718 10 6 -0.000033090 -0.000045863 0.000016053 11 1 0.000018571 -0.000017579 -0.000000289 12 7 -0.000051679 -0.000016410 0.000006448 13 6 -0.000015078 -0.000034032 -0.000013828 14 1 -0.000022228 -0.000014423 -0.000004896 15 1 -0.000008905 -0.000013190 -0.000003593 16 6 0.000008158 -0.000051411 -0.000019746 17 1 0.000009970 -0.000008642 0.000023296 18 1 0.000023591 0.000012881 0.000015272 19 6 0.000004458 -0.000030568 0.000008823 20 1 -0.000013506 -0.000024578 0.000035910 21 1 -0.000005950 0.000012817 0.000000735 22 1 0.000020037 -0.000025305 0.000000224 23 6 0.000230332 0.000044844 -0.000510893 24 6 -0.000335701 0.000167088 0.000318832 25 6 -0.000223286 -0.000240791 -0.000386616 26 6 -0.000120875 -0.000079063 0.000730482 27 1 0.000083867 -0.000022102 -0.000031667 28 8 0.000707159 0.000229529 0.000603551 29 8 0.000131784 0.000169102 0.000165680 30 1 0.000043459 0.000044513 -0.000113066 31 1 0.000140918 0.000049162 -0.000055420 32 1 -0.000009038 -0.000005928 0.000104564 33 1 -0.000008632 -0.000063187 0.000046198 34 1 0.000009053 -0.000001209 -0.000033489 35 8 -0.000253437 0.000372717 0.000476386 36 6 -0.000136625 -0.000453423 -0.000591683 37 1 -0.000143549 -0.000029524 -0.000070807 38 1 -0.000174724 0.000130004 0.000110373 39 1 -0.000036428 0.000149687 -0.000131336 40 1 -0.000014849 -0.000036540 0.000034061 41 1 0.000005484 -0.000026551 -0.000013059 42 1 -0.000001750 -0.000003421 0.000018832 43 1 0.000015752 -0.000014229 -0.000001714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730482 RMS 0.000196169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002636989 RMS 0.000285253 Search for a local minimum. Step number 19 out of a maximum of 258 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 15 17 18 19 DE= -4.05D-05 DEPred=-1.36D-04 R= 2.98D-01 Trust test= 2.98D-01 RLast= 4.44D-01 DXMaxT set to 5.03D-01 ITU= 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00208 0.00312 0.00543 0.00602 0.00740 Eigenvalues --- 0.00921 0.00977 0.01240 0.01301 0.01783 Eigenvalues --- 0.01891 0.02093 0.02408 0.02457 0.02540 Eigenvalues --- 0.02644 0.02781 0.02821 0.02828 0.02957 Eigenvalues --- 0.03279 0.03535 0.03804 0.04025 0.04214 Eigenvalues --- 0.04235 0.04539 0.04640 0.04792 0.04856 Eigenvalues --- 0.05019 0.05426 0.05607 0.05795 0.05854 Eigenvalues --- 0.06059 0.06558 0.06779 0.06858 0.07344 Eigenvalues --- 0.07632 0.07799 0.07899 0.07959 0.08126 Eigenvalues --- 0.08440 0.09120 0.09580 0.09718 0.09821 Eigenvalues --- 0.10153 0.10454 0.10797 0.11084 0.11349 Eigenvalues --- 0.12389 0.14474 0.14614 0.15966 0.15969 Eigenvalues --- 0.15999 0.16002 0.16006 0.16037 0.16068 Eigenvalues --- 0.16861 0.17158 0.17646 0.17951 0.20222 Eigenvalues --- 0.20342 0.22578 0.22920 0.23853 0.24545 Eigenvalues --- 0.24888 0.25132 0.25565 0.26242 0.26655 Eigenvalues --- 0.27033 0.27323 0.27877 0.28755 0.29250 Eigenvalues --- 0.29437 0.30379 0.31734 0.31801 0.31875 Eigenvalues --- 0.31941 0.31948 0.32013 0.32035 0.32048 Eigenvalues --- 0.32060 0.32064 0.32093 0.32104 0.32128 Eigenvalues --- 0.32138 0.32348 0.32508 0.33273 0.33329 Eigenvalues --- 0.34038 0.34301 0.34613 0.34920 0.35464 Eigenvalues --- 0.36318 0.37283 0.42839 0.43882 0.46563 Eigenvalues --- 0.47309 0.50914 0.50998 0.53767 0.55248 Eigenvalues --- 0.55960 0.64466 0.91916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.76056415D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60604 -0.24738 0.05236 0.64600 -0.05702 Iteration 1 RMS(Cart)= 0.04501364 RMS(Int)= 0.00186266 Iteration 2 RMS(Cart)= 0.00370505 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86892 -0.00002 -0.00025 -0.00005 -0.00031 2.86861 R2 2.94428 0.00016 -0.00015 -0.00008 -0.00023 2.94406 R3 2.07727 0.00000 -0.00001 0.00005 0.00004 2.07730 R4 2.07234 0.00001 0.00001 0.00003 0.00005 2.07239 R5 2.65704 0.00020 0.00006 -0.00021 -0.00015 2.65689 R6 2.61231 -0.00004 0.00019 -0.00001 0.00019 2.61249 R7 2.63596 0.00014 -0.00006 -0.00011 -0.00017 2.63579 R8 2.05506 0.00001 0.00000 -0.00003 -0.00002 2.05504 R9 2.66754 -0.00008 -0.00013 -0.00032 -0.00046 2.66708 R10 2.05215 0.00001 0.00001 0.00009 0.00009 2.05225 R11 2.64127 -0.00120 -0.00033 -0.00006 -0.00039 2.64087 R12 2.57246 -0.00025 0.00060 -0.00001 0.00059 2.57305 R13 2.62653 -0.00045 -0.00015 -0.00017 -0.00032 2.62621 R14 2.62430 -0.00047 -0.00049 -0.00001 -0.00051 2.62379 R15 2.85315 -0.00027 -0.00026 -0.00012 -0.00037 2.85278 R16 2.91628 -0.00005 -0.00039 -0.00014 -0.00052 2.91576 R17 2.93127 0.00006 0.00041 0.00012 0.00053 2.93179 R18 2.93567 0.00051 0.00058 0.00022 0.00082 2.93649 R19 2.95469 0.00005 -0.00001 -0.00004 -0.00005 2.95465 R20 2.89647 0.00002 -0.00019 0.00020 0.00001 2.89648 R21 2.07849 0.00001 -0.00002 0.00005 0.00003 2.07852 R22 2.07274 0.00000 0.00002 0.00000 0.00002 2.07276 R23 2.79060 0.00004 -0.00001 -0.00009 -0.00010 2.79050 R24 2.77767 -0.00006 -0.00017 -0.00004 -0.00021 2.77745 R25 2.75442 -0.00003 -0.00009 -0.00002 -0.00010 2.75432 R26 2.07109 -0.00002 0.00007 -0.00002 0.00005 2.07114 R27 2.07015 0.00001 -0.00001 0.00005 0.00004 2.07020 R28 2.91372 0.00000 -0.00004 0.00001 -0.00003 2.91369 R29 2.07251 0.00002 0.00012 0.00003 0.00015 2.07266 R30 2.07746 -0.00003 -0.00006 -0.00001 -0.00007 2.07739 R31 2.07056 0.00000 -0.00004 0.00001 -0.00002 2.07053 R32 2.09038 0.00001 0.00005 0.00004 0.00009 2.09047 R33 2.07110 0.00001 0.00001 0.00003 0.00005 2.07115 R34 2.91900 0.00028 0.00032 0.00033 0.00065 2.91966 R35 2.07228 0.00003 -0.00002 0.00009 0.00007 2.07235 R36 2.07381 -0.00008 -0.00015 -0.00004 -0.00019 2.07361 R37 2.87105 0.00011 0.00052 0.00000 0.00052 2.87156 R38 2.06672 0.00003 0.00002 0.00004 0.00006 2.06678 R39 2.08064 -0.00011 0.00006 -0.00017 -0.00011 2.08053 R40 2.92220 0.00009 0.00066 -0.00026 0.00040 2.92260 R41 2.29239 0.00025 -0.00025 0.00009 -0.00016 2.29224 R42 2.07230 -0.00007 -0.00011 -0.00004 -0.00015 2.07216 R43 2.73545 0.00004 0.00042 -0.00033 0.00009 2.73554 R44 2.70514 -0.00009 -0.00166 -0.00005 -0.00170 2.70344 R45 2.06843 0.00015 0.00117 -0.00015 0.00101 2.06945 R46 2.06367 0.00005 -0.00003 0.00014 0.00010 2.06377 R47 2.06799 0.00017 -0.00059 0.00006 -0.00053 2.06745 A1 2.00252 0.00001 -0.00006 -0.00010 -0.00017 2.00235 A2 1.89380 -0.00001 -0.00015 0.00000 -0.00014 1.89366 A3 1.94858 -0.00002 0.00007 0.00008 0.00015 1.94873 A4 1.89282 0.00000 -0.00013 -0.00006 -0.00018 1.89263 A5 1.86964 0.00001 0.00028 0.00008 0.00036 1.87000 A6 1.84983 0.00000 -0.00001 0.00000 -0.00001 1.84982 A7 2.19748 0.00017 -0.00036 -0.00003 -0.00040 2.19708 A8 2.06260 -0.00018 -0.00006 -0.00003 -0.00009 2.06251 A9 2.01996 0.00001 0.00041 0.00005 0.00047 2.02043 A10 2.10410 -0.00017 -0.00017 -0.00001 -0.00018 2.10392 A11 2.10037 0.00007 -0.00001 0.00009 0.00009 2.10046 A12 2.07846 0.00009 0.00026 -0.00008 0.00018 2.07864 A13 2.14606 -0.00032 -0.00032 -0.00011 -0.00044 2.14563 A14 2.09984 0.00020 0.00045 -0.00008 0.00037 2.10022 A15 2.03636 0.00012 -0.00008 0.00018 0.00011 2.03647 A16 2.02322 0.00039 0.00047 0.00026 0.00076 2.02398 A17 2.03405 0.00211 0.00084 -0.00020 0.00067 2.03471 A18 2.22590 -0.00250 -0.00141 -0.00005 -0.00144 2.22446 A19 2.09879 0.00019 -0.00002 -0.00022 -0.00024 2.09856 A20 2.24496 -0.00079 -0.00066 -0.00013 -0.00080 2.24416 A21 1.93835 0.00060 0.00077 0.00034 0.00112 1.93947 A22 2.17266 -0.00010 -0.00054 0.00002 -0.00053 2.17214 A23 2.20891 0.00026 0.00010 0.00003 0.00013 2.20904 A24 1.90112 -0.00016 0.00040 -0.00005 0.00036 1.90149 A25 1.90402 -0.00003 0.00022 0.00002 0.00024 1.90426 A26 1.93457 0.00001 -0.00064 -0.00019 -0.00083 1.93374 A27 1.70657 -0.00007 0.00108 -0.00008 0.00100 1.70757 A28 1.88587 0.00000 -0.00022 0.00011 -0.00012 1.88575 A29 2.06542 0.00007 -0.00007 0.00006 -0.00001 2.06541 A30 1.95963 0.00003 -0.00031 0.00005 -0.00027 1.95936 A31 1.84999 -0.00003 0.00020 -0.00004 0.00016 1.85015 A32 1.96541 0.00006 0.00005 -0.00008 -0.00002 1.96539 A33 1.89578 0.00003 -0.00001 0.00011 0.00010 1.89588 A34 2.01889 -0.00007 -0.00042 0.00009 -0.00034 2.01854 A35 1.86747 0.00004 -0.00012 -0.00001 -0.00013 1.86734 A36 1.86156 -0.00002 0.00030 -0.00006 0.00024 1.86180 A37 1.97707 -0.00003 -0.00017 -0.00005 -0.00021 1.97686 A38 1.86673 -0.00001 -0.00019 -0.00005 -0.00024 1.86649 A39 1.93253 0.00007 0.00038 0.00016 0.00054 1.93307 A40 1.89087 0.00000 -0.00012 -0.00004 -0.00016 1.89071 A41 1.94046 -0.00001 0.00003 0.00007 0.00009 1.94055 A42 1.84962 -0.00002 0.00007 -0.00011 -0.00004 1.84958 A43 1.96764 0.00000 0.00029 0.00015 0.00044 1.96809 A44 1.98674 -0.00002 -0.00017 -0.00008 -0.00026 1.98648 A45 1.98288 0.00003 0.00044 0.00008 0.00052 1.98340 A46 1.88902 -0.00003 0.00015 -0.00008 0.00008 1.88909 A47 1.88789 0.00000 -0.00016 0.00007 -0.00009 1.88780 A48 1.99949 0.00002 0.00019 0.00001 0.00020 1.99969 A49 1.86033 0.00000 -0.00017 0.00000 -0.00016 1.86017 A50 1.89573 -0.00001 0.00011 -0.00009 0.00002 1.89576 A51 1.92610 0.00002 -0.00014 0.00008 -0.00006 1.92604 A52 1.92584 0.00001 0.00051 0.00011 0.00062 1.92646 A53 1.92276 0.00003 0.00003 0.00009 0.00012 1.92287 A54 1.89795 -0.00004 -0.00039 -0.00008 -0.00047 1.89748 A55 1.91404 -0.00004 -0.00010 -0.00007 -0.00017 1.91387 A56 1.93109 0.00003 -0.00011 -0.00009 -0.00020 1.93089 A57 1.87141 0.00001 0.00004 0.00003 0.00008 1.87149 A58 1.90320 -0.00001 -0.00011 0.00010 -0.00001 1.90320 A59 2.01776 0.00001 0.00016 -0.00005 0.00011 2.01787 A60 1.90754 -0.00003 -0.00009 -0.00008 -0.00018 1.90737 A61 1.87477 0.00001 0.00002 0.00004 0.00006 1.87484 A62 1.87879 0.00002 0.00008 0.00000 0.00007 1.87886 A63 1.87702 0.00001 -0.00007 0.00001 -0.00006 1.87696 A64 1.91780 0.00001 -0.00029 -0.00010 -0.00038 1.91742 A65 1.93969 0.00000 -0.00047 0.00001 -0.00046 1.93923 A66 1.92149 0.00001 0.00032 0.00020 0.00052 1.92201 A67 1.90589 -0.00006 -0.00018 -0.00042 -0.00060 1.90529 A68 1.91334 0.00001 -0.00003 0.00020 0.00017 1.91351 A69 1.86483 0.00003 0.00068 0.00011 0.00079 1.86562 A70 1.91795 -0.00009 0.00275 -0.00060 0.00218 1.92013 A71 1.96298 -0.00008 -0.00003 -0.00018 -0.00023 1.96275 A72 1.90258 0.00000 -0.00051 -0.00014 -0.00066 1.90192 A73 1.88660 0.00011 -0.00046 0.00016 -0.00031 1.88629 A74 1.90632 0.00007 -0.00083 0.00060 -0.00023 1.90609 A75 1.88654 -0.00001 -0.00101 0.00020 -0.00081 1.88573 A76 2.01724 0.00017 0.00241 0.00015 0.00261 2.01985 A77 2.14700 -0.00015 -0.00036 -0.00005 -0.00043 2.14656 A78 2.11851 -0.00003 -0.00195 -0.00014 -0.00211 2.11640 A79 1.97099 -0.00019 0.00249 -0.00022 0.00230 1.97329 A80 1.97706 0.00007 -0.00131 0.00006 -0.00127 1.97579 A81 1.83456 -0.00002 0.00127 0.00037 0.00166 1.83621 A82 1.90210 0.00002 -0.00136 0.00025 -0.00112 1.90098 A83 1.90413 0.00013 -0.00052 -0.00041 -0.00095 1.90318 A84 1.87021 0.00001 -0.00063 -0.00006 -0.00069 1.86952 A85 1.83173 -0.00030 0.00192 -0.00009 0.00185 1.83358 A86 2.06930 -0.00264 -0.00068 0.00094 0.00026 2.06956 A87 1.94286 -0.00006 -0.00090 0.00018 -0.00072 1.94214 A88 1.83713 0.00042 0.00107 0.00011 0.00118 1.83831 A89 1.94432 -0.00018 0.00036 -0.00044 -0.00009 1.94424 A90 1.91532 -0.00004 -0.00059 -0.00044 -0.00104 1.91429 A91 1.90002 -0.00006 0.00111 0.00035 0.00146 1.90148 A92 1.92367 -0.00006 -0.00111 0.00023 -0.00088 1.92279 D1 3.10853 0.00001 -0.00115 -0.00056 -0.00172 3.10681 D2 -0.12212 0.00000 -0.00127 -0.00068 -0.00195 -0.12408 D3 -1.05505 0.00001 -0.00147 -0.00071 -0.00217 -1.05722 D4 1.99748 0.00000 -0.00159 -0.00082 -0.00241 1.99507 D5 0.97727 0.00000 -0.00154 -0.00065 -0.00219 0.97508 D6 -2.25338 -0.00001 -0.00165 -0.00077 -0.00243 -2.25581 D7 0.63508 0.00003 0.00112 0.00060 0.00172 0.63680 D8 2.71711 0.00001 0.00074 0.00049 0.00124 2.71835 D9 -1.55852 0.00001 0.00091 0.00042 0.00133 -1.55719 D10 -1.48506 0.00003 0.00145 0.00070 0.00216 -1.48290 D11 0.59697 0.00001 0.00107 0.00060 0.00167 0.59864 D12 2.60453 0.00001 0.00124 0.00052 0.00176 2.60629 D13 2.80860 0.00002 0.00139 0.00069 0.00208 2.81068 D14 -1.39255 0.00000 0.00101 0.00058 0.00159 -1.39096 D15 0.61501 0.00001 0.00117 0.00051 0.00168 0.61669 D16 3.03325 0.00003 0.00406 -0.00018 0.00388 3.03713 D17 -0.08379 0.00000 -0.00116 -0.00003 -0.00119 -0.08498 D18 -0.02119 0.00004 0.00419 -0.00006 0.00414 -0.01706 D19 -3.13824 0.00001 -0.00102 0.00009 -0.00094 -3.13917 D20 -3.00604 -0.00005 0.00183 0.00029 0.00212 -3.00392 D21 0.09824 -0.00002 0.00030 0.00043 0.00073 0.09897 D22 0.05549 -0.00004 0.00169 0.00018 0.00186 0.05736 D23 -3.12342 -0.00002 0.00015 0.00032 0.00047 -3.12294 D24 -0.02553 0.00002 -0.00415 0.00001 -0.00414 -0.02967 D25 -3.11953 -0.00003 -0.00550 0.00017 -0.00533 -3.12486 D26 3.09182 0.00005 0.00100 -0.00013 0.00086 3.09269 D27 -0.00218 0.00000 -0.00035 0.00002 -0.00033 -0.00251 D28 0.03913 -0.00007 -0.00186 -0.00005 -0.00191 0.03722 D29 -3.10787 0.00001 0.00982 0.00151 0.01131 -3.09655 D30 3.13475 -0.00002 -0.00054 -0.00021 -0.00075 3.13400 D31 -0.01225 0.00006 0.01113 0.00135 0.01247 0.00022 D32 -0.00644 0.00007 0.00756 0.00016 0.00771 0.00128 D33 -3.09356 0.00009 0.00508 0.00056 0.00563 -3.08793 D34 3.14126 -0.00003 -0.00558 -0.00160 -0.00719 3.13406 D35 0.05413 -0.00001 -0.00807 -0.00120 -0.00928 0.04486 D36 2.76320 0.00054 0.15393 0.00120 0.15512 2.91832 D37 -0.38453 0.00064 0.16714 0.00297 0.17011 -0.21442 D38 -0.04246 -0.00002 -0.00786 -0.00023 -0.00809 -0.05055 D39 3.13082 -0.00005 -0.00656 -0.00036 -0.00691 3.12390 D40 3.05354 -0.00008 -0.00582 -0.00058 -0.00640 3.04714 D41 -0.05637 -0.00010 -0.00451 -0.00070 -0.00522 -0.06158 D42 2.75532 0.00008 0.01074 0.00062 0.01136 2.76668 D43 -0.33586 0.00010 0.00846 0.00101 0.00946 -0.32639 D44 -0.56472 0.00001 0.00073 -0.00006 0.00068 -0.56404 D45 1.50976 -0.00001 0.00021 -0.00003 0.00018 1.50994 D46 -2.72302 -0.00001 0.00018 -0.00009 0.00009 -2.72293 D47 2.54435 0.00003 -0.00063 0.00007 -0.00055 2.54381 D48 -1.66435 0.00001 -0.00114 0.00010 -0.00104 -1.66539 D49 0.38606 0.00001 -0.00118 0.00004 -0.00114 0.38492 D50 0.99020 -0.00004 -0.00071 -0.00007 -0.00079 0.98941 D51 -1.23364 0.00003 -0.00036 -0.00010 -0.00046 -1.23410 D52 2.99170 0.00000 -0.00076 -0.00005 -0.00081 2.99089 D53 -1.11441 -0.00003 0.00006 0.00009 0.00014 -1.11426 D54 2.94493 0.00004 0.00041 0.00006 0.00048 2.94541 D55 0.88709 0.00001 0.00001 0.00011 0.00012 0.88721 D56 2.91795 -0.00011 0.00078 -0.00013 0.00065 2.91860 D57 0.69410 -0.00004 0.00113 -0.00015 0.00099 0.69509 D58 -1.36374 -0.00008 0.00073 -0.00010 0.00063 -1.36311 D59 -1.07622 0.00003 -0.00039 -0.00021 -0.00059 -1.07681 D60 1.03971 0.00000 -0.00016 -0.00016 -0.00032 1.03939 D61 3.08596 0.00000 -0.00032 -0.00012 -0.00044 3.08552 D62 1.00919 -0.00001 -0.00063 -0.00023 -0.00086 1.00833 D63 3.12512 -0.00003 -0.00040 -0.00018 -0.00059 3.12453 D64 -1.11182 -0.00003 -0.00056 -0.00014 -0.00070 -1.11252 D65 -2.96483 0.00010 -0.00117 -0.00002 -0.00119 -2.96602 D66 -0.84890 0.00007 -0.00095 0.00002 -0.00092 -0.84982 D67 1.19735 0.00007 -0.00110 0.00007 -0.00104 1.19631 D68 1.49626 0.00007 0.00785 0.00005 0.00788 1.50415 D69 -2.61392 0.00000 0.00696 0.00025 0.00721 -2.60672 D70 -0.57773 0.00003 0.00631 0.00043 0.00674 -0.57099 D71 -0.53991 0.00013 0.00688 0.00005 0.00691 -0.53299 D72 1.63309 0.00006 0.00599 0.00025 0.00624 1.63933 D73 -2.61390 0.00009 0.00534 0.00043 0.00577 -2.60813 D74 -2.75602 0.00005 0.00758 -0.00020 0.00736 -2.74865 D75 -0.58302 -0.00002 0.00669 0.00000 0.00669 -0.57633 D76 1.45318 0.00001 0.00604 0.00018 0.00622 1.45940 D77 -1.07783 0.00000 -0.00017 -0.00024 -0.00041 -1.07824 D78 3.13724 0.00003 0.00026 -0.00013 0.00013 3.13737 D79 1.11153 0.00006 0.00023 -0.00001 0.00023 1.11175 D80 1.11361 0.00001 -0.00023 -0.00032 -0.00055 1.11306 D81 -0.95450 0.00003 0.00019 -0.00020 -0.00001 -0.95451 D82 -2.98022 0.00006 0.00017 -0.00008 0.00009 -2.98013 D83 -3.09862 -0.00003 -0.00020 -0.00035 -0.00055 -3.09917 D84 1.11645 0.00000 0.00023 -0.00023 -0.00001 1.11645 D85 -0.90927 0.00003 0.00020 -0.00011 0.00009 -0.90918 D86 -0.95080 -0.00001 -0.00324 -0.00026 -0.00351 -0.95430 D87 1.16070 -0.00008 -0.00398 -0.00084 -0.00482 1.15588 D88 -3.05982 -0.00004 -0.00322 -0.00057 -0.00380 -3.06362 D89 -3.08187 0.00004 -0.00323 -0.00020 -0.00344 -3.08530 D90 -0.97037 -0.00003 -0.00396 -0.00079 -0.00475 -0.97512 D91 1.09230 0.00001 -0.00321 -0.00052 -0.00373 1.08857 D92 1.12710 0.00004 -0.00303 -0.00020 -0.00324 1.12387 D93 -3.04459 -0.00003 -0.00376 -0.00079 -0.00455 -3.04913 D94 -0.98192 0.00002 -0.00301 -0.00052 -0.00353 -0.98545 D95 1.23628 -0.00002 0.00062 0.00019 0.00081 1.23710 D96 -2.75547 0.00000 0.00136 0.00038 0.00174 -2.75372 D97 -0.97771 -0.00002 0.00052 0.00008 0.00060 -0.97711 D98 1.31372 0.00000 0.00127 0.00027 0.00153 1.31526 D99 -3.02866 -0.00001 0.00061 0.00016 0.00077 -3.02789 D100 -0.73722 0.00001 0.00136 0.00034 0.00170 -0.73552 D101 -1.26258 -0.00001 -0.00156 -0.00019 -0.00175 -1.26434 D102 3.01142 0.00000 -0.00136 -0.00019 -0.00155 3.00987 D103 0.85521 -0.00003 -0.00118 -0.00035 -0.00154 0.85367 D104 2.72724 -0.00001 -0.00201 -0.00029 -0.00230 2.72494 D105 0.71806 0.00001 -0.00181 -0.00029 -0.00210 0.71596 D106 -1.43815 -0.00003 -0.00163 -0.00045 -0.00208 -1.44023 D107 2.98783 0.00002 0.00356 0.00053 0.00409 2.99192 D108 -1.18167 0.00002 0.00363 0.00062 0.00425 -1.17742 D109 0.93832 0.00002 0.00358 0.00052 0.00411 0.94242 D110 -1.01141 0.00002 0.00425 0.00074 0.00499 -1.00642 D111 1.10228 0.00002 0.00431 0.00083 0.00514 1.10743 D112 -3.06092 0.00002 0.00427 0.00074 0.00500 -3.05591 D113 -0.87190 0.00005 0.00117 0.00047 0.00163 -0.87026 D114 -2.99300 0.00004 0.00087 0.00033 0.00120 -2.99181 D115 1.22934 0.00003 0.00095 0.00038 0.00133 1.23066 D116 1.24220 0.00002 0.00157 0.00031 0.00188 1.24409 D117 -0.87890 0.00001 0.00128 0.00017 0.00144 -0.87746 D118 -2.93975 0.00000 0.00135 0.00022 0.00157 -2.93817 D119 -3.00751 0.00002 0.00136 0.00030 0.00166 -3.00584 D120 1.15457 0.00001 0.00106 0.00016 0.00123 1.15580 D121 -0.90627 0.00000 0.00114 0.00022 0.00136 -0.90492 D122 1.09363 -0.00003 -0.00268 0.00055 -0.00212 1.09151 D123 -3.08699 -0.00001 -0.00138 0.00022 -0.00115 -3.08814 D124 -0.99500 -0.00006 -0.00302 0.00026 -0.00275 -0.99775 D125 -1.03808 0.00000 -0.00179 0.00087 -0.00091 -1.03899 D126 1.06449 0.00003 -0.00049 0.00054 0.00006 1.06455 D127 -3.12671 -0.00003 -0.00212 0.00058 -0.00154 -3.12825 D128 -3.07563 -0.00001 -0.00249 0.00087 -0.00161 -3.07724 D129 -0.97306 0.00002 -0.00118 0.00054 -0.00064 -0.97371 D130 1.11892 -0.00004 -0.00282 0.00058 -0.00224 1.11668 D131 -0.97352 -0.00004 0.01125 -0.00086 0.01039 -0.96314 D132 2.13651 -0.00008 0.01525 -0.00231 0.01294 2.14945 D133 -3.12168 0.00005 0.00987 -0.00036 0.00950 -3.11218 D134 -0.01164 0.00001 0.01386 -0.00181 0.01205 0.00041 D135 1.11282 -0.00005 0.01178 -0.00102 0.01076 1.12358 D136 -2.06032 -0.00009 0.01578 -0.00247 0.01331 -2.04701 D137 0.68253 -0.00003 -0.01314 0.00060 -0.01254 0.67000 D138 -1.53085 0.00000 -0.01220 0.00049 -0.01170 -1.54255 D139 2.71567 -0.00009 -0.01040 0.00066 -0.00972 2.70595 D140 -2.42807 0.00001 -0.01709 0.00202 -0.01507 -2.44314 D141 1.64173 0.00004 -0.01615 0.00192 -0.01424 1.62750 D142 -0.39493 -0.00005 -0.01435 0.00208 -0.01225 -0.40719 D143 0.58082 -0.00021 -0.00913 -0.00092 -0.01005 0.57077 D144 -1.53748 -0.00004 -0.01254 -0.00066 -0.01322 -1.55070 D145 2.68885 -0.00013 -0.01030 -0.00070 -0.01100 2.67785 D146 1.28569 -0.00015 -0.09267 0.00271 -0.08996 1.19573 D147 -2.92346 0.00002 -0.09322 0.00235 -0.09088 -3.01434 D148 -0.83865 0.00010 -0.09372 0.00245 -0.09127 -0.92992 Item Value Threshold Converged? Maximum Force 0.002637 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.357577 0.001800 NO RMS Displacement 0.045169 0.001200 NO Predicted change in Energy=-7.288687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036947 0.140153 -0.111046 2 6 0 0.095903 -0.069384 1.391269 3 6 0 1.266108 -0.189505 2.161287 4 6 0 1.195413 -0.255714 3.552718 5 6 0 -0.020741 -0.172836 4.264076 6 6 0 -1.177612 -0.064597 3.487602 7 6 0 -1.090382 -0.045055 2.100750 8 6 0 -2.481807 0.052953 1.523426 9 6 0 -2.434463 0.895603 0.231760 10 6 0 -1.401990 0.189277 -0.706181 11 1 0 -1.341427 0.757491 -1.642428 12 7 0 -1.859824 -1.163699 -1.080865 13 6 0 -2.140097 -2.012608 0.085757 14 1 0 -1.184573 -2.291732 0.544324 15 1 0 -2.599166 -2.941420 -0.270173 16 6 0 -3.027737 -1.353106 1.160224 17 1 0 -3.059666 -1.988782 2.053463 18 1 0 -4.060440 -1.247913 0.798372 19 6 0 -2.923391 -1.170198 -2.077437 20 1 0 -3.095931 -2.199997 -2.409487 21 1 0 -3.895719 -0.763123 -1.741867 22 1 0 -2.605228 -0.588517 -2.950158 23 6 0 -2.173812 2.380854 0.506374 24 6 0 -3.220486 2.921359 1.506074 25 6 0 -3.092840 2.196443 2.835465 26 6 0 -3.186924 0.654085 2.770877 27 1 0 -4.239281 0.358191 2.856820 28 8 0 -2.491602 0.090400 3.908549 29 8 0 -2.898291 2.771798 3.885456 30 1 0 -3.106455 3.993143 1.691667 31 1 0 -4.228078 2.751547 1.096125 32 1 0 -1.169216 2.536065 0.917851 33 1 0 -2.227250 2.952695 -0.428630 34 1 0 -3.414220 0.833584 -0.264248 35 8 0 0.065233 -0.197648 5.622734 36 6 0 -1.089632 0.158849 6.388116 37 1 0 -1.881075 -0.591113 6.285990 38 1 0 -0.748836 0.195054 7.425047 39 1 0 -1.483169 1.133983 6.086149 40 1 0 2.102464 -0.332846 4.144925 41 1 0 2.240754 -0.213827 1.679533 42 1 0 0.545174 1.084708 -0.351666 43 1 0 0.583349 -0.642796 -0.650586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518002 0.000000 3 C 2.604421 1.405965 0.000000 4 C 3.862890 2.432181 1.394798 0.000000 5 C 4.386683 2.877035 2.465356 1.411358 0.000000 6 C 3.803595 2.452850 2.783249 2.381599 1.397490 7 C 2.489420 1.382471 2.361689 2.716146 2.416701 8 C 3.003868 2.583993 3.809530 4.211324 3.690391 9 C 2.606931 2.945915 4.312164 5.052751 4.819459 10 C 1.557927 2.590344 3.935047 5.008267 5.171308 11 H 2.150848 3.457304 4.707896 5.869555 6.123439 12 N 2.497663 3.336741 4.607825 5.623967 5.738679 13 C 3.068001 3.237310 4.385631 5.121731 5.033367 14 H 2.799229 2.701067 3.611061 4.342826 4.436303 15 H 4.058387 4.274620 5.331545 6.018833 5.905316 16 C 3.638438 3.385033 4.559956 4.976273 4.479839 17 H 4.336643 3.752359 4.686293 4.832907 4.173672 18 H 4.420672 4.360693 5.599096 6.016217 5.430107 19 C 3.787785 4.728620 6.039904 7.035586 7.045204 20 H 4.535863 5.401209 6.630342 7.598931 7.622508 21 H 4.352166 5.121607 6.496777 7.362725 7.171837 22 H 3.946214 5.139416 6.424432 7.539432 7.674473 23 C 3.207710 3.455187 4.602015 5.251989 5.027661 24 C 4.578324 4.467232 5.498755 5.812290 5.236314 25 C 4.765062 4.169863 5.014748 4.991658 4.134272 26 C 4.354646 3.633686 4.573045 4.543555 3.596965 27 H 5.209788 4.596137 5.576114 5.513353 4.478664 28 O 4.749018 3.613504 4.153511 3.720282 2.510149 29 O 5.613662 4.822705 5.392986 5.102446 4.134551 30 H 5.289260 5.181646 6.069134 6.326323 5.787425 31 H 5.144616 5.171226 6.322218 6.670287 6.024086 32 H 2.872951 2.934794 3.860786 4.508661 4.455823 33 H 3.624615 4.223983 5.365132 6.153018 6.054677 34 H 3.523474 3.984602 5.369861 6.083134 5.747547 35 O 5.743792 4.233520 3.663848 2.359163 1.361602 36 C 6.596107 5.140628 4.851489 3.665075 2.400851 37 H 6.718305 5.304615 5.203770 4.128929 2.779196 38 H 7.577148 6.098360 5.649341 4.356402 3.264537 39 H 6.457838 5.097397 4.971387 3.940093 2.677017 40 H 4.754301 3.417356 2.157512 1.086002 2.132557 41 H 2.861510 2.168951 1.087481 2.145534 3.434517 42 H 1.099262 2.138129 2.908316 4.178966 4.817339 43 H 1.096663 2.176138 2.928867 4.265234 4.973902 6 7 8 9 10 6 C 0.000000 7 C 1.389730 0.000000 8 C 2.360663 1.509626 0.000000 9 C 3.619691 2.486868 1.542952 0.000000 10 C 4.207447 2.833879 2.481076 1.563532 0.000000 11 H 5.198064 3.836467 3.437946 2.174025 1.096856 12 N 4.748087 3.459202 2.940993 2.508769 1.476667 13 C 4.036543 3.005555 2.539725 2.926716 2.453623 14 H 3.690944 2.734756 2.852894 3.437881 2.786833 15 H 4.941437 4.035670 3.492427 3.873217 3.380030 16 C 3.240356 2.519708 1.551437 2.504139 2.916413 17 H 3.049815 2.767379 2.187131 3.468308 3.886832 18 H 4.116174 3.458944 2.170262 2.749457 3.375878 19 C 5.936308 4.699267 3.828487 3.136714 2.458287 20 H 6.558623 5.385929 4.573920 4.122677 3.388114 21 H 5.934930 4.811574 3.650653 2.963418 2.863284 22 H 6.614933 5.301111 4.521026 3.515164 2.662363 23 C 3.982508 3.098531 2.558980 1.532750 2.620879 24 C 4.125012 3.700081 2.962044 2.519007 3.957938 25 C 3.034087 3.094181 2.586379 2.984111 4.408054 26 C 2.251119 2.309406 1.553925 2.659256 3.935983 27 H 3.154434 3.263405 2.227066 3.230653 4.557821 28 O 1.388449 2.291267 2.385436 3.764358 4.742653 29 O 3.341281 3.793201 3.625571 4.133369 5.476446 30 H 4.838498 4.531990 3.992942 3.489649 4.808770 31 H 4.791156 4.321503 3.242601 2.721894 4.219041 32 H 3.656108 2.840359 2.873231 2.182357 2.863403 33 H 5.053974 4.083715 3.504829 2.170410 2.897338 34 H 4.459319 3.430079 2.162073 1.099906 2.158588 35 O 2.474097 3.709866 4.832653 6.042043 6.508273 36 C 2.910438 4.292212 5.061084 6.344454 7.101235 37 H 2.933097 4.294137 4.843316 6.258615 7.051878 38 H 3.969225 5.340642 6.152439 7.421286 8.157421 39 H 2.877917 4.174664 4.794199 5.935963 6.858192 40 H 3.356028 3.802071 5.294963 6.116016 6.007249 41 H 3.869962 3.361901 4.732666 5.018420 4.373066 42 H 4.362209 3.156858 3.707169 3.042103 2.172309 43 H 4.534302 3.275442 3.821724 3.500343 2.153371 11 12 13 14 15 11 H 0.000000 12 N 2.067621 0.000000 13 C 3.361241 1.469764 0.000000 14 H 3.755561 2.090374 1.096001 0.000000 15 H 4.140885 2.089053 1.095501 1.756865 0.000000 16 C 3.892700 2.534240 1.541858 2.158148 2.180011 17 H 4.914668 3.456066 2.172105 2.425954 2.553206 18 H 4.167995 2.895053 2.186389 3.069968 2.478926 19 C 2.531369 1.457522 2.450023 3.339903 2.551187 20 H 3.523265 2.089763 2.678614 3.519475 2.318005 21 H 2.974317 2.177671 2.825532 3.861816 2.931197 22 H 2.262540 2.093016 3.385434 4.138914 3.566302 23 C 2.818781 3.896379 4.413680 4.776306 5.395420 24 C 4.257494 5.023082 5.246769 5.678576 6.157376 25 C 5.018920 5.305518 5.117101 5.388369 6.023814 26 C 4.784748 4.461103 3.926445 4.200569 4.745640 27 H 5.366585 4.845960 4.207857 4.658430 4.832753 28 O 5.707999 5.183257 4.377207 4.324452 5.163837 29 O 6.085948 6.421129 6.156551 6.303914 7.071039 30 H 4.970006 5.986154 6.291410 6.671557 7.224564 31 H 4.450696 5.067254 5.298839 5.916255 6.077006 32 H 3.122180 4.261461 4.724978 4.842249 5.784375 33 H 2.660246 4.183911 4.992637 5.434871 5.907963 34 H 2.490309 2.659351 3.137946 3.923354 3.861995 35 O 7.461472 7.041118 6.230223 5.633601 7.025217 36 C 8.056761 7.624173 6.748217 6.337528 7.498211 37 H 8.060382 7.389104 6.366367 6.028595 7.001634 38 H 9.104208 8.685105 7.789388 7.329279 8.513378 39 H 7.739040 7.535735 6.807150 6.522002 7.632640 40 H 6.822219 6.610517 6.107190 5.254158 6.957232 41 H 4.981054 5.033567 4.996758 4.164043 5.887779 42 H 2.309199 3.372104 4.122546 3.898098 5.109132 43 H 2.578626 2.534872 3.136199 2.696729 3.944209 16 17 18 19 20 16 C 0.000000 17 H 1.096804 0.000000 18 H 1.099308 1.767962 0.000000 19 C 3.244501 4.213429 3.093412 0.000000 20 H 3.669429 4.468092 3.482399 1.095680 0.000000 21 H 3.086034 4.075016 2.591326 1.106227 1.774820 22 H 4.202184 5.215695 4.074791 1.096003 1.769176 23 C 3.885765 4.719316 4.100315 4.455100 5.507880 24 C 4.292764 4.943176 4.311519 5.447078 6.447901 25 C 3.925553 4.257785 4.116987 5.958153 6.843845 26 C 2.578441 2.741463 2.876004 5.186868 5.915254 27 H 2.697187 2.746845 2.617014 5.330519 5.965364 28 O 3.150308 2.843772 3.731693 6.132501 6.747496 29 O 4.945552 5.103466 5.199880 7.148151 8.023972 30 H 5.373174 5.993038 5.401549 6.395291 7.427958 31 H 4.277044 4.975179 4.014031 5.210930 6.171618 32 H 4.317232 5.033652 4.763605 5.077919 6.100302 33 H 4.658879 5.592128 4.744600 4.494599 5.588259 34 H 2.638201 3.669229 2.424746 2.746581 3.729071 35 O 5.551175 5.070784 6.434182 8.316872 8.861091 36 C 5.776947 5.223272 6.484590 8.763254 9.326693 37 H 5.307443 4.610514 5.940957 8.447998 8.926125 38 H 6.843844 6.242035 7.547297 9.843262 10.390534 39 H 5.730274 5.338498 6.346364 8.603931 9.267807 40 H 6.022319 5.810673 7.072351 8.042274 8.571457 41 H 5.415222 5.602208 6.445993 6.457388 7.010361 42 H 4.581969 5.312801 5.289177 4.482614 5.318041 43 H 4.101647 4.732348 4.902083 3.822470 4.365284 21 22 23 24 25 21 H 0.000000 22 H 1.776463 0.000000 23 C 4.231329 4.577215 0.000000 24 C 4.957870 5.705767 1.545015 0.000000 25 C 5.509592 6.439503 2.510634 1.519565 0.000000 26 C 4.782857 5.883253 3.022599 2.596418 1.546574 27 H 4.745873 6.106340 3.725846 3.071204 2.166553 28 O 5.884492 6.893163 4.113632 3.783846 2.438937 29 O 6.719918 7.622547 3.477917 2.405751 1.212999 30 H 5.918966 6.541359 2.207763 1.093694 2.129927 31 H 4.529632 5.492001 2.169154 1.100970 2.149932 32 H 5.039103 5.175581 1.096639 2.168448 2.737319 33 H 4.279683 4.363617 1.097310 2.174989 3.460560 34 H 2.228154 3.144988 2.127561 2.744154 3.401307 35 O 8.381304 8.987693 6.151353 6.121360 4.844994 36 C 8.649901 9.489939 6.380254 6.000528 4.559163 37 H 8.278579 9.264493 6.505555 6.081043 4.598366 38 H 9.739266 10.569062 7.394344 6.969651 5.528488 39 H 8.408165 9.267193 5.758955 5.214410 3.779790 40 H 8.415323 8.518682 6.236166 6.774008 5.924793 41 H 7.047269 6.712524 5.253292 6.299574 5.965971 42 H 5.006863 4.413262 3.131951 4.583087 4.962752 43 H 4.611662 3.931666 4.252406 5.641237 5.807598 26 27 28 29 30 26 C 0.000000 27 H 1.096537 0.000000 28 O 1.447588 2.057237 0.000000 29 O 2.410458 2.946497 2.712162 0.000000 30 H 3.510054 3.981677 4.530343 2.519469 0.000000 31 H 2.878914 2.971250 4.243440 3.090164 1.776026 32 H 3.323657 4.234151 4.083412 3.442666 2.544555 33 H 4.054803 4.644772 5.203242 4.369709 2.520157 34 H 3.048912 3.263096 4.337716 4.609003 3.728691 35 O 4.408522 5.146657 3.091733 4.540729 6.563202 36 C 4.210500 4.736040 2.849291 4.045003 6.389523 37 H 3.951175 4.268667 2.547436 4.255169 6.604904 38 H 5.274115 5.751393 3.926060 4.877342 7.270178 39 H 3.758206 4.315851 2.616858 3.086755 5.488289 40 H 5.553347 6.508031 4.619573 5.891832 7.201770 41 H 5.603927 6.610905 5.239872 6.339546 6.803777 42 H 4.885107 5.806309 5.325419 5.714624 5.095940 43 H 5.253881 6.046622 5.547847 6.660102 6.371243 31 32 33 34 35 31 H 0.000000 32 H 3.071620 0.000000 33 H 2.523619 1.762392 0.000000 34 H 2.488286 3.055461 2.434451 0.000000 35 O 6.900758 5.579693 7.197162 6.915678 0.000000 36 C 6.676608 5.965005 7.454379 7.079048 1.430598 37 H 6.604279 6.253231 7.600298 6.876476 2.093523 38 H 7.661334 6.928250 8.454025 8.163165 2.016248 39 H 5.920420 5.364299 6.804683 6.644302 2.094169 40 H 7.673619 5.417430 7.103422 7.157875 2.520418 41 H 7.140000 4.446342 5.868072 6.070757 4.503554 42 H 5.259125 2.580164 3.343895 3.968313 6.129294 43 H 6.141856 3.954319 4.569057 4.278961 6.310400 36 37 38 39 40 36 C 0.000000 37 H 1.095105 0.000000 38 H 1.092099 1.788149 0.000000 39 H 1.094048 1.781634 1.792619 0.000000 40 H 3.932320 4.529839 4.378103 4.333209 0.000000 41 H 5.779370 6.192840 6.489667 5.924733 2.472135 42 H 6.996747 7.263163 7.933676 6.749968 4.965274 43 H 7.279068 7.361532 8.227549 7.267121 5.039912 41 42 43 41 H 0.000000 42 H 2.947364 0.000000 43 H 2.891446 1.753591 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606607 -1.486016 1.456675 2 6 0 0.176789 -1.533422 0.949029 3 6 0 -0.823796 -2.419352 1.385715 4 6 0 -2.136149 -2.285456 0.932655 5 6 0 -2.544279 -1.257073 0.056418 6 6 0 -1.538993 -0.389510 -0.379140 7 6 0 -0.228497 -0.566035 0.048399 8 6 0 0.642115 0.488185 -0.591619 9 6 0 1.756632 0.890878 0.396507 10 6 0 2.512343 -0.429947 0.755606 11 1 0 3.319870 -0.185679 1.456553 12 7 0 3.168087 -1.009796 -0.433646 13 6 0 2.229761 -1.253443 -1.538358 14 1 0 1.601462 -2.111026 -1.271882 15 1 0 2.809085 -1.551979 -2.418916 16 6 0 1.314984 -0.059577 -1.877761 17 1 0 0.551384 -0.373454 -2.599824 18 1 0 1.892571 0.750141 -2.345978 19 6 0 4.378869 -0.307153 -0.839442 20 1 0 4.881462 -0.884375 -1.623488 21 1 0 4.229673 0.718131 -1.227092 22 1 0 5.062542 -0.241163 0.014642 23 6 0 1.225447 1.696279 1.587513 24 6 0 0.436634 2.924301 1.080751 25 6 0 -0.771818 2.471366 0.278522 26 6 0 -0.474103 1.522556 -0.905969 27 1 0 -0.267059 2.123501 -1.799497 28 8 0 -1.654665 0.733509 -1.187373 29 8 0 -1.907238 2.797739 0.553600 30 1 0 0.082921 3.559801 1.897570 31 1 0 1.092584 3.530220 0.436759 32 1 0 0.570755 1.083144 2.218433 33 1 0 2.058226 2.028371 2.220193 34 1 0 2.473861 1.539091 -0.128084 35 8 0 -3.867874 -1.216175 -0.260414 36 6 0 -4.380299 -0.049044 -0.909905 37 1 0 -3.991244 0.041424 -1.929565 38 1 0 -5.463149 -0.187568 -0.940356 39 1 0 -4.131741 0.859241 -0.352968 40 1 0 -2.909461 -2.962077 1.284182 41 1 0 -0.587499 -3.207949 2.096272 42 1 0 1.587223 -1.267301 2.533785 43 1 0 2.104655 -2.457725 1.354702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4797510 0.2691930 0.2210354 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1980.6309763349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.07D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001948 -0.001714 0.001982 Ang= 0.37 deg. 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) = -978.949671691 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000009829 0.000006244 0.000025596 2 6 0.000013198 -0.000017879 -0.000054802 3 6 -0.000103472 -0.000049135 0.000051531 4 6 0.000064674 -0.000042446 0.000064464 5 6 -0.000157562 0.000296593 0.000290634 6 6 0.000205409 0.000033248 -0.000127263 7 6 0.000049761 0.000041108 0.000110423 8 6 0.000047121 0.000012194 -0.000091790 9 6 -0.000004336 -0.000043812 0.000046311 10 6 -0.000007896 -0.000030083 -0.000000541 11 1 0.000001286 -0.000020946 -0.000006759 12 7 -0.000004346 0.000004414 0.000023779 13 6 0.000011249 -0.000035233 0.000019032 14 1 -0.000004488 0.000008643 0.000012169 15 1 -0.000008641 -0.000002763 0.000016138 16 6 -0.000024348 0.000003724 0.000001162 17 1 0.000001101 0.000010259 0.000009737 18 1 -0.000012611 0.000003526 0.000005495 19 6 -0.000012244 -0.000022989 -0.000004340 20 1 -0.000009907 -0.000010840 0.000016800 21 1 0.000000429 -0.000011218 0.000006323 22 1 -0.000002446 -0.000025088 -0.000000021 23 6 0.000107345 -0.000026923 -0.000145827 24 6 -0.000149157 0.000096630 0.000112900 25 6 -0.000072872 -0.000171085 -0.000284614 26 6 0.000020392 -0.000008820 0.000262821 27 1 0.000016363 0.000002327 -0.000029041 28 8 -0.000399931 -0.000103333 -0.000409632 29 8 0.000104433 0.000096018 0.000203341 30 1 0.000023091 0.000014564 -0.000050604 31 1 0.000050744 0.000004551 -0.000012359 32 1 0.000005094 -0.000006229 0.000015373 33 1 -0.000003830 -0.000029325 0.000009757 34 1 -0.000003599 0.000008068 -0.000021225 35 8 0.000015278 -0.000226138 -0.000207892 36 6 0.000020090 -0.000015965 0.000172752 37 1 0.000124887 0.000145063 0.000087225 38 1 0.000111702 0.000014880 -0.000067455 39 1 -0.000021042 0.000100939 -0.000031115 40 1 0.000010598 0.000024718 -0.000008651 41 1 0.000003366 -0.000007720 0.000019912 42 1 -0.000009193 -0.000006202 -0.000018702 43 1 -0.000005522 -0.000013542 -0.000011042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409632 RMS 0.000096356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938923 RMS 0.000105432 Search for a local minimum. Step number 20 out of a maximum of 258 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 12 13 14 15 16 17 18 19 20 DE= -3.46D-05 DEPred=-7.29D-05 R= 4.74D-01 Trust test= 4.74D-01 RLast= 2.86D-01 DXMaxT set to 5.03D-01 ITU= 0 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00239 0.00300 0.00542 0.00603 0.00757 Eigenvalues --- 0.00917 0.01128 0.01237 0.01341 0.01778 Eigenvalues --- 0.01842 0.02093 0.02410 0.02460 0.02569 Eigenvalues --- 0.02636 0.02774 0.02822 0.02827 0.02873 Eigenvalues --- 0.03279 0.03532 0.03846 0.04023 0.04213 Eigenvalues --- 0.04232 0.04533 0.04637 0.04809 0.04854 Eigenvalues --- 0.05018 0.05425 0.05605 0.05791 0.05850 Eigenvalues --- 0.06058 0.06547 0.06769 0.06858 0.07339 Eigenvalues --- 0.07633 0.07811 0.07907 0.07952 0.08136 Eigenvalues --- 0.08434 0.09029 0.09583 0.09708 0.09822 Eigenvalues --- 0.10151 0.10455 0.10836 0.11089 0.11356 Eigenvalues --- 0.12395 0.14503 0.14712 0.15966 0.15984 Eigenvalues --- 0.15998 0.16001 0.16010 0.16043 0.16077 Eigenvalues --- 0.16894 0.17167 0.17729 0.17905 0.20179 Eigenvalues --- 0.20464 0.22576 0.22897 0.23855 0.24551 Eigenvalues --- 0.24855 0.25091 0.25570 0.26249 0.26626 Eigenvalues --- 0.26998 0.27309 0.27889 0.29105 0.29288 Eigenvalues --- 0.29428 0.30385 0.31739 0.31801 0.31887 Eigenvalues --- 0.31941 0.31952 0.32009 0.32032 0.32049 Eigenvalues --- 0.32061 0.32064 0.32097 0.32104 0.32130 Eigenvalues --- 0.32154 0.32350 0.32621 0.33273 0.33329 Eigenvalues --- 0.34207 0.34309 0.34635 0.35027 0.35470 Eigenvalues --- 0.36274 0.37280 0.42769 0.43610 0.46572 Eigenvalues --- 0.47167 0.50902 0.50996 0.53433 0.55252 Eigenvalues --- 0.55974 0.62310 0.89127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.26928036D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84105 0.41305 -1.32984 0.81106 0.26468 Iteration 1 RMS(Cart)= 0.00863911 RMS(Int)= 0.00006465 Iteration 2 RMS(Cart)= 0.00012567 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86861 -0.00002 0.00000 0.00001 0.00001 2.86861 R2 2.94406 -0.00006 0.00005 0.00002 0.00007 2.94412 R3 2.07730 0.00001 -0.00002 0.00004 0.00002 2.07732 R4 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 R5 2.65689 -0.00011 0.00008 -0.00007 0.00001 2.65690 R6 2.61249 0.00000 -0.00006 0.00000 -0.00005 2.61244 R7 2.63579 -0.00011 0.00004 -0.00002 0.00002 2.63580 R8 2.05504 0.00000 0.00003 -0.00002 0.00000 2.05505 R9 2.66708 -0.00001 0.00014 -0.00014 0.00000 2.66708 R10 2.05225 0.00000 -0.00003 0.00002 -0.00001 2.05224 R11 2.64087 0.00035 -0.00007 -0.00006 -0.00013 2.64074 R12 2.57305 -0.00003 0.00000 -0.00025 -0.00026 2.57280 R13 2.62621 0.00009 -0.00002 -0.00010 -0.00012 2.62609 R14 2.62379 0.00022 0.00003 0.00006 0.00008 2.62387 R15 2.85278 0.00010 0.00017 -0.00012 0.00005 2.85283 R16 2.91576 -0.00001 0.00005 -0.00014 -0.00009 2.91567 R17 2.93179 0.00000 -0.00014 0.00013 -0.00001 2.93178 R18 2.93649 -0.00002 0.00028 0.00021 0.00049 2.93698 R19 2.95465 -0.00002 0.00010 -0.00002 0.00008 2.95472 R20 2.89648 0.00002 -0.00006 0.00006 0.00000 2.89647 R21 2.07852 0.00001 0.00000 0.00001 0.00002 2.07854 R22 2.07276 0.00000 0.00001 -0.00001 0.00000 2.07275 R23 2.79050 -0.00001 0.00003 -0.00004 -0.00002 2.79048 R24 2.77745 0.00001 0.00005 -0.00005 0.00000 2.77745 R25 2.75432 0.00001 0.00003 -0.00003 0.00000 2.75432 R26 2.07114 0.00000 0.00000 -0.00003 -0.00004 2.07111 R27 2.07020 0.00000 -0.00002 0.00002 0.00000 2.07019 R28 2.91369 0.00000 -0.00003 0.00005 0.00002 2.91371 R29 2.07266 -0.00001 -0.00003 0.00001 -0.00002 2.07264 R30 2.07739 0.00001 0.00002 -0.00001 0.00001 2.07740 R31 2.07053 -0.00001 -0.00001 -0.00001 -0.00001 2.07052 R32 2.09047 0.00000 -0.00005 0.00005 0.00000 2.09047 R33 2.07115 0.00000 0.00000 0.00001 0.00001 2.07115 R34 2.91966 0.00013 0.00018 0.00038 0.00056 2.92021 R35 2.07235 0.00001 0.00000 0.00002 0.00002 2.07236 R36 2.07361 -0.00003 -0.00006 -0.00001 -0.00007 2.07354 R37 2.87156 0.00001 -0.00006 -0.00010 -0.00015 2.87141 R38 2.06678 0.00001 -0.00001 -0.00001 -0.00002 2.06676 R39 2.08053 -0.00004 -0.00007 -0.00011 -0.00017 2.08036 R40 2.92260 -0.00005 -0.00001 -0.00015 -0.00015 2.92245 R41 2.29224 0.00024 0.00026 -0.00001 0.00025 2.29249 R42 2.07216 -0.00001 -0.00003 -0.00002 -0.00005 2.07211 R43 2.73554 -0.00023 -0.00020 -0.00030 -0.00050 2.73504 R44 2.70344 -0.00006 0.00044 -0.00026 0.00018 2.70362 R45 2.06945 -0.00018 -0.00012 -0.00016 -0.00028 2.06916 R46 2.06377 -0.00003 0.00004 -0.00005 -0.00001 2.06375 R47 2.06745 0.00009 0.00010 0.00016 0.00026 2.06771 A1 2.00235 0.00000 0.00008 -0.00006 0.00002 2.00237 A2 1.89366 0.00000 0.00007 -0.00013 -0.00005 1.89361 A3 1.94873 0.00002 0.00000 0.00011 0.00011 1.94884 A4 1.89263 0.00000 -0.00004 -0.00006 -0.00010 1.89254 A5 1.87000 -0.00002 -0.00012 0.00012 0.00000 1.87000 A6 1.84982 0.00000 -0.00001 0.00002 0.00001 1.84983 A7 2.19708 -0.00004 0.00012 0.00009 0.00020 2.19728 A8 2.06251 0.00007 -0.00004 -0.00006 -0.00010 2.06241 A9 2.02043 -0.00002 -0.00008 -0.00002 -0.00010 2.02034 A10 2.10392 0.00007 0.00006 0.00001 0.00008 2.10400 A11 2.10046 -0.00002 -0.00002 0.00004 0.00002 2.10048 A12 2.07864 -0.00006 -0.00006 -0.00006 -0.00011 2.07853 A13 2.14563 0.00010 0.00002 -0.00008 -0.00007 2.14556 A14 2.10022 -0.00006 0.00001 -0.00002 -0.00001 2.10021 A15 2.03647 -0.00004 -0.00005 0.00010 0.00005 2.03652 A16 2.02398 -0.00012 -0.00022 0.00015 -0.00005 2.02393 A17 2.03471 -0.00077 0.00056 -0.00020 0.00038 2.03509 A18 2.22446 0.00089 -0.00038 0.00005 -0.00031 2.22415 A19 2.09856 -0.00007 0.00024 -0.00012 0.00012 2.09868 A20 2.24416 0.00028 0.00001 -0.00001 0.00000 2.24416 A21 1.93947 -0.00021 -0.00026 0.00014 -0.00011 1.93936 A22 2.17214 0.00004 -0.00003 0.00005 0.00002 2.17216 A23 2.20904 -0.00010 0.00000 0.00000 0.00000 2.20904 A24 1.90149 0.00006 0.00004 -0.00004 0.00000 1.90149 A25 1.90426 0.00001 -0.00007 0.00007 -0.00001 1.90426 A26 1.93374 0.00002 0.00031 -0.00014 0.00016 1.93390 A27 1.70757 0.00000 -0.00025 -0.00014 -0.00039 1.70718 A28 1.88575 0.00000 -0.00008 0.00014 0.00006 1.88581 A29 2.06541 0.00002 0.00013 0.00005 0.00018 2.06559 A30 1.95936 -0.00004 -0.00002 -0.00001 -0.00003 1.95933 A31 1.85015 0.00001 -0.00005 -0.00005 -0.00010 1.85005 A32 1.96539 -0.00002 0.00017 -0.00005 0.00013 1.96553 A33 1.89588 0.00001 0.00008 0.00004 0.00012 1.89600 A34 2.01854 0.00001 -0.00001 0.00014 0.00012 2.01866 A35 1.86734 -0.00002 -0.00009 0.00001 -0.00008 1.86726 A36 1.86180 0.00001 -0.00010 -0.00009 -0.00019 1.86161 A37 1.97686 0.00000 0.00007 -0.00004 0.00003 1.97689 A38 1.86649 -0.00001 -0.00005 -0.00001 -0.00006 1.86643 A39 1.93307 0.00000 -0.00026 0.00037 0.00011 1.93319 A40 1.89071 0.00000 0.00015 -0.00015 0.00000 1.89071 A41 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0.00006 0.00138 -0.00031 0.00107 -0.06052 D42 2.76668 -0.00005 -0.00211 0.00048 -0.00163 2.76505 D43 -0.32639 -0.00008 -0.00209 0.00019 -0.00191 -0.32830 D44 -0.56404 -0.00003 -0.00049 -0.00029 -0.00078 -0.56482 D45 1.50994 -0.00002 -0.00045 -0.00017 -0.00061 1.50933 D46 -2.72293 -0.00005 -0.00048 -0.00030 -0.00078 -2.72372 D47 2.54381 -0.00002 -0.00018 0.00023 0.00005 2.54386 D48 -1.66539 -0.00001 -0.00014 0.00035 0.00022 -1.66517 D49 0.38492 -0.00005 -0.00017 0.00022 0.00005 0.38496 D50 0.98941 0.00003 0.00016 0.00000 0.00016 0.98957 D51 -1.23410 0.00002 0.00010 -0.00011 -0.00001 -1.23411 D52 2.99089 0.00001 0.00006 0.00000 0.00006 2.99095 D53 -1.11426 0.00000 -0.00012 0.00005 -0.00007 -1.11434 D54 2.94541 -0.00001 -0.00019 -0.00006 -0.00024 2.94517 D55 0.88721 -0.00001 -0.00022 0.00005 -0.00017 0.88704 D56 2.91860 0.00004 -0.00013 -0.00011 -0.00024 2.91836 D57 0.69509 0.00003 -0.00020 -0.00021 -0.00041 0.69468 D58 -1.36311 0.00002 -0.00023 -0.00011 -0.00033 -1.36344 D59 -1.07681 -0.00002 0.00045 -0.00060 -0.00015 -1.07696 D60 1.03939 -0.00001 0.00031 -0.00048 -0.00017 1.03922 D61 3.08552 -0.00001 0.00033 -0.00050 -0.00016 3.08536 D62 1.00833 0.00000 0.00050 -0.00052 -0.00002 1.00831 D63 3.12453 0.00000 0.00035 -0.00040 -0.00005 3.12449 D64 -1.11252 0.00000 0.00038 -0.00042 -0.00004 -1.11256 D65 -2.96602 0.00000 0.00059 -0.00035 0.00024 -2.96578 D66 -0.84982 0.00000 0.00044 -0.00022 0.00022 -0.84960 D67 1.19631 0.00000 0.00047 -0.00024 0.00023 1.19654 D68 1.50415 0.00000 -0.00115 -0.00036 -0.00151 1.50263 D69 -2.60672 0.00001 -0.00120 -0.00029 -0.00148 -2.60820 D70 -0.57099 0.00001 -0.00101 -0.00019 -0.00120 -0.57219 D71 -0.53299 -0.00002 -0.00095 -0.00037 -0.00132 -0.53432 D72 1.63933 0.00000 -0.00100 -0.00029 -0.00129 1.63804 D73 -2.60813 -0.00001 -0.00081 -0.00019 -0.00101 -2.60914 D74 -2.74865 0.00000 -0.00093 -0.00060 -0.00154 -2.75019 D75 -0.57633 0.00002 -0.00098 -0.00053 -0.00151 -0.57784 D76 1.45940 0.00001 -0.00080 -0.00043 -0.00123 1.45817 D77 -1.07824 0.00000 0.00016 -0.00011 0.00005 -1.07819 D78 3.13737 0.00000 0.00008 0.00002 0.00010 3.13747 D79 1.11175 0.00000 -0.00010 0.00027 0.00017 1.11192 D80 1.11306 -0.00001 0.00034 -0.00012 0.00022 1.11328 D81 -0.95451 -0.00001 0.00026 0.00002 0.00028 -0.95423 D82 -2.98013 -0.00001 0.00008 0.00026 0.00034 -2.97979 D83 -3.09917 -0.00001 0.00014 -0.00015 0.00000 -3.09917 D84 1.11645 -0.00001 0.00006 -0.00001 0.00005 1.11650 D85 -0.90918 -0.00001 -0.00012 0.00024 0.00012 -0.90906 D86 -0.95430 -0.00001 0.00060 -0.00009 0.00050 -0.95380 D87 1.15588 -0.00001 0.00066 -0.00043 0.00022 1.15610 D88 -3.06362 0.00000 0.00089 -0.00032 0.00056 -3.06306 D89 -3.08530 -0.00002 0.00054 -0.00009 0.00044 -3.08486 D90 -0.97512 -0.00002 0.00060 -0.00043 0.00016 -0.97496 D91 1.08857 -0.00001 0.00082 -0.00032 0.00050 1.08907 D92 1.12387 0.00000 0.00073 -0.00012 0.00061 1.12447 D93 -3.04913 -0.00001 0.00079 -0.00046 0.00033 -3.04881 D94 -0.98545 0.00001 0.00102 -0.00035 0.00066 -0.98478 D95 1.23710 0.00000 -0.00010 -0.00002 -0.00012 1.23697 D96 -2.75372 0.00001 -0.00012 0.00000 -0.00012 -2.75384 D97 -0.97711 0.00000 -0.00003 -0.00017 -0.00020 -0.97731 D98 1.31526 0.00000 -0.00004 -0.00015 -0.00019 1.31506 D99 -3.02789 -0.00001 -0.00026 0.00011 -0.00015 -3.02803 D100 -0.73552 0.00000 -0.00027 0.00013 -0.00014 -0.73566 D101 -1.26434 0.00001 0.00053 -0.00039 0.00013 -1.26421 D102 3.00987 0.00000 0.00044 -0.00034 0.00010 3.00996 D103 0.85367 0.00001 0.00042 -0.00037 0.00005 0.85373 D104 2.72494 0.00001 0.00050 -0.00035 0.00014 2.72509 D105 0.71596 0.00000 0.00041 -0.00030 0.00011 0.71607 D106 -1.44023 0.00001 0.00039 -0.00033 0.00007 -1.44017 D107 2.99192 0.00000 -0.00032 0.00084 0.00052 2.99244 D108 -1.17742 0.00000 -0.00039 0.00090 0.00051 -1.17692 D109 0.94242 0.00000 -0.00032 0.00084 0.00052 0.94294 D110 -1.00642 0.00001 -0.00043 0.00094 0.00051 -1.00591 D111 1.10743 0.00001 -0.00051 0.00100 0.00049 1.10792 D112 -3.05591 0.00001 -0.00043 0.00094 0.00051 -3.05541 D113 -0.87026 -0.00001 -0.00068 0.00079 0.00010 -0.87016 D114 -2.99181 0.00000 -0.00044 0.00059 0.00015 -2.99166 D115 1.23066 -0.00001 -0.00057 0.00068 0.00011 1.23077 D116 1.24409 -0.00001 -0.00081 0.00081 0.00001 1.24409 D117 -0.87746 0.00000 -0.00056 0.00061 0.00005 -0.87740 D118 -2.93817 -0.00001 -0.00069 0.00071 0.00001 -2.93816 D119 -3.00584 0.00000 -0.00068 0.00076 0.00008 -3.00577 D120 1.15580 0.00000 -0.00044 0.00056 0.00012 1.15592 D121 -0.90492 0.00000 -0.00057 0.00066 0.00009 -0.90483 D122 1.09151 -0.00003 0.00031 0.00085 0.00117 1.09268 D123 -3.08814 0.00000 0.00024 0.00029 0.00053 -3.08761 D124 -0.99775 -0.00001 0.00036 0.00050 0.00086 -0.99689 D125 -1.03899 -0.00002 0.00011 0.00107 0.00118 -1.03781 D126 1.06455 0.00001 0.00003 0.00051 0.00054 1.06509 D127 -3.12825 0.00000 0.00015 0.00072 0.00087 -3.12738 D128 -3.07724 -0.00002 0.00004 0.00104 0.00108 -3.07616 D129 -0.97371 0.00000 -0.00004 0.00048 0.00044 -0.97327 D130 1.11668 -0.00001 0.00009 0.00069 0.00077 1.11745 D131 -0.96314 0.00002 -0.00198 -0.00165 -0.00364 -0.96677 D132 2.14945 0.00000 -0.00320 -0.00255 -0.00575 2.14370 D133 -3.11218 0.00003 -0.00162 -0.00105 -0.00267 -3.11485 D134 0.00041 0.00001 -0.00284 -0.00195 -0.00479 -0.00437 D135 1.12358 -0.00001 -0.00215 -0.00177 -0.00392 1.11966 D136 -2.04701 -0.00002 -0.00337 -0.00267 -0.00604 -2.05305 D137 0.67000 0.00002 0.00214 0.00145 0.00359 0.67358 D138 -1.54255 0.00003 0.00229 0.00160 0.00389 -1.53866 D139 2.70595 0.00001 0.00146 0.00135 0.00283 2.70877 D140 -2.44314 0.00003 0.00335 0.00233 0.00567 -2.43747 D141 1.62750 0.00004 0.00350 0.00248 0.00598 1.63348 D142 -0.40719 0.00003 0.00267 0.00223 0.00491 -0.40228 D143 0.57077 0.00007 0.00191 -0.00003 0.00189 0.57267 D144 -1.55070 0.00008 0.00285 0.00037 0.00320 -1.54750 D145 2.67785 0.00005 0.00199 -0.00006 0.00194 2.67979 D146 1.19573 0.00010 0.01831 -0.00030 0.01802 1.21374 D147 -3.01434 0.00005 0.01877 -0.00061 0.01816 -2.99617 D148 -0.92992 -0.00002 0.01890 -0.00080 0.01810 -0.91182 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.065452 0.001800 NO RMS Displacement 0.008635 0.001200 NO Predicted change in Energy=-1.396604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037055 0.140931 -0.109705 2 6 0 0.094936 -0.072539 1.392101 3 6 0 1.264440 -0.194949 2.162839 4 6 0 1.192707 -0.263365 3.554118 5 6 0 -0.023995 -0.181293 4.264636 6 6 0 -1.180222 -0.072780 3.487363 7 6 0 -1.091876 -0.049736 2.100700 8 6 0 -2.482910 0.048916 1.522473 9 6 0 -2.434974 0.894724 0.232949 10 6 0 -1.401462 0.191001 -0.705870 11 1 0 -1.340297 0.761521 -1.640673 12 7 0 -1.858667 -1.161147 -1.084258 13 6 0 -2.139471 -2.013048 0.080054 14 1 0 -1.184166 -2.292907 0.538584 15 1 0 -2.597956 -2.941137 -0.278497 16 6 0 -3.028072 -1.356466 1.155532 17 1 0 -3.060307 -1.994272 2.047228 18 1 0 -4.060586 -1.250796 0.793270 19 6 0 -2.921567 -1.165419 -2.081553 20 1 0 -3.093972 -2.194484 -2.415920 21 1 0 -3.894084 -0.758990 -1.745750 22 1 0 -2.602762 -0.581895 -2.952812 23 6 0 -2.175392 2.379482 0.511211 24 6 0 -3.223078 2.916700 1.512077 25 6 0 -3.092817 2.188690 2.839429 26 6 0 -3.188974 0.646693 2.771323 27 1 0 -4.241620 0.351337 2.855230 28 8 0 -2.494901 0.079058 3.907455 29 8 0 -2.892662 2.761557 3.889881 30 1 0 -3.110049 3.988209 1.699785 31 1 0 -4.230291 2.746278 1.101698 32 1 0 -1.171165 2.534569 0.923659 33 1 0 -2.228965 2.953523 -0.422390 34 1 0 -3.414273 0.833510 -0.264080 35 8 0 0.060249 -0.209749 5.623195 36 6 0 -1.084863 0.179255 6.387579 37 1 0 -1.890918 -0.556477 6.298709 38 1 0 -0.739253 0.223195 7.422609 39 1 0 -1.460884 1.157596 6.073408 40 1 0 2.099328 -0.341211 4.146884 41 1 0 2.239506 -0.218449 1.681888 42 1 0 0.544938 1.086431 -0.347372 43 1 0 0.584274 -0.640246 -0.650982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518006 0.000000 3 C 2.604562 1.405973 0.000000 4 C 3.862976 2.432248 1.394806 0.000000 5 C 4.386618 2.877052 2.465320 1.411359 0.000000 6 C 3.803463 2.452784 2.783103 2.381505 1.397422 7 C 2.489323 1.382445 2.361603 2.716133 2.416671 8 C 3.003780 2.583996 3.809484 4.211325 3.690355 9 C 2.607018 2.946129 4.312484 5.052861 4.819246 10 C 1.557963 2.590394 3.935159 5.008359 5.171262 11 H 2.150835 3.457350 4.708098 5.869612 6.123252 12 N 2.497784 3.336763 4.607708 5.624183 5.739060 13 C 3.068044 3.237224 4.385212 5.121906 5.034013 14 H 2.799148 2.700857 3.610444 4.343042 4.437159 15 H 4.058438 4.274508 5.331020 6.019014 5.906105 16 C 3.638410 3.384909 4.559544 4.976249 4.480183 17 H 4.336485 3.752041 4.685549 4.832689 4.174085 18 H 4.420738 4.360648 5.598788 6.016177 5.430312 19 C 3.787899 4.728631 6.039812 7.035747 7.045463 20 H 4.536091 5.401186 6.630152 7.599091 7.622829 21 H 4.352052 5.121485 6.496582 7.362723 7.171894 22 H 3.946438 5.139581 6.424552 7.539707 7.674769 23 C 3.208047 3.455830 4.603044 5.252429 5.027353 24 C 4.578595 4.467567 5.499424 5.812220 5.235291 25 C 4.763067 4.167696 5.012504 4.988895 4.131066 26 C 4.354697 3.633678 4.572911 4.543138 3.596198 27 H 5.209814 4.596317 5.576247 5.513457 4.478670 28 O 4.748916 3.613481 4.153482 3.720289 2.510127 29 O 5.607817 4.816300 5.385638 5.094421 4.126749 30 H 5.289618 5.182303 6.070368 6.326779 5.786790 31 H 5.144469 5.170846 6.322096 6.669424 6.022273 32 H 2.873524 2.935892 3.862384 4.509506 4.455787 33 H 3.625368 4.224920 5.366578 6.153765 6.054518 34 H 3.523515 3.984772 5.370104 6.083258 5.747441 35 O 5.743662 4.233460 3.663927 2.359325 1.361466 36 C 6.593548 5.139078 4.848472 3.662204 2.400484 37 H 6.728389 5.315318 5.214634 4.138530 2.786327 38 H 7.572660 6.095109 5.644007 4.351371 3.263127 39 H 6.442694 5.084136 4.954727 3.925238 2.670005 40 H 4.754364 3.417396 2.157514 1.085999 2.132590 41 H 2.861773 2.168973 1.087483 2.145473 3.434444 42 H 1.099273 2.138102 2.908741 4.178897 4.816786 43 H 1.096662 2.176220 2.928908 4.265572 4.974328 6 7 8 9 10 6 C 0.000000 7 C 1.389666 0.000000 8 C 2.360636 1.509654 0.000000 9 C 3.619624 2.486847 1.542906 0.000000 10 C 4.207343 2.833837 2.480974 1.563571 0.000000 11 H 5.197926 3.836368 3.437857 2.174056 1.096855 12 N 4.748111 3.459359 2.940914 2.508739 1.476658 13 C 4.036652 3.005838 2.539728 2.926745 2.453603 14 H 3.691108 2.735058 2.852877 3.437866 2.786697 15 H 4.941573 4.035970 3.492441 3.873238 3.380020 16 C 3.240345 2.519870 1.551434 2.504153 2.916390 17 H 3.049728 2.767455 2.187092 3.468277 3.886738 18 H 4.116109 3.459069 2.170264 2.749514 3.375965 19 C 5.936242 4.699336 3.828319 3.136540 2.458272 20 H 6.558416 5.385925 4.573530 4.122377 3.388127 21 H 5.934763 4.811506 3.650398 2.962942 2.863040 22 H 6.615034 5.301316 4.521113 3.515342 2.662563 23 C 3.982642 3.098642 2.559054 1.532748 2.621011 24 C 4.124562 3.699762 2.961780 2.519060 3.958157 25 C 3.031846 3.091931 2.585536 2.983428 4.406880 26 C 2.250654 2.309236 1.554185 2.659582 3.936207 27 H 3.154620 3.263597 2.227277 3.230417 4.557811 28 O 1.388493 2.291164 2.385203 3.764425 4.742458 29 O 3.335856 3.787792 3.623664 4.131306 5.472875 30 H 4.838522 4.531970 3.992840 3.489553 4.808870 31 H 4.789719 4.320341 3.241320 2.721422 4.218887 32 H 3.656629 2.840835 2.873626 2.182518 2.863688 33 H 5.054161 4.083934 3.504814 2.170383 2.897697 34 H 4.459336 3.430136 2.162128 1.099915 2.158565 35 O 2.473723 3.709578 4.832235 6.041585 6.508016 36 C 2.912708 4.292997 5.063673 6.341464 7.100521 37 H 2.939849 4.303317 4.850710 6.260624 7.061332 38 H 3.970921 5.340557 6.154862 7.417387 8.155472 39 H 2.877538 4.168480 4.794238 5.926965 6.848098 40 H 3.355960 3.802053 5.294963 6.116070 6.007329 41 H 3.869819 3.361840 4.732664 5.018898 4.373291 42 H 4.361782 3.156436 3.706834 3.041940 2.172277 43 H 4.534465 3.275658 3.821841 3.500476 2.153400 11 12 13 14 15 11 H 0.000000 12 N 2.067597 0.000000 13 C 3.361222 1.469764 0.000000 14 H 3.755405 2.090322 1.095982 0.000000 15 H 4.140882 2.089058 1.095499 1.756879 0.000000 16 C 3.892713 2.534229 1.541870 2.158132 2.180050 17 H 4.914615 3.456044 2.172111 2.425921 2.553295 18 H 4.168149 2.895098 2.186410 3.069959 2.478956 19 C 2.531381 1.457522 2.450039 3.339896 2.551256 20 H 3.523401 2.089757 2.678409 3.519394 2.317779 21 H 2.974025 2.177665 2.825755 3.861960 2.931646 22 H 2.262807 2.093013 3.385427 4.138819 3.566232 23 C 2.818826 3.896394 4.413785 4.776452 5.395478 24 C 4.257874 5.023087 5.246647 5.678455 6.157206 25 C 5.017913 5.304702 5.116408 5.387166 6.023411 26 C 4.785029 4.461335 3.926654 4.200670 4.745864 27 H 5.366476 4.846198 4.208438 4.659066 4.833452 28 O 5.707941 5.182673 4.376327 4.323602 5.162789 29 O 6.082516 6.418630 6.154586 6.300615 7.069861 30 H 4.970130 5.986043 6.291314 6.671568 7.224380 31 H 4.451058 5.066653 5.297779 5.915180 6.075865 32 H 3.122195 4.261773 4.725474 4.842828 5.784831 33 H 2.660604 4.183981 4.992723 5.435081 5.907950 34 H 2.490294 2.659183 3.137904 3.923280 3.861934 35 O 7.461144 7.041117 6.230335 5.633950 7.025419 36 C 8.053391 7.630452 6.760419 6.350763 7.514178 37 H 8.066851 7.407757 6.391795 6.057534 7.031795 38 H 9.099128 8.691161 7.802212 7.342923 8.530815 39 H 7.725183 7.534387 6.814232 6.528156 7.644556 40 H 6.822232 6.610814 6.107500 5.254549 6.957592 41 H 4.981439 5.033414 4.996187 4.163178 5.887034 42 H 2.309178 3.372229 4.122561 3.898031 5.109191 43 H 2.578452 2.535159 3.136524 2.696987 3.944545 16 17 18 19 20 16 C 0.000000 17 H 1.096794 0.000000 18 H 1.099311 1.767972 0.000000 19 C 3.244466 4.213440 3.093422 0.000000 20 H 3.669044 4.467763 3.481923 1.095673 0.000000 21 H 3.086161 4.075265 2.591567 1.106227 1.774811 22 H 4.202302 5.215799 4.075022 1.096007 1.769176 23 C 3.885810 4.719337 4.100296 4.454831 5.507544 24 C 4.292447 4.942725 4.311163 5.446906 6.447483 25 C 3.925282 4.257442 4.117452 5.957805 6.843312 26 C 2.578627 2.741453 2.876259 5.187067 5.915134 27 H 2.697826 2.747771 2.617495 5.330564 5.965176 28 O 3.149299 2.842328 3.730687 6.131801 6.746329 29 O 4.945009 5.103076 5.201156 7.147027 8.022842 30 H 5.372940 5.992768 5.401153 6.394835 7.427313 31 H 4.275598 4.973500 4.012546 5.210299 6.170574 32 H 4.317641 5.034051 4.763900 5.077905 6.100321 33 H 4.658800 5.592032 4.744361 4.494241 5.587877 34 H 2.638266 3.669303 2.424879 2.746212 3.728506 35 O 5.550919 5.070497 6.433758 8.316711 8.860906 36 C 5.788680 5.240730 6.495865 8.769711 9.336635 37 H 5.327792 4.637867 5.958137 8.465331 8.948472 38 H 6.856404 6.260925 7.559897 9.849865 10.401275 39 H 5.741262 5.357476 6.359140 8.604265 9.272114 40 H 6.022388 5.810594 7.072383 8.042520 8.571778 41 H 5.414749 5.601342 6.445660 6.457314 7.010187 42 H 4.581797 5.312498 5.289097 4.482730 5.318361 43 H 4.101891 4.732515 4.902383 3.822730 4.365794 21 22 23 24 25 21 H 0.000000 22 H 1.776478 0.000000 23 C 4.230576 4.577319 0.000000 24 C 4.957255 5.706154 1.545310 0.000000 25 C 5.509511 6.439438 2.509716 1.519483 0.000000 26 C 4.782998 5.883774 3.022915 2.596111 1.546493 27 H 4.745800 6.106564 3.725197 3.069621 2.166994 28 O 5.883771 6.892878 4.114428 3.784216 2.439003 29 O 6.719928 7.621362 3.475036 2.405659 1.213131 30 H 5.917965 6.541395 2.207780 1.093682 2.130106 31 H 4.528564 5.492234 2.169291 1.100878 2.150456 32 H 5.038607 5.175794 1.096648 2.168549 2.735426 33 H 4.278627 4.363707 1.097271 2.175265 3.459866 34 H 2.227469 3.145027 2.127423 2.744261 3.401708 35 O 8.380917 8.987660 6.150983 6.120148 4.841869 36 C 8.655811 9.493486 6.368827 5.986325 4.545226 37 H 8.292587 9.278901 6.495838 6.062133 4.576803 38 H 9.745586 10.572143 7.381023 6.954045 5.514343 39 H 8.410291 9.262957 5.739475 5.196683 3.766296 40 H 8.415382 8.518994 6.236467 6.773787 5.921842 41 H 7.047113 6.712681 5.254622 6.300620 5.963882 42 H 5.006591 4.413575 3.131987 4.583162 4.960236 43 H 4.611758 3.931797 4.252671 5.641509 5.805761 26 27 28 29 30 26 C 0.000000 27 H 1.096512 0.000000 28 O 1.447323 2.057266 0.000000 29 O 2.410730 2.949466 2.711886 0.000000 30 H 3.510007 3.980244 4.531410 2.519614 0.000000 31 H 2.877541 2.968290 4.242395 3.092483 1.776244 32 H 3.324078 4.233812 4.084710 3.437084 2.544545 33 H 4.054983 4.643807 5.203925 4.367268 2.520022 34 H 3.049481 3.262988 4.337759 4.609212 3.728464 35 O 4.407281 5.146118 3.091272 4.533510 6.562529 36 C 4.209880 4.740487 2.854691 4.021805 6.370629 37 H 3.946520 4.267022 2.546918 4.220816 6.579555 38 H 5.273988 5.757078 3.931842 4.853928 7.248911 39 H 3.761793 4.328882 2.631309 3.064387 5.464494 40 H 5.552861 6.508119 4.619620 5.883296 7.202067 41 H 5.603904 6.611080 5.239873 6.332047 6.805441 42 H 4.884847 5.805873 5.325315 5.707666 5.096086 43 H 5.254122 6.046984 5.547799 6.654381 6.371556 31 32 33 34 35 31 H 0.000000 32 H 3.071606 0.000000 33 H 2.524103 1.762473 0.000000 34 H 2.487954 3.055464 2.434024 0.000000 35 O 6.898606 5.579723 7.196937 6.915252 0.000000 36 C 6.665123 5.950578 7.441856 7.078049 1.430695 37 H 6.587092 6.242097 7.589964 6.879162 2.093703 38 H 7.649001 6.911248 8.439073 8.161704 2.016069 39 H 5.908590 5.338531 6.783119 6.639618 2.094318 40 H 7.672667 5.418064 7.104059 7.157958 2.520837 41 H 7.140343 4.448224 5.869977 6.071130 4.503681 42 H 5.259059 2.580239 3.344578 3.968155 6.128840 43 H 6.141699 3.954809 4.569655 4.279022 6.310724 36 37 38 39 40 36 C 0.000000 37 H 1.094954 0.000000 38 H 1.092091 1.788120 0.000000 39 H 1.094187 1.781498 1.792819 0.000000 40 H 3.928189 4.538584 4.371095 4.316598 0.000000 41 H 5.775217 6.204007 6.482587 5.905238 2.472029 42 H 6.988475 7.266562 7.922558 6.727169 4.965141 43 H 7.280038 7.377791 8.226794 7.254815 5.040271 41 42 43 41 H 0.000000 42 H 2.948248 0.000000 43 H 2.891364 1.753608 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605846 -1.484838 1.457533 2 6 0 0.177276 -1.534245 0.946568 3 6 0 -0.823026 -2.422032 1.380146 4 6 0 -2.134805 -2.289000 0.925149 5 6 0 -2.542504 -1.260108 0.049308 6 6 0 -1.537124 -0.391972 -0.384672 7 6 0 -0.227417 -0.566814 0.045760 8 6 0 0.643282 0.488546 -0.592325 9 6 0 1.755087 0.892587 0.398231 10 6 0 2.511734 -0.427384 0.758670 11 1 0 3.317378 -0.182250 1.461477 12 7 0 3.170913 -1.005938 -0.429302 13 6 0 2.235329 -1.250678 -1.536096 14 1 0 1.607676 -2.109168 -1.271100 15 1 0 2.816972 -1.548215 -2.415460 16 6 0 1.319579 -0.058020 -1.877173 17 1 0 0.557894 -0.372833 -2.600834 18 1 0 1.896992 0.752602 -2.344049 19 6 0 4.381526 -0.301381 -0.832273 20 1 0 4.886400 -0.877372 -1.615751 21 1 0 4.231684 0.723968 -1.219500 22 1 0 5.063461 -0.235078 0.023179 23 6 0 1.220468 1.697297 1.588164 24 6 0 0.430557 2.924158 1.079405 25 6 0 -0.776000 2.467285 0.276712 26 6 0 -0.474144 1.521324 -0.908902 27 1 0 -0.265557 2.123681 -1.801087 28 8 0 -1.652030 0.730191 -1.194277 29 8 0 -1.912967 2.787021 0.553774 30 1 0 0.074874 3.559398 1.895555 31 1 0 1.086536 3.530344 0.435851 32 1 0 0.565328 1.083471 2.217962 33 1 0 2.051540 2.030817 2.222267 34 1 0 2.472692 1.541790 -0.124636 35 8 0 -3.865151 -1.220639 -0.271063 36 6 0 -4.384080 -0.039154 -0.888878 37 1 0 -4.006472 0.074029 -1.910409 38 1 0 -5.467244 -0.176882 -0.910128 39 1 0 -4.128739 0.856568 -0.314659 40 1 0 -2.908076 -2.966462 1.275134 41 1 0 -0.587236 -3.210951 2.090519 42 1 0 1.583601 -1.266104 2.534594 43 1 0 2.105594 -2.455799 1.356763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4805372 0.2691795 0.2210265 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1980.8261557170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.06D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000434 0.000328 -0.000451 Ang= -0.08 deg. 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) = -978.949688125 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000001789 -0.000009092 0.000007422 2 6 0.000016642 -0.000025288 -0.000032367 3 6 -0.000055270 -0.000028442 0.000022406 4 6 0.000037310 -0.000017136 0.000041181 5 6 -0.000089940 0.000183842 0.000168031 6 6 0.000124893 0.000008398 -0.000081395 7 6 0.000009479 0.000029278 0.000050838 8 6 0.000029514 -0.000005140 -0.000041339 9 6 -0.000005650 -0.000022712 0.000022081 10 6 -0.000003790 -0.000012626 -0.000007171 11 1 0.000001040 -0.000019406 -0.000007197 12 7 0.000002805 -0.000006818 0.000018665 13 6 0.000010284 -0.000018116 0.000023246 14 1 0.000001590 0.000002598 0.000015638 15 1 -0.000008732 -0.000003191 0.000020137 16 6 -0.000021225 0.000010839 0.000004785 17 1 -0.000001339 0.000010568 0.000010276 18 1 -0.000010644 0.000003638 0.000005987 19 6 -0.000005963 -0.000017357 -0.000002776 20 1 -0.000007831 -0.000012802 0.000015221 21 1 0.000000272 -0.000013605 0.000005370 22 1 -0.000005069 -0.000023670 0.000000313 23 6 0.000047357 -0.000019744 -0.000067292 24 6 -0.000041653 0.000050026 0.000031836 25 6 -0.000037733 -0.000079526 -0.000125815 26 6 0.000003410 0.000001327 0.000127395 27 1 0.000006364 0.000010758 -0.000013899 28 8 -0.000241275 -0.000051844 -0.000260232 29 8 0.000052042 0.000048605 0.000091223 30 1 0.000009737 0.000009919 -0.000033924 31 1 0.000019074 0.000001853 -0.000008128 32 1 0.000003118 -0.000006189 -0.000002713 33 1 -0.000002447 -0.000014333 -0.000000449 34 1 0.000001817 -0.000001147 -0.000011906 35 8 0.000035011 -0.000151606 -0.000116583 36 6 0.000006290 0.000018735 0.000150750 37 1 0.000077530 0.000097986 0.000046257 38 1 0.000056786 0.000029677 -0.000030335 39 1 -0.000010732 0.000055693 -0.000018597 40 1 0.000007079 0.000020176 -0.000006924 41 1 0.000001156 -0.000007999 0.000009001 42 1 -0.000008683 -0.000011235 -0.000015323 43 1 -0.000004418 -0.000014891 -0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260232 RMS 0.000055697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610335 RMS 0.000067580 Search for a local minimum. Step number 21 out of a maximum of 258 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 12 14 15 16 17 18 19 20 21 DE= -1.64D-05 DEPred=-1.40D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 8.4643D-01 1.6541D-01 Trust test= 1.18D+00 RLast= 5.51D-02 DXMaxT set to 5.03D-01 ITU= 1 0 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00180 0.00304 0.00544 0.00604 0.00755 Eigenvalues --- 0.00910 0.01099 0.01234 0.01328 0.01771 Eigenvalues --- 0.01818 0.02090 0.02410 0.02449 0.02535 Eigenvalues --- 0.02634 0.02714 0.02793 0.02824 0.02847 Eigenvalues --- 0.03276 0.03527 0.03816 0.04021 0.04214 Eigenvalues --- 0.04232 0.04523 0.04640 0.04795 0.04850 Eigenvalues --- 0.05019 0.05427 0.05601 0.05791 0.05847 Eigenvalues --- 0.06060 0.06539 0.06777 0.06858 0.07331 Eigenvalues --- 0.07633 0.07786 0.07904 0.07938 0.08131 Eigenvalues --- 0.08425 0.08907 0.09581 0.09694 0.09822 Eigenvalues --- 0.10163 0.10452 0.10833 0.11087 0.11345 Eigenvalues --- 0.12382 0.14466 0.14599 0.15964 0.15983 Eigenvalues --- 0.15997 0.16000 0.16007 0.16041 0.16094 Eigenvalues --- 0.16876 0.17163 0.17479 0.17791 0.20040 Eigenvalues --- 0.20335 0.22578 0.22887 0.23827 0.24547 Eigenvalues --- 0.24846 0.25085 0.25532 0.26251 0.26542 Eigenvalues --- 0.26989 0.27297 0.27846 0.28651 0.29262 Eigenvalues --- 0.29401 0.30377 0.31730 0.31801 0.31884 Eigenvalues --- 0.31940 0.31951 0.32010 0.32034 0.32049 Eigenvalues --- 0.32059 0.32065 0.32096 0.32103 0.32128 Eigenvalues --- 0.32140 0.32350 0.32562 0.33274 0.33329 Eigenvalues --- 0.33812 0.34285 0.34518 0.34897 0.35480 Eigenvalues --- 0.36004 0.37273 0.42972 0.43560 0.46565 Eigenvalues --- 0.47085 0.50907 0.51255 0.53206 0.55217 Eigenvalues --- 0.55973 0.61370 0.87164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.70170517D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50159 -0.47510 0.15294 -0.58588 0.40645 Iteration 1 RMS(Cart)= 0.01063358 RMS(Int)= 0.00010158 Iteration 2 RMS(Cart)= 0.00020149 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86861 -0.00001 0.00003 0.00000 0.00003 2.86864 R2 2.94412 -0.00004 0.00004 -0.00001 0.00003 2.94415 R3 2.07732 0.00000 0.00001 -0.00001 0.00000 2.07733 R4 2.07239 0.00000 0.00000 -0.00001 0.00000 2.07239 R5 2.65690 -0.00007 0.00001 0.00001 0.00002 2.65692 R6 2.61244 0.00001 -0.00007 0.00005 -0.00002 2.61243 R7 2.63580 -0.00006 0.00003 0.00004 0.00007 2.63587 R8 2.05505 0.00000 0.00001 0.00000 0.00001 2.05505 R9 2.66708 0.00001 0.00003 0.00001 0.00003 2.66711 R10 2.05224 0.00000 -0.00001 0.00000 -0.00001 2.05223 R11 2.64074 0.00026 -0.00007 0.00005 -0.00003 2.64072 R12 2.57280 0.00004 -0.00015 0.00004 -0.00010 2.57269 R13 2.62609 0.00007 -0.00009 0.00001 -0.00007 2.62601 R14 2.62387 0.00014 0.00006 0.00001 0.00008 2.62395 R15 2.85283 0.00006 0.00010 -0.00005 0.00006 2.85289 R16 2.91567 0.00000 -0.00001 -0.00002 -0.00003 2.91564 R17 2.93178 -0.00002 -0.00008 -0.00005 -0.00013 2.93165 R18 2.93698 -0.00002 0.00029 0.00015 0.00044 2.93742 R19 2.95472 -0.00001 0.00009 0.00006 0.00015 2.95487 R20 2.89647 0.00001 0.00000 0.00001 0.00001 2.89648 R21 2.07854 0.00000 0.00001 -0.00001 0.00000 2.07853 R22 2.07275 0.00000 0.00001 0.00000 0.00000 2.07276 R23 2.79048 -0.00001 -0.00001 0.00000 -0.00001 2.79047 R24 2.77745 0.00001 0.00002 0.00001 0.00003 2.77748 R25 2.75432 0.00001 0.00001 0.00000 0.00001 2.75433 R26 2.07111 0.00000 -0.00002 0.00001 -0.00001 2.07110 R27 2.07019 0.00000 0.00000 -0.00001 -0.00002 2.07017 R28 2.91371 0.00000 0.00001 -0.00001 -0.00001 2.91371 R29 2.07264 0.00000 -0.00003 0.00000 -0.00003 2.07261 R30 2.07740 0.00001 0.00002 0.00000 0.00002 2.07741 R31 2.07052 -0.00001 0.00000 -0.00001 -0.00002 2.07051 R32 2.09047 0.00000 -0.00002 0.00000 -0.00001 2.09045 R33 2.07115 0.00000 0.00001 0.00000 0.00000 2.07116 R34 2.92021 0.00005 0.00032 0.00009 0.00041 2.92062 R35 2.07236 0.00000 0.00002 -0.00002 0.00000 2.07236 R36 2.07354 -0.00001 -0.00004 -0.00001 -0.00005 2.07349 R37 2.87141 0.00001 -0.00016 0.00009 -0.00007 2.87134 R38 2.06676 0.00000 -0.00002 0.00000 -0.00002 2.06674 R39 2.08036 -0.00001 -0.00014 0.00003 -0.00011 2.08025 R40 2.92245 -0.00003 -0.00015 -0.00001 -0.00016 2.92229 R41 2.29249 0.00011 0.00023 -0.00001 0.00021 2.29270 R42 2.07211 -0.00001 -0.00002 -0.00002 -0.00004 2.07207 R43 2.73504 -0.00013 -0.00033 -0.00009 -0.00042 2.73463 R44 2.70362 0.00001 0.00040 0.00004 0.00044 2.70406 R45 2.06916 -0.00011 -0.00024 -0.00009 -0.00033 2.06884 R46 2.06375 -0.00001 0.00003 -0.00002 0.00001 2.06377 R47 2.06771 0.00004 0.00018 0.00006 0.00024 2.06795 A1 2.00237 0.00000 0.00004 -0.00003 0.00002 2.00238 A2 1.89361 0.00000 0.00002 -0.00001 0.00001 1.89361 A3 1.94884 0.00001 0.00004 0.00004 0.00008 1.94892 A4 1.89254 -0.00001 -0.00007 -0.00002 -0.00009 1.89245 A5 1.87000 -0.00001 -0.00004 0.00000 -0.00004 1.86996 A6 1.84983 0.00000 0.00001 0.00002 0.00003 1.84986 A7 2.19728 -0.00003 0.00018 0.00000 0.00018 2.19746 A8 2.06241 0.00004 -0.00009 -0.00002 -0.00011 2.06230 A9 2.02034 -0.00001 -0.00010 0.00001 -0.00009 2.02025 A10 2.10400 0.00005 0.00006 0.00001 0.00008 2.10408 A11 2.10048 -0.00001 0.00001 -0.00003 -0.00001 2.10047 A12 2.07853 -0.00003 -0.00010 0.00001 -0.00008 2.07844 A13 2.14556 0.00007 -0.00001 0.00000 -0.00001 2.14556 A14 2.10021 -0.00005 -0.00004 -0.00003 -0.00007 2.10014 A15 2.03652 -0.00003 0.00003 0.00003 0.00006 2.03658 A16 2.02393 -0.00010 -0.00012 -0.00003 -0.00015 2.02377 A17 2.03509 -0.00049 0.00040 0.00002 0.00043 2.03552 A18 2.22415 0.00058 -0.00028 0.00001 -0.00027 2.22388 A19 2.09868 -0.00004 0.00014 0.00006 0.00020 2.09888 A20 2.24416 0.00019 0.00004 -0.00003 0.00000 2.24416 A21 1.93936 -0.00015 -0.00018 -0.00002 -0.00020 1.93917 A22 2.17216 0.00002 0.00004 -0.00005 -0.00001 2.17215 A23 2.20904 -0.00006 0.00000 0.00004 0.00004 2.20908 A24 1.90149 0.00004 -0.00002 0.00002 0.00000 1.90149 A25 1.90426 0.00001 -0.00002 0.00000 -0.00003 1.90423 A26 1.93390 0.00000 0.00020 -0.00001 0.00019 1.93409 A27 1.70718 0.00000 -0.00037 -0.00001 -0.00037 1.70681 A28 1.88581 0.00000 0.00002 -0.00001 0.00001 1.88582 A29 2.06559 0.00001 0.00015 0.00007 0.00022 2.06581 A30 1.95933 -0.00002 0.00000 -0.00004 -0.00004 1.95929 A31 1.85005 0.00001 -0.00010 0.00000 -0.00009 1.84995 A32 1.96553 -0.00001 0.00012 0.00000 0.00011 1.96564 A33 1.89600 0.00000 0.00009 0.00000 0.00008 1.89608 A34 2.01866 0.00001 0.00013 0.00002 0.00015 2.01881 A35 1.86726 -0.00001 -0.00007 -0.00005 -0.00012 1.86714 A36 1.86161 0.00000 -0.00017 0.00003 -0.00014 1.86147 A37 1.97689 0.00001 0.00004 0.00003 0.00007 1.97696 A38 1.86643 0.00000 -0.00004 0.00004 0.00000 1.86644 A39 1.93319 -0.00001 -0.00006 -0.00009 -0.00015 1.93304 A40 1.89071 0.00000 0.00007 0.00000 0.00006 1.89077 A41 1.94048 0.00000 -0.00002 0.00001 -0.00001 1.94048 A42 1.84955 0.00000 0.00001 0.00002 0.00003 1.84958 A43 1.96807 0.00000 -0.00007 0.00000 -0.00007 1.96800 A44 1.98647 0.00000 0.00005 -0.00001 0.00004 1.98651 A45 1.98342 0.00000 0.00002 0.00002 0.00004 1.98346 A46 1.88904 0.00000 -0.00005 0.00001 -0.00004 1.88901 A47 1.88781 0.00000 0.00003 0.00000 0.00003 1.88784 A48 1.99966 0.00000 -0.00005 -0.00002 -0.00007 1.99959 A49 1.86022 0.00000 0.00006 0.00002 0.00008 1.86030 A50 1.89574 0.00000 -0.00002 0.00002 0.00000 1.89574 A51 1.92608 0.00000 0.00004 -0.00003 0.00001 1.92608 A52 1.92646 0.00000 -0.00012 -0.00005 -0.00016 1.92629 A53 1.92284 -0.00001 -0.00006 0.00000 -0.00006 1.92277 A54 1.89748 0.00001 0.00008 -0.00002 0.00006 1.89755 A55 1.91388 0.00001 0.00002 0.00001 0.00003 1.91390 A56 1.93090 0.00000 0.00006 0.00003 0.00009 1.93099 A57 1.87151 0.00000 0.00002 0.00003 0.00005 1.87156 A58 1.90319 0.00000 -0.00001 -0.00001 -0.00002 1.90318 A59 2.01786 0.00000 -0.00001 -0.00001 -0.00002 2.01785 A60 1.90736 0.00001 0.00002 0.00002 0.00004 1.90740 A61 1.87483 0.00000 -0.00001 -0.00001 -0.00002 1.87481 A62 1.87887 0.00000 -0.00001 0.00000 0.00000 1.87886 A63 1.87698 0.00000 0.00002 0.00000 0.00002 1.87700 A64 1.91720 0.00000 -0.00015 0.00007 -0.00008 1.91712 A65 1.93944 0.00000 0.00027 -0.00008 0.00018 1.93963 A66 1.92201 0.00001 -0.00006 0.00007 0.00002 1.92203 A67 1.90507 0.00000 -0.00014 -0.00002 -0.00016 1.90491 A68 1.91357 -0.00001 0.00002 -0.00006 -0.00004 1.91352 A69 1.86578 0.00000 0.00006 0.00002 0.00009 1.86587 A70 1.91888 -0.00001 -0.00115 0.00013 -0.00102 1.91786 A71 1.96242 0.00000 -0.00025 0.00004 -0.00022 1.96220 A72 1.90185 0.00000 -0.00001 -0.00001 -0.00002 1.90182 A73 1.88664 0.00002 0.00032 0.00002 0.00034 1.88698 A74 1.90700 0.00000 0.00070 -0.00008 0.00062 1.90761 A75 1.88620 0.00000 0.00045 -0.00009 0.00036 1.88656 A76 2.01964 0.00001 -0.00037 0.00001 -0.00035 2.01928 A77 2.14636 0.00002 -0.00017 0.00003 -0.00014 2.14622 A78 2.11676 -0.00003 0.00048 -0.00004 0.00044 2.11720 A79 1.97213 0.00001 -0.00112 0.00001 -0.00110 1.97103 A80 1.97579 -0.00002 0.00015 -0.00004 0.00011 1.97590 A81 1.83595 0.00000 -0.00036 -0.00002 -0.00038 1.83557 A82 1.90170 0.00001 0.00062 0.00001 0.00063 1.90233 A83 1.90357 -0.00001 0.00040 0.00002 0.00042 1.90399 A84 1.86990 0.00000 0.00035 0.00002 0.00037 1.87027 A85 1.83325 0.00010 -0.00038 0.00007 -0.00031 1.83294 A86 2.06909 0.00061 -0.00027 -0.00026 -0.00053 2.06856 A87 1.94244 0.00006 0.00025 -0.00006 0.00019 1.94264 A88 1.83797 -0.00011 -0.00008 0.00002 -0.00006 1.83791 A89 1.94417 0.00001 -0.00011 0.00001 -0.00010 1.94408 A90 1.91445 0.00001 0.00012 0.00013 0.00025 1.91470 A91 1.90128 0.00001 -0.00033 -0.00006 -0.00039 1.90090 A92 1.92293 0.00002 0.00017 -0.00004 0.00012 1.92306 D1 3.10616 -0.00001 -0.00038 -0.00010 -0.00047 3.10569 D2 -0.12477 -0.00001 -0.00042 -0.00023 -0.00066 -0.12543 D3 -1.05803 -0.00001 -0.00043 -0.00015 -0.00058 -1.05861 D4 1.99423 -0.00001 -0.00048 -0.00029 -0.00076 1.99346 D5 0.97433 0.00000 -0.00039 -0.00011 -0.00050 0.97383 D6 -2.25660 0.00000 -0.00043 -0.00024 -0.00068 -2.25728 D7 0.63705 -0.00001 0.00008 0.00012 0.00020 0.63725 D8 2.71856 0.00000 0.00016 0.00016 0.00032 2.71888 D9 -1.55697 -0.00001 0.00012 0.00016 0.00027 -1.55670 D10 -1.48254 -0.00001 0.00009 0.00016 0.00025 -1.48229 D11 0.59898 0.00000 0.00017 0.00020 0.00037 0.59935 D12 2.60663 -0.00001 0.00012 0.00020 0.00033 2.60696 D13 2.81108 0.00000 0.00014 0.00014 0.00028 2.81136 D14 -1.39059 0.00000 0.00022 0.00019 0.00040 -1.39019 D15 0.61706 0.00000 0.00017 0.00019 0.00036 0.61742 D16 3.03595 -0.00001 -0.00127 -0.00008 -0.00136 3.03460 D17 -0.08519 0.00000 -0.00011 -0.00011 -0.00022 -0.08541 D18 -0.01819 -0.00002 -0.00123 0.00005 -0.00117 -0.01937 D19 -3.13934 -0.00001 -0.00006 0.00003 -0.00004 -3.13938 D20 -3.00385 0.00001 -0.00008 0.00000 -0.00008 -3.00393 D21 0.09998 0.00002 0.00074 0.00025 0.00099 0.10097 D22 0.05740 0.00002 -0.00011 -0.00012 -0.00023 0.05717 D23 -3.12195 0.00002 0.00071 0.00012 0.00084 -3.12111 D24 -0.02905 -0.00001 0.00079 0.00006 0.00084 -0.02821 D25 -3.12374 0.00002 0.00130 0.00004 0.00134 -3.12240 D26 3.09235 -0.00002 -0.00036 0.00008 -0.00028 3.09207 D27 -0.00234 0.00000 0.00016 0.00006 0.00022 -0.00212 D28 0.03823 0.00003 0.00100 -0.00010 0.00090 0.03913 D29 -3.09779 0.00001 -0.00180 -0.00016 -0.00196 -3.09975 D30 3.13452 0.00001 0.00050 -0.00008 0.00042 3.13493 D31 -0.00150 -0.00001 -0.00230 -0.00014 -0.00245 -0.00395 D32 -0.00079 -0.00004 -0.00228 0.00003 -0.00225 -0.00304 D33 -3.09029 -0.00005 -0.00229 -0.00001 -0.00230 -3.09259 D34 3.13453 -0.00001 0.00088 0.00010 0.00098 3.13550 D35 0.04503 -0.00003 0.00087 0.00006 0.00093 0.04596 D36 2.89042 -0.00015 -0.03476 -0.00059 -0.03535 2.85507 D37 -0.24486 -0.00018 -0.03793 -0.00066 -0.03859 -0.28345 D38 -0.04892 0.00001 0.00194 0.00008 0.00202 -0.04690 D39 3.12472 0.00001 0.00125 -0.00013 0.00112 3.12584 D40 3.04902 0.00004 0.00196 0.00011 0.00207 3.05109 D41 -0.06052 0.00003 0.00126 -0.00010 0.00116 -0.05936 D42 2.76505 -0.00003 -0.00220 0.00013 -0.00208 2.76297 D43 -0.32830 -0.00005 -0.00222 0.00009 -0.00213 -0.33044 D44 -0.56482 -0.00002 -0.00064 -0.00011 -0.00075 -0.56557 D45 1.50933 -0.00001 -0.00050 -0.00013 -0.00063 1.50870 D46 -2.72372 -0.00003 -0.00061 -0.00019 -0.00080 -2.72451 D47 2.54386 -0.00001 0.00008 0.00010 0.00018 2.54404 D48 -1.66517 -0.00001 0.00022 0.00008 0.00030 -1.66488 D49 0.38496 -0.00003 0.00010 0.00003 0.00013 0.38510 D50 0.98957 0.00001 0.00014 -0.00005 0.00009 0.98966 D51 -1.23411 0.00000 -0.00003 -0.00008 -0.00011 -1.23422 D52 2.99095 0.00000 0.00006 -0.00011 -0.00005 2.99090 D53 -1.11434 0.00000 -0.00010 -0.00003 -0.00013 -1.11447 D54 2.94517 -0.00001 -0.00028 -0.00006 -0.00033 2.94484 D55 0.88704 -0.00001 -0.00019 -0.00009 -0.00028 0.88677 D56 2.91836 0.00003 -0.00025 -0.00002 -0.00027 2.91809 D57 0.69468 0.00002 -0.00042 -0.00004 -0.00047 0.69421 D58 -1.36344 0.00002 -0.00034 -0.00008 -0.00041 -1.36386 D59 -1.07696 -0.00001 0.00012 0.00016 0.00028 -1.07668 D60 1.03922 -0.00001 0.00003 0.00014 0.00017 1.03938 D61 3.08536 -0.00001 0.00007 0.00016 0.00023 3.08559 D62 1.00831 0.00000 0.00022 0.00015 0.00037 1.00868 D63 3.12449 0.00000 0.00013 0.00012 0.00026 3.12474 D64 -1.11256 0.00000 0.00017 0.00015 0.00032 -1.11224 D65 -2.96578 0.00000 0.00044 0.00020 0.00064 -2.96514 D66 -0.84960 0.00000 0.00035 0.00017 0.00053 -0.84908 D67 1.19654 0.00000 0.00039 0.00020 0.00059 1.19713 D68 1.50263 0.00000 -0.00176 0.00005 -0.00171 1.50092 D69 -2.60820 0.00001 -0.00170 0.00005 -0.00165 -2.60985 D70 -0.57219 0.00000 -0.00142 0.00004 -0.00138 -0.57357 D71 -0.53432 -0.00002 -0.00155 0.00003 -0.00152 -0.53584 D72 1.63804 -0.00001 -0.00149 0.00003 -0.00147 1.63657 D73 -2.60914 -0.00001 -0.00121 0.00001 -0.00119 -2.61033 D74 -2.75019 -0.00001 -0.00173 0.00003 -0.00170 -2.75189 D75 -0.57784 0.00001 -0.00167 0.00002 -0.00164 -0.57948 D76 1.45817 0.00000 -0.00138 0.00001 -0.00137 1.45680 D77 -1.07819 0.00000 0.00007 0.00001 0.00009 -1.07811 D78 3.13747 0.00000 0.00006 -0.00006 0.00000 3.13748 D79 1.11192 -0.00001 0.00002 -0.00008 -0.00006 1.11186 D80 1.11328 0.00000 0.00024 0.00002 0.00026 1.11355 D81 -0.95423 0.00000 0.00023 -0.00005 0.00018 -0.95405 D82 -2.97979 -0.00001 0.00019 -0.00007 0.00011 -2.97967 D83 -3.09917 0.00000 0.00005 0.00004 0.00009 -3.09908 D84 1.11650 0.00000 0.00004 -0.00003 0.00001 1.11650 D85 -0.90906 -0.00001 0.00000 -0.00006 -0.00006 -0.90912 D86 -0.95380 0.00000 0.00069 0.00015 0.00084 -0.95296 D87 1.15610 0.00000 0.00059 0.00011 0.00070 1.15681 D88 -3.06306 0.00000 0.00080 0.00014 0.00094 -3.06212 D89 -3.08486 -0.00001 0.00062 0.00014 0.00076 -3.08411 D90 -0.97496 -0.00001 0.00052 0.00010 0.00062 -0.97434 D91 1.08907 0.00000 0.00073 0.00013 0.00085 1.08992 D92 1.12447 0.00000 0.00075 0.00017 0.00092 1.12539 D93 -3.04881 0.00000 0.00065 0.00013 0.00078 -3.04803 D94 -0.98478 0.00000 0.00086 0.00015 0.00101 -0.98377 D95 1.23697 0.00000 -0.00011 0.00004 -0.00008 1.23690 D96 -2.75384 0.00001 -0.00010 0.00005 -0.00005 -2.75389 D97 -0.97731 0.00000 -0.00012 0.00006 -0.00005 -0.97736 D98 1.31506 0.00001 -0.00010 0.00008 -0.00003 1.31504 D99 -3.02803 0.00000 -0.00019 0.00005 -0.00013 -3.02817 D100 -0.73566 0.00000 -0.00018 0.00007 -0.00011 -0.73577 D101 -1.26421 0.00000 0.00033 0.00004 0.00037 -1.26384 D102 3.00996 0.00000 0.00026 0.00001 0.00027 3.01024 D103 0.85373 0.00001 0.00023 0.00006 0.00029 0.85402 D104 2.72509 0.00000 0.00030 0.00004 0.00034 2.72543 D105 0.71607 0.00000 0.00024 0.00001 0.00025 0.71632 D106 -1.44017 0.00001 0.00020 0.00007 0.00027 -1.43990 D107 2.99244 0.00000 0.00000 0.00017 0.00018 2.99262 D108 -1.17692 0.00000 -0.00003 0.00016 0.00013 -1.17679 D109 0.94294 0.00000 0.00000 0.00017 0.00017 0.94311 D110 -1.00591 0.00000 -0.00003 0.00018 0.00015 -1.00576 D111 1.10792 0.00000 -0.00007 0.00016 0.00010 1.10802 D112 -3.05541 0.00000 -0.00003 0.00017 0.00014 -3.05527 D113 -0.87016 -0.00001 -0.00026 -0.00016 -0.00041 -0.87058 D114 -2.99166 0.00000 -0.00012 -0.00013 -0.00025 -2.99191 D115 1.23077 -0.00001 -0.00019 -0.00019 -0.00038 1.23039 D116 1.24409 -0.00001 -0.00037 -0.00014 -0.00051 1.24358 D117 -0.87740 0.00000 -0.00023 -0.00011 -0.00034 -0.87775 D118 -2.93816 0.00000 -0.00031 -0.00017 -0.00047 -2.93863 D119 -3.00577 -0.00001 -0.00029 -0.00012 -0.00041 -3.00617 D120 1.15592 0.00000 -0.00015 -0.00009 -0.00024 1.15568 D121 -0.90483 0.00000 -0.00022 -0.00015 -0.00037 -0.90521 D122 1.09268 -0.00002 0.00110 -0.00020 0.00090 1.09358 D123 -3.08761 0.00000 0.00054 -0.00006 0.00048 -3.08713 D124 -0.99689 0.00000 0.00094 -0.00016 0.00077 -0.99612 D125 -1.03781 -0.00001 0.00095 -0.00012 0.00083 -1.03698 D126 1.06509 0.00001 0.00040 0.00001 0.00041 1.06550 D127 -3.12738 0.00000 0.00079 -0.00009 0.00070 -3.12668 D128 -3.07616 -0.00001 0.00094 -0.00010 0.00084 -3.07532 D129 -0.97327 0.00000 0.00039 0.00003 0.00042 -0.97284 D130 1.11745 0.00000 0.00078 -0.00007 0.00071 1.11816 D131 -0.96677 0.00001 -0.00371 0.00023 -0.00348 -0.97025 D132 2.14370 0.00000 -0.00567 0.00030 -0.00537 2.13833 D133 -3.11485 0.00001 -0.00288 0.00010 -0.00279 -3.11764 D134 -0.00437 0.00000 -0.00485 0.00016 -0.00468 -0.00906 D135 1.11966 0.00000 -0.00398 0.00024 -0.00375 1.11591 D136 -2.05305 -0.00001 -0.00595 0.00031 -0.00564 -2.05869 D137 0.67358 0.00001 0.00380 -0.00017 0.00364 0.67722 D138 -1.53866 0.00001 0.00394 -0.00013 0.00381 -1.53485 D139 2.70877 0.00000 0.00295 -0.00017 0.00278 2.71155 D140 -2.43747 0.00002 0.00574 -0.00023 0.00551 -2.43196 D141 1.63348 0.00002 0.00588 -0.00020 0.00568 1.63916 D142 -0.40228 0.00001 0.00489 -0.00024 0.00465 -0.39763 D143 0.57267 0.00005 0.00223 -0.00008 0.00215 0.57482 D144 -1.54750 0.00004 0.00354 -0.00010 0.00345 -1.54405 D145 2.67979 0.00003 0.00240 -0.00013 0.00227 2.68206 D146 1.21374 0.00005 0.02327 0.00017 0.02344 1.23718 D147 -2.99617 0.00004 0.02350 0.00031 0.02381 -2.97236 D148 -0.91182 0.00000 0.02360 0.00027 0.02387 -0.88795 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.080943 0.001800 NO RMS Displacement 0.010628 0.001200 NO Predicted change in Energy=-9.646846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037100 0.141767 -0.108062 2 6 0 0.093491 -0.076461 1.393131 3 6 0 1.262094 -0.201434 2.164836 4 6 0 1.188962 -0.272631 3.555941 5 6 0 -0.028470 -0.191970 4.265400 6 6 0 -1.183869 -0.083032 3.486984 7 6 0 -1.094059 -0.055558 2.100535 8 6 0 -2.484562 0.044104 1.521126 9 6 0 -2.435669 0.893785 0.234203 10 6 0 -1.400817 0.193182 -0.705601 11 1 0 -1.338821 0.766417 -1.638689 12 7 0 -1.857051 -1.158058 -1.088362 13 6 0 -2.138624 -2.013380 0.073275 14 1 0 -1.183648 -2.293788 0.532141 15 1 0 -2.596092 -2.940772 -0.288337 16 6 0 -3.028901 -1.360284 1.149484 17 1 0 -3.061999 -2.000620 2.039311 18 1 0 -4.061003 -1.253889 0.786236 19 6 0 -2.918931 -1.159957 -2.086756 20 1 0 -3.090633 -2.188159 -2.424099 21 1 0 -3.891928 -0.754814 -1.750809 22 1 0 -2.599472 -0.573945 -2.956107 23 6 0 -2.177290 2.377895 0.517025 24 6 0 -3.225884 2.911257 1.519334 25 6 0 -3.093458 2.179345 2.844281 26 6 0 -3.191875 0.637789 2.771508 27 1 0 -4.244891 0.343144 2.852957 28 8 0 -2.499387 0.065239 3.905859 29 8 0 -2.888152 2.749012 3.895608 30 1 0 -3.113908 3.982372 1.709847 31 1 0 -4.232784 2.740553 1.108464 32 1 0 -1.173392 2.532674 0.930386 33 1 0 -2.231106 2.954728 -0.414806 34 1 0 -3.414352 0.833578 -0.264155 35 8 0 0.053631 -0.225477 5.623921 36 6 0 -1.077770 0.203882 6.387551 37 1 0 -1.901519 -0.513644 6.315866 38 1 0 -0.725192 0.257798 7.419763 39 1 0 -1.432494 1.185250 6.057990 40 1 0 2.095047 -0.351200 4.149417 41 1 0 2.237700 -0.223722 1.684913 42 1 0 0.544766 1.088268 -0.342182 43 1 0 0.585188 -0.637420 -0.651321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518019 0.000000 3 C 2.604701 1.405981 0.000000 4 C 3.863085 2.432342 1.394844 0.000000 5 C 4.386668 2.877178 2.465363 1.411375 0.000000 6 C 3.803374 2.452736 2.782953 2.381392 1.397407 7 C 2.489248 1.382437 2.361540 2.716158 2.416760 8 C 3.003759 2.584043 3.809473 4.211362 3.690415 9 C 2.607156 2.946377 4.312807 5.052961 4.819131 10 C 1.557980 2.590432 3.935255 5.008460 5.171319 11 H 2.150852 3.457439 4.708322 5.869709 6.123217 12 N 2.497666 3.336505 4.607330 5.624208 5.739320 13 C 3.067787 3.236667 4.384365 5.121718 5.034302 14 H 2.798573 2.699801 3.609057 4.342548 4.437262 15 H 4.058109 4.273812 5.329881 6.018645 5.906362 16 C 3.638398 3.384804 4.559223 4.976383 4.480678 17 H 4.336525 3.751940 4.685148 4.832886 4.174804 18 H 4.420642 4.360559 5.598532 6.016333 5.430799 19 C 3.787854 4.728453 6.039518 7.035778 7.045684 20 H 4.536000 5.400848 6.629603 7.599017 7.623058 21 H 4.351981 5.121336 6.496342 7.362713 7.172021 22 H 3.946532 5.139592 6.424525 7.539880 7.675033 23 C 3.208508 3.456569 4.604084 5.252804 5.027122 24 C 4.578817 4.467733 5.499770 5.811693 5.233962 25 C 4.761140 4.165471 5.010049 4.985756 4.127574 26 C 4.354795 3.633691 4.572766 4.542679 3.595462 27 H 5.209955 4.596598 5.576465 5.513631 4.478789 28 O 4.748808 3.613433 4.153434 3.720284 2.510150 29 O 5.602160 4.809978 5.378220 5.086114 4.118726 30 H 5.289980 5.182841 6.071297 6.326752 5.785837 31 H 5.144467 5.170422 6.321780 6.668189 6.020149 32 H 2.874039 2.937126 3.864041 4.510431 4.456103 33 H 3.626514 4.226168 5.368274 6.154635 6.054556 34 H 3.523562 3.984938 5.370326 6.083366 5.747419 35 O 5.743759 4.233601 3.664182 2.359606 1.361411 36 C 6.590886 5.137575 4.844643 3.658299 2.400261 37 H 6.742007 5.329589 5.228477 4.150464 2.795746 38 H 7.567212 6.091163 5.636883 4.344475 3.261551 39 H 6.424077 5.067688 4.933594 3.906110 2.661089 40 H 4.754397 3.417430 2.157499 1.085992 2.132635 41 H 2.861990 2.168976 1.087488 2.145458 3.434451 42 H 1.099273 2.138119 2.909129 4.178803 4.816371 43 H 1.096660 2.176286 2.928997 4.265989 4.974852 6 7 8 9 10 6 C 0.000000 7 C 1.389627 0.000000 8 C 2.360628 1.509684 0.000000 9 C 3.619635 2.486838 1.542893 0.000000 10 C 4.207271 2.833791 2.480936 1.563648 0.000000 11 H 5.197893 3.836319 3.437860 2.174171 1.096856 12 N 4.747909 3.459295 2.940814 2.508792 1.476653 13 C 4.036238 3.005655 2.539525 2.926729 2.453553 14 H 3.690331 2.734512 2.852404 3.437579 2.786430 15 H 4.941063 4.035749 3.492289 3.873321 3.380009 16 C 3.240281 2.520004 1.551363 2.504094 2.916377 17 H 3.049636 2.767635 2.186973 3.468182 3.886752 18 H 4.116169 3.459210 2.170257 2.749356 3.375824 19 C 5.936059 4.699283 3.828218 3.136599 2.458301 20 H 6.558065 5.385778 4.573306 4.122370 3.388141 21 H 5.934590 4.811432 3.650275 2.962912 2.863004 22 H 6.615010 5.301379 4.521151 3.515558 2.662712 23 C 3.982926 3.098804 2.559143 1.532752 2.621202 24 C 4.123983 3.699252 2.961440 2.519166 3.958427 25 C 3.029513 3.089587 2.584714 2.982928 4.405854 26 C 2.250239 2.309062 1.554416 2.659943 3.936478 27 H 3.154913 3.263870 2.227545 3.230226 4.557914 28 O 1.388534 2.291012 2.384873 3.764519 4.742235 29 O 3.330469 3.782416 3.621819 4.129466 5.469512 30 H 4.838468 4.531811 3.992699 3.489542 4.809057 31 H 4.788097 4.319032 3.239970 2.721123 4.219002 32 H 3.657625 2.841564 2.874216 2.182651 2.863808 33 H 5.054567 4.084316 3.504825 2.170379 2.898289 34 H 4.459403 3.430173 2.162177 1.099913 2.158543 35 O 2.473498 3.709490 4.831979 6.041392 6.507960 36 C 2.916653 4.294890 5.068203 6.339049 7.100513 37 H 2.950089 4.316347 4.862155 6.265205 7.074695 38 H 3.974078 5.341203 6.159137 7.413668 8.153661 39 H 2.877573 4.161201 4.795018 5.916739 6.836035 40 H 3.355894 3.802068 5.294998 6.116067 6.007380 41 H 3.869675 3.361791 4.732686 5.019338 4.373462 42 H 4.361494 3.156097 3.706619 3.041880 2.172221 43 H 4.534586 3.275842 3.821958 3.500617 2.153383 11 12 13 14 15 11 H 0.000000 12 N 2.067613 0.000000 13 C 3.361216 1.469782 0.000000 14 H 3.755188 2.090307 1.095977 0.000000 15 H 4.140946 2.089089 1.095489 1.756921 0.000000 16 C 3.892702 2.534182 1.541867 2.158125 2.180045 17 H 4.914623 3.456031 2.172115 2.426049 2.553214 18 H 4.167994 2.894945 2.186477 3.070037 2.479162 19 C 2.531487 1.457527 2.450091 3.339971 2.551439 20 H 3.523526 2.089744 2.678385 3.519533 2.317861 21 H 2.974066 2.177652 2.825835 3.862005 2.931967 22 H 2.263052 2.093048 3.385485 4.138876 3.566354 23 C 2.819041 3.896509 4.413809 4.776209 5.395574 24 C 4.258457 5.023257 5.246454 5.677832 6.157155 25 C 5.017184 5.304021 5.115577 5.385377 6.022979 26 C 4.785414 4.461548 3.926640 4.200224 4.745915 27 H 5.366496 4.846584 4.209062 4.659485 4.834290 28 O 5.707939 5.181823 4.374872 4.321822 5.161078 29 O 6.079436 6.416254 6.152431 6.296672 7.068546 30 H 4.970512 5.986124 6.291152 6.671063 7.224320 31 H 4.451863 5.066490 5.296886 5.913880 6.075135 32 H 3.122046 4.261951 4.725772 4.842875 5.785151 33 H 2.661347 4.184328 4.992882 5.435145 5.908141 34 H 2.490318 2.659158 3.137916 3.923080 3.862105 35 O 7.461117 7.040962 6.229948 5.633382 7.024859 36 C 8.050162 7.638810 6.775821 6.366741 7.534031 37 H 8.076517 7.432350 6.424591 6.093909 7.070281 38 H 9.093447 8.699077 7.818371 7.359355 8.552539 39 H 7.708635 7.532707 6.822512 6.534572 7.658582 40 H 6.822220 6.610932 6.107516 5.254348 6.957466 41 H 4.981787 5.032993 4.995244 4.161692 5.885714 42 H 2.309203 3.372164 4.122306 3.897456 5.108919 43 H 2.578268 2.535074 3.136472 2.696835 3.944329 16 17 18 19 20 16 C 0.000000 17 H 1.096777 0.000000 18 H 1.099320 1.767997 0.000000 19 C 3.244299 4.213267 3.093095 0.000000 20 H 3.668745 4.467441 3.481484 1.095665 0.000000 21 H 3.085954 4.075025 2.591189 1.106220 1.774787 22 H 4.202216 5.215701 4.074743 1.096009 1.769169 23 C 3.885772 4.719265 4.100086 4.454897 5.507564 24 C 4.292045 4.942042 4.310835 5.447283 6.447714 25 C 3.924981 4.256886 4.118105 5.957897 6.843313 26 C 2.578724 2.741201 2.876653 5.187400 5.915283 27 H 2.698540 2.748542 2.618332 5.330877 5.965495 28 O 3.148032 2.840477 3.729717 6.130951 6.745054 29 O 4.944423 5.102457 5.202595 7.146305 8.022179 30 H 5.372635 5.992282 5.400785 6.394979 7.427349 31 H 4.274094 4.971513 4.011098 5.210530 6.170553 32 H 4.318105 5.034611 4.764151 5.077950 6.100381 33 H 4.658627 5.591829 4.743783 4.494347 5.587964 34 H 2.638177 3.669168 2.424665 2.746179 3.728411 35 O 5.550709 5.070277 6.433587 8.316485 8.860539 36 C 5.804384 5.263476 6.511490 8.778600 9.349795 37 H 5.355305 4.674049 5.982319 8.488634 8.978028 38 H 6.873257 6.285728 7.577368 9.858825 10.415356 39 H 5.755144 5.380970 6.375723 8.605021 9.277670 40 H 6.022682 5.811046 7.072679 8.042632 8.571862 41 H 5.414383 5.600873 6.445350 6.457002 7.009574 42 H 4.581656 5.312391 5.288869 4.482773 5.318410 43 H 4.102081 4.732841 4.902417 3.822613 4.365684 21 22 23 24 25 21 H 0.000000 22 H 1.776485 0.000000 23 C 4.230475 4.577581 0.000000 24 C 4.957574 5.706891 1.545525 0.000000 25 C 5.510146 6.439654 2.508966 1.519446 0.000000 26 C 4.783385 5.884286 3.023251 2.595719 1.546408 27 H 4.746025 6.106855 3.724481 3.067919 2.167373 28 O 5.882989 6.892398 4.115376 3.784590 2.439121 29 O 6.720595 7.620458 3.472445 2.405631 1.213243 30 H 5.917972 6.541850 2.207810 1.093673 2.130321 31 H 4.528711 5.493118 2.169419 1.100819 2.150832 32 H 5.038533 5.175868 1.096647 2.168619 2.733951 33 H 4.278310 4.364108 1.097243 2.175401 3.459266 34 H 2.227377 3.145117 2.127317 2.744650 3.402417 35 O 8.380589 8.987617 6.151011 6.118983 4.838774 36 C 8.664381 9.498660 6.355970 5.970243 4.529924 37 H 8.312108 9.298401 6.485646 6.040745 4.552451 38 H 9.754640 10.576550 7.365541 6.936092 5.498733 39 H 8.413680 9.257999 5.716591 5.176364 3.751659 40 H 8.415429 8.519190 6.236593 6.772981 5.918414 41 H 7.046885 6.712672 5.255903 6.301291 5.961553 42 H 5.006539 4.413818 3.132246 4.583267 4.957890 43 H 4.611640 3.931682 4.253051 5.641731 5.803950 26 27 28 29 30 26 C 0.000000 27 H 1.096491 0.000000 28 O 1.447102 2.057333 0.000000 29 O 2.411040 2.952298 2.711805 0.000000 30 H 3.509906 3.978669 4.532553 2.519860 0.000000 31 H 2.875904 2.964957 4.241154 3.094556 1.776418 32 H 3.324845 4.233724 4.086556 3.432163 2.544560 33 H 4.055106 4.642625 5.204735 4.365054 2.519829 34 H 3.050095 3.262929 4.337802 4.609707 3.728519 35 O 4.406222 5.145761 3.090979 4.526449 6.561956 36 C 4.211114 4.747990 2.863391 3.995617 6.348524 37 H 3.943765 4.268163 2.549644 4.180433 6.549767 38 H 5.275907 5.766393 3.941113 4.827444 7.223681 39 H 3.767771 4.346373 2.650349 3.039768 5.436671 40 H 5.552322 6.508282 4.619693 5.874352 7.201705 41 H 5.603854 6.611328 5.239856 6.324451 6.806729 42 H 4.884720 5.805595 5.325346 5.701040 5.096327 43 H 5.254343 6.047407 5.547632 6.648802 6.371884 31 32 33 34 35 31 H 0.000000 32 H 3.071613 0.000000 33 H 2.524468 1.762506 0.000000 34 H 2.488065 3.055447 2.433525 0.000000 35 O 6.896378 5.580524 7.197218 6.915052 0.000000 36 C 6.652636 5.934060 7.427610 7.078229 1.430926 37 H 6.568228 6.230057 7.578929 6.884791 2.093906 38 H 7.635429 6.891151 8.421501 8.161232 2.016226 39 H 5.895625 5.308014 6.757656 6.634829 2.094549 40 H 7.671231 5.418634 7.104709 7.157989 2.521378 41 H 7.140475 4.450009 5.872103 6.071446 4.503992 42 H 5.259221 2.580272 3.345805 3.968069 6.128746 43 H 6.141694 3.955237 4.570665 4.279025 6.311173 36 37 38 39 40 36 C 0.000000 37 H 1.094781 0.000000 38 H 1.092099 1.788144 0.000000 39 H 1.094314 1.781215 1.793006 0.000000 40 H 3.922261 4.548894 4.361168 4.294983 0.000000 41 H 5.769748 6.217951 6.472951 5.880419 2.471918 42 H 6.978830 7.271866 7.908873 6.699341 4.964867 43 H 7.281410 7.398697 8.225625 7.239338 5.040702 41 42 43 41 H 0.000000 42 H 2.948976 0.000000 43 H 2.891355 1.753625 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605021 -1.483421 1.458578 2 6 0 0.177953 -1.535137 0.943616 3 6 0 -0.822073 -2.424949 1.373691 4 6 0 -2.133162 -2.292956 0.916293 5 6 0 -2.540309 -1.263751 0.040537 6 6 0 -1.534710 -0.394949 -0.391550 7 6 0 -0.225957 -0.567689 0.042487 8 6 0 0.644823 0.489099 -0.593191 9 6 0 1.753369 0.894693 0.400357 10 6 0 2.511095 -0.424296 0.762457 11 1 0 3.314545 -0.178197 1.467436 12 7 0 3.174174 -1.001582 -0.423954 13 6 0 2.241690 -1.247485 -1.533127 14 1 0 1.614446 -2.106744 -1.269680 15 1 0 2.825899 -1.544219 -2.411048 16 6 0 1.325317 -0.055936 -1.876387 17 1 0 0.565991 -0.371533 -2.602157 18 1 0 1.902878 0.755656 -2.341407 19 6 0 4.384754 -0.295136 -0.823723 20 1 0 4.892354 -0.870130 -1.606159 21 1 0 4.234355 0.730106 -1.210998 22 1 0 5.064528 -0.228120 0.033396 23 6 0 1.214552 1.698569 1.588965 24 6 0 0.423141 2.923837 1.078048 25 6 0 -0.780998 2.462789 0.274180 26 6 0 -0.473912 1.519970 -0.912482 27 1 0 -0.263554 2.124025 -1.803077 28 8 0 -1.648626 0.726278 -1.202662 29 8 0 -1.919695 2.775637 0.552483 30 1 0 0.064886 3.558686 1.893364 31 1 0 1.079034 3.530707 0.435152 32 1 0 0.559179 1.083737 2.217536 33 1 0 2.043550 2.034011 2.224719 34 1 0 2.471448 1.545020 -0.120454 35 8 0 -3.861816 -1.226403 -0.284523 36 6 0 -4.389708 -0.028413 -0.862188 37 1 0 -4.027317 0.112929 -1.885536 38 1 0 -5.473108 -0.165704 -0.870888 39 1 0 -4.125387 0.851427 -0.267596 40 1 0 -2.906397 -2.971300 1.264623 41 1 0 -0.586918 -3.214079 2.084047 42 1 0 1.579413 -1.264830 2.535594 43 1 0 2.106749 -2.453488 1.359069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4814154 0.2691486 0.2209892 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1980.9965729867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.06D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000470 0.000385 -0.000536 Ang= -0.09 deg. 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) = -978.949697983 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000554 -0.000011358 -0.000003172 2 6 0.000011546 -0.000009461 0.000002013 3 6 -0.000009770 -0.000007956 -0.000000409 4 6 -0.000003035 0.000002892 0.000007076 5 6 -0.000009210 0.000039201 0.000013592 6 6 0.000019925 0.000007350 -0.000014254 7 6 -0.000011001 0.000019502 0.000010256 8 6 0.000012727 0.000000174 -0.000014338 9 6 -0.000006139 -0.000002927 0.000002846 10 6 0.000004818 -0.000017547 0.000000985 11 1 -0.000001224 -0.000017444 -0.000002733 12 7 -0.000006063 -0.000010970 0.000007300 13 6 -0.000007291 -0.000012603 0.000009033 14 1 -0.000008057 -0.000005449 0.000011057 15 1 -0.000006638 -0.000008535 0.000015637 16 6 -0.000001837 -0.000000729 0.000012041 17 1 -0.000004307 0.000004642 0.000011832 18 1 -0.000002267 -0.000000147 0.000007369 19 6 -0.000003440 -0.000018008 0.000007917 20 1 -0.000007412 -0.000017485 0.000013437 21 1 -0.000003248 -0.000011532 0.000005230 22 1 -0.000002375 -0.000022197 0.000003592 23 6 0.000008845 -0.000007509 -0.000017014 24 6 0.000007155 0.000001015 -0.000006253 25 6 -0.000000976 -0.000002854 -0.000027992 26 6 0.000003744 0.000007854 0.000031276 27 1 0.000001890 0.000010166 -0.000003292 28 8 -0.000033624 0.000011097 -0.000035812 29 8 0.000009628 0.000021159 0.000000078 30 1 0.000007621 0.000004801 -0.000022126 31 1 0.000004062 0.000002696 -0.000010412 32 1 0.000005672 -0.000004632 -0.000010364 33 1 0.000002746 -0.000008664 -0.000011006 34 1 0.000000426 -0.000007485 -0.000005445 35 8 0.000019322 -0.000024684 -0.000007523 36 6 -0.000008997 0.000032568 0.000022700 37 1 0.000009022 0.000033397 0.000008399 38 1 0.000010162 0.000031375 -0.000006155 39 1 -0.000001010 0.000024358 -0.000005693 40 1 0.000002403 0.000009651 -0.000000111 41 1 -0.000000888 -0.000007953 0.000001551 42 1 0.000000346 -0.000011681 -0.000004203 43 1 -0.000002699 -0.000014090 0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039201 RMS 0.000012692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068255 RMS 0.000007939 Search for a local minimum. Step number 22 out of a maximum of 258 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 12 14 15 16 17 18 19 20 21 22 DE= -9.86D-06 DEPred=-9.65D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-02 DXNew= 8.4643D-01 2.0743D-01 Trust test= 1.02D+00 RLast= 6.91D-02 DXMaxT set to 5.03D-01 ITU= 1 1 0 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00194 0.00296 0.00544 0.00604 0.00753 Eigenvalues --- 0.00901 0.01082 0.01231 0.01323 0.01758 Eigenvalues --- 0.01799 0.02086 0.02413 0.02443 0.02511 Eigenvalues --- 0.02635 0.02690 0.02791 0.02824 0.02845 Eigenvalues --- 0.03275 0.03523 0.03805 0.04020 0.04215 Eigenvalues --- 0.04234 0.04514 0.04642 0.04776 0.04850 Eigenvalues --- 0.05019 0.05428 0.05598 0.05792 0.05847 Eigenvalues --- 0.06063 0.06534 0.06781 0.06858 0.07321 Eigenvalues --- 0.07632 0.07757 0.07898 0.07929 0.08118 Eigenvalues --- 0.08416 0.08814 0.09581 0.09681 0.09821 Eigenvalues --- 0.10159 0.10446 0.10818 0.11083 0.11341 Eigenvalues --- 0.12370 0.14358 0.14553 0.15960 0.15982 Eigenvalues --- 0.15995 0.16000 0.16006 0.16040 0.16082 Eigenvalues --- 0.16827 0.17137 0.17297 0.17786 0.19907 Eigenvalues --- 0.20275 0.22575 0.22882 0.23809 0.24531 Eigenvalues --- 0.24852 0.25068 0.25494 0.26247 0.26443 Eigenvalues --- 0.26980 0.27288 0.27799 0.28450 0.29260 Eigenvalues --- 0.29397 0.30374 0.31725 0.31801 0.31883 Eigenvalues --- 0.31940 0.31952 0.32003 0.32031 0.32048 Eigenvalues --- 0.32057 0.32065 0.32095 0.32102 0.32125 Eigenvalues --- 0.32135 0.32350 0.32527 0.33274 0.33328 Eigenvalues --- 0.33606 0.34284 0.34479 0.34883 0.35476 Eigenvalues --- 0.35776 0.37268 0.42710 0.43424 0.46534 Eigenvalues --- 0.46929 0.50900 0.51200 0.53123 0.55200 Eigenvalues --- 0.55971 0.60456 0.86062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.30326085D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06613 0.00334 -0.04072 0.00381 -0.03256 Iteration 1 RMS(Cart)= 0.00225502 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86864 0.00000 0.00001 0.00001 0.00001 2.86865 R2 2.94415 0.00000 0.00001 0.00001 0.00002 2.94417 R3 2.07733 0.00000 0.00000 0.00000 0.00001 2.07733 R4 2.07239 0.00000 0.00000 -0.00001 -0.00001 2.07238 R5 2.65692 -0.00001 0.00000 -0.00001 -0.00001 2.65691 R6 2.61243 0.00000 -0.00001 0.00001 0.00000 2.61243 R7 2.63587 -0.00001 0.00001 0.00001 0.00002 2.63589 R8 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.66711 0.00000 -0.00001 0.00000 -0.00001 2.66710 R10 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R11 2.64072 0.00003 -0.00001 0.00000 -0.00001 2.64070 R12 2.57269 0.00001 -0.00004 0.00004 0.00000 2.57269 R13 2.62601 0.00001 -0.00002 -0.00001 -0.00003 2.62599 R14 2.62395 0.00002 0.00001 0.00000 0.00000 2.62395 R15 2.85289 0.00000 0.00001 -0.00002 -0.00001 2.85288 R16 2.91564 0.00000 0.00000 -0.00001 -0.00001 2.91563 R17 2.93165 0.00000 -0.00001 0.00002 0.00001 2.93166 R18 2.93742 0.00000 0.00007 0.00004 0.00011 2.93753 R19 2.95487 0.00000 0.00002 0.00001 0.00003 2.95490 R20 2.89648 0.00000 0.00001 -0.00002 -0.00001 2.89647 R21 2.07853 0.00000 0.00000 0.00000 0.00000 2.07854 R22 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R23 2.79047 0.00000 0.00000 0.00001 0.00001 2.79047 R24 2.77748 0.00000 0.00000 0.00000 0.00001 2.77749 R25 2.75433 0.00000 0.00000 0.00000 0.00000 2.75432 R26 2.07110 0.00000 -0.00001 -0.00001 -0.00002 2.07108 R27 2.07017 0.00000 0.00000 0.00000 0.00000 2.07018 R28 2.91371 0.00000 0.00000 0.00001 0.00001 2.91372 R29 2.07261 0.00000 -0.00001 0.00000 0.00000 2.07260 R30 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 R31 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R32 2.09045 0.00000 0.00000 0.00000 0.00000 2.09045 R33 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R34 2.92062 0.00000 0.00008 -0.00003 0.00005 2.92067 R35 2.07236 0.00000 0.00000 0.00000 0.00001 2.07237 R36 2.07349 0.00000 -0.00001 0.00000 -0.00001 2.07348 R37 2.87134 0.00000 -0.00002 -0.00003 -0.00005 2.87129 R38 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R39 2.08025 0.00000 -0.00003 0.00001 -0.00001 2.08023 R40 2.92229 -0.00001 -0.00004 0.00001 -0.00003 2.92226 R41 2.29270 0.00001 0.00005 0.00000 0.00004 2.29274 R42 2.07207 0.00000 -0.00001 0.00000 -0.00001 2.07206 R43 2.73463 -0.00002 -0.00007 -0.00002 -0.00009 2.73454 R44 2.70406 0.00002 0.00008 0.00005 0.00014 2.70420 R45 2.06884 -0.00001 -0.00006 0.00001 -0.00005 2.06879 R46 2.06377 0.00000 0.00001 -0.00001 0.00000 2.06377 R47 2.06795 0.00000 0.00004 -0.00001 0.00003 2.06799 A1 2.00238 0.00000 0.00000 0.00000 0.00000 2.00238 A2 1.89361 0.00000 0.00000 -0.00003 -0.00003 1.89358 A3 1.94892 0.00000 0.00002 0.00001 0.00003 1.94895 A4 1.89245 0.00000 -0.00002 0.00000 -0.00001 1.89243 A5 1.86996 0.00000 0.00000 0.00001 0.00001 1.86996 A6 1.84986 0.00000 0.00000 0.00001 0.00001 1.84987 A7 2.19746 0.00000 0.00004 0.00001 0.00005 2.19751 A8 2.06230 0.00000 -0.00002 -0.00002 -0.00004 2.06226 A9 2.02025 0.00000 -0.00002 0.00001 -0.00001 2.02024 A10 2.10408 0.00000 0.00002 -0.00001 0.00001 2.10409 A11 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A12 2.07844 0.00000 -0.00002 0.00001 -0.00001 2.07843 A13 2.14556 0.00001 -0.00001 0.00001 0.00000 2.14556 A14 2.10014 -0.00001 -0.00001 -0.00002 -0.00003 2.10011 A15 2.03658 0.00000 0.00002 0.00000 0.00002 2.03660 A16 2.02377 -0.00001 -0.00001 -0.00002 -0.00003 2.02374 A17 2.03552 -0.00006 0.00010 0.00004 0.00014 2.03566 A18 2.22388 0.00007 -0.00009 -0.00002 -0.00010 2.22378 A19 2.09888 0.00000 0.00003 0.00002 0.00005 2.09893 A20 2.24416 0.00002 -0.00001 -0.00001 -0.00002 2.24414 A21 1.93917 -0.00002 -0.00002 -0.00001 -0.00002 1.93914 A22 2.17215 0.00000 0.00000 -0.00002 -0.00001 2.17213 A23 2.20908 -0.00001 0.00001 0.00001 0.00002 2.20910 A24 1.90149 0.00001 -0.00001 0.00001 0.00000 1.90149 A25 1.90423 0.00000 -0.00001 0.00000 -0.00001 1.90422 A26 1.93409 0.00000 0.00004 0.00001 0.00005 1.93414 A27 1.70681 0.00000 -0.00008 -0.00002 -0.00010 1.70672 A28 1.88582 0.00000 0.00001 0.00001 0.00002 1.88584 A29 2.06581 0.00000 0.00004 0.00001 0.00004 2.06585 A30 1.95929 0.00000 0.00000 -0.00002 -0.00001 1.95927 A31 1.84995 0.00000 -0.00002 -0.00001 -0.00003 1.84992 A32 1.96564 0.00000 0.00003 -0.00002 0.00001 1.96565 A33 1.89608 0.00000 0.00002 0.00001 0.00003 1.89611 A34 2.01881 0.00000 0.00003 -0.00001 0.00002 2.01883 A35 1.86714 0.00000 -0.00002 -0.00001 -0.00003 1.86712 A36 1.86147 0.00000 -0.00003 0.00004 0.00000 1.86147 A37 1.97696 0.00000 0.00001 0.00001 0.00002 1.97698 A38 1.86644 0.00000 -0.00001 0.00000 -0.00001 1.86642 A39 1.93304 0.00000 -0.00001 0.00006 0.00005 1.93309 A40 1.89077 0.00000 0.00001 -0.00003 -0.00002 1.89075 A41 1.94048 0.00000 -0.00001 -0.00002 -0.00003 1.94045 A42 1.84958 0.00000 0.00000 -0.00002 -0.00002 1.84957 A43 1.96800 0.00000 -0.00001 0.00002 0.00001 1.96801 A44 1.98651 0.00000 0.00001 -0.00001 -0.00001 1.98650 A45 1.98346 0.00000 0.00000 0.00000 0.00000 1.98346 A46 1.88901 0.00000 -0.00001 -0.00001 -0.00002 1.88898 A47 1.88784 0.00000 0.00001 0.00000 0.00001 1.88784 A48 1.99959 0.00000 -0.00001 0.00002 0.00001 1.99960 A49 1.86030 0.00000 0.00001 -0.00001 0.00000 1.86030 A50 1.89574 0.00000 -0.00001 -0.00001 -0.00002 1.89572 A51 1.92608 0.00000 0.00001 0.00001 0.00002 1.92610 A52 1.92629 0.00000 -0.00002 0.00004 0.00002 1.92632 A53 1.92277 0.00000 -0.00001 0.00001 0.00000 1.92278 A54 1.89755 0.00000 0.00001 -0.00002 -0.00001 1.89754 A55 1.91390 0.00000 0.00000 0.00000 0.00001 1.91391 A56 1.93099 0.00000 0.00001 -0.00003 -0.00003 1.93096 A57 1.87156 0.00000 0.00001 -0.00001 0.00000 1.87156 A58 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A59 2.01785 0.00000 0.00000 0.00001 0.00000 2.01785 A60 1.90740 0.00000 0.00000 -0.00001 0.00000 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0.00008 0.00008 1.11194 D80 1.11355 0.00000 0.00005 -0.00003 0.00002 1.11356 D81 -0.95405 0.00000 0.00004 -0.00001 0.00003 -0.95402 D82 -2.97967 0.00000 0.00004 0.00003 0.00008 -2.97960 D83 -3.09908 0.00000 0.00001 0.00001 0.00001 -3.09906 D84 1.11650 0.00000 0.00000 0.00002 0.00003 1.11653 D85 -0.90912 0.00000 0.00000 0.00007 0.00007 -0.90904 D86 -0.95296 0.00000 0.00017 -0.00004 0.00013 -0.95283 D87 1.15681 0.00000 0.00014 -0.00004 0.00010 1.15691 D88 -3.06212 0.00000 0.00018 -0.00002 0.00016 -3.06196 D89 -3.08411 0.00000 0.00015 0.00000 0.00015 -3.08395 D90 -0.97434 0.00000 0.00013 0.00000 0.00013 -0.97421 D91 1.08992 0.00000 0.00017 0.00002 0.00019 1.09011 D92 1.12539 0.00000 0.00018 -0.00001 0.00017 1.12556 D93 -3.04803 0.00000 0.00016 -0.00001 0.00015 -3.04788 D94 -0.98377 0.00000 0.00020 0.00001 0.00021 -0.98356 D95 1.23690 0.00000 -0.00002 0.00001 -0.00001 1.23688 D96 -2.75389 0.00000 -0.00002 0.00001 -0.00001 -2.75390 D97 -0.97736 0.00000 -0.00003 -0.00003 -0.00005 -0.97741 D98 1.31504 0.00000 -0.00003 -0.00002 -0.00005 1.31499 D99 -3.02817 0.00000 -0.00003 0.00003 -0.00001 -3.02817 D100 -0.73577 0.00000 -0.00003 0.00003 0.00000 -0.73577 D101 -1.26384 0.00000 0.00007 -0.00009 -0.00002 -1.26386 D102 3.01024 0.00000 0.00005 -0.00007 -0.00001 3.01022 D103 0.85402 0.00000 0.00004 -0.00009 -0.00005 0.85397 D104 2.72543 0.00000 0.00006 -0.00008 -0.00002 2.72541 D105 0.71632 0.00000 0.00005 -0.00006 -0.00001 0.71631 D106 -1.43990 0.00000 0.00004 -0.00009 -0.00005 -1.43995 D107 2.99262 0.00000 0.00001 0.00011 0.00013 2.99274 D108 -1.17679 0.00000 0.00001 0.00012 0.00013 -1.17666 D109 0.94311 0.00000 0.00001 0.00012 0.00013 0.94324 D110 -1.00576 0.00000 0.00001 0.00013 0.00013 -1.00563 D111 1.10802 0.00000 0.00000 0.00013 0.00013 1.10815 D112 -3.05527 0.00000 0.00001 0.00013 0.00013 -3.05514 D113 -0.87058 0.00000 -0.00004 0.00016 0.00012 -0.87046 D114 -2.99191 0.00000 -0.00002 0.00011 0.00009 -2.99181 D115 1.23039 0.00000 -0.00004 0.00014 0.00011 1.23050 D116 1.24358 0.00000 -0.00007 0.00015 0.00008 1.24367 D117 -0.87775 0.00000 -0.00005 0.00011 0.00006 -0.87769 D118 -2.93863 0.00000 -0.00006 0.00014 0.00007 -2.93856 D119 -3.00617 0.00000 -0.00005 0.00014 0.00009 -3.00609 D120 1.15568 0.00000 -0.00003 0.00009 0.00006 1.15574 D121 -0.90521 0.00000 -0.00004 0.00012 0.00008 -0.90513 D122 1.09358 0.00000 0.00020 0.00003 0.00023 1.09380 D123 -3.08713 0.00000 0.00010 0.00006 0.00016 -3.08697 D124 -0.99612 0.00000 0.00017 0.00004 0.00020 -0.99591 D125 -1.03698 0.00000 0.00018 0.00003 0.00021 -1.03677 D126 1.06550 0.00000 0.00008 0.00007 0.00014 1.06564 D127 -3.12668 0.00000 0.00015 0.00004 0.00019 -3.12649 D128 -3.07532 0.00000 0.00018 0.00003 0.00021 -3.07511 D129 -0.97284 0.00000 0.00008 0.00006 0.00015 -0.97270 D130 1.11816 0.00000 0.00015 0.00004 0.00019 1.11835 D131 -0.97025 0.00000 -0.00074 0.00004 -0.00070 -0.97095 D132 2.13833 0.00000 -0.00115 0.00013 -0.00102 2.13731 D133 -3.11764 0.00000 -0.00059 0.00002 -0.00057 -3.11821 D134 -0.00906 0.00000 -0.00099 0.00011 -0.00089 -0.00994 D135 1.11591 0.00000 -0.00080 0.00006 -0.00074 1.11518 D136 -2.05869 0.00000 -0.00120 0.00015 -0.00106 -2.05974 D137 0.67722 0.00000 0.00078 -0.00008 0.00069 0.67791 D138 -1.53485 0.00000 0.00079 -0.00004 0.00075 -1.53410 D139 2.71155 0.00000 0.00061 -0.00007 0.00054 2.71209 D140 -2.43196 0.00000 0.00118 -0.00017 0.00101 -2.43095 D141 1.63916 0.00000 0.00119 -0.00013 0.00107 1.64023 D142 -0.39763 0.00000 0.00101 -0.00015 0.00086 -0.39677 D143 0.57482 0.00001 0.00044 -0.00004 0.00041 0.57522 D144 -1.54405 0.00001 0.00071 -0.00005 0.00066 -1.54339 D145 2.68206 0.00000 0.00048 -0.00007 0.00041 2.68247 D146 1.23718 0.00001 0.00520 0.00027 0.00547 1.24265 D147 -2.97236 0.00001 0.00523 0.00031 0.00554 -2.96682 D148 -0.88795 0.00000 0.00527 0.00029 0.00556 -0.88239 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017043 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-2.218880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037144 0.141969 -0.107672 2 6 0 0.093217 -0.077237 1.393396 3 6 0 1.261612 -0.202791 2.165312 4 6 0 1.188158 -0.274604 3.556379 5 6 0 -0.029433 -0.194253 4.265592 6 6 0 -1.184633 -0.085126 3.486920 7 6 0 -1.094502 -0.056684 2.100526 8 6 0 -2.484880 0.043105 1.520853 9 6 0 -2.435810 0.893567 0.234462 10 6 0 -1.400649 0.193615 -0.705513 11 1 0 -1.338483 0.767432 -1.638229 12 7 0 -1.856733 -1.157406 -1.089232 13 6 0 -2.138513 -2.013493 0.071794 14 1 0 -1.183617 -2.294149 0.530655 15 1 0 -2.595869 -2.940673 -0.290507 16 6 0 -3.029003 -1.361123 1.148276 17 1 0 -3.062182 -2.001998 2.037710 18 1 0 -4.061057 -1.254617 0.784925 19 6 0 -2.918397 -1.158714 -2.087855 20 1 0 -3.090070 -2.186722 -2.425803 21 1 0 -3.891451 -0.753717 -1.751896 22 1 0 -2.598722 -0.572236 -2.956814 23 6 0 -2.177688 2.377533 0.518230 24 6 0 -3.226501 2.910070 1.520789 25 6 0 -3.093666 2.177414 2.845256 26 6 0 -3.192476 0.635944 2.771548 27 1 0 -4.245558 0.341406 2.852477 28 8 0 -2.500314 0.062424 3.905549 29 8 0 -2.887450 2.746477 3.896758 30 1 0 -3.114791 3.981115 1.711842 31 1 0 -4.233329 2.739262 1.109805 32 1 0 -1.173869 2.532253 0.931811 33 1 0 -2.231534 2.954955 -0.413228 34 1 0 -3.414356 0.833534 -0.264192 35 8 0 0.052117 -0.228995 5.624115 36 6 0 -1.076214 0.209033 6.387502 37 1 0 -1.903611 -0.504625 6.319712 38 1 0 -0.722015 0.265338 7.419032 39 1 0 -1.426544 1.190821 6.054453 40 1 0 2.094125 -0.353370 4.150010 41 1 0 2.237336 -0.224857 1.685617 42 1 0 0.544729 1.088709 -0.341018 43 1 0 0.585460 -0.636768 -0.651339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518025 0.000000 3 C 2.604734 1.405975 0.000000 4 C 3.863112 2.432354 1.394854 0.000000 5 C 4.386675 2.877194 2.465369 1.411370 0.000000 6 C 3.803342 2.452715 2.782914 2.381358 1.397400 7 C 2.489222 1.382437 2.361528 2.716161 2.416776 8 C 3.003743 2.584049 3.809461 4.211354 3.690413 9 C 2.607194 2.946450 4.312901 5.053009 4.819131 10 C 1.557989 2.590446 3.935277 5.008479 5.171321 11 H 2.150851 3.457453 4.708371 5.869728 6.123199 12 N 2.497720 3.336541 4.607323 5.624269 5.739410 13 C 3.067851 3.236717 4.384325 5.121797 5.034461 14 H 2.798641 2.699875 3.609020 4.342681 4.437506 15 H 4.058185 4.273871 5.329841 6.018746 5.906560 16 C 3.638399 3.384775 4.559109 4.976337 4.480699 17 H 4.336483 3.751851 4.684936 4.832766 4.174802 18 H 4.420682 4.360555 5.598447 6.016280 5.430783 19 C 3.787892 4.728479 6.039511 7.035824 7.045750 20 H 4.536078 5.400881 6.629590 7.599074 7.623136 21 H 4.351963 5.121334 6.496314 7.362727 7.172054 22 H 3.946580 5.139639 6.424550 7.539942 7.675107 23 C 3.208579 3.456707 4.604317 5.252913 5.027107 24 C 4.578826 4.467746 5.499860 5.811625 5.233738 25 C 4.760755 4.165041 5.009605 4.985188 4.126946 26 C 4.354810 3.633690 4.572734 4.542577 3.595307 27 H 5.209971 4.596645 5.576492 5.513639 4.478787 28 O 4.748785 3.613422 4.153414 3.720259 2.510133 29 O 5.601087 4.808800 5.376876 5.084620 4.117304 30 H 5.290025 5.182948 6.071541 6.326834 5.785739 31 H 5.144426 5.170308 6.321720 6.667955 6.019738 32 H 2.874114 2.937346 3.864396 4.510651 4.456194 33 H 3.626727 4.226410 5.368640 6.154845 6.054595 34 H 3.523580 3.984993 5.370395 6.083409 5.747434 35 O 5.743799 4.233639 3.664271 2.359703 1.361411 36 C 6.590246 5.137179 4.843750 3.657395 2.400185 37 H 6.745063 5.332782 5.231517 4.153065 2.797906 38 H 7.565898 6.090176 5.635201 4.342854 3.261146 39 H 6.419833 5.063901 4.928869 3.901860 2.659017 40 H 4.754407 3.417427 2.157493 1.085992 2.132645 41 H 2.862043 2.168970 1.087489 2.145460 3.434450 42 H 1.099277 2.138103 2.909224 4.178795 4.816276 43 H 1.096657 2.176308 2.929000 4.266063 4.974950 6 7 8 9 10 6 C 0.000000 7 C 1.389612 0.000000 8 C 2.360615 1.509678 0.000000 9 C 3.619637 2.486822 1.542886 0.000000 10 C 4.207238 2.833766 2.480910 1.563664 0.000000 11 H 5.197854 3.836273 3.437831 2.174169 1.096855 12 N 4.747912 3.459356 2.940806 2.508782 1.476656 13 C 4.036282 3.005797 2.539555 2.926747 2.453564 14 H 3.690432 2.734719 2.852461 3.437624 2.786429 15 H 4.941122 4.035905 3.492316 3.873320 3.380022 16 C 3.240235 2.520046 1.551366 2.504109 2.916382 17 H 3.049557 2.767662 2.186976 3.468190 3.886732 18 H 4.116102 3.459233 2.170254 2.749387 3.375878 19 C 5.936047 4.699319 3.828196 3.136543 2.458297 20 H 6.558025 5.385816 4.573235 4.122286 3.388148 21 H 5.934566 4.811438 3.650241 2.962778 2.862945 22 H 6.615031 5.301430 4.521184 3.515588 2.662755 23 C 3.982960 3.098769 2.559136 1.532745 2.621227 24 C 4.123845 3.699073 2.961333 2.519149 3.958444 25 C 3.029064 3.089089 2.584558 2.982831 4.405646 26 C 2.250140 2.309004 1.554474 2.660023 3.936528 27 H 3.154949 3.263902 2.227598 3.230181 4.557921 28 O 1.388537 2.290982 2.384824 3.764551 4.742190 29 O 3.329494 3.781378 3.621492 4.129124 5.468873 30 H 4.838464 4.531718 3.992642 3.489501 4.809058 31 H 4.787733 4.318689 3.239645 2.721009 4.218978 32 H 3.657783 2.841617 2.874296 2.182678 2.863823 33 H 5.054627 4.084333 3.504814 2.170380 2.898412 34 H 4.459422 3.430176 2.162196 1.099914 2.158536 35 O 2.473429 3.709461 4.831889 6.041381 6.507942 36 C 2.917474 4.295241 5.069136 6.338532 7.100447 37 H 2.952561 4.319356 4.864866 6.266454 7.077732 38 H 3.974712 5.341249 6.159999 7.412814 8.153153 39 H 2.877288 4.159333 4.794877 5.914328 6.833171 40 H 3.355875 3.802071 5.294992 6.116100 6.007390 41 H 3.869637 3.361781 4.732681 5.019464 4.373505 42 H 4.361387 3.155970 3.706533 3.041854 2.172221 43 H 4.534615 3.275902 3.821993 3.500664 2.153393 11 12 13 14 15 11 H 0.000000 12 N 2.067603 0.000000 13 C 3.361217 1.469785 0.000000 14 H 3.755173 2.090288 1.095969 0.000000 15 H 4.140945 2.089097 1.095490 1.756916 0.000000 16 C 3.892714 2.534198 1.541874 2.158112 2.180065 17 H 4.914613 3.456040 2.172124 2.426020 2.553263 18 H 4.168065 2.894988 2.186464 3.070007 2.479136 19 C 2.531468 1.457526 2.450092 3.339951 2.551444 20 H 3.523543 2.089745 2.678332 3.519482 2.317794 21 H 2.973964 2.177651 2.825894 3.862038 2.932059 22 H 2.263091 2.093045 3.385481 4.138835 3.566329 23 C 2.819044 3.896503 4.413836 4.776290 5.395577 24 C 4.258510 5.023229 5.246406 5.677820 6.157084 25 C 5.017006 5.303887 5.115478 5.385215 6.022925 26 C 4.785470 4.461607 3.926707 4.200305 4.745979 27 H 5.366473 4.846647 4.209203 4.659667 4.834446 28 O 5.707921 5.181700 4.374701 4.321694 5.160872 29 O 6.078816 6.415822 6.152119 6.296158 7.068372 30 H 4.970514 5.986077 6.291121 6.671100 7.224253 31 H 4.451960 5.066359 5.296641 5.913661 6.074851 32 H 3.121986 4.261983 4.725883 4.843054 5.785245 33 H 2.661470 4.184372 4.992932 5.435268 5.908149 34 H 2.490302 2.659084 3.137870 3.923058 3.862028 35 O 7.461118 7.040929 6.229893 5.633403 7.024797 36 C 8.049407 7.640544 6.779105 6.370252 7.538288 37 H 8.078758 7.437793 6.431822 6.101964 7.078739 38 H 9.092090 8.700709 7.821856 7.363001 8.557267 39 H 7.704828 7.532029 6.823982 6.535776 7.661271 40 H 6.822222 6.611007 6.107624 5.254517 6.957612 41 H 4.981874 5.032974 4.995167 4.161589 5.885625 42 H 2.309213 3.372222 4.122361 3.897528 5.108995 43 H 2.578234 2.535177 3.136610 2.696971 3.944494 16 17 18 19 20 16 C 0.000000 17 H 1.096775 0.000000 18 H 1.099319 1.767993 0.000000 19 C 3.244341 4.213323 3.093176 0.000000 20 H 3.668704 4.467421 3.481438 1.095665 0.000000 21 H 3.086059 4.075170 2.591357 1.106221 1.774786 22 H 4.202291 5.215773 4.074884 1.096010 1.769169 23 C 3.885774 4.719263 4.100087 4.454814 5.507467 24 C 4.291952 4.941925 4.310753 5.447223 6.447595 25 C 3.924941 4.256831 4.118209 5.957856 6.843227 26 C 2.578761 2.741211 2.876686 5.187458 5.915268 27 H 2.698687 2.748776 2.618416 5.330910 5.965469 28 O 3.147785 2.840133 3.729451 6.130813 6.744812 29 O 4.944346 5.102412 5.202846 7.146122 8.021987 30 H 5.372566 5.992212 5.400692 6.394850 7.427175 31 H 4.273761 4.971131 4.010772 5.210403 6.170323 32 H 4.318188 5.034697 4.764221 5.077893 6.100337 33 H 4.658624 5.591820 4.743755 4.494265 5.587878 34 H 2.638197 3.669200 2.424715 2.746047 3.728226 35 O 5.550509 5.069980 6.433339 8.316418 8.860430 36 C 5.807603 5.268151 6.514631 8.780435 9.352518 37 H 5.361328 4.681875 5.987564 8.493810 8.984496 38 H 6.876768 6.290931 7.580952 9.860675 10.418304 39 H 5.757678 5.385501 6.378773 8.604831 9.278462 40 H 6.022658 5.810962 7.072644 8.042693 8.571953 41 H 5.414255 5.600632 6.445261 6.456993 7.009560 42 H 4.581619 5.312309 5.288874 4.482811 5.318510 43 H 4.102152 4.732878 4.902521 3.822698 4.365845 21 22 23 24 25 21 H 0.000000 22 H 1.776487 0.000000 23 C 4.230270 4.577591 0.000000 24 C 4.957415 5.706968 1.545551 0.000000 25 C 5.510154 6.439686 2.508806 1.519421 0.000000 26 C 4.783438 5.884418 3.023304 2.595613 1.546391 27 H 4.746045 6.106936 3.724326 3.067557 2.167448 28 O 5.882859 6.892351 4.115549 3.784642 2.439154 29 O 6.720615 7.620280 3.471935 2.405607 1.213266 30 H 5.917712 6.541841 2.207792 1.093672 2.130354 31 H 4.528479 5.493209 2.169440 1.100811 2.150882 32 H 5.038366 5.175853 1.096650 2.168626 2.733642 33 H 4.278037 4.364141 1.097237 2.175407 3.459126 34 H 2.227162 3.145101 2.127314 2.744712 3.402575 35 O 8.380489 8.987608 6.151104 6.118852 4.838265 36 C 8.666155 9.499718 6.353266 5.966928 4.526825 37 H 8.316515 9.302778 6.483760 6.036542 4.547682 38 H 9.756522 10.577416 7.362161 6.932267 5.495470 39 H 8.414040 9.256635 5.711590 5.172018 3.748547 40 H 8.415455 8.519253 6.236669 6.772879 5.917805 41 H 7.046858 6.712696 5.256202 6.301463 5.961144 42 H 5.006476 4.413889 3.132241 4.583214 4.957372 43 H 4.611685 3.931717 4.253104 5.641741 5.803599 26 27 28 29 30 26 C 0.000000 27 H 1.096487 0.000000 28 O 1.447056 2.057345 0.000000 29 O 2.411117 2.952854 2.711843 0.000000 30 H 3.509869 3.978336 4.532778 2.519895 0.000000 31 H 2.875537 2.964248 4.240871 3.094922 1.776449 32 H 3.324965 4.233679 4.086885 3.431204 2.544569 33 H 4.055122 4.642387 5.204883 4.364592 2.519736 34 H 3.050244 3.262930 4.337836 4.609824 3.728500 35 O 4.405978 5.145614 3.090841 4.525290 6.562028 36 C 4.211405 4.749596 2.865248 3.990364 6.343989 37 H 3.943544 4.268747 2.550643 4.172327 6.543797 38 H 5.276327 5.768411 3.943106 4.821988 7.218337 39 H 3.768801 4.349827 2.654063 3.034791 5.430855 40 H 5.552211 6.508293 4.619687 5.872757 7.201752 41 H 5.603845 6.611363 5.239842 6.323084 6.807066 42 H 4.884646 5.805491 5.325305 5.699719 5.096306 43 H 5.254403 6.047502 5.547621 6.647754 6.371917 31 32 33 34 35 31 H 0.000000 32 H 3.071617 0.000000 33 H 2.524547 1.762516 0.000000 34 H 2.488048 3.055462 2.433455 0.000000 35 O 6.895983 5.580793 7.197368 6.915024 0.000000 36 C 6.650076 5.930552 7.424606 7.078272 1.430999 37 H 6.564565 6.227730 7.576853 6.886277 2.093967 38 H 7.632559 6.886734 8.417659 8.161095 2.016277 39 H 5.892813 5.301391 6.752116 6.633575 2.094638 40 H 7.670977 5.418801 7.104891 7.158022 2.521557 41 H 7.140522 4.450415 5.872576 6.071538 4.504105 42 H 5.259188 2.580211 3.346002 3.968045 6.128770 43 H 6.141656 3.955287 4.570845 4.279043 6.311264 36 37 38 39 40 36 C 0.000000 37 H 1.094755 0.000000 38 H 1.092099 1.788160 0.000000 39 H 1.094331 1.781149 1.793030 0.000000 40 H 3.920933 4.551084 4.358892 4.290284 0.000000 41 H 5.768500 6.220976 6.470710 5.874937 2.471894 42 H 6.976694 7.273129 7.905754 6.693160 4.964831 43 H 7.281608 7.403275 8.225215 7.235736 5.040767 41 42 43 41 H 0.000000 42 H 2.949173 0.000000 43 H 2.891319 1.753633 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604782 -1.483145 1.458844 2 6 0 0.178019 -1.535310 0.943068 3 6 0 -0.821958 -2.425533 1.372388 4 6 0 -2.132892 -2.293743 0.914456 5 6 0 -2.539888 -1.264486 0.038698 6 6 0 -1.534237 -0.395525 -0.392925 7 6 0 -0.225701 -0.567825 0.041894 8 6 0 0.645133 0.489168 -0.593356 9 6 0 1.753037 0.895080 0.400767 10 6 0 2.510927 -0.423731 0.763235 11 1 0 3.313919 -0.177421 1.468662 12 7 0 3.174851 -1.000728 -0.422848 13 6 0 2.243066 -1.246876 -1.532557 14 1 0 1.615990 -2.106367 -1.269500 15 1 0 2.827858 -1.543353 -2.410178 16 6 0 1.326431 -0.055639 -1.876227 17 1 0 0.567565 -0.371478 -2.602370 18 1 0 1.903948 0.756150 -2.340957 19 6 0 4.385417 -0.293855 -0.821898 20 1 0 4.893577 -0.868562 -1.604180 21 1 0 4.234905 0.731409 -1.209074 22 1 0 5.064745 -0.226784 0.035570 23 6 0 1.213377 1.698807 1.589084 24 6 0 0.421728 2.923752 1.077685 25 6 0 -0.781942 2.461923 0.273613 26 6 0 -0.473850 1.519678 -0.913223 27 1 0 -0.263113 2.124034 -1.803520 28 8 0 -1.647949 0.725504 -1.204343 29 8 0 -1.920955 2.773522 0.552127 30 1 0 0.063009 3.558579 1.892814 31 1 0 1.077622 3.530709 0.434885 32 1 0 0.557925 1.083800 2.217406 33 1 0 2.041946 2.034633 2.225185 34 1 0 2.471240 1.545589 -0.119649 35 8 0 -3.861121 -1.227601 -0.287529 36 6 0 -4.390869 -0.026181 -0.856488 37 1 0 -4.031984 0.121052 -1.880212 38 1 0 -5.474312 -0.163298 -0.862199 39 1 0 -4.124342 0.850219 -0.257783 40 1 0 -2.906126 -2.972276 1.262420 41 1 0 -0.586950 -3.214725 2.082726 42 1 0 1.578460 -1.264518 2.535840 43 1 0 2.106885 -2.453048 1.359661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4815879 0.2691425 0.2209794 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1981.0267887508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.06D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000079 -0.000101 Ang= -0.02 deg. 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) = -978.949698418 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004526 -0.000014360 -0.000003127 2 6 0.000005400 -0.000008896 0.000004179 3 6 0.000001536 -0.000003186 -0.000004827 4 6 -0.000005920 0.000006212 0.000002368 5 6 0.000008932 0.000002910 -0.000015372 6 6 -0.000002762 0.000009018 0.000003135 7 6 -0.000009652 0.000006395 0.000000043 8 6 0.000004397 -0.000000292 -0.000004853 9 6 -0.000000682 -0.000005199 -0.000000104 10 6 -0.000000361 -0.000012003 -0.000002620 11 1 0.000000271 -0.000017092 -0.000003439 12 7 -0.000003662 -0.000014164 0.000008718 13 6 -0.000001882 -0.000005601 0.000013467 14 1 -0.000002993 -0.000007603 0.000013120 15 1 -0.000007269 -0.000006759 0.000017195 16 6 -0.000004688 0.000000804 0.000008186 17 1 -0.000003628 0.000005483 0.000011541 18 1 -0.000003853 0.000001570 0.000008221 19 6 -0.000002758 -0.000016214 0.000006307 20 1 -0.000006459 -0.000017340 0.000013560 21 1 -0.000003062 -0.000012313 0.000005277 22 1 -0.000003222 -0.000022016 0.000003509 23 6 0.000001375 -0.000004354 -0.000011456 24 6 0.000010726 0.000001758 -0.000015495 25 6 0.000003046 0.000010713 -0.000004435 26 6 -0.000001236 0.000005624 0.000007887 27 1 0.000000908 0.000011411 -0.000000172 28 8 0.000010940 0.000022853 0.000007651 29 8 0.000003513 0.000011855 -0.000016831 30 1 0.000006519 0.000003751 -0.000018357 31 1 0.000003543 0.000003286 -0.000011478 32 1 0.000004077 -0.000004977 -0.000012719 33 1 0.000004507 -0.000008615 -0.000013762 34 1 0.000002013 -0.000006191 -0.000002040 35 8 0.000003720 0.000015318 0.000011391 36 6 -0.000005012 0.000025111 -0.000002349 37 1 -0.000001539 0.000022428 0.000000851 38 1 -0.000001211 0.000030072 0.000001307 39 1 0.000003575 0.000020779 -0.000005001 40 1 0.000000140 0.000006361 0.000001413 41 1 -0.000000847 -0.000007232 0.000000298 42 1 -0.000000425 -0.000013840 -0.000005378 43 1 -0.000001490 -0.000015466 0.000004190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030072 RMS 0.000009310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035008 RMS 0.000003913 Search for a local minimum. Step number 23 out of a maximum of 258 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 12 14 15 16 17 18 19 20 21 22 23 DE= -4.35D-07 DEPred=-2.22D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.53D-02 DXMaxT set to 5.03D-01 ITU= 0 1 1 0 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00202 0.00298 0.00546 0.00605 0.00752 Eigenvalues --- 0.00896 0.01079 0.01230 0.01318 0.01752 Eigenvalues --- 0.01793 0.02081 0.02420 0.02439 0.02496 Eigenvalues --- 0.02637 0.02682 0.02790 0.02824 0.02844 Eigenvalues --- 0.03273 0.03524 0.03796 0.04020 0.04215 Eigenvalues --- 0.04234 0.04509 0.04642 0.04757 0.04850 Eigenvalues --- 0.05019 0.05429 0.05597 0.05792 0.05846 Eigenvalues --- 0.06063 0.06530 0.06786 0.06858 0.07319 Eigenvalues --- 0.07632 0.07735 0.07896 0.07928 0.08122 Eigenvalues --- 0.08411 0.08782 0.09581 0.09678 0.09821 Eigenvalues --- 0.10160 0.10440 0.10803 0.11084 0.11338 Eigenvalues --- 0.12363 0.14253 0.14546 0.15957 0.15983 Eigenvalues --- 0.15994 0.16000 0.16006 0.16039 0.16090 Eigenvalues --- 0.16788 0.17112 0.17239 0.17786 0.19834 Eigenvalues --- 0.20247 0.22573 0.22887 0.23798 0.24510 Eigenvalues --- 0.24859 0.25077 0.25459 0.26248 0.26366 Eigenvalues --- 0.26976 0.27283 0.27761 0.28356 0.29265 Eigenvalues --- 0.29396 0.30374 0.31722 0.31801 0.31883 Eigenvalues --- 0.31940 0.31951 0.31998 0.32029 0.32047 Eigenvalues --- 0.32055 0.32066 0.32095 0.32101 0.32120 Eigenvalues --- 0.32133 0.32350 0.32493 0.33274 0.33328 Eigenvalues --- 0.33473 0.34280 0.34470 0.34876 0.35486 Eigenvalues --- 0.35658 0.37265 0.42676 0.43367 0.46519 Eigenvalues --- 0.46926 0.50883 0.51230 0.53096 0.55191 Eigenvalues --- 0.55970 0.60215 0.85636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.72338094D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05171 0.04858 -0.21052 0.12576 -0.01553 Iteration 1 RMS(Cart)= 0.00048658 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86865 0.00000 0.00000 0.00001 0.00000 2.86865 R2 2.94417 0.00000 -0.00001 -0.00001 -0.00002 2.94416 R3 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R4 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R5 2.65691 0.00000 0.00000 0.00000 -0.00001 2.65690 R6 2.61243 0.00000 0.00001 0.00000 0.00001 2.61244 R7 2.63589 0.00001 0.00000 0.00000 0.00001 2.63590 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05505 R9 2.66710 0.00000 0.00000 -0.00001 -0.00001 2.66709 R10 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R11 2.64070 -0.00001 0.00000 -0.00001 0.00000 2.64070 R12 2.57269 0.00001 0.00003 0.00000 0.00002 2.57272 R13 2.62599 -0.00001 0.00000 -0.00001 -0.00001 2.62598 R14 2.62395 -0.00001 -0.00001 0.00000 -0.00001 2.62395 R15 2.85288 -0.00001 -0.00001 -0.00001 -0.00002 2.85286 R16 2.91563 0.00000 0.00000 -0.00001 -0.00001 2.91562 R17 2.93166 0.00000 0.00000 0.00000 -0.00001 2.93165 R18 2.93753 0.00001 0.00001 0.00000 0.00001 2.93754 R19 2.95490 0.00000 0.00001 0.00001 0.00002 2.95491 R20 2.89647 0.00000 0.00000 0.00000 0.00000 2.89646 R21 2.07854 0.00000 0.00000 0.00000 0.00000 2.07853 R22 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R23 2.79047 0.00000 0.00000 0.00000 0.00000 2.79047 R24 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R25 2.75432 0.00000 0.00000 0.00000 0.00000 2.75432 R26 2.07108 0.00000 0.00000 0.00000 0.00001 2.07109 R27 2.07018 0.00000 0.00000 0.00000 0.00000 2.07017 R28 2.91372 0.00000 0.00000 0.00000 -0.00001 2.91371 R29 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 R30 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 R31 2.07051 0.00000 0.00000 0.00000 0.00000 2.07050 R32 2.09045 0.00000 0.00000 0.00000 0.00000 2.09046 R33 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R34 2.92067 0.00000 -0.00001 0.00000 -0.00001 2.92066 R35 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R36 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 R37 2.87129 0.00000 0.00002 -0.00001 0.00001 2.87130 R38 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R39 2.08023 0.00000 0.00001 0.00000 0.00001 2.08024 R40 2.92226 0.00000 0.00001 -0.00001 0.00000 2.92226 R41 2.29274 -0.00001 -0.00001 0.00000 -0.00001 2.29273 R42 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R43 2.73454 0.00000 0.00001 -0.00001 0.00000 2.73454 R44 2.70420 0.00001 0.00000 0.00000 0.00001 2.70420 R45 2.06879 0.00000 0.00001 0.00000 0.00001 2.06880 R46 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R47 2.06799 0.00000 -0.00001 0.00000 -0.00001 2.06797 A1 2.00238 0.00000 0.00000 0.00000 0.00000 2.00238 A2 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A3 1.94895 0.00000 0.00000 0.00000 0.00000 1.94894 A4 1.89243 0.00000 0.00000 -0.00001 -0.00001 1.89242 A5 1.86996 0.00000 0.00000 0.00001 0.00001 1.86997 A6 1.84987 0.00000 0.00000 0.00000 0.00000 1.84987 A7 2.19751 0.00000 -0.00001 0.00001 0.00000 2.19751 A8 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A9 2.02024 0.00000 0.00001 0.00000 0.00001 2.02025 A10 2.10409 0.00000 0.00000 0.00000 -0.00001 2.10408 A11 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A12 2.07843 0.00000 0.00001 0.00000 0.00000 2.07843 A13 2.14556 0.00000 0.00000 0.00000 0.00000 2.14556 A14 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A15 2.03660 0.00000 0.00000 0.00000 0.00001 2.03661 A16 2.02374 0.00000 0.00000 0.00001 0.00001 2.02375 A17 2.03566 0.00003 0.00002 0.00000 0.00002 2.03568 A18 2.22378 -0.00003 -0.00002 -0.00001 -0.00003 2.22375 A19 2.09893 0.00000 0.00001 0.00000 0.00000 2.09893 A20 2.24414 -0.00001 -0.00001 0.00000 -0.00002 2.24412 A21 1.93914 0.00001 0.00001 0.00001 0.00002 1.93916 A22 2.17213 0.00000 -0.00001 0.00000 -0.00001 2.17212 A23 2.20910 0.00000 0.00001 0.00000 0.00001 2.20911 A24 1.90149 0.00000 0.00001 0.00000 0.00000 1.90149 A25 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-0.00001 -0.00003 -2.93859 D119 -3.00609 0.00000 -0.00002 -0.00001 -0.00003 -3.00612 D120 1.15574 0.00000 -0.00002 0.00000 -0.00002 1.15573 D121 -0.90513 0.00000 -0.00002 -0.00001 -0.00003 -0.90516 D122 1.09380 0.00000 -0.00006 -0.00001 -0.00007 1.09374 D123 -3.08697 0.00000 -0.00002 -0.00002 -0.00004 -3.08700 D124 -0.99591 0.00000 -0.00005 -0.00002 -0.00007 -0.99598 D125 -1.03677 0.00000 -0.00005 0.00000 -0.00006 -1.03683 D126 1.06564 0.00000 -0.00001 -0.00001 -0.00002 1.06562 D127 -3.12649 0.00000 -0.00004 -0.00001 -0.00005 -3.12654 D128 -3.07511 0.00000 -0.00005 0.00000 -0.00005 -3.07517 D129 -0.97270 0.00000 -0.00001 -0.00001 -0.00002 -0.97272 D130 1.11835 0.00000 -0.00004 -0.00001 -0.00005 1.11830 D131 -0.97095 0.00000 0.00018 0.00002 0.00019 -0.97075 D132 2.13731 0.00000 0.00024 0.00003 0.00027 2.13758 D133 -3.11821 0.00000 0.00013 0.00002 0.00015 -3.11805 D134 -0.00994 0.00000 0.00020 0.00003 0.00023 -0.00971 D135 1.11518 0.00000 0.00019 0.00003 0.00021 1.11539 D136 -2.05974 0.00000 0.00025 0.00004 0.00029 -2.05945 D137 0.67791 0.00000 -0.00019 -0.00002 -0.00020 0.67771 D138 -1.53410 0.00000 -0.00019 0.00000 -0.00019 -1.53429 D139 2.71209 0.00000 -0.00016 -0.00001 -0.00017 2.71192 D140 -2.43095 0.00000 -0.00026 -0.00002 -0.00028 -2.43123 D141 1.64023 0.00000 -0.00026 -0.00001 -0.00027 1.63996 D142 -0.39677 0.00000 -0.00022 -0.00002 -0.00024 -0.39701 D143 0.57522 0.00000 -0.00013 -0.00004 -0.00017 0.57505 D144 -1.54339 0.00000 -0.00018 -0.00004 -0.00022 -1.54361 D145 2.68247 0.00000 -0.00014 -0.00004 -0.00018 2.68229 D146 1.24265 0.00000 -0.00075 -0.00001 -0.00076 1.24189 D147 -2.96682 0.00000 -0.00074 -0.00003 -0.00077 -2.96759 D148 -0.88239 0.00000 -0.00073 -0.00004 -0.00077 -0.88316 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003773 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.439378D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037121 0.142021 -0.107765 2 6 0 0.093280 -0.077057 1.393320 3 6 0 1.261717 -0.202598 2.165169 4 6 0 1.188338 -0.274346 3.556246 5 6 0 -0.029204 -0.193898 4.265520 6 6 0 -1.184440 -0.084649 3.486918 7 6 0 -1.094402 -0.056354 2.100518 8 6 0 -2.484807 0.043387 1.520927 9 6 0 -2.435811 0.893653 0.234410 10 6 0 -1.400700 0.193555 -0.705526 11 1 0 -1.338597 0.767219 -1.638342 12 7 0 -1.856766 -1.157545 -1.088985 13 6 0 -2.138488 -2.013434 0.072200 14 1 0 -1.183571 -2.294007 0.531078 15 1 0 -2.595851 -2.940677 -0.289924 16 6 0 -3.028960 -1.360887 1.148586 17 1 0 -3.062127 -2.001621 2.038122 18 1 0 -4.061019 -1.254420 0.785235 19 6 0 -2.918431 -1.159062 -2.087607 20 1 0 -3.090152 -2.187149 -2.425285 21 1 0 -3.891467 -0.753933 -1.751754 22 1 0 -2.598732 -0.572827 -2.956721 23 6 0 -2.177657 2.377653 0.517959 24 6 0 -3.226408 2.910360 1.520486 25 6 0 -3.093668 2.177882 2.845066 26 6 0 -3.192337 0.636392 2.771588 27 1 0 -4.245392 0.341791 2.852642 28 8 0 -2.500060 0.063119 3.905644 29 8 0 -2.887698 2.747100 3.896528 30 1 0 -3.114649 3.981424 1.711409 31 1 0 -4.233261 2.739575 1.109543 32 1 0 -1.173814 2.532399 0.931473 33 1 0 -2.231527 2.954951 -0.413575 34 1 0 -3.414384 0.833552 -0.264177 35 8 0 0.052399 -0.228530 5.624054 36 6 0 -1.076576 0.207872 6.387427 37 1 0 -1.903205 -0.506622 6.318987 38 1 0 -0.722710 0.263921 7.419086 39 1 0 -1.427842 1.189494 6.054896 40 1 0 2.094336 -0.353157 4.149827 41 1 0 2.237409 -0.224761 1.685414 42 1 0 0.544643 1.088769 -0.341217 43 1 0 0.585451 -0.636735 -0.651391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518027 0.000000 3 C 2.604732 1.405972 0.000000 4 C 3.863113 2.432350 1.394858 0.000000 5 C 4.386669 2.877184 2.465365 1.411364 0.000000 6 C 3.803332 2.452708 2.782915 2.381358 1.397400 7 C 2.489220 1.382442 2.361538 2.716168 2.416773 8 C 3.003746 2.584052 3.809462 4.211351 3.690404 9 C 2.607188 2.946464 4.312924 5.053047 4.819167 10 C 1.557981 2.590437 3.935263 5.008469 5.171307 11 H 2.150846 3.457463 4.708384 5.869754 6.123221 12 N 2.497693 3.336461 4.607210 5.624133 5.739279 13 C 3.067841 3.236619 4.384181 5.121599 5.034255 14 H 2.798650 2.699755 3.608834 4.342422 4.437237 15 H 4.058171 4.273764 5.329671 6.018508 5.906314 16 C 3.638407 3.384745 4.559055 4.976244 4.480589 17 H 4.336516 3.751841 4.684896 4.832663 4.174659 18 H 4.420662 4.360522 5.598398 6.016211 5.430711 19 C 3.787859 4.728423 6.039417 7.035720 7.045664 20 H 4.536052 5.400785 6.629440 7.598883 7.622947 21 H 4.351924 5.121315 6.496273 7.362696 7.172050 22 H 3.946553 5.139608 6.424476 7.539876 7.675078 23 C 3.208555 3.456734 4.604377 5.253019 5.027219 24 C 4.578813 4.467792 5.499945 5.811769 5.233903 25 C 4.760860 4.165208 5.009823 4.985457 4.127223 26 C 4.354823 3.633719 4.572773 4.542626 3.595362 27 H 5.209975 4.596644 5.576489 5.513630 4.478776 28 O 4.748786 3.613425 4.153412 3.720248 2.510119 29 O 5.601373 4.809173 5.377357 5.085175 4.117841 30 H 5.289997 5.182978 6.071616 6.326982 5.785911 31 H 5.144443 5.170387 6.321828 6.668119 6.019929 32 H 2.874071 2.937361 3.864456 4.510766 4.456309 33 H 3.626688 4.226425 5.368686 6.154943 6.054701 34 H 3.523574 3.984999 5.370405 6.083431 5.747456 35 O 5.743805 4.233643 3.664288 2.359722 1.361424 36 C 6.590310 5.137204 4.843920 3.657589 2.400188 37 H 6.744534 5.332230 5.231000 4.152629 2.797571 38 H 7.566088 6.090317 5.635533 4.343198 3.261216 39 H 6.420413 5.064411 4.929667 3.902624 2.659291 40 H 4.754411 3.417424 2.157496 1.085993 2.132643 41 H 2.862042 2.168968 1.087488 2.145465 3.434448 42 H 1.099277 2.138106 2.909260 4.178833 4.816280 43 H 1.096656 2.176307 2.928963 4.266030 4.974929 6 7 8 9 10 6 C 0.000000 7 C 1.389608 0.000000 8 C 2.360608 1.509670 0.000000 9 C 3.619643 2.486816 1.542880 0.000000 10 C 4.207226 2.833754 2.480914 1.563673 0.000000 11 H 5.197859 3.836272 3.437835 2.174181 1.096856 12 N 4.747844 3.459300 2.940802 2.508801 1.476654 13 C 4.036176 3.005720 2.539539 2.926750 2.453566 14 H 3.690292 2.734627 2.852443 3.437629 2.786449 15 H 4.941004 4.035825 3.492299 3.873322 3.380018 16 C 3.240191 2.520019 1.551363 2.504096 2.916377 17 H 3.049508 2.767652 2.186972 3.468178 3.886739 18 H 4.116086 3.459212 2.170251 2.749350 3.375840 19 C 5.936027 4.699302 3.828241 3.136610 2.458297 20 H 6.557926 5.385741 4.573218 4.122315 3.388152 21 H 5.934612 4.811465 3.650322 2.962823 2.862909 22 H 6.615060 5.301455 4.521286 3.515739 2.662799 23 C 3.982980 3.098763 2.559118 1.532743 2.621233 24 C 4.123902 3.699092 2.961335 2.519155 3.958456 25 C 3.029220 3.089212 2.584594 2.982876 4.405724 26 C 2.250167 2.309019 1.554480 2.660036 3.936546 27 H 3.154931 3.263886 2.227593 3.230213 4.557939 28 O 1.388533 2.290989 2.384848 3.764555 4.742204 29 O 3.329816 3.781656 3.621583 4.129235 5.469064 30 H 4.838500 4.531717 3.992633 3.489510 4.809070 31 H 4.787845 4.318760 3.239715 2.721050 4.219016 32 H 3.657779 2.841587 2.874254 2.182664 2.863815 33 H 5.054642 4.084321 3.504804 2.170384 2.898417 34 H 4.459424 3.430166 2.162191 1.099912 2.158543 35 O 2.473423 3.709461 4.831874 6.041420 6.507937 36 C 2.917218 4.295081 5.068826 6.338568 7.100370 37 H 2.952168 4.318840 4.864376 6.266300 7.077185 38 H 3.974499 5.341151 6.159700 7.412884 8.153155 39 H 2.877011 4.159377 4.794540 5.914523 6.833443 40 H 3.355877 3.802079 5.294990 6.116147 6.007381 41 H 3.869637 3.361790 4.732682 5.019486 4.373490 42 H 4.361336 3.155923 3.706477 3.041796 2.172208 43 H 4.534635 3.275935 3.822043 3.500679 2.153394 11 12 13 14 15 11 H 0.000000 12 N 2.067609 0.000000 13 C 3.361221 1.469784 0.000000 14 H 3.755199 2.090297 1.095973 0.000000 15 H 4.140944 2.089092 1.095489 1.756919 0.000000 16 C 3.892702 2.534189 1.541871 2.158122 2.180053 17 H 4.914613 3.456033 2.172119 2.426035 2.553241 18 H 4.168012 2.894965 2.186469 3.070023 2.479142 19 C 2.531456 1.457525 2.450107 3.339963 2.551445 20 H 3.523566 2.089743 2.678297 3.519454 2.317737 21 H 2.973871 2.177654 2.825967 3.862105 2.932135 22 H 2.263136 2.093047 3.385489 4.138827 3.566305 23 C 2.819069 3.896520 4.413828 4.776273 5.395572 24 C 4.258530 5.023257 5.246413 5.677812 6.157095 25 C 5.017090 5.303939 5.115495 5.385240 6.022926 26 C 4.785494 4.461613 3.926688 4.200270 4.745954 27 H 5.366505 4.846645 4.209155 4.659596 4.834387 28 O 5.707936 5.181715 4.374712 4.321676 5.160888 29 O 6.079016 6.415950 6.152194 6.296274 7.068406 30 H 4.970544 5.986107 6.291122 6.671078 7.224262 31 H 4.451981 5.066439 5.296721 5.913728 6.074939 32 H 3.122013 4.261967 4.725837 4.842995 5.785202 33 H 2.661494 4.184406 4.992943 5.435269 5.908169 34 H 2.490305 2.659126 3.137896 3.923083 3.862054 35 O 7.461152 7.040801 6.229683 5.633136 7.024536 36 C 8.049503 7.640014 6.778197 6.369276 7.537147 37 H 8.078399 7.436660 6.430255 6.100205 7.076870 38 H 9.092284 8.700226 7.820966 7.362068 8.556106 39 H 7.705335 7.531773 6.823226 6.535060 7.660241 40 H 6.822256 6.610854 6.107401 5.254228 6.957334 41 H 4.981887 5.032856 4.995025 4.161415 5.885454 42 H 2.309225 3.372217 4.122349 3.897537 5.108989 43 H 2.578201 2.535183 3.136674 2.697076 3.944552 16 17 18 19 20 16 C 0.000000 17 H 1.096775 0.000000 18 H 1.099320 1.767999 0.000000 19 C 3.244363 4.213335 3.093189 0.000000 20 H 3.668652 4.467350 3.481380 1.095664 0.000000 21 H 3.086144 4.075254 2.591438 1.106221 1.774784 22 H 4.202342 5.215807 4.074934 1.096010 1.769168 23 C 3.885755 4.719240 4.100054 4.454893 5.507518 24 C 4.291951 4.941911 4.310749 5.447327 6.447656 25 C 3.924936 4.256806 4.118176 5.957950 6.843254 26 C 2.578750 2.741175 2.876695 5.187529 5.915262 27 H 2.698634 2.748661 2.618407 5.330989 5.965453 28 O 3.147840 2.840195 3.729538 6.130890 6.744819 29 O 4.944360 5.102396 5.202786 7.146252 8.022040 30 H 5.372560 5.992188 5.400692 6.394968 7.427256 31 H 4.273834 4.971192 4.010840 5.210558 6.170439 32 H 4.318145 5.034653 4.764172 5.077934 6.100353 33 H 4.658616 5.591808 4.743732 4.494366 5.587971 34 H 2.638184 3.669179 2.424671 2.746156 3.728290 35 O 5.550390 5.069816 6.433260 8.316335 8.860230 36 C 5.806744 5.266946 6.513813 8.779928 9.351712 37 H 5.360050 4.680162 5.986465 8.492772 8.983056 38 H 6.875897 6.289699 7.580082 9.860186 10.417493 39 H 5.756726 5.384103 6.377747 8.604529 9.277848 40 H 6.022552 5.810837 7.072563 8.042567 8.571729 41 H 5.414204 5.600599 6.445208 6.456879 7.009402 42 H 4.581590 5.312302 5.288813 4.482801 5.318526 43 H 4.102228 4.732992 4.902561 3.822660 4.365838 21 22 23 24 25 21 H 0.000000 22 H 1.776488 0.000000 23 C 4.230316 4.577776 0.000000 24 C 4.957509 5.707184 1.545548 0.000000 25 C 5.510244 6.439884 2.508867 1.519427 0.000000 26 C 4.783557 5.884565 3.023312 2.595640 1.546391 27 H 4.746192 6.107103 3.724381 3.067656 2.167431 28 O 5.883005 6.892475 4.115510 3.784619 2.439143 29 O 6.720705 7.620527 3.472086 2.405609 1.213262 30 H 5.917816 6.542080 2.207795 1.093673 2.130348 31 H 4.528625 5.493468 2.169439 1.100815 2.150863 32 H 5.038385 5.175990 1.096649 2.168625 2.733745 33 H 4.278078 4.364362 1.097237 2.175400 3.459171 34 H 2.227241 3.145311 2.127318 2.744720 3.402570 35 O 8.380494 8.987588 6.151223 6.119026 4.838526 36 C 8.665735 9.499451 6.353817 5.967608 4.527463 37 H 8.315720 9.301983 6.484311 6.037569 4.548833 38 H 9.756093 10.577191 7.362763 6.932938 5.496030 39 H 8.413688 9.256673 5.712409 5.172726 3.748986 40 H 8.415410 8.519164 6.236803 6.773057 5.918103 41 H 7.046791 6.712587 5.256264 6.301546 5.961364 42 H 5.006420 4.413906 3.132143 4.583117 4.957406 43 H 4.611651 3.931622 4.253079 5.641737 5.803723 26 27 28 29 30 26 C 0.000000 27 H 1.096487 0.000000 28 O 1.447056 2.057342 0.000000 29 O 2.411096 2.952718 2.711844 0.000000 30 H 3.509879 3.978432 4.532714 2.519882 0.000000 31 H 2.875638 2.964441 4.240941 3.094815 1.776435 32 H 3.324951 4.233703 4.086804 3.431479 2.544566 33 H 4.055137 4.642459 5.204849 4.364716 2.519743 34 H 3.050254 3.262969 4.337853 4.609830 3.728523 35 O 4.406015 5.145581 3.090800 4.525803 6.562217 36 C 4.211219 4.749109 2.864701 3.991544 6.344965 37 H 3.943650 4.268629 2.550503 4.174235 6.545221 38 H 5.276081 5.767821 3.942533 4.823045 7.219333 39 H 3.768219 4.348749 2.652858 3.035765 5.431949 40 H 5.552267 6.508286 4.619674 5.873365 7.201944 41 H 5.603883 6.611362 5.239839 6.323583 6.807142 42 H 4.884591 5.805441 5.325224 5.699957 5.096189 43 H 5.254458 6.047545 5.547679 6.648058 6.371888 31 32 33 34 35 31 H 0.000000 32 H 3.071619 0.000000 33 H 2.524522 1.762516 0.000000 34 H 2.488090 3.055457 2.433476 0.000000 35 O 6.896183 5.580918 7.197488 6.915047 0.000000 36 C 6.650582 5.931300 7.425226 7.078183 1.431003 37 H 6.565459 6.228399 7.577444 6.886057 2.093957 38 H 7.633031 6.887569 8.418357 8.161012 2.016294 39 H 5.893186 5.302583 6.753063 6.633531 2.094643 40 H 7.671167 5.418952 7.105020 7.158052 2.521583 41 H 7.140621 4.450482 5.872623 6.071548 4.504128 42 H 5.259109 2.580097 3.345892 3.967993 6.128788 43 H 6.141689 3.955234 4.570791 4.279060 6.311259 36 37 38 39 40 36 C 0.000000 37 H 1.094761 0.000000 38 H 1.092100 1.788162 0.000000 39 H 1.094324 1.781157 1.793017 0.000000 40 H 3.921261 4.550729 4.359425 4.291246 0.000000 41 H 5.768761 6.220460 6.471175 5.875930 2.471900 42 H 6.977033 7.272932 7.906255 6.694110 4.964894 43 H 7.281529 7.402466 8.225270 7.236211 5.040719 41 42 43 41 H 0.000000 42 H 2.949245 0.000000 43 H 2.891253 1.753635 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604861 -1.483090 1.458871 2 6 0 0.178036 -1.535237 0.943258 3 6 0 -0.821908 -2.425425 1.372715 4 6 0 -2.132880 -2.293649 0.914876 5 6 0 -2.539938 -1.264423 0.039122 6 6 0 -1.534342 -0.395413 -0.392534 7 6 0 -0.225760 -0.567741 0.042122 8 6 0 0.645032 0.489171 -0.593300 9 6 0 1.753122 0.895050 0.400619 10 6 0 2.510975 -0.423806 0.763042 11 1 0 3.314112 -0.177519 1.468313 12 7 0 3.174627 -1.000964 -0.423113 13 6 0 2.242630 -1.247079 -1.532650 14 1 0 1.615499 -2.106489 -1.269444 15 1 0 2.827246 -1.543667 -2.410349 16 6 0 1.326089 -0.055752 -1.876245 17 1 0 0.567086 -0.371538 -2.602268 18 1 0 1.903631 0.755960 -2.341082 19 6 0 4.385236 -0.294294 -0.822392 20 1 0 4.893136 -0.869075 -1.604788 21 1 0 4.234830 0.731004 -1.209517 22 1 0 5.064752 -0.227361 0.034939 23 6 0 1.213696 1.698873 1.588975 24 6 0 0.422070 2.923860 1.077652 25 6 0 -0.781734 2.462194 0.273675 26 6 0 -0.473931 1.519742 -0.913072 27 1 0 -0.263304 2.123965 -1.803484 28 8 0 -1.648170 0.725657 -1.203872 29 8 0 -1.920660 2.774131 0.552147 30 1 0 0.063487 3.558729 1.892809 31 1 0 1.077938 3.530780 0.434786 32 1 0 0.558288 1.083931 2.217407 33 1 0 2.042376 2.034660 2.224952 34 1 0 2.471291 1.545476 -0.119944 35 8 0 -3.861212 -1.227495 -0.286984 36 6 0 -4.390542 -0.026691 -0.857641 37 1 0 -4.031101 0.119263 -1.881360 38 1 0 -5.473998 -0.163684 -0.863759 39 1 0 -4.124238 0.850391 -0.259848 40 1 0 -2.906082 -2.972189 1.262904 41 1 0 -0.586837 -3.214607 2.083042 42 1 0 1.578672 -1.264328 2.535842 43 1 0 2.106896 -2.453034 1.359749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4815335 0.2691510 0.2209811 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1981.0204761315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.06D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000025 0.000022 Ang= 0.01 deg. 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) = -978.949698414 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0093 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001914 -0.000012448 -0.000001700 2 6 0.000002898 -0.000005143 0.000001524 3 6 -0.000001580 -0.000004167 -0.000001780 4 6 -0.000001312 0.000004943 0.000004042 5 6 0.000001894 0.000009727 -0.000000105 6 6 -0.000000007 0.000009625 -0.000000624 7 6 -0.000002462 0.000003960 0.000003211 8 6 0.000000159 0.000002185 -0.000000181 9 6 -0.000000191 -0.000005992 -0.000002451 10 6 -0.000000140 -0.000014250 -0.000000437 11 1 -0.000000398 -0.000017246 -0.000002992 12 7 -0.000003854 -0.000011911 0.000007604 13 6 -0.000005560 -0.000007669 0.000010750 14 1 -0.000005828 -0.000006467 0.000012263 15 1 -0.000006864 -0.000008031 0.000016452 16 6 -0.000002317 -0.000000934 0.000009008 17 1 -0.000004253 0.000004957 0.000011979 18 1 -0.000002821 0.000000496 0.000008118 19 6 -0.000003585 -0.000016411 0.000007518 20 1 -0.000006416 -0.000017678 0.000013012 21 1 -0.000003127 -0.000012333 0.000005750 22 1 -0.000003065 -0.000021710 0.000004117 23 6 0.000002859 -0.000003836 -0.000010632 24 6 0.000007858 0.000002242 -0.000015316 25 6 0.000004126 0.000008881 -0.000008561 26 6 0.000001559 0.000008025 0.000000161 27 1 0.000000827 0.000011246 -0.000000044 28 8 -0.000000452 0.000014451 -0.000002603 29 8 0.000005400 0.000013862 -0.000012442 30 1 0.000007206 0.000003503 -0.000018572 31 1 0.000004384 0.000002654 -0.000011691 32 1 0.000004206 -0.000004428 -0.000012246 33 1 0.000004574 -0.000008788 -0.000013874 34 1 0.000000418 -0.000006427 -0.000002951 35 8 0.000001815 0.000015825 0.000002183 36 6 0.000000363 0.000023897 0.000002874 37 1 0.000001006 0.000025155 0.000003251 38 1 0.000002371 0.000027995 -0.000000465 39 1 0.000004583 0.000022278 -0.000004773 40 1 -0.000000117 0.000006128 0.000001211 41 1 -0.000000798 -0.000007034 0.000000764 42 1 0.000000600 -0.000013720 -0.000005044 43 1 -0.000002045 -0.000015411 0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027995 RMS 0.000008733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006422 RMS 0.000000778 Search for a local minimum. Step number 24 out of a maximum of 258 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 12 14 15 16 17 18 19 20 21 22 23 24 DE= 4.21D-09 DEPred=-1.44D-08 R=-2.93D-01 Trust test=-2.93D-01 RLast= 2.81D-03 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 0 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00200 0.00300 0.00539 0.00606 0.00696 Eigenvalues --- 0.00881 0.01134 0.01240 0.01333 0.01732 Eigenvalues --- 0.01782 0.02052 0.02383 0.02423 0.02488 Eigenvalues --- 0.02612 0.02641 0.02789 0.02824 0.02837 Eigenvalues --- 0.03273 0.03527 0.03798 0.04019 0.04215 Eigenvalues --- 0.04241 0.04506 0.04640 0.04737 0.04850 Eigenvalues --- 0.05019 0.05433 0.05599 0.05794 0.05846 Eigenvalues --- 0.06063 0.06529 0.06782 0.06859 0.07332 Eigenvalues --- 0.07632 0.07706 0.07894 0.07929 0.08118 Eigenvalues --- 0.08412 0.08775 0.09573 0.09679 0.09822 Eigenvalues --- 0.10160 0.10436 0.10786 0.11081 0.11338 Eigenvalues --- 0.12363 0.14165 0.14548 0.15955 0.15975 Eigenvalues --- 0.15992 0.16000 0.16005 0.16039 0.16088 Eigenvalues --- 0.16757 0.17091 0.17218 0.17809 0.19804 Eigenvalues --- 0.20175 0.22567 0.22896 0.23786 0.24453 Eigenvalues --- 0.24865 0.25043 0.25404 0.26244 0.26321 Eigenvalues --- 0.26965 0.27286 0.27732 0.28302 0.29179 Eigenvalues --- 0.29391 0.30375 0.31718 0.31800 0.31880 Eigenvalues --- 0.31932 0.31941 0.31964 0.32028 0.32046 Eigenvalues --- 0.32055 0.32072 0.32097 0.32103 0.32116 Eigenvalues --- 0.32132 0.32348 0.32467 0.33274 0.33322 Eigenvalues --- 0.33384 0.34275 0.34435 0.34864 0.35076 Eigenvalues --- 0.35515 0.37250 0.41994 0.43485 0.46517 Eigenvalues --- 0.46700 0.50407 0.50956 0.53173 0.55186 Eigenvalues --- 0.55896 0.60928 0.85427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.54727536D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95096 0.09241 -0.04406 -0.00887 0.00956 Iteration 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86865 0.00000 0.00000 0.00000 0.00000 2.86866 R2 2.94416 0.00000 0.00000 0.00000 0.00000 2.94416 R3 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R4 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R5 2.65690 0.00000 0.00000 0.00000 0.00000 2.65690 R6 2.61244 0.00000 0.00000 0.00000 0.00000 2.61244 R7 2.63590 0.00000 0.00000 0.00000 0.00000 2.63590 R8 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R9 2.66709 0.00000 0.00000 0.00000 0.00000 2.66709 R10 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R11 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R12 2.57272 0.00000 0.00000 0.00001 0.00001 2.57272 R13 2.62598 0.00000 0.00000 0.00000 0.00000 2.62598 R14 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R15 2.85286 0.00000 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-0.84900 0.00000 0.00000 0.00000 0.00000 -0.84900 D67 1.19721 0.00000 0.00000 0.00000 0.00000 1.19720 D68 1.50068 0.00000 0.00000 0.00001 0.00000 1.50069 D69 -2.61011 0.00000 0.00000 0.00000 0.00000 -2.61012 D70 -0.57378 0.00000 -0.00001 0.00000 0.00000 -0.57378 D71 -0.53605 0.00000 0.00000 0.00000 -0.00001 -0.53605 D72 1.63634 0.00000 0.00000 0.00000 -0.00001 1.63633 D73 -2.61051 0.00000 0.00000 0.00000 -0.00001 -2.61052 D74 -2.75215 0.00000 0.00000 0.00000 0.00000 -2.75215 D75 -0.57976 0.00000 0.00000 0.00000 -0.00001 -0.57977 D76 1.45657 0.00000 0.00000 0.00000 -0.00001 1.45657 D77 -1.07810 0.00000 0.00000 0.00000 0.00000 -1.07810 D78 3.13749 0.00000 0.00000 0.00000 0.00000 3.13750 D79 1.11190 0.00000 0.00000 0.00001 0.00001 1.11191 D80 1.11353 0.00000 0.00000 0.00000 0.00000 1.11353 D81 -0.95406 0.00000 0.00000 0.00000 0.00000 -0.95406 D82 -2.97965 0.00000 0.00000 0.00000 0.00001 -2.97965 D83 -3.09908 0.00000 0.00000 0.00000 0.00000 -3.09908 D84 1.11651 0.00000 0.00000 0.00000 0.00000 1.11651 D85 -0.90908 0.00000 0.00000 0.00001 0.00001 -0.90907 D86 -0.95285 0.00000 0.00000 0.00001 0.00001 -0.95284 D87 1.15689 0.00000 0.00000 0.00000 0.00000 1.15690 D88 -3.06198 0.00000 0.00000 0.00000 0.00000 -3.06198 D89 -3.08396 0.00000 0.00000 0.00001 0.00001 -3.08395 D90 -0.97422 0.00000 0.00000 0.00001 0.00001 -0.97421 D91 1.09009 0.00000 0.00000 0.00001 0.00001 1.09010 D92 1.12555 0.00000 0.00000 0.00001 0.00001 1.12556 D93 -3.04790 0.00000 0.00000 0.00001 0.00001 -3.04789 D94 -0.98359 0.00000 0.00000 0.00001 0.00001 -0.98358 D95 1.23691 0.00000 0.00000 0.00000 0.00000 1.23691 D96 -2.75384 0.00000 0.00000 0.00001 0.00001 -2.75384 D97 -0.97737 0.00000 0.00000 0.00000 0.00000 -0.97737 D98 1.31506 0.00000 0.00000 0.00001 0.00000 1.31507 D99 -3.02815 0.00000 0.00000 0.00001 0.00001 -3.02814 D100 -0.73572 0.00000 0.00000 0.00001 0.00001 -0.73571 D101 -1.26387 0.00000 0.00000 -0.00001 -0.00002 -1.26389 D102 3.01020 0.00000 0.00000 -0.00001 -0.00001 3.01019 D103 0.85397 0.00000 0.00000 -0.00001 -0.00002 0.85396 D104 2.72537 0.00000 0.00000 -0.00001 -0.00001 2.72536 D105 0.71626 0.00000 0.00000 -0.00001 -0.00001 0.71625 D106 -1.43997 0.00000 0.00000 -0.00001 -0.00002 -1.43998 D107 2.99283 0.00000 0.00000 0.00005 0.00004 2.99288 D108 -1.17657 0.00000 0.00000 0.00005 0.00004 -1.17653 D109 0.94333 0.00000 0.00000 0.00005 0.00004 0.94337 D110 -1.00551 0.00000 -0.00001 0.00005 0.00005 -1.00546 D111 1.10827 0.00000 0.00000 0.00005 0.00005 1.10832 D112 -3.05501 0.00000 -0.00001 0.00005 0.00005 -3.05497 D113 -0.87051 0.00000 0.00001 0.00002 0.00002 -0.87048 D114 -2.99185 0.00000 0.00000 0.00001 0.00002 -2.99183 D115 1.23045 0.00000 0.00001 0.00001 0.00002 1.23047 D116 1.24364 0.00000 0.00001 0.00002 0.00002 1.24366 D117 -0.87771 0.00000 0.00000 0.00001 0.00002 -0.87769 D118 -2.93859 0.00000 0.00000 0.00001 0.00002 -2.93857 D119 -3.00612 0.00000 0.00000 0.00002 0.00002 -3.00610 D120 1.15573 0.00000 0.00000 0.00001 0.00001 1.15574 D121 -0.90516 0.00000 0.00000 0.00001 0.00001 -0.90514 D122 1.09374 0.00000 0.00000 -0.00002 -0.00002 1.09372 D123 -3.08700 0.00000 0.00000 -0.00001 -0.00001 -3.08701 D124 -0.99598 0.00000 0.00000 -0.00002 -0.00001 -0.99599 D125 -1.03683 0.00000 0.00000 -0.00001 -0.00001 -1.03684 D126 1.06562 0.00000 0.00000 -0.00001 -0.00001 1.06561 D127 -3.12654 0.00000 0.00000 -0.00001 -0.00001 -3.12655 D128 -3.07517 0.00000 0.00000 -0.00001 -0.00001 -3.07518 D129 -0.97272 0.00000 0.00000 -0.00001 0.00000 -0.97273 D130 1.11830 0.00000 0.00000 -0.00001 -0.00001 1.11829 D131 -0.97075 0.00000 0.00000 0.00002 0.00002 -0.97074 D132 2.13758 0.00000 0.00000 0.00002 0.00002 2.13760 D133 -3.11805 0.00000 0.00000 0.00002 0.00001 -3.11804 D134 -0.00971 0.00000 0.00000 0.00002 0.00001 -0.00970 D135 1.11539 0.00000 0.00000 0.00002 0.00002 1.11541 D136 -2.05945 0.00000 0.00000 0.00002 0.00002 -2.05943 D137 0.67771 0.00000 0.00000 -0.00001 -0.00001 0.67770 D138 -1.53429 0.00000 0.00000 -0.00001 0.00000 -1.53429 D139 2.71192 0.00000 0.00000 -0.00001 -0.00001 2.71191 D140 -2.43123 0.00000 0.00000 -0.00001 -0.00001 -2.43124 D141 1.63996 0.00000 0.00000 -0.00001 -0.00001 1.63995 D142 -0.39701 0.00000 0.00000 -0.00001 -0.00001 -0.39703 D143 0.57505 0.00000 0.00001 -0.00002 -0.00001 0.57504 D144 -1.54361 0.00000 0.00001 -0.00002 -0.00001 -1.54362 D145 2.68229 0.00000 0.00001 -0.00002 -0.00001 2.68228 D146 1.24189 0.00000 0.00009 -0.00012 -0.00003 1.24186 D147 -2.96759 0.00000 0.00009 -0.00011 -0.00002 -2.96761 D148 -0.88316 0.00000 0.00009 -0.00011 -0.00002 -0.88318 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-7.324065D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 -DE/DX = 0.0 ! ! R2 R(1,10) 1.558 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,43) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3824 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R8 R(3,41) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R10 R(4,40) 1.086 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R12 R(5,35) 1.3614 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R14 R(6,28) 1.3885 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5097 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5429 -DE/DX = 0.0 ! ! R17 R(8,16) 1.5514 -DE/DX = 0.0 ! ! R18 R(8,26) 1.5545 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5637 -DE/DX = 0.0 ! ! R20 R(9,23) 1.5327 -DE/DX = 0.0 ! ! R21 R(9,34) 1.0999 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R23 R(10,12) 1.4767 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4698 -DE/DX = 0.0 ! ! R25 R(12,19) 1.4575 -DE/DX = 0.0 ! ! R26 R(13,14) 1.096 -DE/DX = 0.0 ! ! R27 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R28 R(13,16) 1.5419 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0968 -DE/DX = 0.0 ! ! R30 R(16,18) 1.0993 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0957 -DE/DX = 0.0 ! ! R32 R(19,21) 1.1062 -DE/DX = 0.0 ! ! R33 R(19,22) 1.096 -DE/DX = 0.0 ! ! R34 R(23,24) 1.5455 -DE/DX = 0.0 ! ! R35 R(23,32) 1.0966 -DE/DX = 0.0 ! ! R36 R(23,33) 1.0972 -DE/DX = 0.0 ! ! R37 R(24,25) 1.5194 -DE/DX = 0.0 ! ! R38 R(24,30) 1.0937 -DE/DX = 0.0 ! ! R39 R(24,31) 1.1008 -DE/DX = 0.0 ! ! R40 R(25,26) 1.5464 -DE/DX = 0.0 ! ! R41 R(25,29) 1.2133 -DE/DX = 0.0 ! ! R42 R(26,27) 1.0965 -DE/DX = 0.0 ! ! R43 R(26,28) 1.4471 -DE/DX = 0.0 ! ! R44 R(35,36) 1.431 -DE/DX = 0.0 ! ! R45 R(36,37) 1.0948 -DE/DX = 0.0 ! ! R46 R(36,38) 1.0921 -DE/DX = 0.0 ! ! R47 R(36,39) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.7279 -DE/DX = 0.0 ! ! A2 A(2,1,42) 108.4944 -DE/DX = 0.0 ! ! A3 A(2,1,43) 111.6663 -DE/DX = 0.0 ! ! A4 A(10,1,42) 108.4279 -DE/DX = 0.0 ! ! A5 A(10,1,43) 107.1416 -DE/DX = 0.0 ! ! A6 A(42,1,43) 105.99 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.9078 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.158 -DE/DX = 0.0 ! ! A9 A(3,2,7) 115.7519 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.555 -DE/DX = 0.0 ! ! A11 A(2,3,41) 120.348 -DE/DX = 0.0 ! ! A12 A(4,3,41) 119.0855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9313 -DE/DX = 0.0 ! ! A14 A(3,4,40) 120.3276 -DE/DX = 0.0 ! ! A15 A(5,4,40) 116.6889 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.9523 -DE/DX = 0.0 ! ! A17 A(4,5,35) 116.6359 -DE/DX = 0.0 ! ! A18 A(6,5,35) 127.4117 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2596 -DE/DX = 0.0 ! ! A20 A(5,6,28) 128.5788 -DE/DX = 0.0 ! ! A21 A(7,6,28) 111.1056 -DE/DX = 0.0 ! ! A22 A(2,7,6) 124.4535 -DE/DX = 0.0 ! ! A23 A(2,7,8) 126.5726 -DE/DX = 0.0 ! ! A24 A(6,7,8) 108.9476 -DE/DX = 0.0 ! ! A25 A(7,8,9) 109.1044 -DE/DX = 0.0 ! ! A26 A(7,8,16) 110.8172 -DE/DX = 0.0 ! ! A27 A(7,8,26) 97.7886 -DE/DX = 0.0 ! ! A28 A(9,8,16) 108.0501 -DE/DX = 0.0 ! ! A29 A(9,8,26) 118.3654 -DE/DX = 0.0 ! ! A30 A(16,8,26) 112.2571 -DE/DX = 0.0 ! ! A31 A(8,9,10) 105.9926 -DE/DX = 0.0 ! ! A32 A(8,9,23) 112.6225 -DE/DX = 0.0 ! ! A33 A(8,9,34) 108.6395 -DE/DX = 0.0 ! ! A34 A(10,9,23) 115.6706 -DE/DX = 0.0 ! ! A35 A(10,9,34) 106.9779 -DE/DX = 0.0 ! ! A36 A(23,9,34) 106.655 -DE/DX = 0.0 ! ! A37 A(1,10,9) 113.2721 -DE/DX = 0.0 ! ! A38 A(1,10,11) 106.9384 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.7566 -DE/DX = 0.0 ! ! A40 A(9,10,11) 108.3321 -DE/DX = 0.0 ! ! A41 A(9,10,12) 111.1803 -DE/DX = 0.0 ! ! A42 A(11,10,12) 105.9728 -DE/DX = 0.0 ! ! A43 A(10,12,13) 112.7587 -DE/DX = 0.0 ! ! A44 A(10,12,19) 113.8185 -DE/DX = 0.0 ! ! A45 A(13,12,19) 113.6451 -DE/DX = 0.0 ! ! A46 A(12,13,14) 108.2314 -DE/DX = 0.0 ! ! A47 A(12,13,15) 108.1653 -DE/DX = 0.0 ! ! A48 A(12,13,16) 114.5683 -DE/DX = 0.0 ! ! A49 A(14,13,15) 106.5876 -DE/DX = 0.0 ! ! A50 A(14,13,16) 108.6176 -DE/DX = 0.0 ! ! A51 A(15,13,16) 110.357 -DE/DX = 0.0 ! ! A52 A(8,16,13) 110.3693 -DE/DX = 0.0 ! ! A53 A(8,16,17) 110.167 -DE/DX = 0.0 ! ! A54 A(8,16,18) 108.721 -DE/DX = 0.0 ! ! A55 A(13,16,17) 109.6587 -DE/DX = 0.0 ! ! A56 A(13,16,18) 110.6366 -DE/DX = 0.0 ! ! A57 A(17,16,18) 107.233 -DE/DX = 0.0 ! ! A58 A(12,19,20) 109.0442 -DE/DX = 0.0 ! ! A59 A(12,19,21) 115.6143 -DE/DX = 0.0 ! ! A60 A(12,19,22) 109.2859 -DE/DX = 0.0 ! ! A61 A(20,19,21) 107.4186 -DE/DX = 0.0 ! ! A62 A(20,19,22) 107.6508 -DE/DX = 0.0 ! ! A63 A(21,19,22) 107.544 -DE/DX = 0.0 ! ! A64 A(9,23,24) 109.8416 -DE/DX = 0.0 ! ! A65 A(9,23,32) 111.1339 -DE/DX = 0.0 ! ! A66 A(9,23,33) 110.1257 -DE/DX = 0.0 ! ! A67 A(24,23,32) 109.1422 -DE/DX = 0.0 ! ! A68 A(24,23,33) 109.6355 -DE/DX = 0.0 ! ! A69 A(32,23,33) 106.9074 -DE/DX = 0.0 ! ! A70 A(23,24,25) 109.879 -DE/DX = 0.0 ! ! A71 A(23,24,30) 112.4231 -DE/DX = 0.0 ! ! A72 A(23,24,31) 108.9669 -DE/DX = 0.0 ! ! A73 A(25,24,30) 108.1194 -DE/DX = 0.0 ! ! A74 A(25,24,31) 109.3022 -DE/DX = 0.0 ! ! A75 A(30,24,31) 108.0936 -DE/DX = 0.0 ! ! A76 A(24,25,26) 115.6931 -DE/DX = 0.0 ! ! A77 A(24,25,29) 122.9676 -DE/DX = 0.0 ! ! A78 A(26,25,29) 121.3113 -DE/DX = 0.0 ! ! A79 A(8,26,25) 112.9209 -DE/DX = 0.0 ! ! A80 A(8,26,27) 113.2101 -DE/DX = 0.0 ! ! A81 A(8,26,28) 105.1679 -DE/DX = 0.0 ! ! A82 A(25,26,27) 109.0015 -DE/DX = 0.0 ! ! A83 A(25,26,28) 109.0956 -DE/DX = 0.0 ! ! A84 A(27,26,28) 107.1624 -DE/DX = 0.0 ! ! A85 A(6,28,26) 105.0173 -DE/DX = 0.0 ! ! A86 A(5,35,36) 118.5076 -DE/DX = 0.0 ! ! A87 A(35,36,37) 111.3047 -DE/DX = 0.0 ! ! A88 A(35,36,38) 105.3044 -DE/DX = 0.0 ! ! A89 A(35,36,39) 111.3888 -DE/DX = 0.0 ! ! A90 A(37,36,38) 109.7073 -DE/DX = 0.0 ! ! A91 A(37,36,39) 108.9089 -DE/DX = 0.0 ! ! A92 A(38,36,39) 110.1832 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 177.9274 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -7.2045 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -60.672 -DE/DX = 0.0 ! ! D4 D(42,1,2,7) 114.1961 -DE/DX = 0.0 ! ! D5 D(43,1,2,3) 55.7791 -DE/DX = 0.0 ! ! D6 D(43,1,2,7) -129.3529 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 36.5199 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 155.7879 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -89.1846 -DE/DX = 0.0 ! ! D10 D(42,1,10,9) -84.917 -DE/DX = 0.0 ! ! D11 D(42,1,10,11) 34.3509 -DE/DX = 0.0 ! ! D12 D(42,1,10,12) 149.3784 -DE/DX = 0.0 ! ! D13 D(43,1,10,9) 161.09 -DE/DX = 0.0 ! ! D14 D(43,1,10,11) -79.6421 -DE/DX = 0.0 ! ! D15 D(43,1,10,12) 35.3854 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 173.8591 -DE/DX = 0.0 ! ! D17 D(1,2,3,41) -4.8957 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.1177 -DE/DX = 0.0 ! ! D19 D(7,2,3,41) -179.8725 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -172.116 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 5.8073 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 3.2702 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -178.8066 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -1.6071 -DE/DX = 0.0 ! ! D25 D(2,3,4,40) -178.8883 -DE/DX = 0.0 ! ! D26 D(41,3,4,5) 177.1632 -DE/DX = 0.0 ! ! D27 D(41,3,4,40) -0.1179 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 2.2452 -DE/DX = 0.0 ! ! D29 D(3,4,5,35) -177.6307 -DE/DX = 0.0 ! ! D30 D(40,4,5,6) 179.6186 -DE/DX = 0.0 ! ! D31 D(40,4,5,35) -0.2573 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.19 -DE/DX = 0.0 ! ! D33 D(4,5,6,28) -177.2132 -DE/DX = 0.0 ! ! D34 D(35,5,6,7) 179.6703 -DE/DX = 0.0 ! ! D35 D(35,5,6,28) 2.6471 -DE/DX = 0.0 ! ! D36 D(4,5,35,36) 163.2304 -DE/DX = 0.0 ! ! D37 D(6,5,35,36) -16.629 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) -2.6693 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 179.094 -DE/DX = 0.0 ! ! D40 D(28,6,7,2) 174.8366 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) -3.4001 -DE/DX = 0.0 ! ! D42 D(5,6,28,26) 158.3017 -DE/DX = 0.0 ! ! D43 D(7,6,28,26) -18.9425 -DE/DX = 0.0 ! ! D44 D(2,7,8,9) -32.4191 -DE/DX = 0.0 ! ! D45 D(2,7,8,16) 86.4298 -DE/DX = 0.0 ! ! D46 D(2,7,8,26) -156.119 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 145.7704 -DE/DX = 0.0 ! ! D48 D(6,7,8,16) -95.3807 -DE/DX = 0.0 ! ! D49 D(6,7,8,26) 22.0706 -DE/DX = 0.0 ! ! D50 D(7,8,9,10) 56.7039 -DE/DX = 0.0 ! ! D51 D(7,8,9,23) -70.7147 -DE/DX = 0.0 ! ! D52 D(7,8,9,34) 171.3648 -DE/DX = 0.0 ! ! D53 D(16,8,9,10) -63.8565 -DE/DX = 0.0 ! ! D54 D(16,8,9,23) 168.7249 -DE/DX = 0.0 ! ! D55 D(16,8,9,34) 50.8044 -DE/DX = 0.0 ! ! D56 D(26,8,9,10) 167.191 -DE/DX = 0.0 ! ! D57 D(26,8,9,23) 39.7724 -DE/DX = 0.0 ! ! D58 D(26,8,9,34) -78.1482 -DE/DX = 0.0 ! ! D59 D(7,8,16,13) -61.6912 -DE/DX = 0.0 ! ! D60 D(7,8,16,17) 59.5512 -DE/DX = 0.0 ! ! D61 D(7,8,16,18) 176.7902 -DE/DX = 0.0 ! ! D62 D(9,8,16,13) 57.7926 -DE/DX = 0.0 ! ! D63 D(9,8,16,17) 179.035 -DE/DX = 0.0 ! ! D64 D(9,8,16,18) -63.726 -DE/DX = 0.0 ! ! D65 D(26,8,16,13) -169.8864 -DE/DX = 0.0 ! ! D66 D(26,8,16,17) -48.6441 -DE/DX = 0.0 ! ! D67 D(26,8,16,18) 68.5949 -DE/DX = 0.0 ! ! D68 D(7,8,26,25) 85.9829 -DE/DX = 0.0 ! ! D69 D(7,8,26,27) -149.5485 -DE/DX = 0.0 ! ! D70 D(7,8,26,28) -32.8752 -DE/DX = 0.0 ! ! D71 D(9,8,26,25) -30.7134 -DE/DX = 0.0 ! ! D72 D(9,8,26,27) 93.7552 -DE/DX = 0.0 ! ! D73 D(9,8,26,28) -149.5715 -DE/DX = 0.0 ! ! D74 D(16,8,26,25) -157.6864 -DE/DX = 0.0 ! ! D75 D(16,8,26,27) -33.2178 -DE/DX = 0.0 ! ! D76 D(16,8,26,28) 83.4555 -DE/DX = 0.0 ! ! D77 D(8,9,10,1) -61.7706 -DE/DX = 0.0 ! ! D78 D(8,9,10,11) 179.7651 -DE/DX = 0.0 ! ! D79 D(8,9,10,12) 63.7071 -DE/DX = 0.0 ! ! D80 D(23,9,10,1) 63.8007 -DE/DX = 0.0 ! ! D81 D(23,9,10,11) -54.6635 -DE/DX = 0.0 ! ! D82 D(23,9,10,12) -170.7216 -DE/DX = 0.0 ! ! D83 D(34,9,10,1) -177.5644 -DE/DX = 0.0 ! ! D84 D(34,9,10,11) 63.9714 -DE/DX = 0.0 ! ! D85 D(34,9,10,12) -52.0867 -DE/DX = 0.0 ! ! D86 D(8,9,23,24) -54.5942 -DE/DX = 0.0 ! ! D87 D(8,9,23,32) 66.285 -DE/DX = 0.0 ! ! D88 D(8,9,23,33) -175.4385 -DE/DX = 0.0 ! ! D89 D(10,9,23,24) -176.698 -DE/DX = 0.0 ! ! D90 D(10,9,23,32) -55.8187 -DE/DX = 0.0 ! ! D91 D(10,9,23,33) 62.4577 -DE/DX = 0.0 ! ! D92 D(34,9,23,24) 64.4891 -DE/DX = 0.0 ! ! D93 D(34,9,23,32) -174.6317 -DE/DX = 0.0 ! ! D94 D(34,9,23,33) -56.3553 -DE/DX = 0.0 ! ! D95 D(1,10,12,13) 70.8697 -DE/DX = 0.0 ! ! D96 D(1,10,12,19) -157.7836 -DE/DX = 0.0 ! ! D97 D(9,10,12,13) -55.9992 -DE/DX = 0.0 ! ! D98 D(9,10,12,19) 75.3476 -DE/DX = 0.0 ! ! D99 D(11,10,12,13) -173.5002 -DE/DX = 0.0 ! ! D100 D(11,10,12,19) -42.1535 -DE/DX = 0.0 ! ! D101 D(10,12,13,14) -72.4145 -DE/DX = 0.0 ! ! D102 D(10,12,13,15) 172.472 -DE/DX = 0.0 ! ! D103 D(10,12,13,16) 48.9291 -DE/DX = 0.0 ! ! D104 D(19,12,13,14) 156.1522 -DE/DX = 0.0 ! ! D105 D(19,12,13,15) 41.0388 -DE/DX = 0.0 ! ! D106 D(19,12,13,16) -82.5042 -DE/DX = 0.0 ! ! D107 D(10,12,19,20) 171.4768 -DE/DX = 0.0 ! ! D108 D(10,12,19,21) -67.4126 -DE/DX = 0.0 ! ! D109 D(10,12,19,22) 54.0489 -DE/DX = 0.0 ! ! D110 D(13,12,19,20) -57.6115 -DE/DX = 0.0 ! ! D111 D(13,12,19,21) 63.4991 -DE/DX = 0.0 ! ! D112 D(13,12,19,22) -175.0394 -DE/DX = 0.0 ! ! D113 D(12,13,16,8) -49.8763 -DE/DX = 0.0 ! ! D114 D(12,13,16,17) -171.4203 -DE/DX = 0.0 ! ! D115 D(12,13,16,18) 70.4996 -DE/DX = 0.0 ! ! D116 D(14,13,16,8) 71.2552 -DE/DX = 0.0 ! ! D117 D(14,13,16,17) -50.2888 -DE/DX = 0.0 ! ! D118 D(14,13,16,18) -168.3689 -DE/DX = 0.0 ! ! D119 D(15,13,16,8) -172.2377 -DE/DX = 0.0 ! ! D120 D(15,13,16,17) 66.2183 -DE/DX = 0.0 ! ! D121 D(15,13,16,18) -51.8618 -DE/DX = 0.0 ! ! D122 D(9,23,24,25) 62.6665 -DE/DX = 0.0 ! ! D123 D(9,23,24,30) -176.8723 -DE/DX = 0.0 ! ! D124 D(9,23,24,31) -57.0655 -DE/DX = 0.0 ! ! D125 D(32,23,24,25) -59.4058 -DE/DX = 0.0 ! ! D126 D(32,23,24,30) 61.0555 -DE/DX = 0.0 ! ! D127 D(32,23,24,31) -179.1377 -DE/DX = 0.0 ! ! D128 D(33,23,24,25) -176.1941 -DE/DX = 0.0 ! ! D129 D(33,23,24,30) -55.7328 -DE/DX = 0.0 ! ! D130 D(33,23,24,31) 64.074 -DE/DX = 0.0 ! ! D131 D(23,24,25,26) -55.6201 -DE/DX = 0.0 ! ! D132 D(23,24,25,29) 122.4746 -DE/DX = 0.0 ! ! D133 D(30,24,25,26) -178.6512 -DE/DX = 0.0 ! ! D134 D(30,24,25,29) -0.5565 -DE/DX = 0.0 ! ! D135 D(31,24,25,26) 63.9073 -DE/DX = 0.0 ! ! D136 D(31,24,25,29) -117.998 -DE/DX = 0.0 ! ! D137 D(24,25,26,8) 38.8298 -DE/DX = 0.0 ! ! D138 D(24,25,26,27) -87.9083 -DE/DX = 0.0 ! ! D139 D(24,25,26,28) 155.3817 -DE/DX = 0.0 ! ! D140 D(29,25,26,8) -139.2992 -DE/DX = 0.0 ! ! D141 D(29,25,26,27) 93.9627 -DE/DX = 0.0 ! ! D142 D(29,25,26,28) -22.7473 -DE/DX = 0.0 ! ! D143 D(8,26,28,6) 32.948 -DE/DX = 0.0 ! ! D144 D(25,26,28,6) -88.4423 -DE/DX = 0.0 ! ! D145 D(27,26,28,6) 153.6839 -DE/DX = 0.0 ! ! D146 D(5,35,36,37) 71.155 -DE/DX = 0.0 ! ! D147 D(5,35,36,38) -170.0305 -DE/DX = 0.0 ! ! D148 D(5,35,36,39) -50.6013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037121 0.142021 -0.107765 2 6 0 0.093280 -0.077057 1.393320 3 6 0 1.261717 -0.202598 2.165169 4 6 0 1.188338 -0.274346 3.556246 5 6 0 -0.029204 -0.193898 4.265520 6 6 0 -1.184440 -0.084649 3.486918 7 6 0 -1.094402 -0.056354 2.100518 8 6 0 -2.484807 0.043387 1.520927 9 6 0 -2.435811 0.893653 0.234410 10 6 0 -1.400700 0.193555 -0.705526 11 1 0 -1.338597 0.767219 -1.638342 12 7 0 -1.856766 -1.157545 -1.088985 13 6 0 -2.138488 -2.013434 0.072200 14 1 0 -1.183571 -2.294007 0.531078 15 1 0 -2.595851 -2.940677 -0.289924 16 6 0 -3.028960 -1.360887 1.148586 17 1 0 -3.062127 -2.001621 2.038122 18 1 0 -4.061019 -1.254420 0.785235 19 6 0 -2.918431 -1.159062 -2.087607 20 1 0 -3.090152 -2.187149 -2.425285 21 1 0 -3.891467 -0.753933 -1.751754 22 1 0 -2.598732 -0.572827 -2.956721 23 6 0 -2.177657 2.377653 0.517959 24 6 0 -3.226408 2.910360 1.520486 25 6 0 -3.093668 2.177882 2.845066 26 6 0 -3.192337 0.636392 2.771588 27 1 0 -4.245392 0.341791 2.852642 28 8 0 -2.500060 0.063119 3.905644 29 8 0 -2.887698 2.747100 3.896528 30 1 0 -3.114649 3.981424 1.711409 31 1 0 -4.233261 2.739575 1.109543 32 1 0 -1.173814 2.532399 0.931473 33 1 0 -2.231527 2.954951 -0.413575 34 1 0 -3.414384 0.833552 -0.264177 35 8 0 0.052399 -0.228530 5.624054 36 6 0 -1.076576 0.207872 6.387427 37 1 0 -1.903205 -0.506622 6.318987 38 1 0 -0.722710 0.263921 7.419086 39 1 0 -1.427842 1.189494 6.054896 40 1 0 2.094336 -0.353157 4.149827 41 1 0 2.237409 -0.224761 1.685414 42 1 0 0.544643 1.088769 -0.341217 43 1 0 0.585451 -0.636735 -0.651391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518027 0.000000 3 C 2.604732 1.405972 0.000000 4 C 3.863113 2.432350 1.394858 0.000000 5 C 4.386669 2.877184 2.465365 1.411364 0.000000 6 C 3.803332 2.452708 2.782915 2.381358 1.397400 7 C 2.489220 1.382442 2.361538 2.716168 2.416773 8 C 3.003746 2.584052 3.809462 4.211351 3.690404 9 C 2.607188 2.946464 4.312924 5.053047 4.819167 10 C 1.557981 2.590437 3.935263 5.008469 5.171307 11 H 2.150846 3.457463 4.708384 5.869754 6.123221 12 N 2.497693 3.336461 4.607210 5.624133 5.739279 13 C 3.067841 3.236619 4.384181 5.121599 5.034255 14 H 2.798650 2.699755 3.608834 4.342422 4.437237 15 H 4.058171 4.273764 5.329671 6.018508 5.906314 16 C 3.638407 3.384745 4.559055 4.976244 4.480589 17 H 4.336516 3.751841 4.684896 4.832663 4.174659 18 H 4.420662 4.360522 5.598398 6.016211 5.430711 19 C 3.787859 4.728423 6.039417 7.035720 7.045664 20 H 4.536052 5.400785 6.629440 7.598883 7.622947 21 H 4.351924 5.121315 6.496273 7.362696 7.172050 22 H 3.946553 5.139608 6.424476 7.539876 7.675078 23 C 3.208555 3.456734 4.604377 5.253019 5.027219 24 C 4.578813 4.467792 5.499945 5.811769 5.233903 25 C 4.760860 4.165208 5.009823 4.985457 4.127223 26 C 4.354823 3.633719 4.572773 4.542626 3.595362 27 H 5.209975 4.596644 5.576489 5.513630 4.478776 28 O 4.748786 3.613425 4.153412 3.720248 2.510119 29 O 5.601373 4.809173 5.377357 5.085175 4.117841 30 H 5.289997 5.182978 6.071616 6.326982 5.785911 31 H 5.144443 5.170387 6.321828 6.668119 6.019929 32 H 2.874071 2.937361 3.864456 4.510766 4.456309 33 H 3.626688 4.226425 5.368686 6.154943 6.054701 34 H 3.523574 3.984999 5.370405 6.083431 5.747456 35 O 5.743805 4.233643 3.664288 2.359722 1.361424 36 C 6.590310 5.137204 4.843920 3.657589 2.400188 37 H 6.744534 5.332230 5.231000 4.152629 2.797571 38 H 7.566088 6.090317 5.635533 4.343198 3.261216 39 H 6.420413 5.064411 4.929667 3.902624 2.659291 40 H 4.754411 3.417424 2.157496 1.085993 2.132643 41 H 2.862042 2.168968 1.087488 2.145465 3.434448 42 H 1.099277 2.138106 2.909260 4.178833 4.816280 43 H 1.096656 2.176307 2.928963 4.266030 4.974929 6 7 8 9 10 6 C 0.000000 7 C 1.389608 0.000000 8 C 2.360608 1.509670 0.000000 9 C 3.619643 2.486816 1.542880 0.000000 10 C 4.207226 2.833754 2.480914 1.563673 0.000000 11 H 5.197859 3.836272 3.437835 2.174181 1.096856 12 N 4.747844 3.459300 2.940802 2.508801 1.476654 13 C 4.036176 3.005720 2.539539 2.926750 2.453566 14 H 3.690292 2.734627 2.852443 3.437629 2.786449 15 H 4.941004 4.035825 3.492299 3.873322 3.380018 16 C 3.240191 2.520019 1.551363 2.504096 2.916377 17 H 3.049508 2.767652 2.186972 3.468178 3.886739 18 H 4.116086 3.459212 2.170251 2.749350 3.375840 19 C 5.936027 4.699302 3.828241 3.136610 2.458297 20 H 6.557926 5.385741 4.573218 4.122315 3.388152 21 H 5.934612 4.811465 3.650322 2.962823 2.862909 22 H 6.615060 5.301455 4.521286 3.515739 2.662799 23 C 3.982980 3.098763 2.559118 1.532743 2.621233 24 C 4.123902 3.699092 2.961335 2.519155 3.958456 25 C 3.029220 3.089212 2.584594 2.982876 4.405724 26 C 2.250167 2.309019 1.554480 2.660036 3.936546 27 H 3.154931 3.263886 2.227593 3.230213 4.557939 28 O 1.388533 2.290989 2.384848 3.764555 4.742204 29 O 3.329816 3.781656 3.621583 4.129235 5.469064 30 H 4.838500 4.531717 3.992633 3.489510 4.809070 31 H 4.787845 4.318760 3.239715 2.721050 4.219016 32 H 3.657779 2.841587 2.874254 2.182664 2.863815 33 H 5.054642 4.084321 3.504804 2.170384 2.898417 34 H 4.459424 3.430166 2.162191 1.099912 2.158543 35 O 2.473423 3.709461 4.831874 6.041420 6.507937 36 C 2.917218 4.295081 5.068826 6.338568 7.100370 37 H 2.952168 4.318840 4.864376 6.266300 7.077185 38 H 3.974499 5.341151 6.159700 7.412884 8.153155 39 H 2.877011 4.159377 4.794540 5.914523 6.833443 40 H 3.355877 3.802079 5.294990 6.116147 6.007381 41 H 3.869637 3.361790 4.732682 5.019486 4.373490 42 H 4.361336 3.155923 3.706477 3.041796 2.172208 43 H 4.534635 3.275935 3.822043 3.500679 2.153394 11 12 13 14 15 11 H 0.000000 12 N 2.067609 0.000000 13 C 3.361221 1.469784 0.000000 14 H 3.755199 2.090297 1.095973 0.000000 15 H 4.140944 2.089092 1.095489 1.756919 0.000000 16 C 3.892702 2.534189 1.541871 2.158122 2.180053 17 H 4.914613 3.456033 2.172119 2.426035 2.553241 18 H 4.168012 2.894965 2.186469 3.070023 2.479142 19 C 2.531456 1.457525 2.450107 3.339963 2.551445 20 H 3.523566 2.089743 2.678297 3.519454 2.317737 21 H 2.973871 2.177654 2.825967 3.862105 2.932135 22 H 2.263136 2.093047 3.385489 4.138827 3.566305 23 C 2.819069 3.896520 4.413828 4.776273 5.395572 24 C 4.258530 5.023257 5.246413 5.677812 6.157095 25 C 5.017090 5.303939 5.115495 5.385240 6.022926 26 C 4.785494 4.461613 3.926688 4.200270 4.745954 27 H 5.366505 4.846645 4.209155 4.659596 4.834387 28 O 5.707936 5.181715 4.374712 4.321676 5.160888 29 O 6.079016 6.415950 6.152194 6.296274 7.068406 30 H 4.970544 5.986107 6.291122 6.671078 7.224262 31 H 4.451981 5.066439 5.296721 5.913728 6.074939 32 H 3.122013 4.261967 4.725837 4.842995 5.785202 33 H 2.661494 4.184406 4.992943 5.435269 5.908169 34 H 2.490305 2.659126 3.137896 3.923083 3.862054 35 O 7.461152 7.040801 6.229683 5.633136 7.024536 36 C 8.049503 7.640014 6.778197 6.369276 7.537147 37 H 8.078399 7.436660 6.430255 6.100205 7.076870 38 H 9.092284 8.700226 7.820966 7.362068 8.556106 39 H 7.705335 7.531773 6.823226 6.535060 7.660241 40 H 6.822256 6.610854 6.107401 5.254228 6.957334 41 H 4.981887 5.032856 4.995025 4.161415 5.885454 42 H 2.309225 3.372217 4.122349 3.897537 5.108989 43 H 2.578201 2.535183 3.136674 2.697076 3.944552 16 17 18 19 20 16 C 0.000000 17 H 1.096775 0.000000 18 H 1.099320 1.767999 0.000000 19 C 3.244363 4.213335 3.093189 0.000000 20 H 3.668652 4.467350 3.481380 1.095664 0.000000 21 H 3.086144 4.075254 2.591438 1.106221 1.774784 22 H 4.202342 5.215807 4.074934 1.096010 1.769168 23 C 3.885755 4.719240 4.100054 4.454893 5.507518 24 C 4.291951 4.941911 4.310749 5.447327 6.447656 25 C 3.924936 4.256806 4.118176 5.957950 6.843254 26 C 2.578750 2.741175 2.876695 5.187529 5.915262 27 H 2.698634 2.748661 2.618407 5.330989 5.965453 28 O 3.147840 2.840195 3.729538 6.130890 6.744819 29 O 4.944360 5.102396 5.202786 7.146252 8.022040 30 H 5.372560 5.992188 5.400692 6.394968 7.427256 31 H 4.273834 4.971192 4.010840 5.210558 6.170439 32 H 4.318145 5.034653 4.764172 5.077934 6.100353 33 H 4.658616 5.591808 4.743732 4.494366 5.587971 34 H 2.638184 3.669179 2.424671 2.746156 3.728290 35 O 5.550390 5.069816 6.433260 8.316335 8.860230 36 C 5.806744 5.266946 6.513813 8.779928 9.351712 37 H 5.360050 4.680162 5.986465 8.492772 8.983056 38 H 6.875897 6.289699 7.580082 9.860186 10.417493 39 H 5.756726 5.384103 6.377747 8.604529 9.277848 40 H 6.022552 5.810837 7.072563 8.042567 8.571729 41 H 5.414204 5.600599 6.445208 6.456879 7.009402 42 H 4.581590 5.312302 5.288813 4.482801 5.318526 43 H 4.102228 4.732992 4.902561 3.822660 4.365838 21 22 23 24 25 21 H 0.000000 22 H 1.776488 0.000000 23 C 4.230316 4.577776 0.000000 24 C 4.957509 5.707184 1.545548 0.000000 25 C 5.510244 6.439884 2.508867 1.519427 0.000000 26 C 4.783557 5.884565 3.023312 2.595640 1.546391 27 H 4.746192 6.107103 3.724381 3.067656 2.167431 28 O 5.883005 6.892475 4.115510 3.784619 2.439143 29 O 6.720705 7.620527 3.472086 2.405609 1.213262 30 H 5.917816 6.542080 2.207795 1.093673 2.130348 31 H 4.528625 5.493468 2.169439 1.100815 2.150863 32 H 5.038385 5.175990 1.096649 2.168625 2.733745 33 H 4.278078 4.364362 1.097237 2.175400 3.459171 34 H 2.227241 3.145311 2.127318 2.744720 3.402570 35 O 8.380494 8.987588 6.151223 6.119026 4.838526 36 C 8.665735 9.499451 6.353817 5.967608 4.527463 37 H 8.315720 9.301983 6.484311 6.037569 4.548833 38 H 9.756093 10.577191 7.362763 6.932938 5.496030 39 H 8.413688 9.256673 5.712409 5.172726 3.748986 40 H 8.415410 8.519164 6.236803 6.773057 5.918103 41 H 7.046791 6.712587 5.256264 6.301546 5.961364 42 H 5.006420 4.413906 3.132143 4.583117 4.957406 43 H 4.611651 3.931622 4.253079 5.641737 5.803723 26 27 28 29 30 26 C 0.000000 27 H 1.096487 0.000000 28 O 1.447056 2.057342 0.000000 29 O 2.411096 2.952718 2.711844 0.000000 30 H 3.509879 3.978432 4.532714 2.519882 0.000000 31 H 2.875638 2.964441 4.240941 3.094815 1.776435 32 H 3.324951 4.233703 4.086804 3.431479 2.544566 33 H 4.055137 4.642459 5.204849 4.364716 2.519743 34 H 3.050254 3.262969 4.337853 4.609830 3.728523 35 O 4.406015 5.145581 3.090800 4.525803 6.562217 36 C 4.211219 4.749109 2.864701 3.991544 6.344965 37 H 3.943650 4.268629 2.550503 4.174235 6.545221 38 H 5.276081 5.767821 3.942533 4.823045 7.219333 39 H 3.768219 4.348749 2.652858 3.035765 5.431949 40 H 5.552267 6.508286 4.619674 5.873365 7.201944 41 H 5.603883 6.611362 5.239839 6.323583 6.807142 42 H 4.884591 5.805441 5.325224 5.699957 5.096189 43 H 5.254458 6.047545 5.547679 6.648058 6.371888 31 32 33 34 35 31 H 0.000000 32 H 3.071619 0.000000 33 H 2.524522 1.762516 0.000000 34 H 2.488090 3.055457 2.433476 0.000000 35 O 6.896183 5.580918 7.197488 6.915047 0.000000 36 C 6.650582 5.931300 7.425226 7.078183 1.431003 37 H 6.565459 6.228399 7.577444 6.886057 2.093957 38 H 7.633031 6.887569 8.418357 8.161012 2.016294 39 H 5.893186 5.302583 6.753063 6.633531 2.094643 40 H 7.671167 5.418952 7.105020 7.158052 2.521583 41 H 7.140621 4.450482 5.872623 6.071548 4.504128 42 H 5.259109 2.580097 3.345892 3.967993 6.128788 43 H 6.141689 3.955234 4.570791 4.279060 6.311259 36 37 38 39 40 36 C 0.000000 37 H 1.094761 0.000000 38 H 1.092100 1.788162 0.000000 39 H 1.094324 1.781157 1.793017 0.000000 40 H 3.921261 4.550729 4.359425 4.291246 0.000000 41 H 5.768761 6.220460 6.471175 5.875930 2.471900 42 H 6.977033 7.272932 7.906255 6.694110 4.964894 43 H 7.281529 7.402466 8.225270 7.236211 5.040719 41 42 43 41 H 0.000000 42 H 2.949245 0.000000 43 H 2.891253 1.753635 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604861 -1.483090 1.458871 2 6 0 0.178036 -1.535237 0.943258 3 6 0 -0.821908 -2.425425 1.372715 4 6 0 -2.132880 -2.293649 0.914876 5 6 0 -2.539938 -1.264423 0.039122 6 6 0 -1.534342 -0.395413 -0.392534 7 6 0 -0.225760 -0.567741 0.042122 8 6 0 0.645032 0.489171 -0.593300 9 6 0 1.753122 0.895050 0.400619 10 6 0 2.510975 -0.423806 0.763042 11 1 0 3.314112 -0.177519 1.468313 12 7 0 3.174627 -1.000964 -0.423113 13 6 0 2.242630 -1.247079 -1.532650 14 1 0 1.615499 -2.106489 -1.269444 15 1 0 2.827246 -1.543667 -2.410349 16 6 0 1.326089 -0.055752 -1.876245 17 1 0 0.567086 -0.371538 -2.602268 18 1 0 1.903631 0.755960 -2.341082 19 6 0 4.385236 -0.294294 -0.822392 20 1 0 4.893136 -0.869075 -1.604788 21 1 0 4.234830 0.731004 -1.209517 22 1 0 5.064752 -0.227361 0.034939 23 6 0 1.213696 1.698873 1.588975 24 6 0 0.422070 2.923860 1.077652 25 6 0 -0.781734 2.462194 0.273675 26 6 0 -0.473931 1.519742 -0.913072 27 1 0 -0.263304 2.123965 -1.803484 28 8 0 -1.648170 0.725657 -1.203872 29 8 0 -1.920660 2.774131 0.552147 30 1 0 0.063487 3.558729 1.892809 31 1 0 1.077938 3.530780 0.434786 32 1 0 0.558288 1.083931 2.217407 33 1 0 2.042376 2.034660 2.224952 34 1 0 2.471291 1.545476 -0.119944 35 8 0 -3.861212 -1.227495 -0.286984 36 6 0 -4.390542 -0.026691 -0.857641 37 1 0 -4.031101 0.119263 -1.881360 38 1 0 -5.473998 -0.163684 -0.863759 39 1 0 -4.124238 0.850391 -0.259848 40 1 0 -2.906082 -2.972189 1.262904 41 1 0 -0.586837 -3.214607 2.083042 42 1 0 1.578672 -1.264328 2.535842 43 1 0 2.106896 -2.453034 1.359749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4815335 0.2691510 0.2209811 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17417 -19.16481 -19.14548 -14.32437 -10.27785 Alpha occ. eigenvalues -- -10.25309 -10.24208 -10.23437 -10.22243 -10.22054 Alpha occ. eigenvalues -- -10.21005 -10.20793 -10.20652 -10.20035 -10.19995 Alpha occ. eigenvalues -- -10.19974 -10.18993 -10.18869 -10.18828 -10.18209 Alpha occ. eigenvalues -- -10.18151 -10.18014 -1.07101 -1.04796 -1.03770 Alpha occ. eigenvalues -- -0.92856 -0.86133 -0.83593 -0.79171 -0.78173 Alpha occ. eigenvalues -- -0.75059 -0.73659 -0.73289 -0.71051 -0.68278 Alpha occ. eigenvalues -- -0.66346 -0.64247 -0.62008 -0.60772 -0.59359 Alpha occ. eigenvalues -- -0.58461 -0.54634 -0.53090 -0.51277 -0.49299 Alpha occ. eigenvalues -- -0.48974 -0.48505 -0.47724 -0.46768 -0.45857 Alpha occ. eigenvalues -- -0.45278 -0.44887 -0.44675 -0.43904 -0.43194 Alpha occ. eigenvalues -- -0.42013 -0.41507 -0.41024 -0.40739 -0.40089 Alpha occ. eigenvalues -- -0.39281 -0.38343 -0.37816 -0.37389 -0.36835 Alpha occ. eigenvalues -- -0.36260 -0.35817 -0.35468 -0.34517 -0.34136 Alpha occ. eigenvalues -- -0.33636 -0.32841 -0.31729 -0.31139 -0.30263 Alpha occ. eigenvalues -- -0.29573 -0.24829 -0.22333 -0.20534 -0.19850 Alpha virt. eigenvalues -- -0.02669 0.00813 0.01745 0.06843 0.08693 Alpha virt. eigenvalues -- 0.09433 0.10346 0.11576 0.12055 0.12950 Alpha virt. eigenvalues -- 0.12998 0.13712 0.13968 0.14350 0.14667 Alpha virt. eigenvalues -- 0.15125 0.15524 0.15688 0.16178 0.16556 Alpha virt. eigenvalues -- 0.17309 0.17563 0.18406 0.18921 0.19335 Alpha virt. eigenvalues -- 0.19442 0.19980 0.20664 0.21531 0.21878 Alpha virt. eigenvalues -- 0.22279 0.23235 0.23610 0.23765 0.25011 Alpha virt. eigenvalues -- 0.26032 0.26508 0.27745 0.28573 0.29845 Alpha virt. eigenvalues -- 0.30357 0.31476 0.32531 0.33397 0.35607 Alpha virt. eigenvalues -- 0.37206 0.38315 0.38738 0.42643 0.48258 Alpha virt. eigenvalues -- 0.48798 0.50143 0.50389 0.51456 0.51980 Alpha virt. eigenvalues -- 0.52267 0.53140 0.54131 0.54792 0.55008 Alpha virt. eigenvalues -- 0.55661 0.56566 0.56917 0.57622 0.58416 Alpha virt. eigenvalues -- 0.59184 0.59804 0.60889 0.61236 0.61623 Alpha virt. eigenvalues -- 0.62248 0.63852 0.64561 0.65131 0.66027 Alpha virt. eigenvalues -- 0.66724 0.68332 0.68581 0.68675 0.70246 Alpha virt. eigenvalues -- 0.70779 0.72639 0.73588 0.74228 0.75225 Alpha virt. eigenvalues -- 0.75984 0.76557 0.76783 0.79123 0.80429 Alpha virt. eigenvalues -- 0.80849 0.81801 0.82066 0.83112 0.83773 Alpha virt. eigenvalues -- 0.83841 0.84809 0.85318 0.85416 0.85826 Alpha virt. eigenvalues -- 0.86598 0.87383 0.88220 0.88870 0.89593 Alpha virt. eigenvalues -- 0.90001 0.90725 0.91261 0.91618 0.92712 Alpha virt. eigenvalues -- 0.93362 0.94094 0.94173 0.95080 0.96361 Alpha virt. eigenvalues -- 0.96827 0.97132 0.97997 0.99163 1.00746 Alpha virt. eigenvalues -- 1.01608 1.02406 1.03224 1.04490 1.05943 Alpha virt. eigenvalues -- 1.07114 1.08043 1.09251 1.10900 1.12229 Alpha virt. eigenvalues -- 1.14057 1.15028 1.15787 1.18036 1.20183 Alpha virt. eigenvalues -- 1.21951 1.22639 1.23872 1.24340 1.25540 Alpha virt. eigenvalues -- 1.26608 1.28746 1.31419 1.33983 1.35849 Alpha virt. eigenvalues -- 1.37517 1.38184 1.40049 1.42770 1.43120 Alpha virt. eigenvalues -- 1.43772 1.45989 1.47798 1.47954 1.49865 Alpha virt. eigenvalues -- 1.52096 1.53167 1.53943 1.54925 1.57393 Alpha virt. eigenvalues -- 1.60107 1.61268 1.61780 1.64376 1.67813 Alpha virt. eigenvalues -- 1.68944 1.70415 1.71665 1.72713 1.74425 Alpha virt. eigenvalues -- 1.75854 1.76657 1.78322 1.79577 1.80843 Alpha virt. eigenvalues -- 1.81390 1.82097 1.82887 1.84535 1.85368 Alpha virt. eigenvalues -- 1.85493 1.86997 1.87223 1.88311 1.89999 Alpha virt. eigenvalues -- 1.90837 1.91380 1.92770 1.92887 1.94764 Alpha virt. eigenvalues -- 1.95941 1.96567 1.97162 1.97786 1.99598 Alpha virt. eigenvalues -- 1.99805 2.01988 2.02542 2.03370 2.03642 Alpha virt. eigenvalues -- 2.05493 2.05914 2.06685 2.07811 2.09187 Alpha virt. eigenvalues -- 2.10839 2.11648 2.12480 2.14026 2.16320 Alpha virt. eigenvalues -- 2.17431 2.18207 2.18975 2.21707 2.22802 Alpha virt. eigenvalues -- 2.23257 2.25598 2.26101 2.28257 2.28485 Alpha virt. eigenvalues -- 2.29428 2.30718 2.31255 2.32992 2.34126 Alpha virt. eigenvalues -- 2.35009 2.36601 2.37001 2.37899 2.40107 Alpha virt. eigenvalues -- 2.41980 2.42779 2.43585 2.44804 2.47417 Alpha virt. eigenvalues -- 2.49645 2.50033 2.52611 2.55469 2.56131 Alpha virt. eigenvalues -- 2.57547 2.58215 2.59755 2.62450 2.63657 Alpha virt. eigenvalues -- 2.65779 2.66519 2.67160 2.70075 2.71722 Alpha virt. eigenvalues -- 2.73314 2.75129 2.76188 2.79311 2.79750 Alpha virt. eigenvalues -- 2.82916 2.84117 2.85424 2.88007 2.90047 Alpha virt. eigenvalues -- 2.90961 2.94031 2.98204 3.00319 3.01209 Alpha virt. eigenvalues -- 3.03306 3.05881 3.10512 3.31461 3.46679 Alpha virt. eigenvalues -- 3.96228 4.04821 4.07677 4.11336 4.16529 Alpha virt. eigenvalues -- 4.20671 4.23795 4.26861 4.29534 4.32913 Alpha virt. eigenvalues -- 4.37112 4.38944 4.43847 4.44823 4.48709 Alpha virt. eigenvalues -- 4.58112 4.59883 4.67162 4.68133 4.74531 Alpha virt. eigenvalues -- 4.87322 5.05473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264904 0.329768 -0.075418 0.005849 -0.000034 0.010734 2 C 0.329768 4.792477 0.470529 -0.012402 -0.046303 -0.023040 3 C -0.075418 0.470529 5.055682 0.501558 -0.006066 -0.062696 4 C 0.005849 -0.012402 0.501558 5.001355 0.519477 -0.037183 5 C -0.000034 -0.046303 -0.006066 0.519477 4.720750 0.364704 6 C 0.010734 -0.023040 -0.062696 -0.037183 0.364704 4.978058 7 C -0.037144 0.532361 -0.001867 -0.051232 -0.015825 0.405470 8 C -0.038541 -0.062759 0.010913 -0.000203 0.009608 -0.067574 9 C -0.047434 -0.010196 0.000000 0.000031 -0.000323 0.005112 10 C 0.343309 -0.023105 0.003382 -0.000157 0.000022 0.000050 11 H -0.033580 0.003404 -0.000126 0.000002 0.000000 0.000010 12 N -0.063929 0.000216 0.000032 0.000000 0.000001 -0.000103 13 C -0.002540 0.000268 -0.000377 0.000014 -0.000006 -0.000493 14 H 0.004787 0.003649 0.000432 -0.000019 -0.000071 0.000374 15 H -0.000106 0.000070 0.000003 0.000000 -0.000001 0.000001 16 C -0.000689 -0.004242 -0.000044 -0.000003 0.000185 -0.002352 17 H -0.000033 -0.000327 0.000043 -0.000035 -0.000041 0.003663 18 H 0.000057 -0.000019 0.000002 0.000000 0.000000 -0.000007 19 C 0.005863 -0.000179 0.000003 0.000000 0.000000 0.000005 20 H -0.000142 0.000006 0.000000 0.000000 0.000000 0.000000 21 H -0.000273 -0.000024 0.000000 0.000000 0.000000 0.000000 22 H 0.000337 0.000011 0.000000 0.000000 0.000000 0.000000 23 C -0.001411 -0.003228 -0.000187 0.000012 0.000015 0.000397 24 C -0.000079 0.000182 0.000016 0.000000 -0.000038 -0.000084 25 C -0.000099 -0.000453 0.000004 -0.000075 0.000883 0.010158 26 C 0.000352 0.009112 -0.000358 -0.000071 0.002403 -0.075446 27 H 0.000000 -0.000133 0.000003 0.000006 -0.000173 0.004695 28 O -0.000101 0.006785 -0.000072 0.003081 -0.061801 0.213176 29 O 0.000001 -0.000046 0.000003 -0.000005 0.000083 0.004695 30 H 0.000005 -0.000006 0.000000 0.000000 0.000001 -0.000009 31 H 0.000012 -0.000011 0.000000 0.000000 0.000000 -0.000008 32 H 0.004267 0.002112 -0.000145 -0.000011 -0.000058 -0.000266 33 H -0.000419 0.000127 0.000002 0.000000 0.000000 0.000011 34 H 0.005113 -0.000039 0.000003 0.000000 0.000003 -0.000142 35 O 0.000001 0.000261 0.003073 -0.057929 0.264576 -0.054502 36 C 0.000000 -0.000013 -0.000108 0.003771 -0.034655 -0.008707 37 H 0.000000 -0.000001 0.000008 -0.000062 -0.003972 0.003318 38 H 0.000000 0.000000 0.000002 -0.000197 0.002177 0.000112 39 H 0.000000 -0.000027 0.000000 0.000420 -0.001937 0.004278 40 H -0.000135 0.003990 -0.039427 0.344732 -0.035982 0.007609 41 H -0.005915 -0.045906 0.356634 -0.041347 0.004413 0.000466 42 H 0.348477 -0.031068 -0.002642 0.000060 0.000039 -0.000234 43 H 0.347167 -0.027680 -0.001004 -0.000012 0.000013 -0.000204 7 8 9 10 11 12 1 C -0.037144 -0.038541 -0.047434 0.343309 -0.033580 -0.063929 2 C 0.532361 -0.062759 -0.010196 -0.023105 0.003404 0.000216 3 C -0.001867 0.010913 0.000000 0.003382 -0.000126 0.000032 4 C -0.051232 -0.000203 0.000031 -0.000157 0.000002 0.000000 5 C -0.015825 0.009608 -0.000323 0.000022 0.000000 0.000001 6 C 0.405470 -0.067574 0.005112 0.000050 0.000010 -0.000103 7 C 5.095645 0.293577 -0.045689 -0.017749 0.000624 -0.004123 8 C 0.293577 5.183984 0.350458 -0.011363 0.004491 -0.011603 9 C -0.045689 0.350458 5.131253 0.326516 -0.050780 -0.054313 10 C -0.017749 -0.011363 0.326516 4.915816 0.369186 0.337644 11 H 0.000624 0.004491 -0.050780 0.369186 0.631387 -0.043748 12 N -0.004123 -0.011603 -0.054313 0.337644 -0.043748 6.810817 13 C -0.005777 -0.032531 -0.019791 -0.049974 0.006368 0.334319 14 H 0.006025 -0.009016 -0.000852 -0.003980 -0.000041 -0.044193 15 H 0.000197 0.004060 0.000010 0.005787 -0.000205 -0.036520 16 C -0.064463 0.359918 -0.042380 -0.015393 -0.000147 -0.057777 17 H -0.008295 -0.030988 0.005348 0.000151 0.000022 0.003942 18 H 0.006434 -0.036334 -0.005521 -0.000565 -0.000046 -0.001370 19 C 0.000125 -0.001672 -0.003622 -0.053909 -0.007784 0.327663 20 H -0.000001 -0.000011 -0.000112 0.004938 0.000205 -0.039494 21 H 0.000020 0.000875 0.003840 -0.004962 -0.001049 -0.049082 22 H -0.000007 0.000042 -0.001234 -0.003705 0.007831 -0.040169 23 C -0.004888 -0.043903 0.344866 -0.027661 -0.002932 0.003782 24 C -0.003783 0.006856 -0.039785 0.003488 -0.000063 -0.000114 25 C -0.008088 -0.021976 -0.011473 0.000165 0.000003 -0.000006 26 C -0.037535 0.286383 -0.039203 0.003385 -0.000139 -0.000014 27 H 0.006503 -0.034650 0.001913 -0.000124 0.000003 0.000008 28 O -0.056712 -0.047997 0.002523 -0.000044 0.000001 -0.000001 29 O -0.000992 0.001927 0.000292 0.000000 0.000000 0.000000 30 H -0.000021 0.000043 0.003673 -0.000077 0.000000 0.000001 31 H 0.000316 -0.003627 -0.003372 -0.000016 -0.000006 -0.000003 32 H 0.008501 -0.011022 -0.032684 -0.006765 -0.000330 0.000017 33 H 0.000047 0.005159 -0.029630 -0.002672 0.004279 0.000015 34 H 0.006978 -0.048327 0.365772 -0.042860 -0.003773 -0.005416 35 O 0.004776 -0.000086 0.000000 0.000000 0.000000 0.000000 36 C 0.000304 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000138 0.000030 0.000000 0.000000 0.000000 0.000000 38 H 0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000373 0.000051 0.000000 0.000000 0.000000 0.000000 40 H 0.000304 0.000005 0.000000 0.000001 0.000000 0.000000 41 H 0.004977 -0.000176 0.000005 0.000068 -0.000002 -0.000002 42 H -0.002091 0.000837 -0.000838 -0.026551 -0.006168 0.004021 43 H -0.000345 0.000439 0.005537 -0.031070 -0.000799 0.005283 13 14 15 16 17 18 1 C -0.002540 0.004787 -0.000106 -0.000689 -0.000033 0.000057 2 C 0.000268 0.003649 0.000070 -0.004242 -0.000327 -0.000019 3 C -0.000377 0.000432 0.000003 -0.000044 0.000043 0.000002 4 C 0.000014 -0.000019 0.000000 -0.000003 -0.000035 0.000000 5 C -0.000006 -0.000071 -0.000001 0.000185 -0.000041 0.000000 6 C -0.000493 0.000374 0.000001 -0.002352 0.003663 -0.000007 7 C -0.005777 0.006025 0.000197 -0.064463 -0.008295 0.006434 8 C -0.032531 -0.009016 0.004060 0.359918 -0.030988 -0.036334 9 C -0.019791 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-0.000071 0.000006 0.003081 -0.000005 0.000000 5 C 0.000883 0.002403 -0.000173 -0.061801 0.000083 0.000001 6 C 0.010158 -0.075446 0.004695 0.213176 0.004695 -0.000009 7 C -0.008088 -0.037535 0.006503 -0.056712 -0.000992 -0.000021 8 C -0.021976 0.286383 -0.034650 -0.047997 0.001927 0.000043 9 C -0.011473 -0.039203 0.001913 0.002523 0.000292 0.003673 10 C 0.000165 0.003385 -0.000124 -0.000044 0.000000 -0.000077 11 H 0.000003 -0.000139 0.000003 0.000001 0.000000 0.000000 12 N -0.000006 -0.000014 0.000008 -0.000001 0.000000 0.000001 13 C -0.000093 0.003520 0.000135 -0.000059 0.000000 0.000000 14 H -0.000001 0.000006 0.000008 0.000009 0.000000 0.000000 15 H 0.000001 -0.000095 -0.000009 0.000001 0.000000 0.000000 16 C 0.003998 -0.033828 -0.006891 0.000011 -0.000061 0.000015 17 H 0.000279 -0.006592 0.000273 0.004429 0.000000 0.000000 18 H -0.000156 -0.005126 0.003504 -0.000082 0.000000 -0.000001 19 C 0.000000 -0.000031 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 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-0.001304 0.000000 37 H -0.000001 0.000256 -0.000025 0.002977 -0.000008 0.000000 38 H 0.000000 -0.000011 0.000000 0.000372 0.000007 0.000000 39 H 0.000267 -0.000905 0.000022 0.000000 0.006072 -0.000001 40 H 0.000000 0.000005 0.000000 -0.000042 0.000000 0.000000 41 H 0.000001 0.000003 0.000000 0.000002 0.000000 0.000000 42 H -0.000002 0.000013 0.000000 0.000001 0.000000 0.000000 43 H 0.000001 0.000008 0.000000 0.000001 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000012 0.004267 -0.000419 0.005113 0.000001 0.000000 2 C -0.000011 0.002112 0.000127 -0.000039 0.000261 -0.000013 3 C 0.000000 -0.000145 0.000002 0.000003 0.003073 -0.000108 4 C 0.000000 -0.000011 0.000000 0.000000 -0.057929 0.003771 5 C 0.000000 -0.000058 0.000000 0.000003 0.264576 -0.034655 6 C -0.000008 -0.000266 0.000011 -0.000142 -0.054502 -0.008707 7 C 0.000316 0.008501 0.000047 0.006978 0.004776 0.000304 8 C -0.003627 -0.011022 0.005159 -0.048327 -0.000086 0.000000 9 C -0.003372 -0.032684 -0.029630 0.365772 0.000000 0.000000 10 C -0.000016 -0.006765 -0.002672 -0.042860 0.000000 0.000000 11 H -0.000006 -0.000330 0.004279 -0.003773 0.000000 0.000000 12 N -0.000003 0.000017 0.000015 -0.005416 0.000000 0.000000 13 C -0.000001 -0.000016 -0.000002 -0.000880 0.000000 0.000000 14 H 0.000000 -0.000002 0.000000 0.000014 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000132 0.000000 0.000000 16 C -0.000110 0.000107 -0.000138 -0.005770 0.000001 -0.000001 17 H 0.000002 0.000004 0.000003 0.000057 0.000001 -0.000002 18 H 0.000026 -0.000004 -0.000006 0.004651 0.000000 0.000000 19 C -0.000004 0.000000 -0.000001 0.002614 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000155 0.000000 0.000000 21 H -0.000002 -0.000002 -0.000008 0.004314 0.000000 0.000000 22 H 0.000000 0.000001 0.000004 0.000198 0.000000 0.000000 23 C -0.037695 0.372214 0.363258 -0.048108 0.000000 0.000000 24 C 0.345471 -0.042455 -0.028796 -0.004296 0.000000 -0.000006 25 C -0.029204 -0.002536 0.003451 -0.000802 0.000000 -0.000089 26 C 0.005748 0.000960 -0.000246 -0.001126 -0.000088 0.000434 27 H 0.000546 0.000024 0.000010 0.000850 -0.000001 0.000000 28 O -0.000005 -0.000056 0.000001 -0.000051 -0.001689 -0.000910 29 O 0.001776 0.000710 -0.000051 -0.000005 0.000009 -0.001304 30 H -0.027289 -0.001702 -0.003107 -0.000050 0.000000 0.000000 31 H 0.587783 0.005600 -0.004749 0.006908 0.000000 0.000000 32 H 0.005600 0.569739 -0.034978 0.006013 0.000000 0.000000 33 H -0.004749 -0.034978 0.589177 -0.005102 0.000000 0.000000 34 H 0.006908 0.006013 -0.005102 0.641936 0.000000 0.000000 35 O 0.000000 0.000000 0.000000 0.000000 8.231504 0.234618 36 C 0.000000 0.000000 0.000000 0.000000 0.234618 4.918869 37 H 0.000000 0.000000 0.000000 0.000000 -0.034151 0.369385 38 H 0.000000 0.000000 0.000000 0.000000 -0.033154 0.374762 39 H 0.000000 -0.000002 0.000000 0.000000 -0.031496 0.363647 40 H 0.000000 0.000000 0.000000 0.000000 0.000270 -0.000235 41 H 0.000000 -0.000009 0.000000 0.000000 -0.000049 0.000003 42 H 0.000000 -0.000065 -0.000004 -0.000114 0.000000 0.000000 43 H 0.000000 0.000019 -0.000006 -0.000101 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 -0.000135 -0.005915 0.348477 2 C -0.000001 0.000000 -0.000027 0.003990 -0.045906 -0.031068 3 C 0.000008 0.000002 0.000000 -0.039427 0.356634 -0.002642 4 C -0.000062 -0.000197 0.000420 0.344732 -0.041347 0.000060 5 C -0.003972 0.002177 -0.001937 -0.035982 0.004413 0.000039 6 C 0.003318 0.000112 0.004278 0.007609 0.000466 -0.000234 7 C -0.000138 0.000019 -0.000373 0.000304 0.004977 -0.002091 8 C 0.000030 0.000000 0.000051 0.000005 -0.000176 0.000837 9 C 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000838 10 C 0.000000 0.000000 0.000000 0.000001 0.000068 -0.026551 11 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.006168 12 N 0.000000 0.000000 0.000000 0.000000 -0.000002 0.004021 13 C 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000001 14 H 0.000000 0.000000 0.000000 0.000001 -0.000013 0.000089 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 16 C 0.000000 0.000000 -0.000001 0.000000 0.000002 -0.000084 17 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000001 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000193 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000032 23 C 0.000000 0.000000 -0.000001 0.000000 -0.000002 0.001913 24 C 0.000000 0.000000 0.000040 0.000000 0.000000 0.000019 25 C -0.000001 0.000000 0.000267 0.000000 0.000001 -0.000002 26 C 0.000256 -0.000011 -0.000905 0.000005 0.000003 0.000013 27 H -0.000025 0.000000 0.000022 0.000000 0.000000 0.000000 28 O 0.002977 0.000372 0.000000 -0.000042 0.000002 0.000001 29 O -0.000008 0.000007 0.006072 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000002 0.000000 -0.000009 -0.000065 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000114 35 O -0.034151 -0.033154 -0.031496 0.000270 -0.000049 0.000000 36 C 0.369385 0.374762 0.363647 -0.000235 0.000003 0.000000 37 H 0.576791 -0.034488 -0.039990 0.000025 0.000000 0.000000 38 H -0.034488 0.563727 -0.028826 -0.000032 0.000000 0.000000 39 H -0.039990 -0.028826 0.547894 0.000034 0.000000 0.000000 40 H 0.000025 -0.000032 0.000034 0.587790 -0.006116 0.000000 41 H 0.000000 0.000000 0.000000 -0.006116 0.608223 0.001364 42 H 0.000000 0.000000 0.000000 0.000000 0.001364 0.594068 43 H 0.000000 0.000000 0.000000 -0.000001 0.002043 -0.032914 43 1 C 0.347167 2 C -0.027680 3 C -0.001004 4 C -0.000012 5 C 0.000013 6 C -0.000204 7 C -0.000345 8 C 0.000439 9 C 0.005537 10 C -0.031070 11 H -0.000799 12 N 0.005283 13 C 0.000197 14 H -0.001416 15 H -0.000135 16 C 0.000499 17 H -0.000018 18 H -0.000009 19 C 0.000175 20 H -0.000051 21 H 0.000052 22 H -0.000070 23 C -0.000056 24 C 0.000000 25 C 0.000001 26 C 0.000008 27 H 0.000000 28 O 0.000001 29 O 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000019 33 H -0.000006 34 H -0.000101 35 O 0.000000 36 C 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H -0.000001 41 H 0.002043 42 H -0.032914 43 H 0.567489 Mulliken charges: 1 1 C -0.362982 2 C 0.135881 3 C -0.211788 4 C -0.179425 5 C 0.317931 6 C 0.315959 7 C -0.006063 8 C -0.005296 9 C -0.107914 10 C 0.008795 11 H 0.123902 12 N -0.375784 13 C -0.155510 14 H 0.161401 15 H 0.139856 16 C -0.277771 17 H 0.151288 18 H 0.130648 19 C -0.302978 20 H 0.152078 21 H 0.119909 22 H 0.148572 23 C -0.288771 24 C -0.350397 25 C 0.453448 26 C 0.001643 27 H 0.160517 28 O -0.542813 29 O -0.432362 30 H 0.168809 31 H 0.151915 32 H 0.162817 33 H 0.144371 34 H 0.121826 35 O -0.525945 36 C -0.219761 37 H 0.160044 38 H 0.155532 39 H 0.180836 40 H 0.137203 41 H 0.121336 42 H 0.152077 43 H 0.166967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043938 2 C 0.135881 3 C -0.090452 4 C -0.042221 5 C 0.317931 6 C 0.315959 7 C -0.006063 8 C -0.005296 9 C 0.013911 10 C 0.132697 12 N -0.375784 13 C 0.145747 16 C 0.004165 19 C 0.117582 23 C 0.018417 24 C -0.029673 25 C 0.453448 26 C 0.162160 28 O -0.542813 29 O -0.432362 35 O -0.525945 36 C 0.276650 Electronic spatial extent (au): = 5508.0496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7092 Y= 1.0477 Z= -0.3223 Tot= 3.8677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.5986 YY= -130.7587 ZZ= -124.3442 XY= 6.2169 XZ= 1.9678 YZ= -3.1865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3648 YY= -2.5249 ZZ= 3.8896 XY= 6.2169 XZ= 1.9678 YZ= -3.1865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.1829 YYY= 7.7320 ZZZ= -6.1296 XYY= 13.3647 XXY= 11.2141 XXZ= -14.2557 XZZ= 2.0837 YZZ= 0.7959 YYZ= 1.6256 XYZ= 9.9376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4008.0325 YYYY= -2021.6919 ZZZZ= -1024.0668 XXXY= -27.1443 XXXZ= 52.1530 YYYX= 59.5658 YYYZ= -39.1833 ZZZX= 10.4199 ZZZY= 9.6991 XXYY= -1124.4902 XXZZ= -843.7135 YYZZ= -481.3448 XXYZ= -9.1897 YYXZ= 0.9412 ZZXY= -7.6246 N-N= 1.981020476131D+03 E-N=-6.238536869817D+03 KE= 9.698951416714D+02 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C18H21N1O3\BESSELMAN\10-Oct -2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C18H21O3N oxyco done\\0,1\C,0.0371213094,0.1420208314,-0.1077653919\C,0.0932801949,-0. 0770567741,1.3933197085\C,1.2617171103,-0.2025977684,2.1651691534\C,1. 1883384936,-0.2743459661,3.5562463629\C,-0.0292037116,-0.1938978822,4. 2655195002\C,-1.1844395097,-0.0846487956,3.4869178525\C,-1.0944015471, -0.0563543242,2.1005184852\C,-2.4848073837,0.0433872024,1.520926828\C, -2.4358109628,0.8936528597,0.2344096606\C,-1.4006998705,0.1935548597,- 0.7055263228\H,-1.3385974949,0.7672189786,-1.6383421038\N,-1.856765504 8,-1.157545156,-1.0889853922\C,-2.1384875111,-2.0134338113,0.072199857 9\H,-1.183570914,-2.2940070899,0.5310782886\H,-2.595851373,-2.94067727 35,-0.2899239552\C,-3.0289600586,-1.360887161,1.1485858974\H,-3.062126 7005,-2.0016207439,2.0381224299\H,-4.0610188137,-1.2544198386,0.785235 0645\C,-2.9184310616,-1.1590620454,-2.0876065068\H,-3.0901521794,-2.18 71494183,-2.4252849983\H,-3.891467228,-0.7539330851,-1.7517541683\H,-2 .5987321073,-0.5728269028,-2.9567209301\C,-2.1776565442,2.3776531996,0 .5179587837\C,-3.2264084337,2.910359763,1.5204857364\C,-3.0936679847,2 .1778823616,2.8450664864\C,-3.192337444,0.6363922102,2.7715883553\H,-4 .2453921459,0.3417908477,2.8526418685\O,-2.5000602109,0.0631191785,3.9 056441295\O,-2.8876984594,2.747100153,3.8965279258\H,-3.1146493695,3.9 814236689,1.7114091026\H,-4.2332606369,2.7395752814,1.1095429895\H,-1. 1738139874,2.5323985298,0.9314730167\H,-2.2315272079,2.9549512768,-0.4 135746115\H,-3.414384342,0.8335516309,-0.2641772948\O,0.0523992894,-0. 2285297428,5.6240541501\C,-1.0765759732,0.2078720113,6.3874274976\H,-1 .9032050333,-0.5066218012,6.3189866529\H,-0.7227102376,0.2639213364,7. 4190858197\H,-1.427841819,1.189493633,6.0548958215\H,2.0943357433,-0.3 531574148,4.1498269016\H,2.2374085765,-0.2247605165,1.6854135807\H,0.5 446429379,1.0887688206,-0.3412172035\H,0.5854506251,-0.6367351613,-0.6 513911169\\Version=EM64L-G09RevD.01\State=1-A\HF=-978.9496984\RMSD=4.7 07e-09\RMSF=8.733e-06\Dipole=-0.7308769,-0.0265876,-1.3344071\Quadrupo le=3.3941378,-2.677823,-0.7163148,1.9651784,1.3033302,-4.5179875\PG=C0 1 [X(C18H21N1O3)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 5 hours 52 minutes 41.3 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 09:25:44 2017. 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-13362/179484/Gau-30098.chk" ------------------- C18H21O3N oxycodone ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0371213094,0.1420208314,-0.1077653919 C,0,0.0932801949,-0.0770567741,1.3933197085 C,0,1.2617171103,-0.2025977684,2.1651691534 C,0,1.1883384936,-0.2743459661,3.5562463629 C,0,-0.0292037116,-0.1938978822,4.2655195002 C,0,-1.1844395097,-0.0846487956,3.4869178525 C,0,-1.0944015471,-0.0563543242,2.1005184852 C,0,-2.4848073837,0.0433872024,1.520926828 C,0,-2.4358109628,0.8936528597,0.2344096606 C,0,-1.4006998705,0.1935548597,-0.7055263228 H,0,-1.3385974949,0.7672189786,-1.6383421038 N,0,-1.8567655048,-1.157545156,-1.0889853922 C,0,-2.1384875111,-2.0134338113,0.0721998579 H,0,-1.183570914,-2.2940070899,0.5310782886 H,0,-2.595851373,-2.9406772735,-0.2899239552 C,0,-3.0289600586,-1.360887161,1.1485858974 H,0,-3.0621267005,-2.0016207439,2.0381224299 H,0,-4.0610188137,-1.2544198386,0.7852350645 C,0,-2.9184310616,-1.1590620454,-2.0876065068 H,0,-3.0901521794,-2.1871494183,-2.4252849983 H,0,-3.891467228,-0.7539330851,-1.7517541683 H,0,-2.5987321073,-0.5728269028,-2.9567209301 C,0,-2.1776565442,2.3776531996,0.5179587837 C,0,-3.2264084337,2.910359763,1.5204857364 C,0,-3.0936679847,2.1778823616,2.8450664864 C,0,-3.192337444,0.6363922102,2.7715883553 H,0,-4.2453921459,0.3417908477,2.8526418685 O,0,-2.5000602109,0.0631191785,3.9056441295 O,0,-2.8876984594,2.747100153,3.8965279258 H,0,-3.1146493695,3.9814236689,1.7114091026 H,0,-4.2332606369,2.7395752814,1.1095429895 H,0,-1.1738139874,2.5323985298,0.9314730167 H,0,-2.2315272079,2.9549512768,-0.4135746115 H,0,-3.414384342,0.8335516309,-0.2641772948 O,0,0.0523992894,-0.2285297428,5.6240541501 C,0,-1.0765759732,0.2078720113,6.3874274976 H,0,-1.9032050333,-0.5066218012,6.3189866529 H,0,-0.7227102376,0.2639213364,7.4190858197 H,0,-1.427841819,1.189493633,6.0548958215 H,0,2.0943357433,-0.3531574148,4.1498269016 H,0,2.2374085765,-0.2247605165,1.6854135807 H,0,0.5446429379,1.0887688206,-0.3412172035 H,0,0.5854506251,-0.6367351613,-0.6513911169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.558 calculate D2E/DX2 analytically ! ! R3 R(1,42) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,43) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.406 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3824 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3949 calculate D2E/DX2 analytically ! ! R8 R(3,41) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4114 calculate D2E/DX2 analytically ! ! R10 R(4,40) 1.086 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3974 calculate D2E/DX2 analytically ! ! R12 R(5,35) 1.3614 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3896 calculate D2E/DX2 analytically ! ! R14 R(6,28) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5097 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5429 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.5514 calculate D2E/DX2 analytically ! ! R18 R(8,26) 1.5545 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5637 calculate D2E/DX2 analytically ! ! R20 R(9,23) 1.5327 calculate D2E/DX2 analytically ! ! R21 R(9,34) 1.0999 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0969 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.4767 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.4698 calculate D2E/DX2 analytically ! ! R25 R(12,19) 1.4575 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.096 calculate D2E/DX2 analytically ! ! R27 R(13,15) 1.0955 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.5419 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.0968 calculate D2E/DX2 analytically ! ! R30 R(16,18) 1.0993 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.0957 calculate D2E/DX2 analytically ! ! R32 R(19,21) 1.1062 calculate D2E/DX2 analytically ! ! R33 R(19,22) 1.096 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.5455 calculate D2E/DX2 analytically ! ! R35 R(23,32) 1.0966 calculate D2E/DX2 analytically ! ! R36 R(23,33) 1.0972 calculate D2E/DX2 analytically ! ! R37 R(24,25) 1.5194 calculate D2E/DX2 analytically ! ! R38 R(24,30) 1.0937 calculate D2E/DX2 analytically ! ! R39 R(24,31) 1.1008 calculate D2E/DX2 analytically ! ! R40 R(25,26) 1.5464 calculate D2E/DX2 analytically ! ! R41 R(25,29) 1.2133 calculate D2E/DX2 analytically ! ! R42 R(26,27) 1.0965 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.4471 calculate D2E/DX2 analytically ! ! R44 R(35,36) 1.431 calculate D2E/DX2 analytically ! ! R45 R(36,37) 1.0948 calculate D2E/DX2 analytically ! ! R46 R(36,38) 1.0921 calculate D2E/DX2 analytically ! ! R47 R(36,39) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 114.7279 calculate D2E/DX2 analytically ! ! A2 A(2,1,42) 108.4944 calculate D2E/DX2 analytically ! ! A3 A(2,1,43) 111.6663 calculate D2E/DX2 analytically ! ! A4 A(10,1,42) 108.4279 calculate D2E/DX2 analytically ! ! A5 A(10,1,43) 107.1416 calculate D2E/DX2 analytically ! ! A6 A(42,1,43) 105.99 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.9078 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.158 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 115.7519 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.555 calculate D2E/DX2 analytically ! ! A11 A(2,3,41) 120.348 calculate D2E/DX2 analytically ! ! A12 A(4,3,41) 119.0855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.9313 calculate D2E/DX2 analytically ! ! A14 A(3,4,40) 120.3276 calculate D2E/DX2 analytically ! ! A15 A(5,4,40) 116.6889 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.9523 calculate D2E/DX2 analytically ! ! A17 A(4,5,35) 116.6359 calculate D2E/DX2 analytically ! ! A18 A(6,5,35) 127.4117 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2596 calculate D2E/DX2 analytically ! ! A20 A(5,6,28) 128.5788 calculate D2E/DX2 analytically ! ! A21 A(7,6,28) 111.1056 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 124.4535 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 126.5726 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 108.9476 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 109.1044 calculate D2E/DX2 analytically ! ! A26 A(7,8,16) 110.8172 calculate D2E/DX2 analytically ! ! A27 A(7,8,26) 97.7886 calculate D2E/DX2 analytically ! ! A28 A(9,8,16) 108.0501 calculate D2E/DX2 analytically ! ! A29 A(9,8,26) 118.3654 calculate D2E/DX2 analytically ! ! A30 A(16,8,26) 112.2571 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 105.9926 calculate D2E/DX2 analytically ! ! A32 A(8,9,23) 112.6225 calculate D2E/DX2 analytically ! ! A33 A(8,9,34) 108.6395 calculate D2E/DX2 analytically ! ! A34 A(10,9,23) 115.6706 calculate D2E/DX2 analytically ! ! A35 A(10,9,34) 106.9779 calculate D2E/DX2 analytically ! ! A36 A(23,9,34) 106.655 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 113.2721 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 106.9384 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 110.7566 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 108.3321 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 111.1803 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 105.9728 calculate D2E/DX2 analytically ! ! A43 A(10,12,13) 112.7587 calculate D2E/DX2 analytically ! ! A44 A(10,12,19) 113.8185 calculate D2E/DX2 analytically ! ! A45 A(13,12,19) 113.6451 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 108.2314 calculate D2E/DX2 analytically ! ! A47 A(12,13,15) 108.1653 calculate D2E/DX2 analytically ! ! A48 A(12,13,16) 114.5683 calculate D2E/DX2 analytically ! ! A49 A(14,13,15) 106.5876 calculate D2E/DX2 analytically ! ! A50 A(14,13,16) 108.6176 calculate D2E/DX2 analytically ! ! A51 A(15,13,16) 110.357 calculate D2E/DX2 analytically ! ! A52 A(8,16,13) 110.3693 calculate D2E/DX2 analytically ! ! A53 A(8,16,17) 110.167 calculate D2E/DX2 analytically ! ! A54 A(8,16,18) 108.721 calculate D2E/DX2 analytically ! ! A55 A(13,16,17) 109.6587 calculate D2E/DX2 analytically ! ! A56 A(13,16,18) 110.6366 calculate D2E/DX2 analytically ! ! A57 A(17,16,18) 107.233 calculate D2E/DX2 analytically ! ! A58 A(12,19,20) 109.0442 calculate D2E/DX2 analytically ! ! A59 A(12,19,21) 115.6143 calculate D2E/DX2 analytically ! ! A60 A(12,19,22) 109.2859 calculate D2E/DX2 analytically ! ! A61 A(20,19,21) 107.4186 calculate D2E/DX2 analytically ! ! A62 A(20,19,22) 107.6508 calculate D2E/DX2 analytically ! ! A63 A(21,19,22) 107.544 calculate D2E/DX2 analytically ! ! A64 A(9,23,24) 109.8416 calculate D2E/DX2 analytically ! ! A65 A(9,23,32) 111.1339 calculate D2E/DX2 analytically ! ! A66 A(9,23,33) 110.1257 calculate D2E/DX2 analytically ! ! A67 A(24,23,32) 109.1422 calculate D2E/DX2 analytically ! ! A68 A(24,23,33) 109.6355 calculate D2E/DX2 analytically ! ! A69 A(32,23,33) 106.9074 calculate D2E/DX2 analytically ! ! A70 A(23,24,25) 109.879 calculate D2E/DX2 analytically ! ! A71 A(23,24,30) 112.4231 calculate D2E/DX2 analytically ! ! A72 A(23,24,31) 108.9669 calculate D2E/DX2 analytically ! ! A73 A(25,24,30) 108.1194 calculate D2E/DX2 analytically ! ! A74 A(25,24,31) 109.3022 calculate D2E/DX2 analytically ! ! A75 A(30,24,31) 108.0936 calculate D2E/DX2 analytically ! ! A76 A(24,25,26) 115.6931 calculate D2E/DX2 analytically ! ! A77 A(24,25,29) 122.9676 calculate D2E/DX2 analytically ! ! A78 A(26,25,29) 121.3113 calculate D2E/DX2 analytically ! ! A79 A(8,26,25) 112.9209 calculate D2E/DX2 analytically ! ! A80 A(8,26,27) 113.2101 calculate D2E/DX2 analytically ! ! A81 A(8,26,28) 105.1679 calculate D2E/DX2 analytically ! ! A82 A(25,26,27) 109.0015 calculate D2E/DX2 analytically ! ! A83 A(25,26,28) 109.0956 calculate D2E/DX2 analytically ! ! A84 A(27,26,28) 107.1624 calculate D2E/DX2 analytically ! ! A85 A(6,28,26) 105.0173 calculate D2E/DX2 analytically ! ! A86 A(5,35,36) 118.5076 calculate D2E/DX2 analytically ! ! A87 A(35,36,37) 111.3047 calculate D2E/DX2 analytically ! ! A88 A(35,36,38) 105.3044 calculate D2E/DX2 analytically ! ! A89 A(35,36,39) 111.3888 calculate D2E/DX2 analytically ! ! A90 A(37,36,38) 109.7073 calculate D2E/DX2 analytically ! ! A91 A(37,36,39) 108.9089 calculate D2E/DX2 analytically ! ! A92 A(38,36,39) 110.1832 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 177.9274 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -7.2045 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) -60.672 calculate D2E/DX2 analytically ! ! D4 D(42,1,2,7) 114.1961 calculate D2E/DX2 analytically ! ! D5 D(43,1,2,3) 55.7791 calculate D2E/DX2 analytically ! ! D6 D(43,1,2,7) -129.3529 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 36.5199 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 155.7879 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -89.1846 calculate D2E/DX2 analytically ! ! D10 D(42,1,10,9) -84.917 calculate D2E/DX2 analytically ! ! D11 D(42,1,10,11) 34.3509 calculate D2E/DX2 analytically ! ! D12 D(42,1,10,12) 149.3784 calculate D2E/DX2 analytically ! ! D13 D(43,1,10,9) 161.09 calculate D2E/DX2 analytically ! ! D14 D(43,1,10,11) -79.6421 calculate D2E/DX2 analytically ! ! D15 D(43,1,10,12) 35.3854 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 173.8591 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,41) -4.8957 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -1.1177 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,41) -179.8725 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -172.116 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 5.8073 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 3.2702 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -178.8066 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -1.6071 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,40) -178.8883 calculate D2E/DX2 analytically ! ! D26 D(41,3,4,5) 177.1632 calculate D2E/DX2 analytically ! ! D27 D(41,3,4,40) -0.1179 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 2.2452 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,35) -177.6307 calculate D2E/DX2 analytically ! ! D30 D(40,4,5,6) 179.6186 calculate D2E/DX2 analytically ! ! D31 D(40,4,5,35) -0.2573 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.19 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,28) -177.2132 calculate D2E/DX2 analytically ! ! D34 D(35,5,6,7) 179.6703 calculate D2E/DX2 analytically ! ! D35 D(35,5,6,28) 2.6471 calculate D2E/DX2 analytically ! ! D36 D(4,5,35,36) 163.2304 calculate D2E/DX2 analytically ! ! D37 D(6,5,35,36) -16.629 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,2) -2.6693 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,8) 179.094 calculate D2E/DX2 analytically ! ! D40 D(28,6,7,2) 174.8366 calculate D2E/DX2 analytically ! ! D41 D(28,6,7,8) -3.4001 calculate D2E/DX2 analytically ! ! D42 D(5,6,28,26) 158.3017 calculate D2E/DX2 analytically ! ! D43 D(7,6,28,26) -18.9425 calculate D2E/DX2 analytically ! ! D44 D(2,7,8,9) -32.4191 calculate D2E/DX2 analytically ! ! D45 D(2,7,8,16) 86.4298 calculate D2E/DX2 analytically ! ! D46 D(2,7,8,26) -156.119 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) 145.7704 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,16) -95.3807 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,26) 22.0706 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,10) 56.7039 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,23) -70.7147 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,34) 171.3648 calculate D2E/DX2 analytically ! ! D53 D(16,8,9,10) -63.8565 calculate D2E/DX2 analytically ! ! D54 D(16,8,9,23) 168.7249 calculate D2E/DX2 analytically ! ! D55 D(16,8,9,34) 50.8044 calculate D2E/DX2 analytically ! ! D56 D(26,8,9,10) 167.191 calculate D2E/DX2 analytically ! ! D57 D(26,8,9,23) 39.7724 calculate D2E/DX2 analytically ! ! D58 D(26,8,9,34) -78.1482 calculate D2E/DX2 analytically ! ! D59 D(7,8,16,13) -61.6912 calculate D2E/DX2 analytically ! ! D60 D(7,8,16,17) 59.5512 calculate D2E/DX2 analytically ! ! D61 D(7,8,16,18) 176.7902 calculate D2E/DX2 analytically ! ! D62 D(9,8,16,13) 57.7926 calculate D2E/DX2 analytically ! ! D63 D(9,8,16,17) 179.035 calculate D2E/DX2 analytically ! ! D64 D(9,8,16,18) -63.726 calculate D2E/DX2 analytically ! ! D65 D(26,8,16,13) -169.8864 calculate D2E/DX2 analytically ! ! D66 D(26,8,16,17) -48.6441 calculate D2E/DX2 analytically ! ! D67 D(26,8,16,18) 68.5949 calculate D2E/DX2 analytically ! ! D68 D(7,8,26,25) 85.9829 calculate D2E/DX2 analytically ! ! D69 D(7,8,26,27) -149.5485 calculate D2E/DX2 analytically ! ! D70 D(7,8,26,28) -32.8752 calculate D2E/DX2 analytically ! ! D71 D(9,8,26,25) -30.7134 calculate D2E/DX2 analytically ! ! D72 D(9,8,26,27) 93.7552 calculate D2E/DX2 analytically ! ! D73 D(9,8,26,28) -149.5715 calculate D2E/DX2 analytically ! ! D74 D(16,8,26,25) -157.6864 calculate D2E/DX2 analytically ! ! D75 D(16,8,26,27) -33.2178 calculate D2E/DX2 analytically ! ! D76 D(16,8,26,28) 83.4555 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,1) -61.7706 calculate D2E/DX2 analytically ! ! D78 D(8,9,10,11) 179.7651 calculate D2E/DX2 analytically ! ! D79 D(8,9,10,12) 63.7071 calculate D2E/DX2 analytically ! ! D80 D(23,9,10,1) 63.8007 calculate D2E/DX2 analytically ! ! D81 D(23,9,10,11) -54.6635 calculate D2E/DX2 analytically ! ! D82 D(23,9,10,12) -170.7216 calculate D2E/DX2 analytically ! ! D83 D(34,9,10,1) -177.5644 calculate D2E/DX2 analytically ! ! D84 D(34,9,10,11) 63.9714 calculate D2E/DX2 analytically ! ! D85 D(34,9,10,12) -52.0867 calculate D2E/DX2 analytically ! ! D86 D(8,9,23,24) -54.5942 calculate D2E/DX2 analytically ! ! D87 D(8,9,23,32) 66.285 calculate D2E/DX2 analytically ! ! D88 D(8,9,23,33) -175.4385 calculate D2E/DX2 analytically ! ! D89 D(10,9,23,24) -176.698 calculate D2E/DX2 analytically ! ! D90 D(10,9,23,32) -55.8187 calculate D2E/DX2 analytically ! ! D91 D(10,9,23,33) 62.4577 calculate D2E/DX2 analytically ! ! D92 D(34,9,23,24) 64.4891 calculate D2E/DX2 analytically ! ! D93 D(34,9,23,32) -174.6317 calculate D2E/DX2 analytically ! ! D94 D(34,9,23,33) -56.3553 calculate D2E/DX2 analytically ! ! D95 D(1,10,12,13) 70.8697 calculate D2E/DX2 analytically ! ! D96 D(1,10,12,19) -157.7836 calculate D2E/DX2 analytically ! ! D97 D(9,10,12,13) -55.9992 calculate D2E/DX2 analytically ! ! D98 D(9,10,12,19) 75.3476 calculate D2E/DX2 analytically ! ! D99 D(11,10,12,13) -173.5002 calculate D2E/DX2 analytically ! ! D100 D(11,10,12,19) -42.1535 calculate D2E/DX2 analytically ! ! D101 D(10,12,13,14) -72.4145 calculate D2E/DX2 analytically ! ! D102 D(10,12,13,15) 172.472 calculate D2E/DX2 analytically ! ! D103 D(10,12,13,16) 48.9291 calculate D2E/DX2 analytically ! ! D104 D(19,12,13,14) 156.1522 calculate D2E/DX2 analytically ! ! D105 D(19,12,13,15) 41.0388 calculate D2E/DX2 analytically ! ! D106 D(19,12,13,16) -82.5042 calculate D2E/DX2 analytically ! ! D107 D(10,12,19,20) 171.4768 calculate D2E/DX2 analytically ! ! D108 D(10,12,19,21) -67.4126 calculate D2E/DX2 analytically ! ! D109 D(10,12,19,22) 54.0489 calculate D2E/DX2 analytically ! ! D110 D(13,12,19,20) -57.6115 calculate D2E/DX2 analytically ! ! D111 D(13,12,19,21) 63.4991 calculate D2E/DX2 analytically ! ! D112 D(13,12,19,22) -175.0394 calculate D2E/DX2 analytically ! ! D113 D(12,13,16,8) -49.8763 calculate D2E/DX2 analytically ! ! D114 D(12,13,16,17) -171.4203 calculate D2E/DX2 analytically ! ! D115 D(12,13,16,18) 70.4996 calculate D2E/DX2 analytically ! ! D116 D(14,13,16,8) 71.2552 calculate D2E/DX2 analytically ! ! D117 D(14,13,16,17) -50.2888 calculate D2E/DX2 analytically ! ! D118 D(14,13,16,18) -168.3689 calculate D2E/DX2 analytically ! ! D119 D(15,13,16,8) -172.2377 calculate D2E/DX2 analytically ! ! D120 D(15,13,16,17) 66.2183 calculate D2E/DX2 analytically ! ! D121 D(15,13,16,18) -51.8618 calculate D2E/DX2 analytically ! ! D122 D(9,23,24,25) 62.6665 calculate D2E/DX2 analytically ! ! D123 D(9,23,24,30) -176.8723 calculate D2E/DX2 analytically ! ! D124 D(9,23,24,31) -57.0655 calculate D2E/DX2 analytically ! ! D125 D(32,23,24,25) -59.4058 calculate D2E/DX2 analytically ! ! D126 D(32,23,24,30) 61.0555 calculate D2E/DX2 analytically ! ! D127 D(32,23,24,31) -179.1377 calculate D2E/DX2 analytically ! ! D128 D(33,23,24,25) -176.1941 calculate D2E/DX2 analytically ! ! D129 D(33,23,24,30) -55.7328 calculate D2E/DX2 analytically ! ! D130 D(33,23,24,31) 64.074 calculate D2E/DX2 analytically ! ! D131 D(23,24,25,26) -55.6201 calculate D2E/DX2 analytically ! ! D132 D(23,24,25,29) 122.4746 calculate D2E/DX2 analytically ! ! D133 D(30,24,25,26) -178.6512 calculate D2E/DX2 analytically ! ! D134 D(30,24,25,29) -0.5565 calculate D2E/DX2 analytically ! ! D135 D(31,24,25,26) 63.9073 calculate D2E/DX2 analytically ! ! D136 D(31,24,25,29) -117.998 calculate D2E/DX2 analytically ! ! D137 D(24,25,26,8) 38.8298 calculate D2E/DX2 analytically ! ! D138 D(24,25,26,27) -87.9083 calculate D2E/DX2 analytically ! ! D139 D(24,25,26,28) 155.3817 calculate D2E/DX2 analytically ! ! D140 D(29,25,26,8) -139.2992 calculate D2E/DX2 analytically ! ! D141 D(29,25,26,27) 93.9627 calculate D2E/DX2 analytically ! ! D142 D(29,25,26,28) -22.7473 calculate D2E/DX2 analytically ! ! D143 D(8,26,28,6) 32.948 calculate D2E/DX2 analytically ! ! D144 D(25,26,28,6) -88.4423 calculate D2E/DX2 analytically ! ! D145 D(27,26,28,6) 153.6839 calculate D2E/DX2 analytically ! ! D146 D(5,35,36,37) 71.155 calculate D2E/DX2 analytically ! ! D147 D(5,35,36,38) -170.0305 calculate D2E/DX2 analytically ! ! D148 D(5,35,36,39) -50.6013 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 0.037121 0.142021 -0.107765 2 6 0 0.093280 -0.077057 1.393320 3 6 0 1.261717 -0.202598 2.165169 4 6 0 1.188338 -0.274346 3.556246 5 6 0 -0.029204 -0.193898 4.265520 6 6 0 -1.184440 -0.084649 3.486918 7 6 0 -1.094402 -0.056354 2.100518 8 6 0 -2.484807 0.043387 1.520927 9 6 0 -2.435811 0.893653 0.234410 10 6 0 -1.400700 0.193555 -0.705526 11 1 0 -1.338597 0.767219 -1.638342 12 7 0 -1.856766 -1.157545 -1.088985 13 6 0 -2.138488 -2.013434 0.072200 14 1 0 -1.183571 -2.294007 0.531078 15 1 0 -2.595851 -2.940677 -0.289924 16 6 0 -3.028960 -1.360887 1.148586 17 1 0 -3.062127 -2.001621 2.038122 18 1 0 -4.061019 -1.254420 0.785235 19 6 0 -2.918431 -1.159062 -2.087607 20 1 0 -3.090152 -2.187149 -2.425285 21 1 0 -3.891467 -0.753933 -1.751754 22 1 0 -2.598732 -0.572827 -2.956721 23 6 0 -2.177657 2.377653 0.517959 24 6 0 -3.226408 2.910360 1.520486 25 6 0 -3.093668 2.177882 2.845066 26 6 0 -3.192337 0.636392 2.771588 27 1 0 -4.245392 0.341791 2.852642 28 8 0 -2.500060 0.063119 3.905644 29 8 0 -2.887698 2.747100 3.896528 30 1 0 -3.114649 3.981424 1.711409 31 1 0 -4.233261 2.739575 1.109543 32 1 0 -1.173814 2.532399 0.931473 33 1 0 -2.231527 2.954951 -0.413575 34 1 0 -3.414384 0.833552 -0.264177 35 8 0 0.052399 -0.228530 5.624054 36 6 0 -1.076576 0.207872 6.387427 37 1 0 -1.903205 -0.506622 6.318987 38 1 0 -0.722710 0.263921 7.419086 39 1 0 -1.427842 1.189494 6.054896 40 1 0 2.094336 -0.353157 4.149827 41 1 0 2.237409 -0.224761 1.685414 42 1 0 0.544643 1.088769 -0.341217 43 1 0 0.585451 -0.636735 -0.651391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518027 0.000000 3 C 2.604732 1.405972 0.000000 4 C 3.863113 2.432350 1.394858 0.000000 5 C 4.386669 2.877184 2.465365 1.411364 0.000000 6 C 3.803332 2.452708 2.782915 2.381358 1.397400 7 C 2.489220 1.382442 2.361538 2.716168 2.416773 8 C 3.003746 2.584052 3.809462 4.211351 3.690404 9 C 2.607188 2.946464 4.312924 5.053047 4.819167 10 C 1.557981 2.590437 3.935263 5.008469 5.171307 11 H 2.150846 3.457463 4.708384 5.869754 6.123221 12 N 2.497693 3.336461 4.607210 5.624133 5.739279 13 C 3.067841 3.236619 4.384181 5.121599 5.034255 14 H 2.798650 2.699755 3.608834 4.342422 4.437237 15 H 4.058171 4.273764 5.329671 6.018508 5.906314 16 C 3.638407 3.384745 4.559055 4.976244 4.480589 17 H 4.336516 3.751841 4.684896 4.832663 4.174659 18 H 4.420662 4.360522 5.598398 6.016211 5.430711 19 C 3.787859 4.728423 6.039417 7.035720 7.045664 20 H 4.536052 5.400785 6.629440 7.598883 7.622947 21 H 4.351924 5.121315 6.496273 7.362696 7.172050 22 H 3.946553 5.139608 6.424476 7.539876 7.675078 23 C 3.208555 3.456734 4.604377 5.253019 5.027219 24 C 4.578813 4.467792 5.499945 5.811769 5.233903 25 C 4.760860 4.165208 5.009823 4.985457 4.127223 26 C 4.354823 3.633719 4.572773 4.542626 3.595362 27 H 5.209975 4.596644 5.576489 5.513630 4.478776 28 O 4.748786 3.613425 4.153412 3.720248 2.510119 29 O 5.601373 4.809173 5.377357 5.085175 4.117841 30 H 5.289997 5.182978 6.071616 6.326982 5.785911 31 H 5.144443 5.170387 6.321828 6.668119 6.019929 32 H 2.874071 2.937361 3.864456 4.510766 4.456309 33 H 3.626688 4.226425 5.368686 6.154943 6.054701 34 H 3.523574 3.984999 5.370405 6.083431 5.747456 35 O 5.743805 4.233643 3.664288 2.359722 1.361424 36 C 6.590310 5.137204 4.843920 3.657589 2.400188 37 H 6.744534 5.332230 5.231000 4.152629 2.797571 38 H 7.566088 6.090317 5.635533 4.343198 3.261216 39 H 6.420413 5.064411 4.929667 3.902624 2.659291 40 H 4.754411 3.417424 2.157496 1.085993 2.132643 41 H 2.862042 2.168968 1.087488 2.145465 3.434448 42 H 1.099277 2.138106 2.909260 4.178833 4.816280 43 H 1.096656 2.176307 2.928963 4.266030 4.974929 6 7 8 9 10 6 C 0.000000 7 C 1.389608 0.000000 8 C 2.360608 1.509670 0.000000 9 C 3.619643 2.486816 1.542880 0.000000 10 C 4.207226 2.833754 2.480914 1.563673 0.000000 11 H 5.197859 3.836272 3.437835 2.174181 1.096856 12 N 4.747844 3.459300 2.940802 2.508801 1.476654 13 C 4.036176 3.005720 2.539539 2.926750 2.453566 14 H 3.690292 2.734627 2.852443 3.437629 2.786449 15 H 4.941004 4.035825 3.492299 3.873322 3.380018 16 C 3.240191 2.520019 1.551363 2.504096 2.916377 17 H 3.049508 2.767652 2.186972 3.468178 3.886739 18 H 4.116086 3.459212 2.170251 2.749350 3.375840 19 C 5.936027 4.699302 3.828241 3.136610 2.458297 20 H 6.557926 5.385741 4.573218 4.122315 3.388152 21 H 5.934612 4.811465 3.650322 2.962823 2.862909 22 H 6.615060 5.301455 4.521286 3.515739 2.662799 23 C 3.982980 3.098763 2.559118 1.532743 2.621233 24 C 4.123902 3.699092 2.961335 2.519155 3.958456 25 C 3.029220 3.089212 2.584594 2.982876 4.405724 26 C 2.250167 2.309019 1.554480 2.660036 3.936546 27 H 3.154931 3.263886 2.227593 3.230213 4.557939 28 O 1.388533 2.290989 2.384848 3.764555 4.742204 29 O 3.329816 3.781656 3.621583 4.129235 5.469064 30 H 4.838500 4.531717 3.992633 3.489510 4.809070 31 H 4.787845 4.318760 3.239715 2.721050 4.219016 32 H 3.657779 2.841587 2.874254 2.182664 2.863815 33 H 5.054642 4.084321 3.504804 2.170384 2.898417 34 H 4.459424 3.430166 2.162191 1.099912 2.158543 35 O 2.473423 3.709461 4.831874 6.041420 6.507937 36 C 2.917218 4.295081 5.068826 6.338568 7.100370 37 H 2.952168 4.318840 4.864376 6.266300 7.077185 38 H 3.974499 5.341151 6.159700 7.412884 8.153155 39 H 2.877011 4.159377 4.794540 5.914523 6.833443 40 H 3.355877 3.802079 5.294990 6.116147 6.007381 41 H 3.869637 3.361790 4.732682 5.019486 4.373490 42 H 4.361336 3.155923 3.706477 3.041796 2.172208 43 H 4.534635 3.275935 3.822043 3.500679 2.153394 11 12 13 14 15 11 H 0.000000 12 N 2.067609 0.000000 13 C 3.361221 1.469784 0.000000 14 H 3.755199 2.090297 1.095973 0.000000 15 H 4.140944 2.089092 1.095489 1.756919 0.000000 16 C 3.892702 2.534189 1.541871 2.158122 2.180053 17 H 4.914613 3.456033 2.172119 2.426035 2.553241 18 H 4.168012 2.894965 2.186469 3.070023 2.479142 19 C 2.531456 1.457525 2.450107 3.339963 2.551445 20 H 3.523566 2.089743 2.678297 3.519454 2.317737 21 H 2.973871 2.177654 2.825967 3.862105 2.932135 22 H 2.263136 2.093047 3.385489 4.138827 3.566305 23 C 2.819069 3.896520 4.413828 4.776273 5.395572 24 C 4.258530 5.023257 5.246413 5.677812 6.157095 25 C 5.017090 5.303939 5.115495 5.385240 6.022926 26 C 4.785494 4.461613 3.926688 4.200270 4.745954 27 H 5.366505 4.846645 4.209155 4.659596 4.834387 28 O 5.707936 5.181715 4.374712 4.321676 5.160888 29 O 6.079016 6.415950 6.152194 6.296274 7.068406 30 H 4.970544 5.986107 6.291122 6.671078 7.224262 31 H 4.451981 5.066439 5.296721 5.913728 6.074939 32 H 3.122013 4.261967 4.725837 4.842995 5.785202 33 H 2.661494 4.184406 4.992943 5.435269 5.908169 34 H 2.490305 2.659126 3.137896 3.923083 3.862054 35 O 7.461152 7.040801 6.229683 5.633136 7.024536 36 C 8.049503 7.640014 6.778197 6.369276 7.537147 37 H 8.078399 7.436660 6.430255 6.100205 7.076870 38 H 9.092284 8.700226 7.820966 7.362068 8.556106 39 H 7.705335 7.531773 6.823226 6.535060 7.660241 40 H 6.822256 6.610854 6.107401 5.254228 6.957334 41 H 4.981887 5.032856 4.995025 4.161415 5.885454 42 H 2.309225 3.372217 4.122349 3.897537 5.108989 43 H 2.578201 2.535183 3.136674 2.697076 3.944552 16 17 18 19 20 16 C 0.000000 17 H 1.096775 0.000000 18 H 1.099320 1.767999 0.000000 19 C 3.244363 4.213335 3.093189 0.000000 20 H 3.668652 4.467350 3.481380 1.095664 0.000000 21 H 3.086144 4.075254 2.591438 1.106221 1.774784 22 H 4.202342 5.215807 4.074934 1.096010 1.769168 23 C 3.885755 4.719240 4.100054 4.454893 5.507518 24 C 4.291951 4.941911 4.310749 5.447327 6.447656 25 C 3.924936 4.256806 4.118176 5.957950 6.843254 26 C 2.578750 2.741175 2.876695 5.187529 5.915262 27 H 2.698634 2.748661 2.618407 5.330989 5.965453 28 O 3.147840 2.840195 3.729538 6.130890 6.744819 29 O 4.944360 5.102396 5.202786 7.146252 8.022040 30 H 5.372560 5.992188 5.400692 6.394968 7.427256 31 H 4.273834 4.971192 4.010840 5.210558 6.170439 32 H 4.318145 5.034653 4.764172 5.077934 6.100353 33 H 4.658616 5.591808 4.743732 4.494366 5.587971 34 H 2.638184 3.669179 2.424671 2.746156 3.728290 35 O 5.550390 5.069816 6.433260 8.316335 8.860230 36 C 5.806744 5.266946 6.513813 8.779928 9.351712 37 H 5.360050 4.680162 5.986465 8.492772 8.983056 38 H 6.875897 6.289699 7.580082 9.860186 10.417493 39 H 5.756726 5.384103 6.377747 8.604529 9.277848 40 H 6.022552 5.810837 7.072563 8.042567 8.571729 41 H 5.414204 5.600599 6.445208 6.456879 7.009402 42 H 4.581590 5.312302 5.288813 4.482801 5.318526 43 H 4.102228 4.732992 4.902561 3.822660 4.365838 21 22 23 24 25 21 H 0.000000 22 H 1.776488 0.000000 23 C 4.230316 4.577776 0.000000 24 C 4.957509 5.707184 1.545548 0.000000 25 C 5.510244 6.439884 2.508867 1.519427 0.000000 26 C 4.783557 5.884565 3.023312 2.595640 1.546391 27 H 4.746192 6.107103 3.724381 3.067656 2.167431 28 O 5.883005 6.892475 4.115510 3.784619 2.439143 29 O 6.720705 7.620527 3.472086 2.405609 1.213262 30 H 5.917816 6.542080 2.207795 1.093673 2.130348 31 H 4.528625 5.493468 2.169439 1.100815 2.150863 32 H 5.038385 5.175990 1.096649 2.168625 2.733745 33 H 4.278078 4.364362 1.097237 2.175400 3.459171 34 H 2.227241 3.145311 2.127318 2.744720 3.402570 35 O 8.380494 8.987588 6.151223 6.119026 4.838526 36 C 8.665735 9.499451 6.353817 5.967608 4.527463 37 H 8.315720 9.301983 6.484311 6.037569 4.548833 38 H 9.756093 10.577191 7.362763 6.932938 5.496030 39 H 8.413688 9.256673 5.712409 5.172726 3.748986 40 H 8.415410 8.519164 6.236803 6.773057 5.918103 41 H 7.046791 6.712587 5.256264 6.301546 5.961364 42 H 5.006420 4.413906 3.132143 4.583117 4.957406 43 H 4.611651 3.931622 4.253079 5.641737 5.803723 26 27 28 29 30 26 C 0.000000 27 H 1.096487 0.000000 28 O 1.447056 2.057342 0.000000 29 O 2.411096 2.952718 2.711844 0.000000 30 H 3.509879 3.978432 4.532714 2.519882 0.000000 31 H 2.875638 2.964441 4.240941 3.094815 1.776435 32 H 3.324951 4.233703 4.086804 3.431479 2.544566 33 H 4.055137 4.642459 5.204849 4.364716 2.519743 34 H 3.050254 3.262969 4.337853 4.609830 3.728523 35 O 4.406015 5.145581 3.090800 4.525803 6.562217 36 C 4.211219 4.749109 2.864701 3.991544 6.344965 37 H 3.943650 4.268629 2.550503 4.174235 6.545221 38 H 5.276081 5.767821 3.942533 4.823045 7.219333 39 H 3.768219 4.348749 2.652858 3.035765 5.431949 40 H 5.552267 6.508286 4.619674 5.873365 7.201944 41 H 5.603883 6.611362 5.239839 6.323583 6.807142 42 H 4.884591 5.805441 5.325224 5.699957 5.096189 43 H 5.254458 6.047545 5.547679 6.648058 6.371888 31 32 33 34 35 31 H 0.000000 32 H 3.071619 0.000000 33 H 2.524522 1.762516 0.000000 34 H 2.488090 3.055457 2.433476 0.000000 35 O 6.896183 5.580918 7.197488 6.915047 0.000000 36 C 6.650582 5.931300 7.425226 7.078183 1.431003 37 H 6.565459 6.228399 7.577444 6.886057 2.093957 38 H 7.633031 6.887569 8.418357 8.161012 2.016294 39 H 5.893186 5.302583 6.753063 6.633531 2.094643 40 H 7.671167 5.418952 7.105020 7.158052 2.521583 41 H 7.140621 4.450482 5.872623 6.071548 4.504128 42 H 5.259109 2.580097 3.345892 3.967993 6.128788 43 H 6.141689 3.955234 4.570791 4.279060 6.311259 36 37 38 39 40 36 C 0.000000 37 H 1.094761 0.000000 38 H 1.092100 1.788162 0.000000 39 H 1.094324 1.781157 1.793017 0.000000 40 H 3.921261 4.550729 4.359425 4.291246 0.000000 41 H 5.768761 6.220460 6.471175 5.875930 2.471900 42 H 6.977033 7.272932 7.906255 6.694110 4.964894 43 H 7.281529 7.402466 8.225270 7.236211 5.040719 41 42 43 41 H 0.000000 42 H 2.949245 0.000000 43 H 2.891253 1.753635 0.000000 Stoichiometry C18H21NO3 Framework group C1[X(C18H21NO3)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604861 -1.483090 1.458871 2 6 0 0.178036 -1.535237 0.943258 3 6 0 -0.821908 -2.425425 1.372715 4 6 0 -2.132880 -2.293649 0.914876 5 6 0 -2.539938 -1.264423 0.039122 6 6 0 -1.534342 -0.395413 -0.392534 7 6 0 -0.225760 -0.567741 0.042122 8 6 0 0.645032 0.489171 -0.593300 9 6 0 1.753122 0.895050 0.400619 10 6 0 2.510975 -0.423806 0.763042 11 1 0 3.314112 -0.177519 1.468313 12 7 0 3.174627 -1.000964 -0.423113 13 6 0 2.242630 -1.247079 -1.532650 14 1 0 1.615499 -2.106489 -1.269444 15 1 0 2.827246 -1.543667 -2.410349 16 6 0 1.326089 -0.055752 -1.876245 17 1 0 0.567086 -0.371538 -2.602268 18 1 0 1.903631 0.755960 -2.341082 19 6 0 4.385236 -0.294294 -0.822392 20 1 0 4.893136 -0.869075 -1.604788 21 1 0 4.234830 0.731004 -1.209517 22 1 0 5.064752 -0.227361 0.034939 23 6 0 1.213696 1.698873 1.588975 24 6 0 0.422070 2.923860 1.077652 25 6 0 -0.781734 2.462194 0.273675 26 6 0 -0.473931 1.519742 -0.913072 27 1 0 -0.263304 2.123965 -1.803484 28 8 0 -1.648170 0.725657 -1.203872 29 8 0 -1.920660 2.774131 0.552147 30 1 0 0.063487 3.558729 1.892809 31 1 0 1.077938 3.530780 0.434786 32 1 0 0.558288 1.083931 2.217407 33 1 0 2.042376 2.034660 2.224952 34 1 0 2.471291 1.545476 -0.119944 35 8 0 -3.861212 -1.227495 -0.286984 36 6 0 -4.390542 -0.026691 -0.857641 37 1 0 -4.031101 0.119263 -1.881360 38 1 0 -5.473998 -0.163684 -0.863759 39 1 0 -4.124238 0.850391 -0.259848 40 1 0 -2.906082 -2.972189 1.262904 41 1 0 -0.586837 -3.214607 2.083042 42 1 0 1.578672 -1.264328 2.535842 43 1 0 2.106896 -2.453034 1.359749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4815335 0.2691510 0.2209811 Standard basis: 6-31G(d) (6D, 7F) There are 372 symmetry adapted cartesian basis functions of A symmetry. There are 372 symmetry adapted basis functions of A symmetry. 372 basis functions, 700 primitive gaussians, 372 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1981.0204761315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 372 RedAO= T EigKep= 3.06D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Initial guess from the checkpoint file: "/scratch/webmo-13362/179484/Gau-30098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -978.949698414 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 372 NBasis= 372 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 372 NOA= 80 NOB= 80 NVA= 292 NVB= 292 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 44 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 2.16D+02 7.04D+00. AX will form 12 AO Fock derivatives at one time. 131 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 5.12D+01 9.20D-01. 129 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 4.11D-01 6.91D-02. 129 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.75D-03 2.94D-03. 129 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 2.66D-06 1.16D-04. 92 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.21D-09 3.09D-06. 11 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.97D-12 1.22D-07. 3 vectors produced by pass 7 Test12= 2.34D-14 1.00D-09 XBig12= 2.25D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 756 with 132 vectors. Isotropic polarizability for W= 0.000000 188.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17417 -19.16481 -19.14548 -14.32437 -10.27785 Alpha occ. eigenvalues -- -10.25309 -10.24208 -10.23437 -10.22243 -10.22054 Alpha occ. eigenvalues -- -10.21005 -10.20792 -10.20652 -10.20035 -10.19995 Alpha occ. eigenvalues -- -10.19974 -10.18993 -10.18869 -10.18828 -10.18209 Alpha occ. eigenvalues -- -10.18151 -10.18014 -1.07101 -1.04796 -1.03770 Alpha occ. eigenvalues -- -0.92856 -0.86133 -0.83593 -0.79171 -0.78173 Alpha occ. eigenvalues -- -0.75059 -0.73659 -0.73289 -0.71051 -0.68278 Alpha occ. eigenvalues -- -0.66346 -0.64247 -0.62008 -0.60772 -0.59359 Alpha occ. eigenvalues -- -0.58461 -0.54634 -0.53090 -0.51277 -0.49299 Alpha occ. eigenvalues -- -0.48974 -0.48505 -0.47724 -0.46768 -0.45857 Alpha occ. eigenvalues -- -0.45278 -0.44887 -0.44675 -0.43904 -0.43194 Alpha occ. eigenvalues -- -0.42013 -0.41507 -0.41024 -0.40739 -0.40089 Alpha occ. eigenvalues -- -0.39281 -0.38343 -0.37816 -0.37389 -0.36835 Alpha occ. eigenvalues -- -0.36260 -0.35817 -0.35468 -0.34517 -0.34136 Alpha occ. eigenvalues -- -0.33636 -0.32841 -0.31729 -0.31139 -0.30263 Alpha occ. eigenvalues -- -0.29573 -0.24829 -0.22333 -0.20534 -0.19850 Alpha virt. eigenvalues -- -0.02669 0.00813 0.01745 0.06843 0.08693 Alpha virt. eigenvalues -- 0.09433 0.10346 0.11576 0.12055 0.12950 Alpha virt. eigenvalues -- 0.12998 0.13712 0.13968 0.14350 0.14667 Alpha virt. eigenvalues -- 0.15125 0.15524 0.15688 0.16178 0.16556 Alpha virt. eigenvalues -- 0.17309 0.17563 0.18406 0.18921 0.19335 Alpha virt. eigenvalues -- 0.19442 0.19980 0.20664 0.21531 0.21878 Alpha virt. eigenvalues -- 0.22279 0.23235 0.23610 0.23765 0.25011 Alpha virt. eigenvalues -- 0.26032 0.26508 0.27745 0.28573 0.29845 Alpha virt. eigenvalues -- 0.30357 0.31476 0.32531 0.33397 0.35607 Alpha virt. eigenvalues -- 0.37206 0.38315 0.38738 0.42643 0.48258 Alpha virt. eigenvalues -- 0.48798 0.50143 0.50389 0.51456 0.51980 Alpha virt. eigenvalues -- 0.52267 0.53140 0.54131 0.54792 0.55008 Alpha virt. eigenvalues -- 0.55661 0.56566 0.56917 0.57622 0.58416 Alpha virt. eigenvalues -- 0.59184 0.59804 0.60889 0.61236 0.61623 Alpha virt. eigenvalues -- 0.62248 0.63852 0.64561 0.65131 0.66027 Alpha virt. eigenvalues -- 0.66724 0.68332 0.68581 0.68675 0.70246 Alpha virt. eigenvalues -- 0.70779 0.72639 0.73588 0.74228 0.75225 Alpha virt. eigenvalues -- 0.75984 0.76557 0.76783 0.79123 0.80429 Alpha virt. eigenvalues -- 0.80849 0.81801 0.82066 0.83112 0.83773 Alpha virt. eigenvalues -- 0.83841 0.84809 0.85318 0.85416 0.85826 Alpha virt. eigenvalues -- 0.86598 0.87383 0.88220 0.88870 0.89593 Alpha virt. eigenvalues -- 0.90001 0.90725 0.91261 0.91618 0.92712 Alpha virt. eigenvalues -- 0.93362 0.94094 0.94173 0.95080 0.96361 Alpha virt. eigenvalues -- 0.96827 0.97132 0.97997 0.99163 1.00746 Alpha virt. eigenvalues -- 1.01608 1.02406 1.03224 1.04490 1.05943 Alpha virt. eigenvalues -- 1.07114 1.08043 1.09251 1.10900 1.12229 Alpha virt. eigenvalues -- 1.14057 1.15028 1.15787 1.18036 1.20183 Alpha virt. eigenvalues -- 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0.000000 10 C -0.000016 -0.006765 -0.002672 -0.042860 0.000000 0.000000 11 H -0.000006 -0.000330 0.004279 -0.003773 0.000000 0.000000 12 N -0.000003 0.000017 0.000015 -0.005416 0.000000 0.000000 13 C -0.000001 -0.000016 -0.000002 -0.000880 0.000000 0.000000 14 H 0.000000 -0.000002 0.000000 0.000014 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000132 0.000000 0.000000 16 C -0.000110 0.000107 -0.000138 -0.005770 0.000001 -0.000001 17 H 0.000002 0.000004 0.000003 0.000057 0.000001 -0.000002 18 H 0.000026 -0.000004 -0.000006 0.004651 0.000000 0.000000 19 C -0.000004 0.000000 -0.000001 0.002614 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000155 0.000000 0.000000 21 H -0.000002 -0.000002 -0.000008 0.004314 0.000000 0.000000 22 H 0.000000 0.000001 0.000004 0.000198 0.000000 0.000000 23 C -0.037695 0.372214 0.363258 -0.048108 0.000000 0.000000 24 C 0.345471 -0.042455 -0.028796 -0.004296 0.000000 -0.000006 25 C -0.029204 -0.002536 0.003451 -0.000802 0.000000 -0.000089 26 C 0.005748 0.000960 -0.000246 -0.001126 -0.000088 0.000434 27 H 0.000546 0.000024 0.000010 0.000850 -0.000001 0.000000 28 O -0.000005 -0.000056 0.000001 -0.000051 -0.001689 -0.000910 29 O 0.001776 0.000710 -0.000051 -0.000005 0.000009 -0.001304 30 H -0.027289 -0.001702 -0.003107 -0.000050 0.000000 0.000000 31 H 0.587783 0.005600 -0.004749 0.006908 0.000000 0.000000 32 H 0.005600 0.569739 -0.034978 0.006013 0.000000 0.000000 33 H -0.004749 -0.034978 0.589177 -0.005102 0.000000 0.000000 34 H 0.006908 0.006013 -0.005102 0.641936 0.000000 0.000000 35 O 0.000000 0.000000 0.000000 0.000000 8.231504 0.234618 36 C 0.000000 0.000000 0.000000 0.000000 0.234618 4.918869 37 H 0.000000 0.000000 0.000000 0.000000 -0.034151 0.369384 38 H 0.000000 0.000000 0.000000 0.000000 -0.033154 0.374762 39 H 0.000000 -0.000002 0.000000 0.000000 -0.031496 0.363647 40 H 0.000000 0.000000 0.000000 0.000000 0.000270 -0.000235 41 H 0.000000 -0.000009 0.000000 0.000000 -0.000049 0.000003 42 H 0.000000 -0.000065 -0.000004 -0.000114 0.000000 0.000000 43 H 0.000000 0.000019 -0.000006 -0.000101 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 -0.000135 -0.005915 0.348477 2 C -0.000001 0.000000 -0.000027 0.003990 -0.045906 -0.031068 3 C 0.000008 0.000002 0.000000 -0.039427 0.356634 -0.002642 4 C -0.000062 -0.000197 0.000420 0.344732 -0.041347 0.000060 5 C -0.003972 0.002177 -0.001937 -0.035982 0.004413 0.000039 6 C 0.003318 0.000112 0.004278 0.007609 0.000466 -0.000234 7 C -0.000138 0.000019 -0.000373 0.000304 0.004977 -0.002091 8 C 0.000030 0.000000 0.000051 0.000005 -0.000176 0.000837 9 C 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000838 10 C 0.000000 0.000000 0.000000 0.000001 0.000068 -0.026551 11 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.006168 12 N 0.000000 0.000000 0.000000 0.000000 -0.000002 0.004021 13 C 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000001 14 H 0.000000 0.000000 0.000000 0.000001 -0.000013 0.000089 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 16 C 0.000000 0.000000 -0.000001 0.000000 0.000002 -0.000084 17 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000001 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000193 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000032 23 C 0.000000 0.000000 -0.000001 0.000000 -0.000002 0.001913 24 C 0.000000 0.000000 0.000040 0.000000 0.000000 0.000019 25 C -0.000001 0.000000 0.000267 0.000000 0.000001 -0.000002 26 C 0.000256 -0.000011 -0.000905 0.000005 0.000003 0.000013 27 H -0.000025 0.000000 0.000022 0.000000 0.000000 0.000000 28 O 0.002977 0.000372 0.000000 -0.000042 0.000002 0.000001 29 O -0.000008 0.000007 0.006072 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000002 0.000000 -0.000009 -0.000065 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000114 35 O -0.034151 -0.033154 -0.031496 0.000270 -0.000049 0.000000 36 C 0.369384 0.374762 0.363647 -0.000235 0.000003 0.000000 37 H 0.576791 -0.034488 -0.039990 0.000025 0.000000 0.000000 38 H -0.034488 0.563727 -0.028826 -0.000032 0.000000 0.000000 39 H -0.039990 -0.028826 0.547894 0.000034 0.000000 0.000000 40 H 0.000025 -0.000032 0.000034 0.587790 -0.006116 0.000000 41 H 0.000000 0.000000 0.000000 -0.006116 0.608223 0.001364 42 H 0.000000 0.000000 0.000000 0.000000 0.001364 0.594068 43 H 0.000000 0.000000 0.000000 -0.000001 0.002043 -0.032914 43 1 C 0.347167 2 C -0.027680 3 C -0.001004 4 C -0.000012 5 C 0.000013 6 C -0.000204 7 C -0.000345 8 C 0.000439 9 C 0.005537 10 C -0.031070 11 H -0.000799 12 N 0.005283 13 C 0.000197 14 H -0.001416 15 H -0.000135 16 C 0.000499 17 H -0.000018 18 H -0.000009 19 C 0.000175 20 H -0.000051 21 H 0.000052 22 H -0.000070 23 C -0.000056 24 C 0.000000 25 C 0.000001 26 C 0.000008 27 H 0.000000 28 O 0.000001 29 O 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000019 33 H -0.000006 34 H -0.000101 35 O 0.000000 36 C 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H -0.000001 41 H 0.002043 42 H -0.032914 43 H 0.567489 Mulliken charges: 1 1 C -0.362982 2 C 0.135882 3 C -0.211787 4 C -0.179424 5 C 0.317931 6 C 0.315958 7 C -0.006064 8 C -0.005296 9 C -0.107915 10 C 0.008795 11 H 0.123902 12 N -0.375784 13 C -0.155510 14 H 0.161401 15 H 0.139856 16 C -0.277770 17 H 0.151288 18 H 0.130648 19 C -0.302978 20 H 0.152078 21 H 0.119909 22 H 0.148572 23 C -0.288771 24 C -0.350397 25 C 0.453448 26 C 0.001642 27 H 0.160518 28 O -0.542813 29 O -0.432363 30 H 0.168809 31 H 0.151915 32 H 0.162817 33 H 0.144371 34 H 0.121826 35 O -0.525945 36 C -0.219762 37 H 0.160044 38 H 0.155532 39 H 0.180836 40 H 0.137203 41 H 0.121336 42 H 0.152077 43 H 0.166967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043938 2 C 0.135882 3 C -0.090451 4 C -0.042221 5 C 0.317931 6 C 0.315958 7 C -0.006064 8 C -0.005296 9 C 0.013911 10 C 0.132697 12 N -0.375784 13 C 0.145747 16 C 0.004165 19 C 0.117582 23 C 0.018417 24 C -0.029673 25 C 0.453448 26 C 0.162160 28 O -0.542813 29 O -0.432363 35 O -0.525945 36 C 0.276650 APT charges: 1 1 C 0.086796 2 C -0.010715 3 C -0.019025 4 C -0.087505 5 C 0.585055 6 C 0.272275 7 C -0.075700 8 C 0.065787 9 C 0.015176 10 C 0.368475 11 H -0.065126 12 N -0.612929 13 C 0.309821 14 H -0.025847 15 H -0.047072 16 C 0.016585 17 H -0.021853 18 H -0.053228 19 C 0.360794 20 H -0.030334 21 H -0.090102 22 H -0.022404 23 C 0.113702 24 C -0.052579 25 C 0.654052 26 C 0.316403 27 H -0.018966 28 O -0.697022 29 O -0.611268 30 H -0.021529 31 H -0.002926 32 H -0.016220 33 H -0.047111 34 H -0.060097 35 O -0.895817 36 C 0.516414 37 H -0.026981 38 H -0.033642 39 H -0.002285 40 H 0.034026 41 H 0.010042 42 H -0.053868 43 H -0.023255 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009673 2 C -0.010715 3 C -0.008983 4 C -0.053479 5 C 0.585055 6 C 0.272275 7 C -0.075700 8 C 0.065787 9 C -0.044921 10 C 0.303349 12 N -0.612929 13 C 0.236903 16 C -0.058495 19 C 0.217954 23 C 0.050372 24 C -0.077034 25 C 0.654052 26 C 0.297437 28 O -0.697022 29 O -0.611268 35 O -0.895817 36 C 0.453506 Electronic spatial extent (au): = 5508.0496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7092 Y= 1.0477 Z= -0.3222 Tot= 3.8677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.5986 YY= -130.7586 ZZ= -124.3442 XY= 6.2169 XZ= 1.9678 YZ= -3.1866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3648 YY= -2.5248 ZZ= 3.8896 XY= 6.2169 XZ= 1.9678 YZ= -3.1866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.1829 YYY= 7.7319 ZZZ= -6.1296 XYY= 13.3647 XXY= 11.2141 XXZ= -14.2557 XZZ= 2.0837 YZZ= 0.7959 YYZ= 1.6257 XYZ= 9.9376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4008.0326 YYYY= -2021.6918 ZZZZ= -1024.0668 XXXY= -27.1443 XXXZ= 52.1530 YYYX= 59.5659 YYYZ= -39.1834 ZZZX= 10.4200 ZZZY= 9.6990 XXYY= -1124.4903 XXZZ= -843.7135 YYZZ= -481.3448 XXYZ= -9.1897 YYXZ= 0.9411 ZZXY= -7.6245 N-N= 1.981020476131D+03 E-N=-6.238536877992D+03 KE= 9.698951439540D+02 Exact polarizability: 232.102 4.972 177.996 4.343 -15.491 155.756 Approx polarizability: 338.919 6.053 273.975 14.544 -41.949 252.407 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -8.3311 -4.2325 -0.0007 -0.0007 -0.0006 11.9578 Low frequencies --- 47.9486 64.8469 70.4748 Diagonal vibrational polarizability: 19.8764633 36.1376530 49.2457424 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 47.9094 64.8382 70.4729 Red. masses -- 3.1840 6.6022 5.2613 Frc consts -- 0.0043 0.0164 0.0154 IR Inten -- 3.6152 2.3841 0.7189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.03 -0.12 -0.09 -0.02 0.05 0.06 2 6 0.00 0.03 0.03 0.01 -0.08 -0.05 0.00 0.00 0.02 3 6 0.00 0.02 0.04 0.01 -0.06 -0.02 0.04 -0.10 -0.09 4 6 0.01 0.01 0.03 -0.01 -0.02 0.05 0.05 -0.14 -0.15 5 6 0.00 0.00 0.02 -0.02 0.00 0.08 0.03 -0.10 -0.08 6 6 -0.01 0.03 0.05 -0.02 -0.02 0.04 -0.01 0.01 0.04 7 6 -0.01 0.03 0.04 0.00 -0.06 -0.02 -0.02 0.04 0.07 8 6 -0.01 0.02 0.02 -0.01 -0.04 0.01 -0.02 0.03 0.05 9 6 0.02 0.01 -0.01 -0.03 -0.06 0.05 0.01 0.02 0.01 10 6 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.01 0.01 0.02 11 1 0.03 -0.01 -0.05 -0.02 -0.05 0.03 0.01 0.01 0.00 12 7 -0.04 -0.02 -0.04 0.05 0.05 -0.02 -0.06 -0.03 0.02 13 6 -0.07 -0.01 -0.01 0.07 0.04 -0.03 -0.08 -0.03 0.04 14 1 -0.08 0.00 0.00 0.10 0.01 -0.06 -0.09 -0.02 0.06 15 1 -0.09 -0.02 -0.03 0.08 0.09 -0.04 -0.10 -0.05 0.03 16 6 -0.05 0.01 0.01 0.02 0.01 0.00 -0.06 -0.02 0.04 17 1 -0.08 0.02 0.03 0.04 0.01 -0.01 -0.08 -0.01 0.06 18 1 -0.05 0.00 -0.01 -0.01 0.05 0.02 -0.05 -0.04 0.01 19 6 -0.03 -0.05 -0.07 0.01 0.15 0.01 -0.04 -0.09 -0.02 20 1 -0.06 -0.06 -0.08 0.05 0.21 -0.01 -0.07 -0.13 -0.01 21 1 -0.02 -0.05 -0.07 -0.06 0.15 0.05 -0.01 -0.09 -0.04 22 1 -0.01 -0.06 -0.09 0.00 0.16 0.02 -0.02 -0.09 -0.03 23 6 0.05 0.01 0.01 -0.09 -0.13 0.07 0.04 0.07 -0.01 24 6 0.05 0.02 0.03 -0.03 -0.08 0.10 0.08 0.08 -0.04 25 6 0.03 0.03 0.05 0.02 0.08 -0.07 0.05 0.12 -0.02 26 6 -0.01 0.03 0.05 0.01 -0.03 0.01 -0.01 0.03 0.04 27 1 -0.01 0.03 0.04 0.00 -0.08 -0.03 -0.02 -0.02 0.00 28 8 -0.02 0.04 0.06 -0.03 -0.01 0.06 -0.04 0.04 0.09 29 8 0.03 0.05 0.07 0.04 0.35 -0.31 0.07 0.24 -0.06 30 1 0.07 0.01 0.04 -0.08 -0.13 0.12 0.11 0.12 -0.06 31 1 0.03 0.02 0.02 0.05 -0.04 0.21 0.10 0.04 -0.06 32 1 0.07 0.01 0.03 -0.14 -0.17 -0.02 0.03 0.11 0.01 33 1 0.07 0.01 -0.01 -0.13 -0.19 0.15 0.06 0.06 -0.02 34 1 0.01 0.00 -0.02 -0.04 -0.01 0.10 0.01 -0.01 -0.02 35 8 0.00 -0.04 0.01 -0.04 0.04 0.17 0.05 -0.17 -0.17 36 6 0.03 -0.18 -0.31 0.00 -0.04 -0.04 -0.05 -0.06 0.14 37 1 0.16 -0.39 -0.30 0.03 -0.22 -0.05 -0.07 0.23 0.18 38 1 0.04 -0.23 -0.42 0.00 -0.03 -0.05 -0.04 -0.14 0.12 39 1 -0.08 -0.04 -0.46 -0.01 0.05 -0.17 -0.11 -0.19 0.36 40 1 0.01 0.00 0.02 -0.01 -0.01 0.07 0.08 -0.22 -0.24 41 1 0.01 0.02 0.04 0.02 -0.08 -0.04 0.06 -0.14 -0.15 42 1 0.03 0.04 0.01 0.06 -0.23 -0.06 -0.06 0.13 0.05 43 1 -0.01 0.01 0.02 0.04 -0.11 -0.19 0.00 0.05 0.15 4 5 6 A A A Frequencies -- 110.3485 126.3961 142.0060 Red. masses -- 4.0233 3.1405 3.3366 Frc consts -- 0.0289 0.0296 0.0396 IR Inten -- 2.8117 0.4207 0.2868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.04 0.01 -0.06 -0.03 -0.01 -0.06 -0.06 2 6 -0.02 -0.07 -0.07 -0.03 0.00 0.05 -0.03 0.02 0.01 3 6 -0.01 -0.11 -0.11 -0.06 0.04 0.07 -0.06 0.11 0.13 4 6 -0.02 -0.07 -0.06 -0.05 0.04 0.04 -0.05 0.09 0.12 5 6 -0.05 -0.01 0.03 -0.01 0.00 -0.03 -0.03 0.00 0.00 6 6 -0.05 0.00 0.02 0.00 0.01 0.01 -0.03 0.00 -0.01 7 6 -0.03 -0.04 -0.02 -0.01 0.00 0.04 -0.02 -0.02 -0.04 8 6 -0.03 -0.03 0.00 0.01 -0.04 0.02 -0.01 -0.01 -0.03 9 6 -0.02 -0.02 -0.01 0.01 -0.03 0.02 -0.01 -0.03 -0.02 10 6 -0.03 -0.01 0.04 0.01 -0.03 0.01 -0.01 -0.03 -0.03 11 1 -0.08 -0.01 0.08 0.00 -0.03 0.03 -0.03 -0.03 -0.01 12 7 0.04 0.04 0.05 0.04 0.03 0.00 0.03 0.01 -0.03 13 6 0.08 0.03 0.02 0.00 -0.07 0.05 0.08 0.09 -0.08 14 1 0.12 -0.01 -0.01 0.03 -0.07 0.14 0.09 0.05 -0.18 15 1 0.12 0.08 0.03 -0.03 -0.11 0.04 0.12 0.18 -0.09 16 6 0.01 -0.02 0.01 -0.03 -0.10 0.03 0.04 0.08 -0.04 17 1 0.04 -0.07 0.01 -0.06 -0.14 0.08 0.07 0.08 -0.08 18 1 -0.03 0.01 0.01 -0.06 -0.12 -0.04 0.01 0.13 0.02 19 6 0.02 0.11 0.12 -0.12 0.26 -0.11 0.11 -0.04 0.11 20 1 0.09 0.16 0.13 -0.04 0.31 -0.09 0.09 0.02 0.06 21 1 -0.01 0.12 0.15 -0.35 0.20 -0.18 0.21 0.03 0.25 22 1 -0.02 0.12 0.16 -0.10 0.47 -0.15 0.08 -0.22 0.15 23 6 0.03 0.10 -0.07 0.02 -0.02 0.01 0.02 -0.03 -0.01 24 6 0.14 0.11 -0.20 0.06 -0.01 -0.01 0.06 -0.01 -0.02 25 6 0.06 0.03 -0.03 0.05 -0.01 0.00 0.03 0.01 0.01 26 6 -0.02 -0.02 -0.01 0.03 -0.02 0.00 -0.02 0.00 0.00 27 1 -0.03 -0.05 -0.03 0.05 -0.03 0.00 -0.03 0.00 0.00 28 8 -0.06 0.02 0.06 0.02 0.00 0.00 -0.04 0.01 0.01 29 8 0.08 -0.04 0.13 0.05 -0.02 0.02 0.04 0.04 0.04 30 1 0.23 0.26 -0.27 0.07 0.02 -0.03 0.09 0.02 -0.03 31 1 0.16 -0.05 -0.33 0.08 -0.04 -0.03 0.07 -0.05 -0.05 32 1 -0.02 0.20 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 33 1 0.06 0.08 -0.09 0.03 -0.03 0.01 0.03 -0.05 -0.01 34 1 -0.01 -0.07 -0.04 0.00 -0.03 0.02 0.00 -0.03 -0.02 35 8 -0.07 0.04 0.13 0.02 -0.04 -0.15 -0.01 -0.12 -0.12 36 6 -0.04 -0.02 -0.04 0.00 0.03 -0.01 -0.12 -0.10 0.04 37 1 -0.04 -0.19 -0.07 0.05 0.19 0.03 -0.06 0.13 0.10 38 1 -0.04 0.00 -0.01 0.01 -0.01 -0.08 -0.10 -0.24 -0.07 39 1 -0.01 0.05 -0.17 -0.06 -0.05 0.13 -0.28 -0.17 0.22 40 1 -0.02 -0.09 -0.08 -0.06 0.05 0.03 -0.07 0.14 0.18 41 1 0.00 -0.15 -0.16 -0.08 0.05 0.10 -0.07 0.18 0.21 42 1 -0.07 -0.11 -0.03 0.08 -0.16 -0.01 0.06 -0.15 -0.04 43 1 -0.01 -0.05 -0.07 -0.02 -0.07 -0.14 -0.04 -0.06 -0.18 7 8 9 A A A Frequencies -- 191.3853 211.8696 217.1936 Red. masses -- 3.3713 1.6221 1.4379 Frc consts -- 0.0728 0.0429 0.0400 IR Inten -- 1.6588 0.8395 0.3932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.01 -0.01 0.01 0.04 0.01 0.00 -0.02 2 6 -0.01 0.06 -0.05 0.00 0.01 0.00 -0.01 0.01 0.03 3 6 0.01 0.03 -0.07 0.00 0.03 0.03 -0.02 0.00 0.01 4 6 0.02 0.04 -0.06 0.01 0.01 0.01 -0.02 -0.01 -0.01 5 6 -0.02 0.06 -0.02 0.02 -0.02 -0.03 -0.01 -0.01 -0.02 6 6 -0.03 0.08 -0.04 0.02 -0.02 -0.05 -0.01 0.00 0.02 7 6 -0.02 0.06 -0.04 0.02 -0.02 -0.04 -0.02 0.01 0.04 8 6 0.02 0.01 -0.05 0.02 0.01 0.00 -0.01 -0.01 0.01 9 6 0.02 0.01 -0.03 -0.01 -0.02 0.05 0.02 0.01 -0.04 10 6 0.02 0.03 0.00 -0.02 -0.02 0.02 0.01 0.01 -0.02 11 1 -0.01 0.05 0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 12 7 0.06 -0.02 0.05 -0.04 -0.02 0.00 0.03 0.02 -0.01 13 6 0.04 -0.09 0.08 -0.04 0.02 -0.02 0.02 -0.01 0.00 14 1 0.04 -0.06 0.15 -0.09 0.05 -0.03 0.06 -0.03 0.02 15 1 0.03 -0.15 0.09 -0.04 0.00 -0.01 0.01 0.02 -0.01 16 6 0.05 -0.09 0.00 0.04 0.07 -0.01 -0.05 -0.05 0.00 17 1 0.06 -0.14 0.01 0.05 0.15 -0.06 -0.07 -0.12 0.06 18 1 0.06 -0.13 -0.05 0.09 0.08 0.07 -0.10 -0.05 -0.06 19 6 0.02 0.02 -0.01 -0.07 0.01 -0.03 0.04 0.02 0.04 20 1 0.12 -0.08 0.13 -0.08 0.04 -0.05 -0.08 0.18 -0.14 21 1 -0.05 -0.07 -0.21 -0.10 0.01 -0.01 0.08 0.13 0.30 22 1 -0.04 0.24 0.02 -0.05 0.02 -0.05 0.13 -0.23 -0.01 23 6 0.03 -0.06 0.01 -0.07 -0.04 0.04 0.10 0.03 -0.03 24 6 0.00 -0.05 0.10 0.05 0.01 -0.04 -0.02 -0.02 0.04 25 6 0.04 -0.01 0.02 0.03 0.02 -0.02 -0.01 -0.02 0.02 26 6 0.04 0.04 -0.04 0.01 0.00 0.00 -0.01 -0.01 0.01 27 1 0.04 0.07 -0.03 0.03 0.00 0.00 -0.01 0.00 0.02 28 8 0.00 0.08 -0.04 0.02 -0.01 -0.03 -0.01 -0.01 0.01 29 8 0.04 -0.04 0.00 0.04 0.01 0.03 -0.02 0.02 -0.02 30 1 -0.06 -0.15 0.15 0.08 0.09 -0.09 -0.05 -0.08 0.08 31 1 0.00 0.05 0.19 0.12 -0.09 -0.06 -0.09 0.07 0.06 32 1 0.06 -0.11 -0.01 -0.17 -0.01 -0.04 0.20 0.02 0.07 33 1 0.04 -0.09 0.01 -0.11 -0.09 0.12 0.15 0.10 -0.13 34 1 0.01 0.03 -0.02 0.00 0.01 0.09 0.01 -0.02 -0.09 35 8 -0.05 -0.03 0.08 0.02 -0.03 0.00 -0.01 0.00 -0.04 36 6 -0.23 -0.14 0.05 -0.02 -0.04 0.02 -0.01 0.02 -0.01 37 1 -0.35 -0.18 0.00 -0.41 -0.28 -0.16 -0.34 -0.19 -0.16 38 1 -0.22 -0.25 0.17 -0.05 0.13 0.47 -0.03 0.20 0.38 39 1 -0.27 -0.07 -0.05 0.35 0.02 -0.25 0.34 0.05 -0.22 40 1 0.02 0.03 -0.08 0.00 0.04 0.03 -0.01 -0.02 -0.03 41 1 0.02 0.02 -0.09 -0.01 0.06 0.07 -0.03 -0.01 0.00 42 1 -0.07 0.11 -0.02 -0.04 0.05 0.03 0.05 -0.04 -0.01 43 1 -0.03 0.06 0.06 -0.02 0.00 0.09 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 222.5380 238.2756 248.4073 Red. masses -- 1.2044 2.8238 2.7537 Frc consts -- 0.0351 0.0945 0.1001 IR Inten -- 0.9261 0.1206 1.8406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 -0.05 0.16 0.10 -0.05 0.01 0.06 2 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.04 0.00 3 6 0.01 0.00 -0.01 0.00 0.02 0.04 -0.04 -0.02 0.01 4 6 0.02 0.00 -0.01 0.00 -0.03 0.01 -0.03 0.00 0.00 5 6 0.01 0.01 0.00 -0.01 -0.06 -0.02 -0.01 -0.01 -0.03 6 6 0.01 0.01 -0.01 -0.02 -0.06 -0.04 0.02 -0.06 -0.07 7 6 0.00 0.00 -0.01 -0.01 -0.06 -0.07 0.02 -0.05 -0.04 8 6 0.01 0.00 -0.01 -0.03 -0.04 -0.07 0.02 0.00 0.03 9 6 0.00 -0.01 0.00 -0.03 -0.01 -0.09 0.05 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 -0.05 0.02 11 1 0.01 0.00 -0.01 -0.03 0.10 -0.05 0.00 -0.09 0.01 12 7 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.05 0.00 13 6 -0.03 -0.02 0.01 0.05 0.00 -0.04 -0.02 0.05 -0.05 14 1 -0.04 0.00 0.04 0.09 -0.04 -0.09 -0.07 0.06 -0.13 15 1 -0.04 -0.06 0.01 0.11 0.06 -0.03 0.01 0.08 -0.05 16 6 -0.01 -0.01 -0.01 -0.01 -0.04 -0.07 0.05 0.11 0.00 17 1 -0.01 0.00 -0.01 0.01 -0.10 -0.06 0.07 0.21 -0.07 18 1 0.01 -0.02 -0.02 -0.05 -0.02 -0.10 0.10 0.14 0.11 19 6 -0.04 0.04 0.03 -0.01 0.06 0.06 -0.10 0.06 0.01 20 1 -0.28 0.34 -0.34 0.14 0.02 0.19 -0.02 0.09 0.04 21 1 -0.02 0.23 0.51 -0.06 0.00 -0.07 -0.19 0.03 -0.03 22 1 0.17 -0.40 -0.10 -0.12 0.23 0.14 -0.13 0.16 0.02 23 6 -0.02 -0.03 0.00 0.02 -0.09 -0.04 0.20 0.11 0.00 24 6 0.02 -0.01 0.00 0.04 -0.06 0.06 -0.01 -0.01 0.03 25 6 0.02 0.00 -0.01 0.03 -0.01 0.05 0.00 -0.05 0.03 26 6 0.02 0.00 -0.02 -0.04 -0.02 0.01 0.03 -0.03 0.03 27 1 0.02 0.00 -0.02 -0.09 0.00 0.01 0.05 0.01 0.06 28 8 0.01 0.01 -0.02 -0.07 -0.01 0.04 0.06 -0.05 -0.06 29 8 0.02 -0.02 0.00 0.06 0.07 0.07 -0.01 0.03 -0.06 30 1 0.01 -0.01 -0.01 0.04 -0.11 0.09 -0.04 -0.05 0.06 31 1 0.04 -0.03 0.01 0.04 -0.03 0.09 -0.12 0.09 0.01 32 1 -0.06 -0.04 -0.03 0.02 -0.13 -0.07 0.38 0.14 0.22 33 1 -0.04 -0.07 0.04 0.04 -0.17 -0.03 0.30 0.26 -0.22 34 1 -0.01 0.01 0.02 -0.06 0.01 -0.10 0.06 -0.08 -0.05 35 8 0.00 0.01 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.06 36 6 -0.01 -0.01 0.01 0.09 0.06 -0.01 -0.06 -0.03 0.02 37 1 0.14 0.07 0.07 0.14 0.04 0.00 0.05 0.02 0.06 38 1 0.00 -0.11 -0.17 0.08 0.14 -0.05 -0.05 -0.12 -0.11 39 1 -0.18 -0.02 0.10 0.14 0.03 0.01 -0.20 -0.02 0.06 40 1 0.02 0.00 -0.02 0.00 -0.03 0.04 -0.05 0.04 0.02 41 1 0.02 0.00 -0.02 -0.01 0.08 0.10 -0.06 0.00 0.04 42 1 -0.05 0.11 0.02 -0.17 0.45 0.04 -0.10 0.10 0.04 43 1 -0.01 0.03 0.12 -0.01 0.15 0.41 -0.04 0.00 0.17 13 14 15 A A A Frequencies -- 286.7102 302.4396 312.6532 Red. masses -- 3.4299 3.4446 4.9767 Frc consts -- 0.1661 0.1856 0.2866 IR Inten -- 0.1903 0.2650 4.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.09 0.04 0.09 0.08 -0.01 0.01 0.03 2 6 -0.02 0.03 0.12 0.01 -0.05 0.05 0.03 -0.08 -0.08 3 6 -0.02 -0.04 -0.01 -0.06 -0.03 0.00 0.02 -0.04 -0.03 4 6 0.00 -0.04 -0.06 -0.07 -0.02 -0.03 -0.02 0.03 0.07 5 6 -0.01 0.05 0.04 -0.08 0.00 -0.03 -0.01 0.05 0.11 6 6 0.00 0.07 0.11 -0.01 -0.07 0.01 -0.01 0.08 0.18 7 6 -0.02 0.06 0.15 0.00 -0.07 0.02 0.04 -0.02 -0.03 8 6 0.01 -0.01 0.05 0.00 -0.04 0.06 0.03 -0.01 -0.06 9 6 0.02 -0.01 0.02 0.01 0.01 0.04 0.01 0.00 -0.04 10 6 -0.01 -0.03 -0.03 0.10 0.05 -0.01 -0.01 -0.03 0.00 11 1 0.04 -0.06 -0.07 0.10 0.06 -0.01 -0.01 -0.02 0.00 12 7 -0.04 0.02 -0.08 0.11 0.06 -0.03 0.00 -0.09 0.02 13 6 0.03 0.09 -0.17 0.07 0.04 0.02 0.02 -0.03 -0.01 14 1 0.13 -0.04 -0.34 0.07 0.04 0.06 -0.09 0.04 -0.02 15 1 0.11 0.33 -0.19 0.02 0.03 -0.01 0.03 -0.11 0.02 16 6 -0.12 0.01 -0.01 0.06 0.04 0.06 0.18 0.08 -0.04 17 1 -0.20 -0.04 0.10 0.10 0.07 0.00 0.28 0.23 -0.22 18 1 -0.26 0.07 -0.08 0.07 0.08 0.15 0.32 0.09 0.16 19 6 0.00 0.02 0.06 0.12 -0.03 -0.19 -0.07 0.02 -0.01 20 1 0.16 -0.02 0.19 -0.09 -0.06 -0.30 -0.09 0.11 -0.08 21 1 0.03 -0.01 -0.05 0.15 0.00 -0.14 -0.19 0.03 0.06 22 1 -0.15 0.12 0.16 0.29 -0.13 -0.31 -0.02 0.03 -0.06 23 6 -0.02 -0.05 0.03 -0.03 -0.01 0.03 0.01 0.03 -0.05 24 6 0.03 -0.03 -0.01 0.02 -0.01 -0.04 -0.05 0.03 0.02 25 6 0.07 -0.03 -0.08 -0.01 -0.03 0.01 0.03 0.00 -0.06 26 6 0.08 -0.02 -0.04 -0.02 -0.07 0.05 0.01 0.00 -0.02 27 1 0.11 -0.07 -0.06 -0.01 -0.08 0.04 -0.09 -0.08 -0.10 28 8 0.06 -0.01 0.00 -0.01 -0.07 0.03 -0.12 0.09 0.26 29 8 0.04 -0.13 -0.10 0.00 0.03 0.01 -0.03 -0.15 -0.12 30 1 -0.01 -0.03 -0.03 0.06 0.08 -0.09 -0.13 -0.09 0.08 31 1 0.08 -0.04 0.03 0.04 -0.10 -0.11 -0.07 0.15 0.11 32 1 -0.08 -0.06 -0.04 -0.07 0.00 0.00 0.04 0.02 -0.02 33 1 -0.06 -0.08 0.09 -0.06 -0.01 0.08 0.02 0.05 -0.07 34 1 0.02 0.00 0.04 -0.05 0.06 0.01 0.03 -0.02 -0.03 35 8 0.00 0.02 -0.01 -0.08 0.07 -0.05 0.04 0.00 -0.13 36 6 -0.06 -0.01 0.00 -0.15 0.06 -0.05 -0.02 0.02 -0.03 37 1 -0.09 -0.01 -0.01 -0.16 0.09 -0.05 -0.16 0.03 -0.08 38 1 -0.05 -0.05 0.02 -0.14 -0.02 -0.05 -0.02 0.03 0.11 39 1 -0.08 0.01 -0.02 -0.21 0.07 -0.05 0.06 0.01 -0.06 40 1 0.01 -0.11 -0.17 -0.06 -0.03 -0.03 -0.01 0.01 0.06 41 1 -0.02 -0.12 -0.10 -0.12 -0.05 0.01 0.03 -0.06 -0.06 42 1 0.02 0.19 0.06 -0.01 0.29 0.03 -0.15 0.17 0.00 43 1 -0.04 0.02 0.20 0.07 0.08 0.28 0.05 0.02 0.23 16 17 18 A A A Frequencies -- 332.4379 345.0874 369.6490 Red. masses -- 3.6048 4.6260 4.7592 Frc consts -- 0.2347 0.3246 0.3831 IR Inten -- 2.4102 2.5162 1.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 -0.03 0.03 -0.05 0.04 -0.06 0.03 2 6 -0.10 0.15 0.11 -0.02 -0.11 -0.09 -0.01 0.07 0.15 3 6 -0.04 0.06 0.05 -0.04 -0.03 0.02 -0.06 0.12 0.16 4 6 0.00 -0.12 -0.09 -0.05 0.02 0.06 0.04 -0.11 -0.19 5 6 -0.05 -0.08 -0.02 -0.02 -0.05 -0.04 0.06 -0.07 -0.16 6 6 -0.10 0.02 0.02 -0.01 -0.06 -0.09 0.08 -0.07 -0.07 7 6 -0.09 0.08 0.04 -0.02 -0.11 -0.09 0.08 -0.08 -0.05 8 6 -0.03 0.02 -0.01 -0.01 -0.05 0.02 0.04 -0.04 -0.04 9 6 -0.01 0.00 0.00 -0.07 0.07 0.05 0.00 0.00 -0.03 10 6 0.00 0.02 -0.01 -0.05 0.11 0.01 0.00 -0.02 0.00 11 1 -0.02 0.03 0.02 -0.05 0.08 0.03 0.02 -0.02 -0.03 12 7 0.04 0.00 0.01 -0.07 0.16 -0.01 -0.01 -0.04 -0.02 13 6 0.01 0.03 0.04 -0.04 0.03 0.02 0.03 -0.05 -0.06 14 1 -0.08 0.11 0.09 0.01 0.01 0.07 0.04 -0.07 -0.10 15 1 -0.04 -0.06 0.04 -0.03 0.00 0.03 0.09 -0.01 -0.04 16 6 0.12 0.10 0.04 -0.08 -0.04 0.00 0.02 -0.05 -0.08 17 1 0.23 0.23 -0.13 -0.15 -0.08 0.08 -0.01 -0.08 -0.04 18 1 0.24 0.14 0.24 -0.13 -0.05 -0.08 0.00 -0.06 -0.12 19 6 0.02 0.00 -0.06 0.03 -0.05 -0.05 -0.03 0.00 0.01 20 1 -0.05 -0.01 -0.11 -0.09 -0.17 -0.04 0.00 0.04 0.01 21 1 0.01 0.00 -0.05 0.22 -0.03 -0.07 -0.05 0.00 0.04 22 1 0.09 -0.02 -0.12 0.07 -0.16 -0.07 -0.04 0.00 0.02 23 6 0.05 -0.03 0.03 -0.01 0.10 0.08 -0.07 0.04 -0.06 24 6 0.04 -0.07 0.01 0.03 0.13 0.14 -0.05 0.12 0.03 25 6 0.06 -0.04 -0.06 0.17 0.03 -0.04 -0.01 0.07 0.03 26 6 -0.02 -0.01 -0.08 0.11 -0.03 0.00 0.04 0.01 0.07 27 1 -0.04 -0.05 -0.11 0.16 -0.10 -0.03 0.01 -0.01 0.05 28 8 -0.07 0.02 -0.01 0.03 0.05 0.04 -0.01 0.07 0.18 29 8 0.06 -0.06 -0.04 0.13 -0.13 -0.09 -0.05 -0.04 -0.02 30 1 -0.03 -0.09 0.00 -0.20 -0.03 0.16 -0.06 0.03 0.09 31 1 0.06 -0.03 0.07 0.08 0.29 0.34 -0.06 0.19 0.08 32 1 0.09 -0.04 0.07 -0.03 0.12 0.09 -0.12 0.04 -0.12 33 1 0.09 -0.01 -0.02 0.04 0.02 0.06 -0.10 -0.02 0.00 34 1 -0.03 0.01 -0.01 -0.10 0.08 0.01 0.03 -0.02 -0.02 35 8 -0.08 -0.06 0.07 -0.04 -0.06 0.02 0.00 0.10 0.08 36 6 0.13 0.00 0.03 0.06 -0.02 0.02 -0.09 0.02 0.00 37 1 0.25 -0.05 0.06 0.09 -0.04 0.03 -0.06 0.01 0.00 38 1 0.11 0.18 -0.07 0.04 0.08 0.00 -0.07 -0.12 -0.05 39 1 0.22 -0.04 0.05 0.12 -0.04 0.03 -0.22 0.08 -0.03 40 1 0.04 -0.22 -0.18 -0.09 0.12 0.17 0.03 -0.13 -0.25 41 1 0.00 0.06 0.04 -0.07 0.04 0.11 -0.14 0.22 0.30 42 1 0.12 -0.16 -0.01 -0.11 0.02 -0.05 0.24 -0.27 0.07 43 1 -0.14 -0.02 -0.25 0.08 0.08 -0.03 -0.02 -0.07 -0.24 19 20 21 A A A Frequencies -- 380.6885 413.7948 448.0712 Red. masses -- 3.4477 3.7268 3.0571 Frc consts -- 0.2944 0.3760 0.3616 IR Inten -- 3.0673 1.6639 2.9162 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.02 0.01 0.01 0.01 0.03 -0.01 0.00 2 6 0.06 0.01 0.05 0.05 0.03 -0.09 0.06 0.06 -0.03 3 6 0.05 0.00 0.00 0.05 0.10 0.00 0.09 0.06 -0.03 4 6 0.03 -0.02 -0.01 0.06 0.05 -0.02 0.06 0.01 0.02 5 6 0.01 0.01 0.02 0.02 -0.03 -0.08 -0.01 -0.03 0.00 6 6 0.05 -0.06 0.04 -0.01 0.00 -0.08 -0.02 -0.04 -0.02 7 6 0.05 -0.02 0.01 0.00 0.00 -0.08 -0.01 0.04 -0.02 8 6 -0.02 0.02 -0.05 -0.02 0.03 0.04 -0.03 0.02 0.01 9 6 -0.03 0.04 -0.05 0.03 -0.07 0.09 -0.05 0.02 0.10 10 6 -0.04 0.10 0.01 0.05 -0.04 0.05 -0.01 -0.02 0.03 11 1 -0.04 0.17 -0.01 0.06 -0.06 0.05 0.02 -0.01 -0.01 12 7 -0.10 0.10 0.03 0.01 0.03 0.00 -0.01 -0.10 0.03 13 6 -0.13 0.03 0.08 -0.06 0.05 0.05 0.11 -0.03 -0.09 14 1 -0.23 0.15 0.23 -0.03 0.05 0.10 0.22 -0.21 -0.37 15 1 -0.18 -0.19 0.13 -0.11 0.03 0.03 0.25 0.29 -0.10 16 6 -0.02 0.06 -0.05 -0.12 0.00 0.04 0.00 -0.07 0.04 17 1 0.00 0.11 -0.09 -0.19 -0.11 0.16 -0.03 -0.12 0.10 18 1 0.05 0.04 0.01 -0.21 -0.02 -0.11 -0.07 -0.06 -0.03 19 6 -0.04 -0.01 0.09 0.03 0.00 0.01 -0.07 -0.04 -0.03 20 1 0.00 -0.08 0.17 0.05 -0.03 0.05 -0.12 0.02 -0.10 21 1 0.07 -0.01 0.03 0.06 -0.01 -0.03 -0.17 -0.04 0.02 22 1 -0.13 -0.01 0.16 0.00 0.03 0.03 0.02 -0.03 -0.10 23 6 0.05 -0.05 0.00 0.08 -0.05 0.09 0.00 0.08 0.15 24 6 0.05 -0.09 0.02 0.05 -0.13 -0.10 -0.03 0.02 0.04 25 6 0.06 -0.07 -0.03 -0.02 -0.10 0.01 0.03 0.00 -0.07 26 6 -0.05 -0.06 -0.05 -0.03 0.01 0.04 -0.08 -0.02 -0.10 27 1 -0.12 -0.08 -0.08 -0.04 0.03 0.05 -0.13 -0.09 -0.16 28 8 -0.03 -0.11 0.02 -0.11 0.11 0.11 -0.11 -0.05 -0.01 29 8 0.09 0.00 0.00 -0.05 -0.07 -0.14 0.07 0.01 0.05 30 1 -0.03 -0.11 0.00 0.25 0.15 -0.23 -0.20 -0.02 -0.01 31 1 0.06 -0.06 0.06 0.06 -0.39 -0.34 0.02 0.07 0.15 32 1 0.10 -0.08 0.02 0.14 0.00 0.21 0.06 0.14 0.27 33 1 0.09 -0.07 -0.04 0.11 0.08 -0.02 0.05 0.17 0.03 34 1 -0.03 0.04 -0.04 0.03 -0.06 0.10 -0.05 0.04 0.13 35 8 0.02 0.10 -0.05 0.00 0.01 0.02 -0.01 0.04 -0.03 36 6 -0.12 0.06 -0.05 0.01 0.01 0.00 -0.04 0.05 -0.03 37 1 -0.19 0.10 -0.07 0.02 0.00 0.00 -0.05 0.06 -0.03 38 1 -0.11 -0.10 -0.01 0.01 0.02 -0.01 -0.03 0.00 -0.02 39 1 -0.23 0.10 -0.07 0.01 0.01 0.00 -0.07 0.05 -0.03 40 1 0.07 -0.07 -0.02 0.07 0.09 0.08 0.12 -0.02 0.09 41 1 0.04 -0.03 -0.03 0.05 0.18 0.09 0.13 0.07 -0.02 42 1 0.19 -0.26 0.03 -0.08 0.07 0.00 0.03 -0.08 0.01 43 1 0.14 0.04 -0.30 -0.02 -0.02 0.12 0.00 -0.02 -0.07 22 23 24 A A A Frequencies -- 464.5259 479.0797 489.1737 Red. masses -- 2.9141 3.3145 3.0632 Frc consts -- 0.3705 0.4482 0.4319 IR Inten -- 1.8410 4.0487 1.7699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.08 -0.06 0.04 -0.04 0.09 0.03 -0.02 2 6 -0.05 -0.02 0.02 -0.05 0.03 0.02 0.07 0.02 0.00 3 6 -0.04 -0.03 0.01 -0.03 0.00 0.01 0.07 0.02 -0.05 4 6 -0.02 -0.01 -0.01 0.00 -0.03 -0.04 0.03 0.05 0.01 5 6 0.07 0.04 0.02 0.03 0.06 0.07 -0.08 0.00 -0.01 6 6 0.04 0.03 0.00 0.00 0.07 0.06 -0.05 0.00 0.00 7 6 0.03 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 -0.02 0.01 8 6 -0.01 0.01 -0.05 0.04 -0.05 -0.06 -0.02 -0.04 0.01 9 6 0.00 -0.04 -0.04 -0.08 0.03 0.06 -0.02 0.02 -0.08 10 6 -0.05 0.00 0.13 -0.09 0.08 -0.02 0.00 0.11 0.04 11 1 -0.11 0.05 0.17 -0.08 0.04 -0.02 -0.01 0.20 0.01 12 7 0.00 0.06 0.12 -0.08 0.11 -0.02 -0.04 -0.07 0.12 13 6 0.08 0.14 0.05 0.07 -0.10 -0.07 0.06 0.05 -0.01 14 1 0.12 0.07 -0.11 0.10 -0.13 -0.10 0.10 -0.06 -0.27 15 1 0.19 0.26 0.09 0.18 -0.08 0.00 0.21 0.28 0.02 16 6 -0.05 0.03 -0.05 0.10 -0.09 -0.11 -0.01 0.02 0.03 17 1 -0.05 -0.20 0.05 0.10 -0.01 -0.15 0.03 -0.03 0.00 18 1 -0.22 0.07 -0.19 0.18 -0.12 -0.05 -0.06 0.07 0.05 19 6 -0.02 -0.04 -0.12 -0.02 -0.02 -0.02 -0.12 -0.05 0.00 20 1 -0.30 -0.15 -0.22 -0.11 -0.09 -0.03 -0.21 -0.03 -0.07 21 1 -0.02 -0.06 -0.17 0.11 0.00 -0.03 -0.23 -0.06 0.01 22 1 0.22 -0.06 -0.31 0.01 -0.11 -0.04 0.00 -0.01 -0.10 23 6 0.03 -0.04 -0.08 -0.01 0.04 0.13 -0.01 -0.04 -0.08 24 6 -0.01 -0.06 -0.01 0.01 -0.04 -0.02 0.05 0.01 0.00 25 6 0.00 0.00 -0.03 -0.02 -0.12 0.12 0.01 -0.04 0.09 26 6 -0.02 0.03 -0.05 0.03 -0.05 0.06 0.06 -0.02 0.11 27 1 -0.04 0.01 -0.06 -0.01 0.10 0.14 0.10 0.06 0.17 28 8 -0.02 0.02 0.00 0.03 0.01 0.00 0.07 0.02 0.00 29 8 0.01 0.01 0.02 -0.02 0.04 -0.03 -0.02 -0.02 -0.07 30 1 -0.04 -0.14 0.04 0.19 0.27 -0.19 0.19 0.08 0.00 31 1 -0.03 0.02 0.05 0.00 -0.33 -0.31 0.01 -0.08 -0.12 32 1 0.07 -0.06 -0.05 0.08 0.11 0.28 -0.06 -0.08 -0.17 33 1 0.05 -0.03 -0.11 0.10 0.10 -0.04 -0.02 -0.15 -0.01 34 1 0.07 -0.11 -0.03 -0.08 0.07 0.11 -0.07 0.03 -0.14 35 8 0.10 0.03 0.01 0.06 0.00 -0.01 -0.12 -0.05 -0.02 36 6 0.02 -0.04 0.02 0.02 -0.03 0.01 0.00 0.02 -0.01 37 1 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.05 0.00 0.01 38 1 0.03 -0.12 0.05 0.02 -0.06 0.04 -0.02 0.16 -0.05 39 1 -0.04 0.00 0.00 0.00 -0.01 0.00 0.09 -0.03 0.02 40 1 -0.07 0.02 -0.08 -0.01 -0.09 -0.17 0.09 0.01 0.06 41 1 -0.04 -0.03 0.01 0.00 -0.03 -0.03 0.04 -0.01 -0.07 42 1 -0.11 -0.17 0.10 -0.01 -0.02 -0.02 0.13 -0.23 0.03 43 1 -0.07 -0.06 0.00 -0.04 0.06 -0.11 0.15 0.09 -0.29 25 26 27 A A A Frequencies -- 508.6201 524.0926 552.7021 Red. masses -- 4.4575 3.9286 4.1712 Frc consts -- 0.6794 0.6358 0.7507 IR Inten -- 3.9426 0.7074 7.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.14 -0.10 0.05 -0.09 -0.12 0.02 -0.04 2 6 -0.08 -0.06 0.00 -0.08 0.02 -0.05 -0.07 0.14 0.00 3 6 -0.03 -0.10 0.06 -0.09 0.00 -0.05 0.10 0.00 0.02 4 6 0.00 0.00 0.04 -0.12 -0.05 0.06 0.07 -0.13 0.08 5 6 0.15 -0.01 -0.05 -0.02 -0.08 -0.01 0.00 -0.01 0.17 6 6 0.05 -0.02 -0.10 0.06 -0.10 0.02 -0.04 -0.07 -0.04 7 6 -0.05 0.00 0.07 0.08 0.10 0.01 -0.05 0.01 -0.09 8 6 -0.08 0.00 0.11 0.15 0.15 -0.01 -0.03 0.00 -0.04 9 6 -0.06 0.08 -0.08 0.23 0.18 0.01 -0.03 -0.06 0.00 10 6 -0.06 0.09 -0.13 0.01 0.05 0.00 -0.01 -0.08 0.01 11 1 -0.12 0.11 -0.08 0.02 -0.14 0.07 -0.06 -0.09 0.06 12 7 0.03 -0.10 0.02 -0.01 -0.04 0.03 0.07 -0.06 0.01 13 6 0.02 -0.03 0.01 0.03 0.00 -0.01 -0.01 0.05 0.04 14 1 0.10 -0.13 -0.13 0.02 -0.01 -0.06 -0.07 0.13 0.13 15 1 0.01 0.20 -0.08 0.07 0.02 0.01 -0.09 -0.08 0.03 16 6 0.00 0.01 0.22 0.00 -0.01 -0.04 -0.04 0.03 -0.04 17 1 0.07 0.13 0.09 -0.13 -0.15 0.16 -0.04 -0.10 0.02 18 1 0.06 0.05 0.37 -0.09 -0.09 -0.31 -0.13 0.04 -0.14 19 6 -0.02 -0.01 0.01 -0.04 -0.01 0.01 0.06 0.01 -0.02 20 1 0.01 0.07 -0.03 -0.06 0.02 -0.02 0.05 0.03 -0.04 21 1 -0.12 -0.01 0.07 -0.09 -0.01 0.03 -0.02 -0.01 -0.03 22 1 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 -0.05 23 6 0.01 -0.05 -0.01 0.02 0.00 0.04 0.00 0.01 0.01 24 6 0.04 -0.04 -0.01 0.03 -0.02 -0.01 0.10 0.15 0.08 25 6 0.01 -0.01 0.00 0.00 -0.04 0.02 0.03 0.03 0.10 26 6 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 -0.01 0.10 27 1 0.07 -0.02 0.02 -0.19 0.02 -0.01 -0.04 0.08 0.15 28 8 -0.04 0.05 0.01 0.00 -0.10 0.09 0.01 -0.06 -0.07 29 8 0.00 -0.03 -0.04 0.00 -0.01 -0.02 -0.04 -0.06 -0.10 30 1 0.10 0.04 -0.05 0.05 0.05 -0.05 0.19 0.16 0.11 31 1 0.07 -0.12 -0.06 0.02 -0.08 -0.07 0.09 0.12 0.03 32 1 0.00 -0.09 -0.06 -0.10 -0.17 -0.25 -0.12 0.08 -0.05 33 1 0.01 -0.09 0.01 -0.18 -0.05 0.32 0.02 -0.16 0.07 34 1 -0.17 0.14 -0.16 0.27 0.19 0.10 -0.01 -0.08 0.00 35 8 0.19 0.10 0.02 -0.04 -0.01 0.02 0.06 0.06 -0.07 36 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.06 0.06 -0.04 37 1 -0.11 0.01 -0.02 0.02 -0.02 0.01 -0.14 0.09 -0.07 38 1 0.02 -0.25 0.08 -0.01 0.02 -0.02 -0.05 -0.07 0.03 39 1 -0.16 0.06 -0.04 0.00 -0.01 0.00 -0.12 0.08 -0.05 40 1 -0.13 0.15 0.05 -0.14 0.01 0.14 0.17 -0.30 -0.01 41 1 -0.04 -0.08 0.09 -0.01 0.03 -0.05 0.33 -0.04 -0.10 42 1 0.01 0.06 -0.13 -0.08 -0.06 -0.07 -0.09 0.02 -0.04 43 1 0.01 0.14 -0.19 -0.09 0.07 -0.18 -0.28 -0.07 -0.03 28 29 30 A A A Frequencies -- 563.3707 594.4539 595.9662 Red. masses -- 4.3105 3.4236 4.1239 Frc consts -- 0.8061 0.7128 0.8630 IR Inten -- 3.1459 11.1649 2.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.12 -0.11 0.02 -0.05 0.02 0.06 -0.02 2 6 -0.04 0.13 0.21 -0.03 0.08 -0.05 -0.04 0.07 0.06 3 6 0.03 -0.15 -0.20 0.11 0.02 0.00 -0.06 0.02 -0.05 4 6 -0.05 0.16 0.13 0.09 -0.02 0.06 -0.03 0.06 -0.08 5 6 0.01 0.00 -0.05 0.01 -0.06 -0.01 -0.02 0.18 0.14 6 6 0.05 -0.12 -0.21 -0.04 -0.01 -0.03 0.01 -0.01 -0.07 7 6 -0.01 0.05 0.08 -0.05 0.05 0.01 0.02 -0.10 -0.12 8 6 -0.01 0.00 -0.03 0.05 -0.07 0.08 0.01 -0.06 0.02 9 6 -0.02 -0.03 0.00 0.10 -0.04 0.02 0.02 0.04 0.02 10 6 -0.01 -0.02 0.02 -0.01 -0.04 0.05 0.08 0.02 0.00 11 1 0.02 0.03 -0.04 0.01 -0.18 0.08 0.09 -0.01 -0.01 12 7 -0.01 0.06 -0.04 -0.08 0.14 -0.04 0.07 -0.13 0.01 13 6 0.02 -0.04 -0.04 0.00 -0.03 -0.02 -0.05 0.05 0.01 14 1 0.01 -0.02 0.01 0.09 -0.12 -0.07 -0.13 0.13 0.06 15 1 0.03 -0.09 -0.01 0.06 0.10 -0.02 -0.14 -0.04 -0.02 16 6 0.04 -0.03 -0.06 0.03 -0.03 0.08 -0.06 0.05 0.01 17 1 0.08 0.05 -0.13 0.05 0.17 -0.03 -0.12 -0.07 0.12 18 1 0.11 -0.03 0.03 0.15 -0.02 0.26 -0.20 0.08 -0.11 19 6 0.03 0.02 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.02 20 1 0.03 -0.02 0.01 -0.07 -0.08 0.02 0.11 0.10 0.01 21 1 0.10 0.02 -0.02 0.15 0.02 -0.04 -0.13 -0.01 0.06 22 1 0.01 -0.02 0.01 -0.03 -0.07 0.00 -0.02 0.07 0.04 23 6 0.00 -0.01 -0.01 -0.03 0.01 -0.15 -0.07 0.08 0.00 24 6 0.03 0.03 0.02 -0.10 -0.05 -0.07 -0.11 -0.02 -0.06 25 6 0.01 0.01 0.03 0.01 -0.09 -0.01 0.04 -0.16 0.00 26 6 -0.02 0.01 0.01 0.07 -0.08 0.06 0.01 -0.12 0.06 27 1 -0.07 0.02 0.01 0.15 -0.07 0.08 0.07 -0.06 0.11 28 8 -0.08 0.05 0.06 0.01 0.04 0.04 -0.04 0.02 0.04 29 8 -0.01 -0.02 -0.03 0.06 0.05 0.05 0.12 0.05 0.03 30 1 0.06 0.04 0.03 -0.24 -0.25 0.02 -0.32 -0.09 -0.10 31 1 0.02 0.01 0.00 -0.21 0.18 0.03 -0.18 0.10 -0.01 32 1 -0.01 0.02 0.01 -0.09 -0.04 -0.25 -0.10 0.06 -0.04 33 1 0.03 -0.04 -0.02 -0.16 0.04 0.00 -0.15 0.13 0.06 34 1 0.01 -0.05 0.02 0.13 -0.13 -0.04 -0.06 0.09 -0.03 35 8 0.00 -0.02 0.01 0.00 0.03 -0.02 0.06 -0.03 -0.01 36 6 0.02 -0.02 0.01 -0.04 0.04 -0.03 0.06 -0.06 0.03 37 1 0.03 -0.03 0.01 -0.06 0.05 -0.03 0.05 -0.05 0.03 38 1 0.02 0.01 0.00 -0.03 -0.01 -0.01 0.05 -0.03 0.04 39 1 0.04 -0.02 0.01 -0.06 0.05 -0.03 0.08 -0.07 0.04 40 1 -0.10 0.26 0.23 0.14 -0.03 0.14 -0.02 -0.08 -0.33 41 1 0.05 -0.37 -0.45 0.23 0.06 0.00 -0.08 -0.13 -0.22 42 1 0.25 -0.17 0.16 -0.15 0.01 -0.05 0.13 -0.07 0.00 43 1 -0.11 -0.08 -0.10 -0.20 -0.03 -0.02 -0.04 0.04 -0.18 31 32 33 A A A Frequencies -- 613.0265 630.3749 651.0885 Red. masses -- 5.4286 4.1001 4.2212 Frc consts -- 1.2020 0.9599 1.0543 IR Inten -- 2.9409 1.6363 5.6582 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.01 -0.02 -0.01 0.01 -0.10 0.05 -0.07 2 6 -0.05 -0.01 0.09 0.03 0.06 -0.04 -0.02 0.11 0.01 3 6 0.02 -0.13 0.11 -0.06 0.17 -0.09 0.02 0.05 -0.09 4 6 -0.01 -0.15 0.07 -0.03 0.07 -0.13 -0.01 0.03 0.03 5 6 -0.06 0.05 0.20 -0.03 0.16 0.12 -0.01 -0.03 -0.01 6 6 -0.02 -0.05 -0.14 0.06 -0.08 -0.01 0.09 -0.08 0.05 7 6 -0.01 -0.14 -0.15 0.06 -0.03 -0.08 0.06 0.00 -0.03 8 6 0.06 0.00 0.04 -0.02 0.00 0.06 0.00 0.02 0.00 9 6 0.12 0.02 0.05 0.02 -0.03 -0.01 -0.16 -0.07 -0.02 10 6 0.07 0.07 0.02 -0.02 -0.02 0.00 -0.11 0.00 -0.08 11 1 0.13 -0.01 -0.01 -0.01 -0.03 -0.01 -0.18 0.08 -0.02 12 7 -0.06 0.04 0.00 -0.06 0.11 -0.04 0.04 -0.05 0.01 13 6 0.00 -0.03 -0.02 0.00 -0.06 0.00 0.01 0.03 0.03 14 1 0.06 -0.10 -0.10 0.18 -0.24 -0.13 -0.04 0.08 0.08 15 1 0.07 0.07 -0.01 0.06 0.23 -0.05 -0.07 -0.03 0.00 16 6 0.01 -0.03 0.02 0.00 -0.05 0.17 -0.02 0.02 0.02 17 1 -0.05 0.01 0.07 0.03 0.16 0.05 -0.05 -0.08 0.10 18 1 0.04 -0.07 -0.03 0.18 -0.08 0.31 -0.10 0.03 -0.07 19 6 -0.05 -0.01 0.02 -0.02 0.01 0.00 0.03 0.00 -0.02 20 1 -0.04 -0.02 0.04 -0.04 -0.06 0.02 0.01 0.01 -0.04 21 1 0.00 0.00 0.03 0.13 0.03 -0.02 -0.03 -0.01 -0.01 22 1 -0.08 -0.04 0.05 -0.04 -0.07 0.02 0.06 0.02 -0.04 23 6 0.07 -0.07 0.04 0.07 -0.06 -0.05 -0.04 -0.04 0.02 24 6 -0.01 -0.10 -0.04 0.10 0.05 0.04 -0.08 -0.09 -0.04 25 6 -0.07 0.18 -0.13 -0.02 0.11 -0.02 -0.02 0.10 -0.10 26 6 0.07 0.13 -0.10 -0.08 -0.03 0.01 0.11 0.03 -0.01 27 1 0.20 -0.04 -0.18 -0.12 -0.12 -0.06 0.12 -0.12 -0.12 28 8 0.00 0.15 -0.02 -0.02 -0.14 0.04 0.21 -0.05 0.17 29 8 -0.10 0.00 0.06 -0.07 -0.04 -0.02 -0.01 0.01 0.07 30 1 0.09 -0.05 -0.03 0.15 -0.06 0.14 -0.04 -0.02 -0.08 31 1 0.10 -0.18 -0.01 0.12 0.12 0.13 0.04 -0.19 -0.02 32 1 0.19 -0.14 0.09 -0.01 -0.07 -0.14 0.23 0.06 0.40 33 1 0.03 0.12 -0.01 0.05 -0.18 0.04 0.17 0.20 -0.38 34 1 0.07 0.06 0.03 0.03 -0.08 -0.06 -0.18 -0.01 0.02 35 8 -0.04 -0.02 -0.06 0.03 -0.03 0.00 -0.05 -0.02 0.00 36 6 -0.04 0.04 -0.03 0.06 -0.06 0.03 -0.02 0.00 0.00 37 1 -0.04 0.05 -0.03 0.06 -0.06 0.03 0.00 -0.01 0.00 38 1 -0.04 0.08 -0.02 0.05 -0.01 0.03 -0.02 0.04 -0.02 39 1 0.01 0.01 -0.01 0.09 -0.07 0.04 0.01 -0.01 0.00 40 1 0.04 -0.32 -0.14 0.04 -0.09 -0.30 0.04 -0.01 0.09 41 1 0.11 -0.22 -0.02 -0.09 0.09 -0.17 0.11 0.03 -0.15 42 1 0.18 -0.12 0.03 -0.03 0.00 0.00 -0.03 0.06 -0.07 43 1 0.07 0.10 -0.23 -0.05 -0.03 0.02 -0.17 0.02 -0.08 34 35 36 A A A Frequencies -- 697.6410 722.0231 742.2639 Red. masses -- 5.3415 4.2428 5.1365 Frc consts -- 1.5317 1.3032 1.6674 IR Inten -- 0.9652 2.6527 2.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.12 -0.11 0.01 -0.12 0.14 0.02 -0.11 2 6 0.06 -0.09 -0.01 -0.01 -0.09 0.05 0.05 -0.04 -0.12 3 6 0.02 0.02 0.10 0.10 -0.08 0.15 -0.10 0.13 0.02 4 6 0.03 -0.08 0.00 0.22 0.18 -0.10 -0.11 -0.11 -0.02 5 6 -0.06 0.06 0.15 -0.01 0.14 -0.02 -0.03 0.03 0.12 6 6 0.09 -0.11 -0.15 0.03 -0.02 -0.09 0.02 -0.16 -0.19 7 6 0.08 0.07 0.05 -0.02 -0.02 0.12 -0.09 0.21 0.23 8 6 -0.02 0.21 -0.04 0.02 -0.04 0.03 -0.01 -0.05 0.00 9 6 -0.08 0.10 -0.08 0.05 0.04 0.00 -0.03 -0.11 0.03 10 6 -0.16 -0.06 -0.07 -0.09 -0.04 -0.07 0.10 -0.03 -0.02 11 1 -0.20 0.08 -0.07 -0.15 -0.18 0.03 0.12 0.00 -0.04 12 7 0.02 0.00 -0.03 -0.01 0.01 0.01 -0.04 0.04 0.03 13 6 0.01 -0.05 0.02 0.07 0.06 0.03 0.06 0.07 0.04 14 1 0.12 -0.15 -0.03 -0.09 0.22 0.17 -0.04 0.16 0.08 15 1 -0.04 0.14 -0.08 0.01 -0.21 0.09 0.12 -0.12 0.14 16 6 0.00 0.00 0.12 0.05 0.01 -0.07 0.05 -0.01 -0.11 17 1 -0.02 0.04 0.12 0.03 -0.20 0.05 0.11 -0.14 -0.11 18 1 0.10 -0.12 0.05 -0.15 0.08 -0.20 -0.07 0.09 -0.09 19 6 0.06 0.03 -0.03 -0.03 -0.02 0.00 -0.11 -0.05 0.04 20 1 0.04 0.01 -0.03 -0.10 -0.05 -0.02 -0.14 -0.07 0.03 21 1 0.09 0.03 -0.03 -0.04 -0.03 -0.02 -0.11 -0.06 0.02 22 1 0.06 0.00 -0.03 0.02 -0.01 -0.04 -0.09 -0.04 0.01 23 6 -0.05 0.04 -0.05 0.04 0.00 0.05 -0.04 -0.02 -0.02 24 6 -0.05 -0.05 -0.02 0.03 0.02 0.01 -0.03 0.01 -0.02 25 6 0.07 -0.15 0.07 -0.03 0.04 -0.03 0.01 0.03 -0.01 26 6 -0.02 0.13 -0.02 -0.03 -0.07 -0.01 0.06 -0.01 0.04 27 1 -0.14 0.32 0.08 -0.03 -0.15 -0.06 0.09 -0.03 0.04 28 8 0.04 0.09 0.01 -0.04 -0.05 0.04 -0.01 0.03 0.03 29 8 0.10 0.00 -0.04 -0.04 0.00 0.02 0.00 0.00 0.01 30 1 -0.08 0.02 -0.09 0.02 0.02 0.01 -0.02 -0.03 0.02 31 1 -0.15 -0.07 -0.15 0.06 0.01 0.05 0.00 0.02 0.03 32 1 -0.05 0.00 -0.10 -0.01 -0.05 -0.05 0.04 0.09 0.17 33 1 -0.05 0.00 -0.02 -0.02 -0.04 0.14 0.05 0.08 -0.18 34 1 0.05 0.03 0.01 0.08 0.02 0.02 -0.06 -0.06 0.05 35 8 -0.10 -0.06 -0.03 -0.09 -0.06 0.00 0.07 0.03 0.00 36 6 -0.03 0.04 -0.02 -0.01 0.03 -0.01 0.02 -0.03 0.02 37 1 0.03 0.02 0.00 0.06 0.00 0.01 -0.02 -0.02 0.00 38 1 -0.05 0.15 -0.06 -0.03 0.17 -0.07 0.03 -0.10 0.05 39 1 0.05 -0.01 0.01 0.08 -0.02 0.02 -0.02 0.00 -0.01 40 1 0.10 -0.24 -0.13 0.19 0.11 -0.29 -0.07 -0.18 -0.08 41 1 0.07 -0.04 0.02 -0.03 -0.24 0.01 -0.01 -0.01 -0.16 42 1 -0.05 0.01 0.08 -0.12 0.20 -0.15 -0.02 0.33 -0.18 43 1 0.07 -0.15 0.26 -0.08 0.00 0.08 0.19 0.02 0.22 37 38 39 A A A Frequencies -- 764.9403 815.3082 820.3986 Red. masses -- 3.4207 1.8578 2.0796 Frc consts -- 1.1793 0.7276 0.8247 IR Inten -- 4.9080 12.8347 13.5348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.08 0.01 0.04 -0.08 -0.01 -0.07 0.03 2 6 0.01 -0.06 -0.10 -0.01 -0.01 0.00 0.01 0.00 -0.03 3 6 0.02 0.04 0.02 -0.02 0.00 0.10 -0.01 0.08 0.03 4 6 0.05 0.00 -0.05 -0.01 0.07 0.06 -0.02 0.03 0.07 5 6 -0.01 0.05 0.06 0.02 -0.02 -0.07 0.01 -0.05 -0.05 6 6 0.00 -0.06 -0.08 0.02 0.00 0.02 -0.01 0.00 0.00 7 6 -0.05 0.08 0.11 0.01 -0.01 -0.01 -0.01 0.00 0.00 8 6 -0.02 -0.05 0.02 -0.02 0.04 -0.04 0.01 -0.07 -0.02 9 6 0.02 0.04 -0.01 0.00 -0.05 0.04 0.01 0.07 -0.07 10 6 -0.01 0.12 0.16 0.04 0.01 0.05 0.02 -0.01 0.01 11 1 -0.03 0.13 0.18 0.02 -0.01 0.09 0.02 -0.01 0.01 12 7 0.06 -0.08 0.04 0.01 0.00 0.05 0.00 -0.01 -0.01 13 6 -0.09 -0.09 -0.14 -0.04 -0.05 0.00 -0.03 0.05 0.01 14 1 -0.09 -0.09 -0.12 0.09 -0.18 -0.13 -0.03 0.05 0.00 15 1 -0.05 -0.10 -0.11 0.07 0.16 0.00 -0.06 0.06 -0.02 16 6 -0.08 0.01 -0.12 -0.06 0.00 -0.05 -0.01 -0.02 0.04 17 1 -0.06 0.33 -0.28 -0.01 0.19 -0.19 0.03 -0.01 0.01 18 1 0.10 0.04 0.16 0.15 -0.06 0.10 -0.03 0.03 0.10 19 6 0.14 0.06 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 20 1 0.17 0.10 -0.04 0.00 0.00 0.00 0.02 0.01 0.00 21 1 0.07 0.05 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 22 1 0.15 0.10 -0.04 0.05 0.02 -0.02 -0.02 0.00 0.01 23 6 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.02 0.02 24 6 0.00 -0.03 0.01 0.01 -0.01 -0.03 -0.03 0.03 0.08 25 6 -0.01 0.05 -0.03 0.02 0.00 -0.01 -0.02 -0.01 0.05 26 6 0.03 -0.03 0.01 -0.07 0.06 0.05 0.10 -0.07 -0.13 27 1 0.08 -0.12 -0.03 -0.15 0.14 0.08 0.14 -0.18 -0.19 28 8 0.01 -0.02 0.03 0.03 -0.02 0.01 -0.02 0.01 0.01 29 8 -0.02 0.00 0.02 0.02 -0.02 -0.02 -0.02 0.03 0.02 30 1 0.05 0.04 -0.02 -0.08 -0.12 0.01 0.18 0.31 -0.04 31 1 0.08 -0.11 0.01 0.00 0.09 0.06 -0.02 -0.24 -0.18 32 1 0.08 -0.08 0.03 -0.02 0.07 0.06 0.04 -0.11 -0.06 33 1 0.01 0.03 -0.02 0.00 0.05 -0.06 0.00 -0.04 0.06 34 1 -0.02 0.05 -0.05 0.03 -0.04 0.08 -0.02 0.07 -0.12 35 8 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.01 0.01 36 6 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 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 40 1 0.04 0.06 0.05 0.06 -0.26 -0.43 0.11 -0.32 -0.32 41 1 -0.01 0.14 0.14 0.09 -0.41 -0.39 0.15 -0.27 -0.43 42 1 -0.21 -0.37 0.15 -0.06 0.11 -0.10 -0.11 -0.02 0.02 43 1 0.01 0.09 -0.22 0.04 0.05 0.03 -0.01 -0.08 0.12 40 41 42 A A A Frequencies -- 832.1261 862.2660 875.3717 Red. masses -- 2.3607 3.0048 2.4215 Frc consts -- 0.9631 1.3163 1.0932 IR Inten -- 7.9486 4.2708 21.1530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.08 -0.03 -0.11 0.05 0.03 -0.03 -0.01 2 6 -0.04 0.01 0.03 -0.01 0.02 0.01 0.02 0.02 0.03 3 6 0.01 -0.09 0.00 0.02 0.02 -0.02 0.01 0.04 -0.04 4 6 0.03 -0.01 -0.06 0.03 0.02 -0.01 -0.01 -0.02 0.00 5 6 0.00 0.05 0.03 -0.01 0.00 0.00 -0.02 -0.01 0.01 6 6 0.03 -0.02 -0.02 -0.05 0.00 0.01 -0.01 -0.03 0.00 7 6 -0.01 0.00 0.01 -0.05 -0.04 -0.02 -0.05 -0.05 0.00 8 6 -0.03 -0.01 -0.11 -0.08 0.01 0.01 -0.12 -0.01 0.00 9 6 0.02 -0.03 -0.03 0.06 0.15 -0.11 0.02 0.02 0.00 10 6 0.13 -0.05 0.03 0.10 -0.05 -0.04 -0.05 -0.03 -0.05 11 1 0.12 -0.12 0.07 0.11 -0.12 -0.03 -0.09 -0.02 -0.01 12 7 0.00 0.02 0.02 -0.01 0.04 0.00 0.01 0.00 0.05 13 6 -0.07 0.04 0.06 0.05 -0.01 0.05 0.02 -0.01 0.03 14 1 0.12 -0.15 -0.13 0.11 -0.06 0.03 0.06 -0.04 0.02 15 1 0.03 0.36 0.02 0.12 0.02 0.08 0.08 -0.01 0.06 16 6 -0.07 -0.03 0.01 -0.03 -0.01 -0.06 -0.07 0.00 -0.08 17 1 0.10 0.12 -0.23 0.11 0.03 -0.22 0.08 0.11 -0.29 18 1 0.16 -0.06 0.23 0.07 0.01 0.08 0.04 0.06 0.15 19 6 -0.02 0.00 0.01 -0.05 -0.02 0.01 0.01 0.00 0.01 20 1 -0.01 -0.01 0.02 -0.05 -0.03 0.02 -0.07 -0.03 -0.01 21 1 -0.01 0.00 0.01 -0.04 -0.02 0.01 -0.02 -0.01 -0.03 22 1 -0.02 0.00 0.01 -0.05 -0.02 0.02 0.07 0.03 -0.05 23 6 -0.04 0.02 0.01 -0.04 -0.02 0.05 0.13 0.05 0.12 24 6 -0.05 0.04 0.06 -0.09 -0.04 0.00 0.03 0.00 -0.05 25 6 0.02 -0.03 0.08 0.06 0.10 -0.08 -0.06 -0.07 -0.05 26 6 0.03 0.04 -0.13 -0.06 0.02 0.18 -0.01 0.01 -0.05 27 1 -0.16 0.03 -0.17 0.01 0.02 0.20 0.07 0.00 -0.04 28 8 0.04 -0.04 0.05 0.03 -0.02 -0.02 0.11 0.05 0.05 29 8 0.02 0.01 -0.01 0.05 -0.04 -0.01 -0.04 0.03 0.02 30 1 0.11 0.25 -0.03 -0.11 0.19 -0.20 -0.21 -0.10 -0.08 31 1 -0.08 -0.17 -0.17 0.22 -0.31 0.05 -0.12 0.21 0.00 32 1 0.01 0.02 0.06 0.24 -0.25 0.11 -0.23 -0.02 -0.30 33 1 0.00 0.03 -0.05 -0.06 0.26 -0.07 -0.09 -0.24 0.56 34 1 0.01 -0.01 -0.01 -0.07 0.23 -0.19 0.02 -0.08 -0.12 35 8 -0.02 -0.02 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 36 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 37 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 38 1 -0.01 0.04 -0.01 0.02 -0.06 0.02 0.02 -0.06 0.03 39 1 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 40 1 -0.10 0.28 0.22 0.06 0.01 0.03 0.02 0.00 0.11 41 1 -0.11 0.15 0.31 0.01 0.04 0.00 0.00 0.05 -0.03 42 1 0.01 0.11 -0.09 -0.07 0.00 0.03 0.05 0.12 -0.04 43 1 -0.12 -0.03 0.03 -0.16 -0.19 0.18 0.02 -0.04 0.10 43 44 45 A A A Frequencies -- 902.1495 923.3919 933.6013 Red. masses -- 2.9040 2.7916 1.3207 Frc consts -- 1.3925 1.4024 0.6782 IR Inten -- 15.4753 6.8831 1.6878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.09 0.05 0.07 -0.03 0.01 -0.02 -0.01 2 6 -0.04 -0.02 -0.08 0.04 -0.01 0.03 -0.01 0.01 0.01 3 6 0.01 -0.02 0.04 0.01 0.02 -0.03 -0.02 0.06 0.07 4 6 0.03 0.05 0.01 0.00 0.05 -0.01 0.03 -0.06 -0.08 5 6 -0.01 0.01 -0.02 -0.05 -0.02 0.00 -0.01 0.01 0.01 6 6 -0.04 -0.02 -0.02 -0.07 -0.04 0.01 -0.02 0.01 0.01 7 6 -0.10 0.00 0.00 -0.09 -0.07 -0.01 -0.01 -0.02 -0.02 8 6 -0.08 0.02 0.01 -0.04 0.03 0.06 0.00 0.01 0.01 9 6 -0.05 0.01 0.02 0.08 -0.05 0.03 -0.01 0.02 0.01 10 6 0.14 0.04 0.06 -0.12 -0.04 0.02 0.01 0.01 0.02 11 1 0.25 0.04 -0.07 -0.12 -0.10 0.04 0.01 0.00 0.02 12 7 -0.01 0.01 -0.11 0.00 0.01 0.02 0.00 0.00 0.01 13 6 0.06 0.03 -0.03 0.07 -0.07 -0.06 0.01 -0.02 -0.02 14 1 -0.08 0.17 0.10 -0.05 0.07 0.11 -0.02 0.00 0.00 15 1 -0.06 -0.19 -0.04 0.04 -0.32 0.01 0.01 -0.06 -0.01 16 6 0.09 -0.03 0.04 -0.01 0.05 0.00 0.00 0.02 0.00 17 1 0.11 -0.28 0.12 -0.10 0.08 0.07 -0.05 0.02 0.06 18 1 -0.11 0.02 -0.10 -0.12 0.12 -0.02 -0.03 0.01 -0.04 19 6 -0.06 -0.04 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.11 0.05 0.03 -0.09 -0.05 -0.02 0.00 0.00 0.00 21 1 -0.03 0.00 0.08 0.03 -0.01 -0.06 0.00 0.00 0.00 22 1 -0.20 -0.07 0.11 0.10 0.01 -0.06 0.01 0.00 0.00 23 6 0.02 0.03 -0.02 -0.02 0.04 -0.06 -0.01 0.01 -0.03 24 6 0.04 -0.04 -0.02 -0.11 -0.03 0.06 0.02 -0.02 0.01 25 6 0.00 -0.04 0.03 0.07 0.05 0.07 0.00 0.00 0.01 26 6 -0.06 0.09 -0.07 0.03 0.13 -0.05 0.00 0.01 -0.01 27 1 -0.28 0.13 -0.09 -0.11 0.05 -0.13 -0.02 -0.01 -0.03 28 8 0.13 -0.04 0.09 -0.01 -0.07 0.00 0.01 -0.01 0.00 29 8 0.00 0.00 -0.02 0.06 -0.02 -0.02 0.00 0.00 0.00 30 1 0.01 -0.14 0.05 0.17 0.22 -0.01 0.06 -0.04 0.04 31 1 -0.10 0.10 -0.03 -0.16 -0.29 -0.25 -0.01 -0.01 -0.01 32 1 -0.11 0.08 -0.10 0.03 -0.10 -0.15 -0.01 0.02 -0.03 33 1 -0.03 -0.06 0.08 -0.16 0.16 0.05 -0.01 0.02 -0.02 34 1 -0.19 0.07 -0.09 0.22 -0.25 0.00 -0.03 0.03 0.00 35 8 0.02 0.02 0.00 0.04 0.05 -0.01 0.01 0.00 -0.01 36 6 0.01 -0.02 0.01 0.03 -0.04 0.02 0.00 -0.01 0.00 37 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 38 1 0.02 -0.05 0.02 0.04 -0.13 0.06 0.00 -0.01 0.01 39 1 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 40 1 0.04 -0.06 -0.19 0.08 -0.07 -0.07 -0.12 0.44 0.55 41 1 0.02 -0.04 0.02 -0.13 0.04 0.04 0.14 -0.41 -0.49 42 1 -0.10 -0.32 0.16 0.14 0.06 -0.02 -0.05 0.04 -0.03 43 1 -0.15 -0.01 -0.18 0.16 0.13 -0.08 0.01 -0.03 0.08 46 47 48 A A A Frequencies -- 941.0164 954.9961 968.8759 Red. masses -- 2.3611 2.7948 2.8834 Frc consts -- 1.2319 1.5018 1.5948 IR Inten -- 0.9226 2.9587 7.1303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.06 -0.07 0.08 0.02 0.06 -0.04 0.04 2 6 -0.03 0.04 0.03 0.01 -0.02 -0.03 -0.06 0.02 -0.04 3 6 0.01 -0.03 -0.04 -0.02 0.03 0.01 0.00 -0.07 0.06 4 6 -0.01 0.01 0.03 -0.02 -0.05 0.01 0.02 0.02 -0.01 5 6 0.02 0.00 0.00 0.07 0.01 0.01 -0.01 0.02 -0.01 6 6 0.04 0.00 0.00 0.13 0.01 0.03 -0.09 0.03 -0.04 7 6 0.04 0.00 -0.01 0.12 0.02 0.01 -0.08 0.05 -0.05 8 6 0.00 0.00 0.08 -0.04 -0.07 0.05 0.07 0.11 0.00 9 6 -0.08 0.08 0.02 0.02 -0.10 -0.05 -0.04 -0.05 -0.04 10 6 0.11 0.00 0.01 0.04 0.00 0.02 0.04 0.01 -0.02 11 1 0.08 -0.01 0.05 0.06 -0.02 0.00 0.03 0.27 -0.09 12 7 0.02 0.04 0.06 0.01 0.03 -0.03 0.00 0.03 0.04 13 6 0.07 -0.12 -0.06 0.10 -0.03 -0.03 0.00 -0.10 -0.01 14 1 0.00 -0.02 0.08 0.00 0.11 0.19 0.04 -0.14 -0.07 15 1 0.15 -0.33 0.06 0.03 -0.33 0.02 0.11 -0.01 0.03 16 6 -0.07 0.09 -0.04 -0.05 0.01 0.01 0.00 0.10 0.01 17 1 -0.26 0.30 0.07 -0.02 0.10 -0.05 -0.27 0.17 0.27 18 1 -0.14 0.17 0.02 -0.17 0.21 0.22 0.00 -0.04 -0.25 19 6 -0.04 -0.02 0.03 -0.05 -0.02 0.02 0.00 0.01 0.01 20 1 -0.11 -0.05 0.01 -0.06 -0.03 0.01 -0.06 -0.04 0.01 21 1 -0.08 -0.04 -0.02 -0.04 -0.02 0.00 0.03 0.00 -0.02 22 1 0.06 0.03 -0.04 -0.04 -0.03 0.01 0.04 0.00 -0.02 23 6 -0.03 0.04 -0.07 0.04 -0.06 0.06 0.08 -0.12 0.04 24 6 0.07 -0.06 0.03 -0.10 0.10 0.01 -0.08 0.14 -0.02 25 6 -0.01 -0.03 0.03 0.02 -0.02 -0.01 -0.02 -0.04 -0.04 26 6 0.01 -0.01 -0.07 -0.09 0.05 -0.01 0.06 -0.07 0.02 27 1 0.09 -0.09 -0.10 0.01 0.08 0.03 -0.07 -0.10 -0.04 28 8 -0.01 0.01 0.00 -0.02 0.04 -0.04 0.02 -0.06 0.05 29 8 -0.01 0.01 0.00 0.04 0.00 -0.01 0.01 0.02 0.02 30 1 0.19 -0.14 0.14 -0.20 0.32 -0.20 -0.26 0.26 -0.20 31 1 -0.02 0.01 -0.01 -0.08 -0.06 -0.12 -0.09 0.08 -0.09 32 1 -0.06 0.11 -0.04 0.05 -0.14 -0.02 0.09 -0.17 0.01 33 1 0.01 -0.02 -0.10 0.07 -0.18 0.09 0.22 -0.34 -0.02 34 1 -0.22 0.17 -0.06 -0.06 -0.13 -0.18 0.00 -0.06 0.01 35 8 -0.02 -0.02 0.01 -0.04 -0.07 0.02 0.01 0.03 -0.01 36 6 -0.01 0.02 -0.01 -0.04 0.06 -0.03 0.02 -0.02 0.01 37 1 0.01 0.01 0.00 0.03 0.03 0.00 -0.01 -0.01 0.00 38 1 -0.02 0.05 -0.02 -0.06 0.15 -0.07 0.02 -0.05 0.02 39 1 0.01 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 40 1 0.02 -0.10 -0.13 -0.07 0.05 0.09 -0.07 0.09 -0.09 41 1 -0.02 0.18 0.20 0.10 -0.08 -0.15 0.02 -0.06 0.07 42 1 -0.11 0.18 -0.11 -0.01 -0.18 0.07 0.01 0.00 0.03 43 1 -0.13 -0.18 0.25 -0.08 0.10 -0.23 0.00 -0.08 0.09 49 50 51 A A A Frequencies -- 999.6842 1008.7769 1026.3438 Red. masses -- 2.8292 2.9817 2.8626 Frc consts -- 1.6659 1.7877 1.7766 IR Inten -- 36.9018 43.0988 16.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.13 -0.03 -0.06 -0.05 -0.11 0.01 -0.02 2 6 -0.01 -0.04 -0.07 -0.02 0.01 0.03 0.06 -0.07 0.07 3 6 -0.01 -0.01 0.04 -0.01 0.01 -0.02 0.02 0.06 -0.04 4 6 0.01 0.02 -0.01 0.01 0.03 -0.02 0.03 0.04 -0.02 5 6 0.02 0.00 0.00 0.03 -0.01 0.02 -0.11 -0.04 0.00 6 6 -0.01 0.01 0.00 0.04 -0.02 0.03 0.00 -0.08 0.05 7 6 0.00 0.03 -0.03 0.03 -0.02 0.01 0.01 -0.08 0.07 8 6 -0.01 0.05 -0.03 -0.03 -0.01 0.06 0.05 -0.02 -0.02 9 6 0.03 -0.03 0.02 -0.08 -0.02 0.01 0.02 0.04 0.00 10 6 0.00 -0.02 -0.13 0.06 0.07 0.02 0.05 0.01 -0.02 11 1 0.05 0.05 -0.22 0.02 0.17 0.03 0.02 -0.19 0.07 12 7 0.03 0.00 -0.05 -0.01 -0.01 0.01 0.01 0.01 0.01 13 6 0.10 -0.02 0.12 -0.08 0.03 -0.01 0.00 0.00 0.00 14 1 0.24 -0.11 0.16 -0.07 -0.01 -0.16 0.02 -0.01 0.02 15 1 0.12 0.05 0.12 -0.02 0.15 -0.01 0.02 -0.01 0.02 16 6 -0.12 0.05 -0.05 0.08 -0.04 -0.04 -0.02 0.01 0.01 17 1 -0.02 0.22 -0.23 0.07 -0.18 0.04 -0.07 0.09 0.03 18 1 0.04 0.07 0.18 0.10 -0.14 -0.19 0.00 0.01 0.02 19 6 -0.04 -0.03 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.01 20 1 0.01 0.02 0.00 0.08 0.05 0.00 -0.02 -0.01 0.00 21 1 -0.09 -0.03 0.04 0.01 0.02 0.04 -0.04 -0.02 0.00 22 1 -0.09 -0.03 0.04 -0.04 0.00 0.03 0.01 0.01 -0.01 23 6 -0.03 0.04 0.01 0.10 0.01 0.03 -0.02 -0.12 0.01 24 6 0.04 -0.05 -0.03 -0.06 -0.05 -0.04 0.02 0.10 -0.07 25 6 -0.01 0.01 0.04 0.03 0.05 0.01 -0.02 -0.08 0.02 26 6 0.18 0.02 0.01 0.15 0.18 0.06 0.05 0.11 -0.05 27 1 0.23 -0.07 -0.03 0.29 0.11 0.05 0.03 0.30 0.06 28 8 -0.09 -0.08 0.01 -0.14 -0.10 -0.03 -0.05 0.04 -0.03 29 8 -0.02 0.01 0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 30 1 0.09 -0.21 0.12 -0.11 -0.02 -0.09 -0.17 -0.05 -0.03 31 1 -0.07 0.11 0.01 -0.31 0.05 -0.22 0.01 0.24 0.07 32 1 -0.12 0.20 0.08 -0.13 -0.01 -0.22 0.07 0.04 0.26 33 1 -0.09 0.14 0.03 -0.02 -0.18 0.28 0.22 -0.15 -0.28 34 1 0.02 0.06 0.11 -0.23 -0.01 -0.20 -0.08 0.28 0.15 35 8 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.10 -0.04 36 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.06 -0.09 0.05 37 1 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.06 0.02 38 1 -0.01 0.02 -0.01 -0.02 0.04 -0.02 0.07 -0.17 0.08 39 1 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 40 1 -0.05 0.07 -0.04 0.02 0.03 -0.01 0.29 -0.15 0.19 41 1 0.03 -0.09 -0.08 -0.06 0.03 0.01 -0.17 -0.01 -0.06 42 1 0.18 -0.27 0.19 -0.18 0.09 -0.08 -0.07 -0.08 0.00 43 1 -0.08 0.06 -0.27 -0.08 -0.10 0.16 -0.14 0.01 -0.08 52 53 54 A A A Frequencies -- 1042.0516 1060.6010 1067.8660 Red. masses -- 2.3495 2.3280 3.8436 Frc consts -- 1.5032 1.5429 2.5824 IR Inten -- 26.7191 32.3247 40.9057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.01 0.01 0.04 0.06 -0.02 0.02 0.03 2 6 0.05 -0.05 -0.02 0.00 -0.02 -0.04 0.01 0.02 -0.05 3 6 0.00 0.02 0.00 -0.02 0.02 -0.01 0.06 -0.08 0.09 4 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 -0.04 0.01 5 6 -0.01 0.00 0.00 0.04 -0.01 0.02 -0.07 0.06 -0.06 6 6 0.02 -0.02 0.02 -0.02 0.02 -0.01 0.05 0.02 0.00 7 6 0.03 -0.02 0.04 -0.05 -0.01 -0.01 0.10 0.07 -0.02 8 6 -0.06 0.07 0.08 0.00 -0.01 0.04 0.04 -0.03 0.01 9 6 -0.08 0.03 0.01 0.01 0.04 -0.01 -0.03 -0.07 -0.08 10 6 0.05 -0.13 0.00 0.04 -0.10 -0.11 0.05 -0.04 -0.05 11 1 0.09 -0.30 0.01 0.07 -0.19 -0.11 0.03 0.15 -0.10 12 7 -0.07 -0.01 0.00 -0.03 0.03 0.12 0.02 0.03 0.06 13 6 -0.03 -0.05 0.09 -0.07 0.03 -0.10 -0.04 0.03 -0.07 14 1 0.03 -0.19 -0.22 -0.13 0.10 -0.03 -0.05 0.08 0.04 15 1 0.21 0.20 0.17 -0.08 -0.06 -0.07 -0.12 -0.05 -0.10 16 6 0.06 0.07 -0.08 0.04 -0.06 0.01 0.01 -0.04 0.03 17 1 -0.04 -0.09 0.10 0.02 -0.04 0.02 -0.02 0.03 0.04 18 1 0.08 -0.10 -0.35 0.04 -0.07 0.01 0.03 -0.04 0.06 19 6 0.06 0.04 -0.04 0.05 0.06 0.09 -0.01 0.02 0.06 20 1 0.08 0.01 0.01 -0.42 -0.23 0.00 -0.27 -0.15 0.01 21 1 0.13 0.06 0.00 0.00 -0.07 -0.22 -0.02 -0.05 -0.12 22 1 -0.02 -0.03 0.03 0.45 0.17 -0.24 0.23 0.09 -0.13 23 6 0.02 0.02 -0.05 -0.02 -0.02 0.01 0.00 0.10 0.05 24 6 -0.01 -0.01 0.05 0.02 0.01 -0.03 0.01 -0.08 0.03 25 6 0.00 0.00 -0.02 0.00 -0.02 0.02 0.00 0.03 -0.02 26 6 -0.04 -0.06 -0.01 0.02 0.04 -0.02 -0.01 0.00 0.04 27 1 0.23 -0.22 -0.05 -0.11 0.10 -0.01 0.06 -0.02 0.04 28 8 0.01 0.05 -0.02 0.01 -0.03 0.02 -0.03 -0.01 -0.01 29 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 30 1 0.11 0.09 0.02 -0.05 -0.07 0.01 0.01 -0.01 -0.02 31 1 -0.06 -0.10 -0.10 0.03 0.09 0.05 0.03 -0.11 0.01 32 1 -0.02 -0.03 -0.13 0.02 0.02 0.09 -0.14 0.10 -0.09 33 1 0.03 -0.12 0.01 0.01 0.05 -0.07 -0.14 0.09 0.23 34 1 -0.17 0.01 -0.12 -0.11 0.16 -0.04 -0.10 -0.15 -0.27 35 8 0.00 0.01 0.00 0.03 -0.07 0.04 -0.11 0.18 -0.09 36 6 0.00 -0.01 0.01 -0.03 0.08 -0.04 0.09 -0.21 0.09 37 1 0.01 -0.01 0.01 -0.02 0.05 -0.03 0.06 -0.12 0.08 38 1 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.05 -0.02 0.03 39 1 0.01 -0.01 0.01 -0.02 0.07 -0.03 0.09 -0.19 0.08 40 1 0.03 -0.04 0.03 -0.04 0.04 -0.05 -0.10 -0.01 -0.02 41 1 -0.05 -0.04 -0.05 -0.02 -0.01 -0.05 0.31 -0.02 0.08 42 1 0.17 -0.13 0.06 0.24 -0.07 0.08 0.03 -0.08 0.05 43 1 -0.15 0.08 -0.27 -0.08 0.01 -0.16 -0.19 -0.06 -0.09 55 56 57 A A A Frequencies -- 1073.6244 1081.3687 1102.5588 Red. masses -- 2.5726 2.4934 2.3246 Frc consts -- 1.7472 1.7179 1.6650 IR Inten -- 5.2034 0.9146 74.9745 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.02 -0.05 -0.06 0.04 -0.04 0.04 -0.01 2 6 0.01 0.03 -0.01 -0.02 -0.01 0.00 0.02 -0.04 0.02 3 6 0.01 -0.05 0.04 0.00 0.02 -0.01 -0.04 0.01 -0.02 4 6 -0.03 -0.02 0.00 0.02 -0.01 0.01 0.05 0.04 -0.02 5 6 0.00 0.03 -0.02 -0.01 0.01 -0.01 -0.03 -0.04 0.03 6 6 0.01 0.02 0.00 0.00 0.01 0.00 -0.02 -0.06 0.04 7 6 0.03 0.02 -0.05 0.02 -0.01 0.00 0.00 -0.02 0.02 8 6 -0.09 0.11 0.03 0.00 0.02 0.08 -0.01 0.12 -0.03 9 6 -0.07 0.14 0.08 0.03 -0.03 0.13 -0.03 -0.06 -0.03 10 6 -0.05 -0.08 0.11 0.02 0.10 -0.14 0.04 0.00 0.03 11 1 -0.02 -0.31 0.17 0.02 0.23 -0.19 -0.07 0.20 0.08 12 7 0.04 -0.01 -0.04 0.01 -0.01 0.03 0.14 0.06 -0.03 13 6 0.04 0.07 -0.06 -0.03 0.05 0.01 -0.02 0.02 -0.07 14 1 0.04 0.15 0.21 0.04 0.01 0.02 0.16 -0.02 0.21 15 1 -0.18 -0.15 -0.13 0.00 0.07 0.02 -0.29 0.05 -0.27 16 6 -0.04 -0.11 -0.02 -0.01 -0.06 -0.06 0.01 -0.01 0.01 17 1 0.20 -0.05 -0.29 0.07 0.00 -0.18 -0.04 0.07 0.02 18 1 0.10 -0.06 0.22 0.13 -0.10 0.03 0.26 -0.27 -0.14 19 6 -0.02 -0.03 0.01 0.01 -0.02 0.03 -0.10 -0.06 0.07 20 1 -0.03 -0.01 -0.01 -0.04 0.03 -0.03 -0.20 -0.09 0.02 21 1 -0.08 -0.04 -0.01 -0.17 -0.05 0.01 -0.14 -0.09 -0.03 22 1 0.02 0.02 -0.02 0.08 0.09 -0.04 0.06 0.03 -0.06 23 6 0.04 -0.08 -0.06 0.04 -0.07 -0.06 0.00 0.06 0.00 24 6 -0.02 0.04 -0.02 -0.08 0.02 0.00 0.00 -0.02 0.05 25 6 -0.01 -0.01 0.00 0.06 0.07 0.06 -0.02 -0.01 -0.05 26 6 0.06 -0.02 0.02 -0.11 -0.07 -0.02 0.00 -0.07 0.02 27 1 0.23 -0.11 0.01 -0.08 -0.28 -0.16 0.19 -0.10 0.04 28 8 -0.02 -0.03 0.01 0.04 0.05 -0.02 0.00 0.05 -0.03 29 8 0.00 0.00 0.01 0.04 -0.02 -0.02 0.00 0.00 0.01 30 1 -0.04 0.02 -0.02 0.21 -0.01 0.15 0.05 0.07 -0.01 31 1 -0.09 0.06 -0.07 -0.45 0.09 -0.34 0.06 -0.12 0.02 32 1 0.11 -0.14 -0.05 -0.04 0.08 0.00 -0.06 0.05 -0.07 33 1 0.19 -0.25 -0.17 0.03 -0.06 -0.05 -0.03 -0.02 0.08 34 1 -0.01 0.16 0.18 0.01 0.13 0.29 0.10 -0.18 0.00 35 8 -0.03 0.03 -0.02 -0.01 0.02 -0.01 0.04 -0.03 0.02 36 6 0.01 -0.04 0.02 0.01 -0.02 0.01 -0.01 0.05 -0.02 37 1 0.02 -0.02 0.02 0.00 -0.01 0.01 -0.04 0.02 -0.03 38 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.02 -0.09 0.03 39 1 0.03 -0.04 0.02 0.01 -0.02 0.01 -0.05 0.06 -0.02 40 1 -0.16 0.08 -0.08 0.08 -0.05 0.07 0.19 -0.05 0.09 41 1 0.10 -0.02 0.04 0.05 0.03 -0.01 -0.36 -0.09 -0.03 42 1 0.09 0.05 -0.02 -0.05 -0.03 0.03 -0.02 -0.05 0.00 43 1 0.13 0.08 -0.01 -0.09 -0.09 0.04 -0.13 -0.01 -0.05 58 59 60 A A A Frequencies -- 1119.7166 1134.7750 1158.4146 Red. masses -- 2.7446 2.3999 2.0269 Frc consts -- 2.0274 1.8208 1.6026 IR Inten -- 4.8521 6.3709 10.7494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.02 0.01 0.03 -0.02 0.00 0.01 2 6 -0.03 0.02 0.00 -0.02 -0.01 -0.02 0.04 -0.01 0.03 3 6 0.01 0.00 0.00 -0.01 0.02 -0.01 0.05 0.04 -0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.07 -0.05 0.02 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 6 6 0.01 0.00 0.01 -0.03 0.03 -0.03 0.01 0.06 -0.04 7 6 0.00 -0.03 -0.03 -0.03 0.00 0.00 -0.05 -0.06 0.04 8 6 -0.06 0.10 0.22 0.20 -0.09 0.09 -0.01 -0.03 0.06 9 6 0.07 -0.07 0.00 -0.08 0.03 0.02 0.03 0.00 -0.05 10 6 0.00 0.05 -0.04 -0.04 -0.04 -0.01 -0.03 -0.01 0.02 11 1 -0.02 0.30 -0.10 -0.05 -0.07 0.01 -0.19 -0.10 0.24 12 7 -0.01 -0.02 0.01 0.03 0.00 -0.02 0.12 0.03 -0.03 13 6 -0.02 0.04 0.00 0.00 0.08 0.05 -0.04 -0.01 0.01 14 1 -0.02 0.03 -0.05 0.16 -0.01 0.14 0.18 -0.14 0.07 15 1 0.09 -0.01 0.09 0.02 0.09 0.06 -0.14 0.20 -0.13 16 6 0.03 -0.06 -0.09 -0.03 -0.05 -0.06 0.03 0.05 -0.05 17 1 0.14 -0.11 -0.19 -0.22 0.33 -0.02 -0.11 0.05 0.10 18 1 0.13 -0.10 -0.04 0.21 -0.15 0.06 0.20 -0.21 -0.30 19 6 0.01 0.00 -0.01 0.00 -0.06 0.00 -0.08 -0.03 0.01 20 1 0.07 0.05 -0.01 0.12 0.14 -0.08 -0.06 -0.07 0.05 21 1 -0.01 0.01 0.03 -0.26 -0.06 0.10 0.05 0.00 0.01 22 1 -0.04 0.00 0.03 -0.03 0.10 0.01 -0.11 -0.10 0.04 23 6 -0.09 0.01 -0.04 0.02 0.07 -0.05 -0.02 -0.04 0.04 24 6 0.05 0.08 0.05 0.01 -0.03 0.07 0.01 0.02 -0.05 25 6 -0.06 -0.16 -0.03 -0.02 -0.03 -0.09 0.02 0.01 0.07 26 6 0.01 0.05 -0.06 -0.04 0.08 0.02 -0.01 0.01 -0.03 27 1 0.23 0.04 -0.02 -0.35 0.19 0.02 -0.12 -0.11 -0.14 28 8 -0.01 -0.02 0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 29 8 -0.01 0.03 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 30 1 -0.02 0.14 -0.02 -0.02 0.16 -0.09 -0.04 -0.11 0.03 31 1 0.47 -0.13 0.30 0.04 -0.16 -0.03 -0.06 0.13 0.00 32 1 0.17 -0.14 0.07 -0.04 0.00 -0.16 0.01 0.01 0.12 33 1 -0.05 0.16 -0.17 0.16 -0.33 -0.03 -0.07 0.16 0.00 34 1 0.12 -0.22 -0.11 -0.13 0.02 -0.06 -0.10 0.07 -0.15 35 8 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 36 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 37 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.05 -0.01 0.02 38 1 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.03 0.12 -0.05 39 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.06 -0.04 0.01 40 1 -0.04 0.03 -0.02 0.06 -0.04 0.04 -0.18 0.04 -0.08 41 1 0.11 0.03 0.00 0.02 0.01 -0.02 0.41 0.15 -0.01 42 1 -0.05 0.03 -0.01 0.16 0.03 0.02 0.02 0.00 0.01 43 1 -0.04 -0.06 0.06 0.05 0.04 -0.05 0.11 0.07 -0.01 61 62 63 A A A Frequencies -- 1164.8233 1176.6521 1184.1629 Red. masses -- 1.4945 1.9299 1.2844 Frc consts -- 1.1947 1.5743 1.0611 IR Inten -- 12.4468 11.2177 1.6037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 -0.01 0.04 -0.02 0.01 0.01 0.00 0.00 3 6 -0.02 -0.01 0.00 0.04 0.02 0.00 0.01 0.00 0.01 4 6 0.03 0.01 0.00 -0.05 -0.01 -0.01 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 6 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 7 6 0.01 0.01 -0.02 -0.03 -0.04 0.04 0.00 0.00 0.00 8 6 0.05 0.01 0.06 -0.02 -0.05 -0.08 0.01 0.00 0.01 9 6 0.00 0.01 -0.06 -0.01 0.02 0.13 0.01 0.00 -0.02 10 6 0.00 -0.02 0.02 0.01 0.05 -0.05 0.00 0.00 0.00 11 1 -0.03 0.09 0.01 0.08 0.06 -0.13 -0.01 0.01 0.01 12 7 0.03 -0.07 0.02 0.05 -0.03 0.00 -0.01 0.00 0.00 13 6 0.01 0.04 0.00 0.00 -0.04 0.01 0.00 0.01 0.00 14 1 -0.01 0.07 0.02 0.04 -0.07 0.00 -0.01 0.01 0.00 15 1 0.05 -0.04 0.05 -0.12 0.10 -0.11 0.02 -0.02 0.02 16 6 -0.02 -0.04 -0.02 -0.01 0.05 0.01 0.00 -0.01 0.00 17 1 -0.01 0.06 -0.07 0.08 -0.12 -0.02 -0.01 0.01 0.00 18 1 0.03 0.00 0.10 -0.07 0.06 -0.05 0.01 0.00 0.01 19 6 -0.07 0.10 -0.04 -0.05 0.06 0.02 0.01 -0.01 0.00 20 1 -0.13 -0.30 0.21 -0.22 -0.24 0.13 0.03 0.03 -0.01 21 1 0.60 0.17 -0.11 0.29 0.05 -0.12 -0.02 0.00 0.01 22 1 -0.21 -0.38 0.10 0.01 -0.17 0.00 -0.01 0.02 0.00 23 6 -0.02 0.00 0.02 0.04 0.03 -0.08 -0.01 0.00 0.01 24 6 0.01 -0.02 0.01 -0.02 0.01 0.06 0.00 -0.01 0.00 25 6 0.00 0.01 0.00 -0.03 -0.03 -0.09 0.00 0.00 0.00 26 6 -0.02 0.01 0.00 0.02 0.02 0.02 -0.01 0.00 0.00 27 1 -0.01 -0.09 -0.06 -0.02 0.24 0.15 0.04 -0.02 0.00 28 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 29 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.00 -0.02 0.00 0.09 0.14 0.00 0.00 -0.01 0.00 31 1 -0.15 0.05 -0.10 0.12 -0.17 0.03 -0.05 0.02 -0.03 32 1 -0.10 0.16 0.09 0.06 -0.10 -0.18 -0.04 0.06 0.04 33 1 0.08 -0.12 -0.05 0.07 -0.16 -0.03 0.02 -0.03 -0.01 34 1 0.00 0.06 0.00 0.12 -0.01 0.26 0.02 0.01 0.01 35 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.05 36 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.06 0.12 37 1 -0.02 0.01 -0.01 0.04 -0.05 0.02 0.23 -0.64 0.11 38 1 0.01 -0.04 0.02 -0.01 0.04 -0.04 0.00 -0.09 -0.27 39 1 -0.02 0.01 0.00 0.02 0.02 -0.02 -0.14 0.45 -0.40 40 1 0.11 -0.05 0.07 -0.21 0.10 -0.14 -0.09 0.06 -0.08 41 1 -0.15 -0.05 0.00 0.30 0.10 0.00 0.07 0.01 0.01 42 1 0.03 0.01 0.00 -0.02 -0.03 0.01 -0.01 0.00 0.00 43 1 0.01 0.00 0.01 -0.22 -0.10 0.00 -0.01 -0.01 0.00 64 65 66 A A A Frequencies -- 1189.3181 1195.7150 1199.9444 Red. masses -- 1.4745 1.4528 1.6405 Frc consts -- 1.2288 1.2238 1.3917 IR Inten -- 8.6609 4.3041 13.1605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 -0.04 0.01 0.00 0.03 -0.02 2 6 -0.05 -0.01 0.00 -0.07 0.01 0.02 0.04 -0.03 0.01 3 6 -0.05 0.00 -0.02 -0.01 0.01 -0.02 -0.03 0.03 -0.03 4 6 0.05 -0.02 0.03 0.03 0.00 0.01 0.00 -0.06 0.05 5 6 0.03 0.01 -0.01 0.01 0.01 0.00 0.06 0.05 -0.03 6 6 0.03 0.05 -0.03 0.01 0.02 -0.01 0.00 0.09 -0.06 7 6 0.02 0.03 -0.01 0.00 0.02 -0.02 -0.03 -0.07 0.03 8 6 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.04 0.00 9 6 -0.04 0.00 0.09 0.06 -0.03 -0.02 0.01 0.02 -0.05 10 6 0.00 0.01 -0.01 0.00 0.03 -0.01 0.02 -0.02 0.02 11 1 0.05 -0.09 -0.03 0.09 -0.28 0.00 -0.05 0.23 0.01 12 7 0.03 -0.02 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.01 13 6 0.00 0.00 0.01 0.00 -0.04 0.02 -0.01 -0.02 -0.02 14 1 0.06 -0.04 0.04 0.04 -0.08 0.00 -0.09 0.03 -0.08 15 1 -0.05 0.06 -0.04 -0.12 0.09 -0.11 0.03 -0.05 0.01 16 6 0.00 0.01 -0.01 0.01 0.05 0.00 0.00 0.00 0.02 17 1 -0.01 0.01 0.00 0.14 -0.19 -0.04 0.11 -0.12 -0.05 18 1 0.01 -0.01 -0.04 -0.04 0.04 -0.08 -0.08 0.07 0.05 19 6 -0.02 0.02 0.01 0.01 0.01 0.04 0.01 -0.02 -0.01 20 1 -0.09 -0.09 0.05 -0.14 -0.05 -0.01 0.09 0.08 -0.03 21 1 0.09 0.01 -0.05 -0.05 -0.04 -0.07 -0.07 -0.01 0.05 22 1 0.01 -0.06 -0.01 0.15 0.07 -0.08 -0.03 0.03 0.01 23 6 0.04 -0.02 -0.03 -0.04 0.02 -0.01 -0.02 0.02 0.01 24 6 -0.02 0.03 -0.04 0.02 -0.01 0.06 0.02 -0.02 0.02 25 6 0.01 0.00 0.04 -0.02 -0.03 -0.06 -0.01 0.00 -0.02 26 6 0.03 -0.02 -0.02 -0.02 0.03 0.03 0.03 0.00 0.03 27 1 -0.16 0.06 0.00 0.19 -0.09 0.00 -0.12 -0.07 -0.05 28 8 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.04 0.02 29 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 30 1 0.00 -0.02 0.02 0.02 0.09 -0.02 -0.07 0.03 -0.05 31 1 0.21 -0.04 0.15 -0.13 -0.02 -0.11 -0.07 0.00 -0.06 32 1 0.17 -0.30 -0.17 -0.14 0.25 0.11 -0.09 0.15 0.06 33 1 -0.16 0.23 0.10 0.15 -0.24 -0.11 0.12 -0.17 -0.07 34 1 -0.19 -0.04 -0.16 -0.05 0.12 0.01 0.29 -0.06 0.24 35 8 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.02 -0.01 36 6 -0.02 -0.02 0.04 -0.01 -0.01 0.01 -0.05 -0.03 0.01 37 1 0.13 -0.19 0.07 0.03 -0.02 0.02 0.16 -0.07 0.08 38 1 -0.04 0.13 -0.14 -0.02 0.06 -0.03 -0.10 0.32 -0.15 39 1 0.04 0.06 -0.09 0.03 -0.02 0.00 0.15 -0.08 0.00 40 1 0.38 -0.25 0.29 0.15 -0.08 0.11 0.23 -0.23 0.23 41 1 -0.27 -0.06 -0.02 0.03 0.04 0.00 -0.13 -0.01 -0.04 42 1 0.03 0.01 0.01 -0.18 -0.04 0.01 0.12 0.03 -0.01 43 1 0.16 0.07 0.01 0.52 0.23 0.01 -0.34 -0.15 -0.01 67 68 69 A A A Frequencies -- 1224.2025 1239.0622 1239.7082 Red. masses -- 1.8394 1.6295 1.8774 Frc consts -- 1.6242 1.4740 1.7000 IR Inten -- 11.4120 29.2282 8.6488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 -0.02 0.01 -0.02 -0.04 -0.02 0.03 2 6 0.07 0.01 0.07 0.02 -0.03 0.04 -0.06 -0.07 0.03 3 6 0.02 0.02 -0.01 0.00 0.01 -0.01 0.02 0.03 -0.02 4 6 -0.04 -0.02 0.01 -0.03 -0.03 0.01 0.00 0.02 -0.01 5 6 0.01 0.02 -0.01 0.01 0.03 -0.01 0.00 -0.01 0.01 6 6 -0.02 0.02 -0.02 0.02 0.10 -0.06 0.03 0.01 0.00 7 6 -0.03 -0.06 0.03 0.02 -0.03 0.02 -0.02 -0.01 0.00 8 6 0.01 0.10 -0.02 -0.01 0.04 0.01 -0.04 0.09 -0.04 9 6 -0.02 -0.04 -0.02 -0.01 -0.01 0.00 0.02 -0.06 0.01 10 6 0.03 0.02 0.01 0.02 0.01 0.01 0.05 0.01 -0.05 11 1 0.22 -0.11 -0.17 0.04 0.01 -0.02 -0.14 -0.19 0.24 12 7 -0.09 -0.06 -0.03 -0.01 0.00 -0.01 0.02 0.04 0.10 13 6 0.07 0.07 0.01 0.01 -0.01 0.00 -0.02 0.02 -0.07 14 1 0.09 0.10 0.16 -0.01 -0.01 -0.02 -0.16 0.12 -0.08 15 1 0.09 -0.15 0.10 -0.02 0.00 -0.02 0.15 -0.16 0.10 16 6 -0.03 -0.04 0.02 -0.01 0.01 0.00 0.00 -0.05 0.03 17 1 -0.16 0.24 0.04 0.11 -0.10 -0.08 -0.04 0.06 0.03 18 1 0.23 -0.23 0.00 -0.04 0.05 0.03 -0.01 -0.01 0.07 19 6 0.04 0.04 0.02 0.00 0.01 0.01 -0.02 -0.02 -0.07 20 1 -0.10 -0.06 0.01 -0.04 -0.01 0.00 0.22 0.07 0.02 21 1 0.05 -0.01 -0.09 -0.01 -0.01 -0.03 0.05 0.07 0.16 22 1 0.13 0.03 -0.06 0.04 0.01 -0.02 -0.25 -0.09 0.12 23 6 0.01 0.01 0.01 0.00 0.01 0.00 0.02 0.00 -0.01 24 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.01 0.03 25 6 0.00 0.01 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.07 26 6 0.05 -0.05 0.01 0.04 -0.02 0.02 0.05 -0.06 0.02 27 1 -0.25 0.01 -0.02 -0.27 -0.09 -0.09 -0.19 0.18 0.13 28 8 -0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 29 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 30 1 0.00 0.00 0.00 -0.09 0.01 -0.06 0.20 0.03 0.11 31 1 0.03 -0.02 0.03 0.05 -0.03 0.03 -0.01 -0.05 -0.02 32 1 -0.03 0.03 -0.01 -0.01 0.00 -0.02 -0.08 0.11 0.00 33 1 -0.03 0.02 0.04 0.02 -0.04 -0.01 -0.04 0.02 0.06 34 1 -0.07 -0.04 -0.10 0.02 -0.04 0.00 -0.19 0.12 -0.06 35 8 0.03 0.00 0.01 -0.08 -0.04 0.00 0.00 0.00 0.00 36 6 -0.04 -0.01 0.00 0.12 0.05 0.01 0.00 0.00 0.00 37 1 0.09 -0.01 0.04 -0.32 0.04 -0.16 0.01 0.00 0.00 38 1 -0.06 0.19 -0.07 0.20 -0.56 0.21 -0.01 0.02 -0.01 39 1 0.11 -0.07 0.02 -0.36 0.25 -0.07 0.01 -0.01 0.01 40 1 -0.10 0.02 -0.03 0.11 -0.13 0.13 0.06 -0.02 0.03 41 1 0.05 0.04 0.01 0.09 0.04 -0.01 0.30 0.12 -0.02 42 1 -0.52 -0.18 -0.01 -0.08 -0.03 -0.01 0.29 0.12 0.01 43 1 0.18 0.10 0.02 0.00 0.01 0.00 0.26 0.14 -0.06 70 71 72 A A A Frequencies -- 1249.5736 1267.4751 1276.1768 Red. masses -- 1.7313 1.5327 1.7208 Frc consts -- 1.5927 1.4507 1.6512 IR Inten -- 2.6345 2.5427 5.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.04 0.02 -0.02 0.00 -0.02 0.01 2 6 0.16 0.08 0.00 -0.06 -0.01 -0.01 0.06 0.02 -0.02 3 6 0.00 -0.04 0.03 -0.01 0.01 -0.01 -0.01 -0.01 0.01 4 6 -0.02 -0.04 0.02 0.01 0.00 0.00 -0.01 -0.04 0.03 5 6 0.01 0.00 0.00 0.00 0.02 -0.01 0.03 0.04 -0.02 6 6 -0.06 0.01 -0.02 0.03 0.00 0.00 -0.01 0.05 -0.04 7 6 0.03 0.04 -0.03 -0.01 -0.02 0.02 -0.01 0.02 0.00 8 6 0.00 0.00 0.04 0.00 -0.01 0.01 -0.06 -0.05 -0.08 9 6 0.04 -0.03 0.01 -0.01 0.03 -0.05 0.05 -0.02 0.02 10 6 -0.03 0.01 -0.03 -0.01 -0.04 0.07 -0.02 0.05 -0.02 11 1 -0.16 -0.14 0.17 0.03 0.24 -0.08 0.03 -0.24 0.03 12 7 0.03 0.03 0.01 -0.03 -0.02 -0.05 -0.03 -0.02 0.05 13 6 -0.03 -0.03 0.00 0.02 0.00 0.02 0.03 0.04 -0.04 14 1 -0.04 -0.04 -0.07 0.05 -0.02 0.03 0.06 0.08 0.14 15 1 -0.04 0.06 -0.04 -0.03 0.01 -0.01 0.03 -0.11 0.02 16 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.04 17 1 0.13 -0.15 -0.08 -0.03 0.03 0.02 -0.26 0.25 0.20 18 1 -0.13 0.14 0.04 0.04 -0.03 -0.03 0.29 -0.32 -0.17 19 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.01 0.00 -0.03 20 1 0.02 0.01 0.00 -0.07 -0.01 -0.02 0.09 0.03 0.01 21 1 -0.02 0.00 0.03 -0.02 -0.03 -0.06 0.04 0.04 0.06 22 1 -0.05 -0.01 0.02 0.11 0.05 -0.05 -0.08 -0.02 0.04 23 6 0.00 -0.02 0.01 0.01 -0.05 0.05 0.00 -0.01 -0.01 24 6 -0.02 0.03 0.02 -0.03 0.05 -0.01 0.00 0.02 0.02 25 6 -0.03 -0.03 -0.07 -0.03 -0.04 -0.09 -0.01 -0.04 -0.03 26 6 0.04 -0.01 0.01 0.00 -0.01 -0.01 -0.06 0.06 0.02 27 1 -0.31 0.14 0.03 0.03 0.28 0.19 0.49 -0.14 0.02 28 8 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.04 29 8 0.02 0.00 0.01 0.04 0.00 0.01 0.01 0.00 0.00 30 1 0.28 -0.01 0.18 0.58 -0.12 0.40 0.08 0.04 0.04 31 1 -0.08 0.01 -0.06 -0.21 0.11 -0.13 -0.03 0.00 -0.03 32 1 -0.04 0.08 0.06 0.01 0.00 0.10 0.00 0.03 0.03 33 1 -0.03 0.04 0.02 -0.13 0.21 0.09 -0.03 0.05 -0.01 34 1 -0.25 0.15 -0.18 0.05 -0.01 -0.02 -0.04 0.07 0.01 35 8 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 36 6 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.01 0.00 37 1 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.08 0.01 -0.04 38 1 0.00 0.01 -0.01 0.02 -0.07 0.02 0.04 -0.10 0.03 39 1 0.00 0.00 0.00 -0.04 0.02 0.00 -0.09 0.06 -0.02 40 1 -0.17 0.07 -0.10 0.12 -0.07 0.09 0.03 -0.07 0.06 41 1 -0.49 -0.20 0.03 0.14 0.06 -0.01 -0.19 -0.08 0.01 42 1 -0.21 -0.10 0.02 0.01 0.01 -0.02 0.10 0.05 0.00 43 1 -0.08 -0.04 0.02 -0.08 -0.05 0.02 -0.19 -0.11 0.02 73 74 75 A A A Frequencies -- 1288.3077 1306.3127 1318.9301 Red. masses -- 1.5008 3.1753 1.8292 Frc consts -- 1.4676 3.1925 1.8748 IR Inten -- 7.1389 173.4664 14.3718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.02 0.01 0.00 0.03 -0.01 0.01 2 6 0.00 0.05 0.01 -0.04 -0.02 0.01 0.00 0.04 -0.04 3 6 -0.01 -0.01 0.00 0.03 0.08 -0.05 -0.03 -0.04 0.02 4 6 0.00 -0.02 0.01 0.06 0.03 0.00 0.00 -0.01 0.01 5 6 0.00 0.04 -0.02 0.21 -0.17 0.17 -0.02 0.06 -0.05 6 6 -0.01 0.00 -0.01 0.08 0.03 0.00 0.01 -0.03 0.02 7 6 0.00 -0.02 0.01 -0.08 0.00 -0.02 0.03 0.01 0.00 8 6 0.00 -0.03 -0.01 -0.07 -0.03 0.02 -0.12 -0.02 0.05 9 6 -0.04 0.04 0.00 0.02 0.03 -0.01 0.07 0.01 0.01 10 6 0.03 -0.11 -0.07 0.00 -0.02 0.00 -0.03 0.02 0.00 11 1 -0.09 0.21 -0.04 0.01 0.08 -0.04 -0.01 -0.05 0.01 12 7 0.05 0.05 0.05 0.01 0.00 -0.01 0.02 -0.01 -0.03 13 6 -0.04 0.01 -0.02 -0.01 0.02 0.00 -0.02 0.02 0.01 14 1 -0.07 0.02 -0.07 0.05 -0.02 0.02 0.09 -0.05 0.03 15 1 0.14 -0.01 0.11 0.08 -0.03 0.08 0.10 0.00 0.10 16 6 0.02 -0.02 0.00 0.03 0.00 -0.01 0.04 -0.01 -0.02 17 1 -0.08 0.07 0.07 -0.13 0.11 0.11 -0.18 0.17 0.14 18 1 -0.06 0.05 0.04 0.06 -0.08 -0.08 0.03 -0.05 -0.09 19 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.08 0.02 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 21 1 -0.01 0.02 0.08 0.00 -0.01 -0.01 0.00 -0.02 -0.03 22 1 -0.13 -0.04 0.06 0.00 0.00 0.00 0.04 0.01 -0.02 23 6 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 24 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.02 25 6 0.00 0.00 0.01 0.00 0.02 -0.01 0.02 0.08 0.02 26 6 -0.03 0.02 -0.01 0.02 -0.04 -0.01 0.04 -0.10 -0.08 27 1 0.24 0.08 0.09 -0.16 0.17 0.09 -0.08 0.63 0.37 28 8 0.00 -0.02 0.02 0.01 0.02 -0.01 -0.01 0.00 0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 30 1 0.03 0.00 0.02 -0.04 0.01 -0.03 -0.23 0.07 -0.18 31 1 0.04 -0.02 0.03 -0.04 0.00 -0.03 -0.07 -0.01 -0.04 32 1 0.02 -0.04 -0.06 -0.03 0.07 0.05 -0.10 0.19 0.08 33 1 -0.04 0.06 0.04 0.05 -0.08 -0.04 0.12 -0.17 -0.11 34 1 0.21 -0.01 0.29 0.19 -0.07 0.11 0.06 -0.02 -0.04 35 8 0.00 -0.01 0.00 -0.16 0.07 -0.07 0.01 -0.02 0.01 36 6 0.01 0.01 0.00 0.04 -0.07 0.04 0.01 0.01 0.00 37 1 -0.02 0.00 -0.01 -0.13 0.04 -0.02 0.00 -0.01 -0.01 38 1 0.02 -0.05 0.02 0.01 0.08 -0.06 0.02 -0.07 0.03 39 1 -0.02 0.02 0.00 -0.14 0.07 -0.07 -0.01 0.01 0.01 40 1 0.04 -0.04 0.05 -0.32 0.30 -0.32 0.11 -0.09 0.11 41 1 -0.02 0.00 0.02 -0.46 -0.08 -0.08 0.04 -0.01 0.03 42 1 -0.58 -0.31 0.06 -0.09 -0.05 0.01 0.02 0.02 0.01 43 1 0.32 0.20 -0.05 0.04 0.02 -0.01 -0.07 -0.06 0.02 76 77 78 A A A Frequencies -- 1332.4402 1343.4622 1351.7307 Red. masses -- 1.5400 1.3973 1.3987 Frc consts -- 1.6109 1.4859 1.5057 IR Inten -- 4.6647 11.4596 1.3559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.01 -0.01 -0.01 0.01 -0.01 2 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 3 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 4 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 6 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 7 6 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 8 6 0.01 -0.02 0.02 0.03 -0.01 0.02 0.05 0.02 -0.02 9 6 0.00 0.03 0.01 0.03 -0.01 -0.01 0.02 -0.03 0.03 10 6 -0.01 -0.02 -0.03 -0.02 -0.05 0.02 0.00 -0.04 0.01 11 1 0.23 -0.10 -0.27 -0.08 0.23 -0.01 -0.17 0.29 0.09 12 7 -0.03 0.02 0.13 -0.05 0.00 0.02 -0.02 0.00 -0.02 13 6 0.04 -0.02 -0.04 0.03 -0.01 -0.01 0.01 0.00 -0.01 14 1 0.14 -0.01 0.21 0.09 -0.01 0.12 -0.03 0.02 -0.02 15 1 -0.34 0.03 -0.31 -0.15 -0.02 -0.14 0.06 -0.07 0.04 16 6 -0.04 0.06 0.01 -0.04 0.05 0.01 -0.04 0.03 0.03 17 1 0.18 -0.16 -0.13 0.15 -0.14 -0.10 0.14 -0.13 -0.10 18 1 0.14 -0.16 -0.15 0.12 -0.12 -0.09 0.07 -0.08 -0.02 19 6 0.01 -0.01 -0.07 0.02 0.01 -0.02 0.01 0.01 0.00 20 1 0.21 0.08 0.00 0.05 0.00 0.00 -0.03 -0.02 0.00 21 1 0.05 0.08 0.17 0.00 0.02 0.04 -0.02 -0.01 -0.02 22 1 -0.18 -0.01 0.09 -0.03 0.00 0.02 0.02 -0.01 0.00 23 6 -0.05 0.01 0.03 0.09 -0.03 -0.05 -0.02 -0.01 -0.03 24 6 0.03 -0.01 -0.01 -0.07 0.00 -0.01 0.11 -0.02 0.07 25 6 0.00 0.02 0.00 0.02 0.01 0.04 0.00 0.02 -0.03 26 6 0.02 -0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.02 27 1 -0.15 0.10 0.03 0.06 0.08 0.05 0.16 0.16 0.14 28 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.00 -0.05 0.01 -0.05 0.06 -0.04 -0.27 0.17 -0.23 31 1 -0.16 0.10 -0.10 0.34 -0.22 0.22 -0.35 0.19 -0.22 32 1 0.11 -0.15 0.04 -0.30 0.44 0.01 0.17 -0.22 -0.04 33 1 0.08 -0.10 -0.08 -0.06 0.05 0.10 -0.17 0.29 0.01 34 1 0.07 -0.23 -0.20 -0.23 0.38 0.11 -0.28 0.23 -0.06 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 6 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 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 40 1 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 41 1 0.03 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 42 1 -0.17 -0.08 0.01 -0.04 0.01 -0.01 0.00 -0.01 -0.01 43 1 -0.04 -0.02 0.00 -0.05 -0.03 -0.02 0.02 0.02 0.00 79 80 81 A A A Frequencies -- 1355.4075 1365.8008 1376.5014 Red. masses -- 1.9416 1.3653 1.6908 Frc consts -- 2.1016 1.5006 1.8876 IR Inten -- 9.2521 3.7092 31.7057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.01 0.01 0.16 0.06 0.01 2 6 0.04 -0.01 0.02 -0.01 0.01 -0.01 -0.06 -0.01 -0.01 3 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.01 4 6 0.00 -0.02 0.02 0.01 0.00 0.00 0.02 0.02 -0.01 5 6 0.03 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.01 6 6 -0.04 0.05 -0.04 0.00 -0.01 0.01 0.02 -0.02 0.02 7 6 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 8 6 0.12 0.07 0.03 0.01 -0.03 -0.01 0.05 0.06 -0.02 9 6 -0.07 -0.02 -0.04 0.02 0.01 0.03 0.01 -0.04 0.00 10 6 0.03 0.06 -0.01 0.01 0.00 -0.02 -0.05 0.05 -0.03 11 1 0.09 -0.28 0.04 -0.21 0.08 0.20 -0.11 -0.42 0.19 12 7 0.00 0.00 0.01 0.02 0.00 -0.04 0.03 0.01 -0.01 13 6 0.01 -0.02 0.01 -0.02 0.01 -0.03 0.00 -0.01 0.02 14 1 -0.05 0.01 -0.03 -0.09 0.04 -0.09 -0.15 0.06 -0.12 15 1 -0.10 0.06 -0.09 0.37 -0.21 0.30 -0.02 0.06 -0.02 16 6 -0.03 -0.01 -0.01 -0.07 0.07 0.06 0.00 -0.03 -0.01 17 1 0.14 -0.09 -0.14 0.22 -0.24 -0.11 -0.02 0.06 -0.03 18 1 -0.10 0.12 0.09 0.27 -0.30 -0.14 -0.11 0.11 0.09 19 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.02 -0.02 0.00 21 1 0.01 0.00 0.00 0.00 -0.03 -0.06 -0.03 -0.01 0.01 22 1 0.00 0.00 0.00 0.06 0.01 -0.03 -0.02 -0.01 0.01 23 6 0.01 0.02 0.04 -0.03 0.05 0.03 0.00 0.00 0.00 24 6 -0.04 -0.01 -0.04 -0.04 0.00 -0.05 0.00 0.00 0.01 25 6 0.03 0.05 0.05 0.01 0.01 0.02 0.00 0.00 0.01 26 6 -0.08 -0.05 -0.09 0.00 0.00 -0.01 -0.01 0.00 0.00 27 1 0.54 0.39 0.35 -0.01 0.00 0.00 0.09 -0.04 0.00 28 8 0.01 -0.04 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 29 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.10 -0.08 0.08 0.15 -0.13 0.13 -0.03 0.03 -0.03 31 1 0.06 -0.02 0.06 0.09 -0.03 0.07 0.00 0.00 0.01 32 1 0.00 -0.06 -0.05 0.07 -0.12 -0.02 -0.01 0.01 -0.01 33 1 0.06 -0.08 0.02 0.21 -0.32 -0.08 -0.02 0.03 0.01 34 1 0.10 -0.21 -0.04 -0.03 -0.08 -0.17 -0.18 0.08 -0.12 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 37 1 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 38 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 39 1 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.02 40 1 -0.09 0.04 -0.05 0.01 0.00 0.01 0.09 -0.03 0.04 41 1 -0.09 -0.01 -0.02 0.02 0.01 0.00 0.17 0.07 -0.01 42 1 0.14 0.08 -0.01 -0.05 -0.05 0.02 -0.41 -0.26 0.07 43 1 0.07 0.04 -0.01 -0.03 -0.02 0.01 -0.44 -0.26 0.09 82 83 84 A A A Frequencies -- 1389.4175 1395.1264 1403.9159 Red. masses -- 2.2326 2.1095 1.3622 Frc consts -- 2.5394 2.4191 1.5818 IR Inten -- 18.4563 32.3293 8.8988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.03 0.01 0.01 0.03 0.01 0.00 2 6 0.01 -0.07 0.06 -0.02 -0.04 0.03 -0.01 -0.01 0.01 3 6 0.12 0.01 0.03 0.10 0.00 0.03 0.03 0.00 0.01 4 6 -0.12 0.04 -0.06 -0.10 0.04 -0.06 -0.03 0.02 -0.02 5 6 -0.05 -0.05 0.02 -0.08 -0.06 0.03 -0.02 -0.02 0.01 6 6 0.09 0.08 -0.03 0.07 0.06 -0.03 0.03 0.02 0.00 7 6 -0.07 0.05 -0.06 -0.02 0.07 -0.07 -0.01 0.02 -0.02 8 6 -0.01 0.02 -0.04 0.01 -0.05 0.04 -0.02 -0.01 0.02 9 6 0.10 0.01 0.07 -0.07 0.05 -0.02 -0.01 -0.05 -0.05 10 6 -0.04 -0.06 0.02 0.00 0.05 -0.02 0.04 0.02 -0.03 11 1 0.04 0.36 -0.22 0.08 -0.33 0.02 -0.24 -0.06 0.31 12 7 0.01 0.01 0.01 0.03 0.00 0.00 -0.07 -0.03 0.01 13 6 0.00 0.00 0.02 -0.03 0.01 -0.02 -0.04 0.03 -0.04 14 1 -0.05 0.02 -0.04 0.01 -0.01 -0.01 0.53 -0.25 0.39 15 1 -0.11 0.09 -0.09 0.21 -0.09 0.17 -0.01 -0.07 0.01 16 6 0.04 -0.04 -0.02 -0.04 0.04 0.02 0.04 0.01 -0.01 17 1 -0.13 0.18 0.06 0.14 -0.18 -0.07 0.03 -0.06 0.04 18 1 -0.16 0.14 0.06 0.14 -0.13 -0.05 -0.12 0.14 0.02 19 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 20 1 0.01 -0.01 0.00 0.03 0.05 0.00 0.00 -0.01 -0.01 21 1 -0.03 0.00 0.03 0.05 0.00 -0.02 0.00 0.01 0.00 22 1 -0.03 0.00 0.02 0.03 0.02 -0.03 -0.01 -0.01 0.01 23 6 -0.04 0.04 0.01 0.05 -0.09 -0.03 -0.01 0.06 0.02 24 6 -0.03 -0.01 -0.03 0.02 0.01 0.04 0.00 -0.01 -0.02 25 6 0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 26 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 27 1 0.17 -0.02 0.05 -0.05 0.04 0.03 -0.02 0.02 0.01 28 8 0.01 -0.03 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 29 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.08 -0.08 0.07 -0.12 0.09 -0.08 0.07 -0.03 0.03 31 1 0.06 -0.04 0.04 -0.04 -0.02 -0.05 0.00 0.04 0.02 32 1 0.04 -0.01 0.05 -0.21 0.30 0.08 0.13 -0.23 -0.11 33 1 0.21 -0.34 -0.11 -0.20 0.32 0.06 0.04 -0.06 0.02 34 1 -0.30 0.09 -0.38 0.29 -0.31 0.04 0.04 0.20 0.32 35 8 0.03 -0.01 0.01 0.04 -0.01 0.02 0.01 0.00 0.00 36 6 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 37 1 0.04 0.00 0.01 0.06 -0.01 0.02 0.01 0.00 0.00 38 1 -0.01 0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 39 1 0.03 -0.02 0.01 0.06 -0.04 0.02 0.01 -0.01 0.01 40 1 0.11 -0.13 0.12 0.10 -0.10 0.10 0.05 -0.04 0.04 41 1 -0.12 -0.08 0.02 -0.11 -0.08 0.02 -0.02 -0.02 0.01 42 1 -0.12 -0.08 -0.01 -0.13 -0.09 0.02 -0.04 -0.08 0.02 43 1 -0.07 -0.02 0.02 -0.11 -0.06 0.02 -0.06 -0.04 0.05 85 86 87 A A A Frequencies -- 1414.1061 1425.2985 1466.5525 Red. masses -- 1.4028 1.4326 4.4457 Frc consts -- 1.6528 1.7147 5.6336 IR Inten -- 1.0908 30.9816 27.3128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 0.08 -0.06 2 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.15 0.12 3 6 -0.03 0.01 -0.02 -0.01 0.00 0.00 -0.12 0.02 -0.05 4 6 0.03 -0.01 0.02 0.01 0.00 0.00 0.11 0.04 0.00 5 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.08 -0.15 0.09 6 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.22 0.14 -0.15 7 6 0.00 -0.03 0.03 0.01 0.01 0.00 0.27 0.10 -0.01 8 6 0.04 0.04 -0.05 -0.01 -0.01 -0.01 -0.09 -0.04 0.01 9 6 0.01 0.05 0.06 -0.01 0.07 0.06 0.02 -0.01 0.00 10 6 -0.02 -0.01 0.01 0.09 -0.01 -0.06 -0.02 -0.01 0.01 11 1 0.07 0.08 -0.12 -0.44 0.16 0.49 0.06 0.03 -0.09 12 7 0.01 -0.01 0.01 -0.08 -0.03 -0.01 0.00 0.00 0.00 13 6 -0.09 0.03 -0.05 0.06 -0.01 0.03 0.01 0.00 0.00 14 1 0.45 -0.25 0.30 -0.04 0.07 0.03 -0.05 0.04 0.01 15 1 0.22 -0.12 0.20 -0.24 0.10 -0.21 0.01 0.03 0.00 16 6 0.03 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.10 -0.06 -0.03 -0.06 0.11 0.00 -0.08 0.00 0.08 18 1 -0.23 0.21 0.06 -0.02 0.00 -0.02 0.09 -0.05 0.02 19 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.01 -0.01 0.00 20 1 0.07 0.06 0.00 -0.15 -0.05 -0.06 0.07 0.03 0.02 21 1 0.06 0.01 -0.01 -0.07 -0.02 -0.05 0.05 0.01 0.02 22 1 0.04 0.02 -0.04 -0.09 -0.03 0.09 0.05 0.03 -0.05 23 6 0.00 -0.05 -0.02 0.00 -0.04 -0.01 0.00 0.01 0.00 24 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 25 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 26 6 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 27 1 0.11 -0.07 -0.02 0.01 -0.01 -0.01 0.07 0.11 0.08 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.05 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 -0.05 0.01 -0.02 -0.06 -0.02 0.00 0.04 0.02 0.00 31 1 0.00 -0.04 -0.03 0.00 -0.05 -0.04 0.00 0.02 0.03 32 1 -0.12 0.21 0.11 -0.09 0.16 0.10 0.01 -0.02 -0.02 33 1 -0.02 0.03 -0.02 0.01 0.00 -0.04 0.03 -0.03 -0.01 34 1 -0.08 -0.23 -0.42 0.16 -0.38 -0.27 -0.04 0.09 0.06 35 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 36 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 37 1 -0.02 0.01 -0.01 0.00 0.01 0.00 0.03 0.05 0.02 38 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.09 -0.03 39 1 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.04 0.00 -0.04 40 1 -0.03 0.04 -0.04 0.00 0.01 0.00 -0.09 0.19 -0.17 41 1 0.07 0.04 -0.01 0.04 0.01 0.00 0.44 0.21 -0.05 42 1 0.02 0.00 -0.01 -0.01 -0.09 0.03 -0.07 -0.35 0.03 43 1 0.00 0.00 0.01 0.06 0.03 0.03 -0.20 -0.09 0.29 88 89 90 A A A Frequencies -- 1486.4665 1499.7963 1501.3733 Red. masses -- 1.1576 1.0978 1.2744 Frc consts -- 1.5071 1.4549 1.6925 IR Inten -- 3.1254 7.8227 29.8310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.05 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 6 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.03 0.03 -0.01 7 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.11 0.04 0.10 -0.01 0.01 0.01 0.00 -0.01 0.00 12 7 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.11 0.12 -0.01 0.01 0.01 -0.01 0.01 0.02 15 1 -0.01 0.17 -0.07 0.00 0.01 0.00 0.02 0.02 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 -0.04 0.00 0.03 0.00 0.00 0.00 0.01 0.04 -0.03 18 1 0.02 0.01 0.05 0.00 0.00 0.00 -0.04 0.00 -0.04 19 6 -0.10 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.52 0.27 0.18 0.00 0.01 -0.01 -0.01 -0.01 -0.01 21 1 0.35 0.02 -0.06 0.01 0.00 -0.01 -0.01 0.00 0.00 22 1 0.46 0.03 -0.40 0.00 0.00 0.00 -0.01 0.00 0.01 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.03 -0.08 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.01 0.01 0.38 0.51 -0.28 0.01 0.01 -0.01 31 1 0.00 -0.02 -0.01 -0.09 0.52 0.46 0.00 0.01 0.01 32 1 0.01 0.00 0.00 -0.05 0.03 -0.02 0.00 0.01 0.01 33 1 0.00 -0.01 0.00 0.02 0.01 -0.05 0.00 -0.01 0.01 34 1 0.00 0.00 0.00 0.02 -0.05 -0.03 -0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 -0.04 37 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.35 -0.39 0.05 38 1 0.00 0.00 0.00 0.00 0.02 0.00 0.04 -0.50 0.27 39 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.30 -0.29 0.31 40 1 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.16 0.10 -0.11 41 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.16 -0.02 -0.03 42 1 0.03 -0.09 0.02 0.03 -0.05 0.01 0.05 -0.11 0.02 43 1 0.03 0.01 0.08 0.02 0.01 0.05 0.00 -0.01 0.12 91 92 93 A A A Frequencies -- 1502.5195 1513.4346 1520.7392 Red. masses -- 1.1343 1.0822 1.0477 Frc consts -- 1.5087 1.4605 1.4275 IR Inten -- 21.6256 3.4974 6.5059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.02 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 12 7 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.06 -0.07 -0.12 0.00 0.00 0.00 15 1 0.02 0.00 0.01 -0.09 -0.12 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.02 -0.06 0.00 0.00 0.00 17 1 0.00 -0.03 0.01 -0.19 -0.34 0.31 0.00 0.00 0.00 18 1 0.02 -0.01 0.01 0.28 0.07 0.42 0.00 0.00 0.00 19 6 0.01 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 20 1 -0.09 -0.02 -0.05 -0.17 0.15 -0.23 0.00 0.00 0.00 21 1 0.00 0.01 0.03 0.37 0.06 0.03 0.00 0.00 0.00 22 1 -0.08 0.06 0.06 -0.12 0.40 0.06 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.03 0.04 0.01 0.00 0.01 0.00 0.00 0.00 33 1 -0.03 -0.02 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.02 0.02 -0.02 0.01 -0.03 0.00 0.00 0.00 35 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.05 37 1 -0.06 0.04 -0.01 0.02 -0.03 0.00 0.40 -0.12 0.10 38 1 0.00 0.06 -0.04 0.00 -0.03 0.01 -0.04 0.34 0.63 39 1 -0.05 0.04 -0.03 0.02 -0.02 0.02 -0.53 0.10 0.05 40 1 0.03 -0.03 0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 41 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 42 1 0.36 -0.56 0.10 -0.03 0.04 -0.01 0.00 0.00 0.00 43 1 0.11 0.01 0.68 -0.01 0.00 -0.05 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1522.3455 1525.6895 1528.9923 Red. masses -- 1.0675 1.0881 1.0843 Frc consts -- 1.4576 1.4923 1.4935 IR Inten -- 22.6075 3.9350 3.9181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 0.01 -0.02 12 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 -0.04 -0.02 0.00 -0.01 0.00 -0.01 -0.04 -0.03 14 1 -0.16 0.21 0.36 -0.02 0.03 0.05 -0.13 0.19 0.38 15 1 0.23 0.37 0.01 0.03 0.05 0.00 0.24 0.35 0.01 16 6 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 -0.03 17 1 0.10 0.18 -0.17 -0.01 -0.04 0.02 -0.11 -0.25 0.20 18 1 -0.16 -0.03 -0.22 0.02 0.01 0.04 0.18 0.04 0.27 19 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 20 1 -0.22 0.20 -0.30 0.01 -0.03 0.02 0.00 -0.19 0.13 21 1 0.34 0.01 -0.07 -0.04 0.00 0.01 -0.25 0.00 0.09 22 1 -0.18 0.33 0.13 0.01 -0.03 0.00 0.00 -0.15 0.01 23 6 0.00 0.00 0.00 -0.01 0.01 -0.08 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.02 0.03 -0.03 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.00 -0.01 32 1 0.01 -0.02 -0.01 0.45 0.11 0.53 -0.05 0.00 -0.05 33 1 0.00 0.00 0.01 -0.30 -0.34 0.52 0.03 0.03 -0.06 34 1 -0.01 0.04 0.04 0.02 -0.01 0.01 0.00 -0.02 -0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 37 1 -0.03 0.01 -0.01 0.00 0.01 0.00 -0.18 -0.26 -0.11 38 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.13 -0.11 39 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.14 -0.12 0.25 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 0.04 -0.01 -0.02 0.04 -0.01 0.00 0.02 -0.01 43 1 -0.01 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.01 97 98 99 A A A Frequencies -- 1529.3868 1543.8189 1551.3660 Red. masses -- 1.0600 1.0482 2.7083 Frc consts -- 1.4608 1.4720 3.8404 IR Inten -- 34.1593 2.2431 86.4675 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 -0.04 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.10 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.12 -0.11 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.16 -0.07 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 -0.03 0.02 0.04 0.01 0.02 -0.03 12 7 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 13 6 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.07 0.11 0.21 -0.01 0.00 -0.02 0.00 0.00 0.00 15 1 0.13 0.20 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 -0.06 -0.13 0.10 0.04 0.07 -0.06 0.02 0.01 -0.02 18 1 0.10 0.02 0.15 -0.07 -0.01 -0.08 -0.01 0.00 -0.02 19 6 0.01 0.01 -0.01 -0.01 -0.02 -0.04 0.00 0.00 0.00 20 1 -0.01 -0.10 0.06 -0.07 -0.43 0.24 -0.01 0.00 0.00 21 1 -0.13 0.00 0.05 0.07 0.25 0.64 0.02 0.01 0.01 22 1 0.00 -0.07 0.01 0.11 0.46 -0.15 0.00 0.02 0.00 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 29 8 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 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.03 0.00 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 33 1 0.02 0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 34 1 0.00 -0.01 -0.02 0.02 -0.03 0.00 0.01 0.01 0.02 35 8 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.02 36 6 -0.04 -0.03 0.01 0.00 0.00 0.00 -0.03 0.04 -0.02 37 1 0.33 0.46 0.19 0.00 0.00 0.00 0.20 -0.26 0.02 38 1 0.01 -0.24 0.20 0.00 0.01 0.00 0.01 -0.32 0.12 39 1 0.27 0.21 -0.45 0.00 0.00 0.00 0.23 -0.20 0.20 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.18 0.23 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.49 0.09 0.07 42 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.05 100 101 102 A A A Frequencies -- 1649.0675 1683.8919 1823.0287 Red. masses -- 9.6284 7.5842 11.9545 Frc consts -- 15.4269 12.6703 23.4083 IR Inten -- 59.2863 25.3051 154.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 2 6 0.06 0.34 -0.25 0.20 -0.12 0.17 0.00 0.00 0.00 3 6 -0.19 -0.13 0.05 -0.28 -0.01 -0.07 0.00 0.00 0.00 4 6 0.08 0.09 -0.05 0.27 -0.11 0.15 -0.01 0.00 0.00 5 6 -0.29 -0.29 0.15 -0.21 0.04 -0.08 0.01 -0.01 0.01 6 6 0.29 0.29 -0.13 0.30 0.02 0.06 -0.01 0.01 -0.01 7 6 -0.01 -0.29 0.23 -0.29 0.20 -0.23 0.01 0.00 0.00 8 6 0.01 0.05 -0.04 0.02 -0.03 0.03 -0.01 0.01 0.01 9 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 10 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 -0.03 -0.04 0.03 0.01 0.04 -0.03 0.00 -0.01 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.01 0.05 0.02 -0.01 -0.02 0.00 0.00 0.00 18 1 0.00 0.05 0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.74 -0.20 -0.17 26 6 -0.02 -0.02 0.00 0.00 -0.02 0.01 -0.03 0.01 0.01 27 1 0.01 -0.03 0.01 -0.02 -0.04 0.00 0.01 0.04 0.03 28 8 -0.03 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 29 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.49 0.13 0.12 30 1 0.01 0.00 0.01 0.00 0.00 0.00 0.25 0.02 0.09 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 -0.07 32 1 -0.01 0.00 -0.01 0.01 0.01 0.02 0.05 -0.03 0.02 33 1 0.02 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.05 0.01 34 1 -0.05 -0.01 -0.08 0.03 0.02 0.04 -0.01 0.00 0.00 35 8 0.07 0.02 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 36 6 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 37 1 -0.05 0.07 0.00 -0.09 0.09 -0.01 0.01 0.00 0.00 38 1 -0.03 0.15 -0.06 0.01 0.10 -0.04 0.00 0.01 0.01 39 1 -0.06 0.03 -0.05 -0.09 0.07 -0.07 -0.02 0.00 0.00 40 1 0.03 0.13 -0.09 -0.21 0.24 -0.23 0.01 0.00 0.00 41 1 0.18 -0.01 0.07 0.33 0.18 -0.06 0.00 0.00 0.00 42 1 0.18 -0.05 0.03 -0.15 0.05 -0.02 0.00 0.00 0.00 43 1 0.18 0.05 0.14 -0.10 -0.03 -0.11 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 2950.1695 3017.9316 3025.6464 Red. masses -- 1.0611 1.0814 1.0689 Frc consts -- 5.4411 5.8030 5.7652 IR Inten -- 61.3720 15.5366 13.2717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.05 -0.05 0.04 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.02 0.00 -0.01 -0.09 -0.03 -0.08 -0.01 0.00 -0.01 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 15 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.01 0.01 0.01 0.04 0.02 0.04 0.02 0.01 0.02 18 1 -0.03 -0.04 0.02 -0.10 -0.14 0.07 -0.04 -0.06 0.03 19 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 -0.09 -0.09 0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.17 0.90 -0.33 -0.01 0.05 -0.02 0.00 0.01 0.00 22 1 0.10 -0.01 0.12 0.02 0.00 0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 24 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.05 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.02 -0.02 -0.04 -0.09 0.13 0.19 31 1 0.00 0.00 0.00 -0.12 -0.10 0.11 0.57 0.51 -0.54 32 1 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.07 -0.07 0.07 33 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.04 -0.02 -0.04 34 1 -0.05 -0.04 0.04 0.62 0.55 -0.45 0.11 0.10 -0.08 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3027.5823 3034.5196 3051.1330 Red. masses -- 1.0693 1.0645 1.0659 Frc consts -- 5.7748 5.7754 5.8467 IR Inten -- 13.1633 43.1800 5.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 0.02 11 1 0.20 0.06 0.17 -0.04 -0.01 -0.04 -0.32 -0.10 -0.28 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.00 -0.05 -0.06 0.02 -0.02 -0.02 0.01 15 1 0.00 0.00 0.00 -0.04 0.02 0.06 0.02 -0.01 -0.03 16 6 0.00 0.00 0.00 -0.01 -0.04 0.05 0.00 0.00 0.00 17 1 0.01 0.01 0.01 -0.29 -0.13 -0.26 0.02 0.01 0.01 18 1 -0.02 -0.03 0.01 0.47 0.64 -0.35 -0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 -0.01 21 1 0.00 0.01 0.00 -0.01 0.05 -0.02 0.00 -0.02 0.01 22 1 -0.01 0.00 -0.01 0.02 0.00 0.03 0.02 0.00 0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.06 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 -0.03 0.05 0.00 0.01 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.01 0.01 0.02 -0.03 -0.05 31 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 32 1 -0.04 -0.04 0.03 -0.02 -0.02 0.02 -0.31 -0.29 0.28 33 1 0.01 0.01 0.01 -0.01 0.00 -0.01 0.55 0.23 0.41 34 1 0.04 0.03 -0.03 0.13 0.11 -0.09 -0.05 -0.04 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 0.00 0.00 0.01 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.03 -0.19 -0.88 0.00 -0.01 -0.04 0.00 -0.02 -0.08 43 1 -0.14 0.28 0.05 -0.01 0.01 0.00 -0.01 0.02 0.00 109 110 111 A A A Frequencies -- 3055.6649 3059.0563 3060.8662 Red. masses -- 1.0773 1.0297 1.0639 Frc consts -- 5.9266 5.6770 5.8728 IR Inten -- 74.1537 50.8817 13.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.59 0.18 0.51 -0.03 -0.01 -0.02 -0.14 -0.04 -0.12 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.06 -0.02 14 1 0.10 0.13 -0.04 0.00 0.00 0.00 0.43 0.57 -0.20 15 1 -0.09 0.04 0.13 0.00 0.00 0.00 -0.31 0.14 0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.04 -0.02 -0.03 0.00 0.00 0.00 -0.13 -0.06 -0.13 18 1 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.04 -0.06 0.04 19 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.06 -0.07 -0.10 21 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.01 -0.06 0.02 22 1 -0.06 -0.01 -0.09 0.01 0.00 0.01 0.08 0.01 0.10 23 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.18 -0.16 0.16 0.01 0.01 -0.01 0.02 0.02 -0.02 33 1 0.27 0.11 0.20 0.00 0.00 0.00 -0.03 -0.01 -0.02 34 1 0.06 0.05 -0.04 -0.01 0.00 0.00 -0.02 -0.02 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 37 1 -0.01 0.00 0.03 -0.22 -0.07 0.62 0.00 0.00 -0.01 38 1 0.02 0.00 0.00 0.45 0.06 0.00 -0.01 0.00 0.00 39 1 -0.01 -0.02 -0.01 -0.15 -0.47 -0.34 0.00 0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.05 0.22 0.00 0.00 -0.02 0.00 -0.01 -0.05 43 1 0.06 -0.12 -0.02 0.00 0.01 0.00 -0.01 0.02 0.00 112 113 114 A A A Frequencies -- 3070.5259 3077.4646 3078.2322 Red. masses -- 1.0708 1.0848 1.0952 Frc consts -- 5.9482 6.0533 6.1141 IR Inten -- 67.0629 24.9739 13.7802 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 -0.04 0.07 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.11 -0.03 -0.10 0.00 0.00 0.00 -0.03 -0.01 -0.03 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.11 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.03 0.01 0.04 0.02 -0.01 -0.02 0.01 0.00 -0.01 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.08 -0.03 -0.07 0.02 0.01 0.02 0.01 0.00 0.01 18 1 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 19 6 0.06 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.29 0.35 0.48 0.00 -0.01 -0.01 -0.01 0.01 0.01 21 1 -0.02 0.15 -0.06 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.42 -0.05 -0.55 0.01 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.05 -0.07 0.00 0.00 0.00 27 1 0.00 -0.01 0.02 -0.19 -0.53 0.81 0.00 0.01 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 -0.01 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.03 -0.02 0.02 0.00 0.00 0.00 32 1 0.01 0.01 -0.01 0.03 0.03 -0.03 -0.01 -0.01 0.01 33 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.04 -0.01 -0.03 34 1 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.05 -0.32 43 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.43 -0.83 -0.09 115 116 117 A A A Frequencies -- 3086.9680 3093.8489 3102.0964 Red. masses -- 1.0967 1.1029 1.1061 Frc consts -- 6.1577 6.2199 6.2711 IR Inten -- 25.0433 33.1524 46.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 -0.02 0.02 0.00 0.01 -0.02 -0.01 -0.02 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.06 0.02 -0.06 14 1 0.01 0.02 -0.01 -0.02 -0.03 0.01 -0.35 -0.48 0.15 15 1 -0.19 0.09 0.27 -0.03 0.02 0.05 -0.38 0.19 0.56 16 6 -0.06 -0.04 -0.03 0.00 0.00 0.00 0.02 0.02 0.00 17 1 0.59 0.25 0.56 0.02 0.01 0.01 -0.13 -0.05 -0.12 18 1 0.19 0.27 -0.16 0.01 0.01 -0.01 -0.11 -0.15 0.09 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 20 1 -0.02 0.02 0.03 0.00 -0.01 -0.01 0.05 -0.06 -0.08 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 22 1 -0.05 0.00 -0.06 -0.01 0.00 -0.02 -0.09 -0.01 -0.11 23 6 0.00 0.00 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 0.03 -0.04 0.00 -0.01 0.02 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 -0.04 0.06 0.09 0.00 -0.01 -0.01 31 1 0.00 0.00 0.00 0.05 0.05 -0.06 0.00 0.00 0.00 32 1 -0.02 -0.02 0.02 0.47 0.44 -0.45 -0.03 -0.02 0.02 33 1 -0.03 -0.01 -0.02 0.43 0.17 0.34 -0.02 -0.01 -0.02 34 1 0.01 0.01 0.00 0.08 0.07 -0.06 -0.02 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 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 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.01 43 1 -0.01 0.01 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 118 119 120 A A A Frequencies -- 3114.5546 3122.5118 3133.0312 Red. masses -- 1.1034 1.0952 1.1072 Frc consts -- 6.3064 6.2912 6.4031 IR Inten -- 35.5975 17.7236 23.6209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.08 0.04 0.13 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.33 0.39 0.50 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.41 0.03 0.52 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.04 -0.04 -0.07 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 -0.31 0.55 0.72 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.15 -0.14 0.14 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.06 -0.06 0.06 0.00 0.00 0.00 33 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.09 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.09 -0.67 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.03 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.53 -0.36 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3158.6632 3183.0486 3210.9231 Red. masses -- 1.1070 1.0884 1.0924 Frc consts -- 6.5072 6.4971 6.6355 IR Inten -- 31.0303 13.7012 11.8610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.06 -0.05 0.01 -0.02 0.02 4 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.06 -0.05 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.09 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 0.01 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.86 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.10 0.35 0.26 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.21 0.19 -0.10 0.67 0.60 -0.31 41 1 0.00 0.00 0.00 0.20 -0.69 0.62 -0.07 0.21 -0.19 42 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 -0.01 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 299.15214 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3747.903410 6705.312385 8166.946800 X 0.999994 0.003522 -0.000686 Y -0.003523 0.999994 -0.000671 Z 0.000684 0.000673 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02311 0.01292 0.01061 Rotational constants (GHZ): 0.48153 0.26915 0.22098 Zero-point vibrational energy 960710.6 (Joules/Mol) 229.61535 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.93 93.29 101.39 158.77 181.86 (Kelvin) 204.31 275.36 304.83 312.49 320.18 342.82 357.40 412.51 435.14 449.84 478.30 496.50 531.84 547.73 595.36 644.67 668.35 689.29 703.81 731.79 754.05 795.21 810.56 855.29 857.46 882.01 906.97 936.77 1003.75 1038.83 1067.95 1100.58 1173.05 1180.37 1197.24 1240.61 1259.46 1297.99 1328.55 1343.24 1353.91 1374.02 1393.99 1438.32 1451.40 1476.68 1499.28 1525.97 1536.42 1544.70 1555.85 1586.33 1611.02 1632.69 1666.70 1675.92 1692.94 1703.74 1711.16 1720.37 1726.45 1761.35 1782.73 1783.66 1797.86 1823.61 1836.13 1853.59 1879.49 1897.64 1917.08 1932.94 1944.84 1950.13 1965.08 1980.48 1999.06 2007.27 2019.92 2034.58 2050.68 2110.04 2138.69 2157.87 2160.14 2161.79 2177.49 2188.00 2190.31 2195.12 2199.88 2200.44 2221.21 2232.07 2372.64 2422.74 2622.93 4244.63 4342.13 4353.22 4356.01 4365.99 4389.89 4396.41 4401.29 4403.90 4417.80 4427.78 4428.88 4441.45 4451.35 4463.22 4481.14 4492.59 4507.73 4544.61 4579.69 4619.80 Zero-point correction= 0.365915 (Hartree/Particle) Thermal correction to Energy= 0.383663 Thermal correction to Enthalpy= 0.384607 Thermal correction to Gibbs Free Energy= 0.321738 Sum of electronic and zero-point Energies= -978.583783 Sum of electronic and thermal Energies= -978.566035 Sum of electronic and thermal Enthalpies= -978.565091 Sum of electronic and thermal Free Energies= -978.627961 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 240.752 73.596 132.320 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.984 Rotational 0.889 2.981 33.684 Vibrational 238.975 67.635 55.651 Vibration 1 0.595 1.978 4.902 Vibration 2 0.597 1.971 4.304 Vibration 3 0.598 1.968 4.140 Vibration 4 0.606 1.941 3.263 Vibration 5 0.611 1.927 3.000 Vibration 6 0.615 1.911 2.777 Vibration 7 0.634 1.852 2.214 Vibration 8 0.643 1.823 2.028 Vibration 9 0.646 1.815 1.982 Vibration 10 0.648 1.807 1.938 Vibration 11 0.656 1.782 1.816 Vibration 12 0.662 1.765 1.742 Vibration 13 0.684 1.698 1.493 Vibration 14 0.694 1.669 1.403 Vibration 15 0.701 1.650 1.348 Vibration 16 0.714 1.611 1.248 Vibration 17 0.723 1.585 1.189 Vibration 18 0.742 1.535 1.081 Vibration 19 0.750 1.511 1.036 Vibration 20 0.777 1.440 0.913 Vibration 21 0.807 1.365 0.802 Vibration 22 0.822 1.329 0.753 Vibration 23 0.836 1.296 0.713 Vibration 24 0.845 1.274 0.686 Vibration 25 0.864 1.231 0.637 Vibration 26 0.879 1.197 0.601 Vibration 27 0.908 1.134 0.539 Vibration 28 0.919 1.111 0.517 Vibration 29 0.952 1.044 0.459 Vibration 30 0.954 1.040 0.457 Vibration 31 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.102605-147 -147.988832 -340.756878 Total V=0 0.209022D+21 20.320191 46.788969 Vib (Bot) 0.983772-163 -163.007105 -375.337731 Vib (Bot) 1 0.431573D+01 0.635055 1.462267 Vib (Bot) 2 0.318303D+01 0.502841 1.157834 Vib (Bot) 3 0.292637D+01 0.466329 1.073762 Vib (Bot) 4 0.185591D+01 0.268556 0.618373 Vib (Bot) 5 0.161435D+01 0.207997 0.478930 Vib (Bot) 6 0.143110D+01 0.155670 0.358444 Vib (Bot) 7 0.104522D+01 0.019207 0.044225 Vib (Bot) 8 0.936741D+00 -0.028380 -0.065348 Vib (Bot) 9 0.911791D+00 -0.040105 -0.092345 Vib (Bot) 10 0.887904D+00 -0.051634 -0.118892 Vib (Bot) 11 0.823561D+00 -0.084304 -0.194118 Vib (Bot) 12 0.786284D+00 -0.104421 -0.240438 Vib (Bot) 13 0.668183D+00 -0.175105 -0.403193 Vib (Bot) 14 0.627943D+00 -0.202080 -0.465306 Vib (Bot) 15 0.603867D+00 -0.219059 -0.504402 Vib (Bot) 16 0.561204D+00 -0.250879 -0.577671 Vib (Bot) 17 0.536342D+00 -0.270558 -0.622983 Vib (Bot) 18 0.492637D+00 -0.307473 -0.707983 Vib (Bot) 19 0.474715D+00 -0.323567 -0.745041 Vib (Bot) 20 0.426343D+00 -0.370241 -0.852511 Vib (Bot) 21 0.383322D+00 -0.416436 -0.958880 Vib (Bot) 22 0.364780D+00 -0.437969 -1.008460 Vib (Bot) 23 0.349375D+00 -0.456708 -1.051609 Vib (Bot) 24 0.339196D+00 -0.469550 -1.081179 Vib (Bot) 25 0.320655D+00 -0.493962 -1.137390 Vib (Bot) 26 0.306830D+00 -0.513102 -1.181462 Vib (Bot) 27 0.283200D+00 -0.547907 -1.261602 Vib (Bot) 28 0.274973D+00 -0.560710 -1.291082 Vib (Bot) 29 0.252620D+00 -0.597532 -1.375869 Vib (Bot) 30 0.251590D+00 -0.599307 -1.379956 Vib (Bot) 31 0.240309D+00 -0.619230 -1.425829 Vib (V=0) 0.200409D+06 5.301918 12.208117 Vib (V=0) 1 0.484460D+01 0.685258 1.577865 Vib (V=0) 2 0.372206D+01 0.570784 1.314278 Vib (V=0) 3 0.346877D+01 0.540176 1.243801 Vib (V=0) 4 0.242208D+01 0.384188 0.884627 Vib (V=0) 5 0.219000D+01 0.340445 0.783904 Vib (V=0) 6 0.201593D+01 0.304476 0.701082 Vib (V=0) 7 0.165865D+01 0.219756 0.506006 Vib (V=0) 8 0.156183D+01 0.193634 0.445858 Vib (V=0) 9 0.153989D+01 0.187489 0.431708 Vib (V=0) 10 0.151901D+01 0.181559 0.418056 Vib (V=0) 11 0.146346D+01 0.165380 0.380803 Vib (V=0) 12 0.143180D+01 0.155881 0.358929 Vib (V=0) 13 0.133455D+01 0.125334 0.288592 Vib (V=0) 14 0.130269D+01 0.114841 0.264432 Vib (V=0) 15 0.128400D+01 0.108565 0.249980 Vib (V=0) 16 0.125163D+01 0.097477 0.224448 Vib (V=0) 17 0.123326D+01 0.091053 0.209657 Vib (V=0) 18 0.120192D+01 0.079875 0.183920 Vib (V=0) 19 0.118946D+01 0.075350 0.173499 Vib (V=0) 20 0.115709D+01 0.063367 0.145909 Vib (V=0) 21 0.113003D+01 0.053089 0.122243 Vib (V=0) 22 0.111892D+01 0.048800 0.112366 Vib (V=0) 23 0.110997D+01 0.045311 0.104333 Vib (V=0) 24 0.110420D+01 0.043046 0.099118 Vib (V=0) 25 0.109399D+01 0.039012 0.089828 Vib (V=0) 26 0.108664D+01 0.036085 0.083089 Vib (V=0) 27 0.107463D+01 0.031260 0.071979 Vib (V=0) 28 0.107062D+01 0.029636 0.068240 Vib (V=0) 29 0.106019D+01 0.025385 0.058451 Vib (V=0) 30 0.105973D+01 0.025195 0.058014 Vib (V=0) 31 0.105475D+01 0.023150 0.053305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.203373D+09 8.308293 19.130553 Rotational 0.512838D+07 6.709980 15.450300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001891 -0.000012452 -0.000001649 2 6 0.000003073 -0.000005152 0.000001649 3 6 -0.000001730 -0.000004163 -0.000001716 4 6 -0.000001252 0.000004959 0.000003814 5 6 0.000002069 0.000009710 -0.000000163 6 6 -0.000000017 0.000009644 -0.000000557 7 6 -0.000002393 0.000003960 0.000002977 8 6 0.000000108 0.000002149 -0.000000233 9 6 -0.000000203 -0.000006007 -0.000002445 10 6 -0.000000136 -0.000014269 -0.000000464 11 1 -0.000000403 -0.000017248 -0.000002982 12 7 -0.000003848 -0.000011913 0.000007638 13 6 -0.000005563 -0.000007643 0.000010752 14 1 -0.000005836 -0.000006469 0.000012261 15 1 -0.000006863 -0.000008032 0.000016454 16 6 -0.000002297 -0.000000909 0.000008952 17 1 -0.000004255 0.000004939 0.000012016 18 1 -0.000002819 0.000000498 0.000008129 19 6 -0.000003582 -0.000016404 0.000007525 20 1 -0.000006418 -0.000017675 0.000013010 21 1 -0.000003126 -0.000012336 0.000005742 22 1 -0.000003069 -0.000021714 0.000004118 23 6 0.000002867 -0.000003809 -0.000010633 24 6 0.000007872 0.000002229 -0.000015278 25 6 0.000004105 0.000008809 -0.000008799 26 6 0.000001575 0.000008062 0.000000166 27 1 0.000000806 0.000011233 -0.000000033 28 8 -0.000000605 0.000014442 -0.000002515 29 8 0.000005407 0.000013956 -0.000012282 30 1 0.000007206 0.000003500 -0.000018571 31 1 0.000004386 0.000002651 -0.000011684 32 1 0.000004198 -0.000004431 -0.000012247 33 1 0.000004574 -0.000008798 -0.000013859 34 1 0.000000430 -0.000006424 -0.000002939 35 8 0.000001846 0.000015812 0.000002280 36 6 0.000000380 0.000023909 0.000002908 37 1 0.000000976 0.000025120 0.000003238 38 1 0.000002374 0.000027993 -0.000000455 39 1 0.000004571 0.000022309 -0.000004790 40 1 -0.000000163 0.000006129 0.000001211 41 1 -0.000000870 -0.000007035 0.000000796 42 1 0.000000582 -0.000013745 -0.000005045 43 1 -0.000002065 -0.000015384 0.000003702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027993 RMS 0.000008733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006395 RMS 0.000000781 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 --- 0.00207 0.00303 0.00351 0.00366 0.00558 Eigenvalues --- 0.00651 0.00952 0.01045 0.01225 0.01310 Eigenvalues --- 0.01530 0.01706 0.01841 0.01907 0.01931 Eigenvalues --- 0.02112 0.02267 0.02305 0.02586 0.02778 Eigenvalues --- 0.02846 0.03213 0.03563 0.03920 0.03986 Eigenvalues --- 0.04072 0.04157 0.04276 0.04358 0.04507 Eigenvalues --- 0.04598 0.04637 0.05188 0.05370 0.05466 Eigenvalues --- 0.05534 0.05967 0.06298 0.06316 0.06477 Eigenvalues --- 0.06597 0.06653 0.06964 0.07125 0.07327 Eigenvalues --- 0.07480 0.07951 0.08226 0.08856 0.08951 Eigenvalues --- 0.09011 0.09284 0.09599 0.10195 0.10482 Eigenvalues --- 0.11121 0.12161 0.12460 0.13138 0.13297 Eigenvalues --- 0.13395 0.13814 0.16160 0.16834 0.17146 Eigenvalues --- 0.17644 0.17912 0.18393 0.18450 0.18817 Eigenvalues --- 0.18993 0.19069 0.19425 0.19645 0.20035 Eigenvalues --- 0.20243 0.20987 0.21980 0.23354 0.23550 Eigenvalues --- 0.23823 0.24716 0.25098 0.25374 0.26344 Eigenvalues --- 0.27059 0.27196 0.29127 0.29910 0.30266 Eigenvalues --- 0.30383 0.31343 0.32500 0.32565 0.32811 Eigenvalues --- 0.32842 0.32926 0.33072 0.33141 0.33205 Eigenvalues --- 0.33505 0.33641 0.33773 0.33782 0.33813 Eigenvalues --- 0.33937 0.34004 0.34010 0.34450 0.34523 Eigenvalues --- 0.34614 0.35017 0.35733 0.36467 0.36678 Eigenvalues --- 0.36787 0.38201 0.39626 0.45175 0.45835 Eigenvalues --- 0.48317 0.57413 0.87024 Angle between quadratic step and forces= 73.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008667 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86865 0.00000 0.00000 0.00001 0.00001 2.86866 R2 2.94416 0.00000 0.00000 -0.00001 -0.00001 2.94415 R3 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R4 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R5 2.65690 0.00000 0.00000 -0.00001 -0.00001 2.65689 R6 2.61244 0.00000 0.00000 0.00001 0.00001 2.61244 R7 2.63590 0.00000 0.00000 0.00001 0.00001 2.63591 R8 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R9 2.66709 0.00000 0.00000 -0.00001 -0.00001 2.66709 R10 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R11 2.64070 0.00000 0.00000 0.00001 0.00001 2.64071 R12 2.57272 0.00000 0.00000 0.00001 0.00001 2.57273 R13 2.62598 0.00000 0.00000 -0.00001 -0.00001 2.62597 R14 2.62395 0.00000 0.00000 0.00000 0.00000 2.62394 R15 2.85286 0.00000 0.00000 0.00000 0.00000 2.85286 R16 2.91562 0.00000 0.00000 -0.00001 -0.00001 2.91561 R17 2.93165 0.00000 0.00000 0.00001 0.00001 2.93166 R18 2.93754 0.00000 0.00000 0.00000 0.00000 2.93754 R19 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R20 2.89646 0.00000 0.00000 0.00000 0.00000 2.89647 R21 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 R22 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R23 2.79047 0.00000 0.00000 -0.00001 -0.00001 2.79046 R24 2.77749 0.00000 0.00000 0.00000 0.00000 2.77749 R25 2.75432 0.00000 0.00000 0.00000 0.00000 2.75432 R26 2.07109 0.00000 0.00000 0.00000 0.00000 2.07109 R27 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R28 2.91371 0.00000 0.00000 0.00000 0.00000 2.91371 R29 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 R30 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 R31 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R32 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 R33 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 R34 2.92066 0.00000 0.00000 -0.00001 -0.00001 2.92065 R35 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R36 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 R37 2.87130 0.00000 0.00000 0.00001 0.00001 2.87131 R38 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R39 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 R40 2.92226 0.00000 0.00000 0.00000 0.00000 2.92226 R41 2.29273 0.00000 0.00000 0.00000 0.00000 2.29273 R42 2.07206 0.00000 0.00000 0.00000 0.00000 2.07206 R43 2.73454 0.00000 0.00000 0.00000 0.00000 2.73454 R44 2.70420 0.00000 0.00000 0.00001 0.00001 2.70421 R45 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06879 R46 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R47 2.06797 0.00000 0.00000 0.00000 0.00000 2.06798 A1 2.00238 0.00000 0.00000 0.00000 0.00000 2.00238 A2 1.89358 0.00000 0.00000 -0.00001 -0.00001 1.89357 A3 1.94894 0.00000 0.00000 0.00000 0.00000 1.94895 A4 1.89242 0.00000 0.00000 -0.00001 -0.00001 1.89241 A5 1.86997 0.00000 0.00000 0.00002 0.00002 1.86999 A6 1.84987 0.00000 0.00000 0.00000 0.00000 1.84988 A7 2.19751 0.00000 0.00000 0.00001 0.00001 2.19752 A8 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06223 A9 2.02025 0.00000 0.00000 0.00000 0.00000 2.02025 A10 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A11 2.10047 0.00000 0.00000 0.00000 0.00000 2.10047 A12 2.07843 0.00000 0.00000 0.00000 0.00000 2.07843 A13 2.14556 0.00000 0.00000 0.00000 0.00000 2.14556 A14 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A15 2.03661 0.00000 0.00000 0.00000 0.00000 2.03661 A16 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 A17 2.03568 0.00000 0.00000 0.00000 0.00000 2.03569 A18 2.22375 0.00000 0.00000 0.00000 0.00000 2.22375 A19 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A20 2.24412 0.00000 0.00000 0.00000 0.00000 2.24413 A21 1.93916 0.00000 0.00000 0.00000 0.00000 1.93916 A22 2.17212 0.00000 0.00000 0.00000 0.00000 2.17212 A23 2.20911 0.00000 0.00000 0.00000 0.00000 2.20911 A24 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A25 1.90423 0.00000 0.00000 0.00001 0.00001 1.90424 A26 1.93413 0.00000 0.00000 -0.00001 -0.00001 1.93412 A27 1.70673 0.00000 0.00000 0.00000 0.00000 1.70673 A28 1.88583 0.00000 0.00000 0.00000 0.00000 1.88583 A29 2.06587 0.00000 0.00000 0.00001 0.00001 2.06587 A30 1.95926 0.00000 0.00000 -0.00001 -0.00001 1.95925 A31 1.84992 0.00000 0.00000 0.00000 0.00000 1.84992 A32 1.96563 0.00000 0.00000 0.00000 0.00000 1.96563 A33 1.89612 0.00000 0.00000 0.00001 0.00001 1.89612 A34 2.01883 0.00000 0.00000 0.00000 0.00000 2.01883 A35 1.86712 0.00000 0.00000 0.00000 0.00000 1.86712 A36 1.86148 0.00000 0.00000 0.00001 0.00001 1.86149 A37 1.97697 0.00000 0.00000 -0.00001 -0.00001 1.97697 A38 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A39 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A40 1.89075 0.00000 0.00000 0.00000 0.00000 1.89075 A41 1.94046 0.00000 0.00000 0.00000 0.00000 1.94046 A42 1.84957 0.00000 0.00000 0.00000 0.00000 1.84957 A43 1.96801 0.00000 0.00000 0.00001 0.00001 1.96802 A44 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 A45 1.98348 0.00000 0.00000 0.00001 0.00001 1.98349 A46 1.88899 0.00000 0.00000 0.00000 0.00000 1.88899 A47 1.88784 0.00000 0.00000 0.00000 0.00000 1.88784 A48 1.99959 0.00000 0.00000 0.00000 0.00000 1.99959 A49 1.86030 0.00000 0.00000 0.00000 0.00000 1.86030 A50 1.89573 0.00000 0.00000 0.00000 0.00000 1.89574 A51 1.92609 0.00000 0.00000 0.00000 0.00000 1.92609 A52 1.92631 0.00000 0.00000 0.00001 0.00001 1.92632 A53 1.92278 0.00000 0.00000 0.00000 0.00000 1.92278 A54 1.89754 0.00000 0.00000 -0.00001 -0.00001 1.89753 A55 1.91391 0.00000 0.00000 0.00000 0.00000 1.91391 A56 1.93097 0.00000 0.00000 -0.00001 -0.00001 1.93097 A57 1.87157 0.00000 0.00000 0.00000 0.00000 1.87157 A58 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A59 2.01785 0.00000 0.00000 0.00000 0.00000 2.01785 A60 1.90740 0.00000 0.00000 0.00000 0.00000 1.90740 A61 1.87481 0.00000 0.00000 0.00000 0.00000 1.87481 A62 1.87886 0.00000 0.00000 0.00000 0.00000 1.87886 A63 1.87700 0.00000 0.00000 0.00000 0.00000 1.87700 A64 1.91710 0.00000 0.00000 0.00001 0.00001 1.91710 A65 1.93965 0.00000 0.00000 -0.00001 -0.00001 1.93965 A66 1.92206 0.00000 0.00000 0.00000 0.00000 1.92206 A67 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A68 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A69 1.86589 0.00000 0.00000 0.00000 0.00000 1.86588 A70 1.91775 0.00000 0.00000 0.00002 0.00002 1.91777 A71 1.96215 0.00000 0.00000 0.00000 0.00000 1.96216 A72 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A73 1.88704 0.00000 0.00000 -0.00001 -0.00001 1.88703 A74 1.90768 0.00000 0.00000 -0.00001 -0.00001 1.90767 A75 1.88659 0.00000 0.00000 -0.00001 -0.00001 1.88658 A76 2.01922 0.00000 0.00000 0.00000 0.00000 2.01923 A77 2.14619 0.00000 0.00000 0.00000 0.00000 2.14619 A78 2.11728 0.00000 0.00000 0.00000 0.00000 2.11728 A79 1.97084 0.00000 0.00000 0.00000 0.00000 1.97084 A80 1.97589 0.00000 0.00000 0.00000 0.00000 1.97589 A81 1.83553 0.00000 0.00000 0.00000 0.00000 1.83553 A82 1.90243 0.00000 0.00000 0.00000 0.00000 1.90244 A83 1.90408 0.00000 0.00000 0.00000 0.00000 1.90408 A84 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A85 1.83290 0.00000 0.00000 0.00001 0.00001 1.83290 A86 2.06835 0.00001 0.00000 0.00000 0.00000 2.06834 A87 1.94263 0.00000 0.00000 0.00000 0.00000 1.94264 A88 1.83791 0.00000 0.00000 0.00000 0.00000 1.83791 A89 1.94410 0.00000 0.00000 -0.00001 -0.00001 1.94409 A90 1.91475 0.00000 0.00000 0.00001 0.00001 1.91476 A91 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A92 1.92306 0.00000 0.00000 0.00000 0.00000 1.92306 D1 3.10542 0.00000 0.00000 -0.00009 -0.00009 3.10533 D2 -0.12574 0.00000 0.00000 -0.00009 -0.00009 -0.12584 D3 -1.05893 0.00000 0.00000 -0.00011 -0.00011 -1.05903 D4 1.99310 0.00000 0.00000 -0.00012 -0.00012 1.99298 D5 0.97353 0.00000 0.00000 -0.00011 -0.00011 0.97342 D6 -2.25763 0.00000 0.00000 -0.00012 -0.00012 -2.25775 D7 0.63739 0.00000 0.00000 0.00006 0.00006 0.63745 D8 2.71901 0.00000 0.00000 0.00005 0.00005 2.71906 D9 -1.55657 0.00000 0.00000 0.00005 0.00005 -1.55652 D10 -1.48208 0.00000 0.00000 0.00008 0.00008 -1.48200 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-1.66471 0.00000 0.00000 0.00004 0.00004 -1.66467 D49 0.38520 0.00000 0.00000 0.00002 0.00002 0.38523 D50 0.98967 0.00000 0.00000 0.00000 0.00000 0.98967 D51 -1.23420 0.00000 0.00000 0.00001 0.00001 -1.23420 D52 2.99088 0.00000 0.00000 0.00000 0.00000 2.99088 D53 -1.11451 0.00000 0.00000 0.00000 0.00000 -1.11450 D54 2.94481 0.00000 0.00000 0.00001 0.00001 2.94482 D55 0.88670 0.00000 0.00000 0.00000 0.00000 0.88671 D56 2.91803 0.00000 0.00000 0.00000 0.00000 2.91804 D57 0.69416 0.00000 0.00000 0.00001 0.00001 0.69417 D58 -1.36394 0.00000 0.00000 0.00000 0.00000 -1.36394 D59 -1.07671 0.00000 0.00000 -0.00001 -0.00001 -1.07673 D60 1.03936 0.00000 0.00000 0.00000 0.00000 1.03936 D61 3.08557 0.00000 0.00000 -0.00001 -0.00001 3.08556 D62 1.00867 0.00000 0.00000 -0.00001 -0.00001 1.00866 D63 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D64 -1.11223 0.00000 0.00000 0.00000 0.00000 -1.11223 D65 -2.96508 0.00000 0.00000 0.00000 0.00000 -2.96508 D66 -0.84900 0.00000 0.00000 0.00001 0.00001 -0.84899 D67 1.19721 0.00000 0.00000 0.00000 0.00000 1.19721 D68 1.50068 0.00000 0.00000 0.00000 0.00000 1.50069 D69 -2.61011 0.00000 0.00000 0.00000 0.00000 -2.61011 D70 -0.57378 0.00000 0.00000 0.00000 0.00000 -0.57378 D71 -0.53605 0.00000 0.00000 -0.00001 -0.00001 -0.53606 D72 1.63634 0.00000 0.00000 -0.00001 -0.00001 1.63633 D73 -2.61051 0.00000 0.00000 -0.00001 -0.00001 -2.61052 D74 -2.75215 0.00000 0.00000 -0.00001 -0.00001 -2.75216 D75 -0.57976 0.00000 0.00000 -0.00001 -0.00001 -0.57977 D76 1.45657 0.00000 0.00000 -0.00001 -0.00001 1.45656 D77 -1.07810 0.00000 0.00000 -0.00001 -0.00001 -1.07811 D78 3.13749 0.00000 0.00000 0.00000 0.00000 3.13750 D79 1.11190 0.00000 0.00000 0.00001 0.00001 1.11191 D80 1.11353 0.00000 0.00000 -0.00002 -0.00002 1.11351 D81 -0.95406 0.00000 0.00000 -0.00001 -0.00001 -0.95407 D82 -2.97965 0.00000 0.00000 0.00000 0.00000 -2.97966 D83 -3.09908 0.00000 0.00000 -0.00001 -0.00001 -3.09910 D84 1.11651 0.00000 0.00000 0.00000 0.00000 1.11651 D85 -0.90908 0.00000 0.00000 0.00000 0.00000 -0.90908 D86 -0.95285 0.00000 0.00000 0.00001 0.00001 -0.95284 D87 1.15689 0.00000 0.00000 0.00001 0.00001 1.15690 D88 -3.06198 0.00000 0.00000 0.00000 0.00000 -3.06198 D89 -3.08396 0.00000 0.00000 0.00002 0.00002 -3.08394 D90 -0.97422 0.00000 0.00000 0.00002 0.00002 -0.97420 D91 1.09009 0.00000 0.00000 0.00002 0.00002 1.09011 D92 1.12555 0.00000 0.00000 0.00002 0.00002 1.12556 D93 -3.04790 0.00000 0.00000 0.00002 0.00002 -3.04788 D94 -0.98359 0.00000 0.00000 0.00001 0.00001 -0.98357 D95 1.23691 0.00000 0.00000 0.00001 0.00001 1.23691 D96 -2.75384 0.00000 0.00000 0.00002 0.00002 -2.75382 D97 -0.97737 0.00000 0.00000 0.00000 0.00000 -0.97737 D98 1.31506 0.00000 0.00000 0.00002 0.00002 1.31508 D99 -3.02815 0.00000 0.00000 0.00001 0.00001 -3.02814 D100 -0.73572 0.00000 0.00000 0.00002 0.00002 -0.73570 D101 -1.26387 0.00000 0.00000 -0.00002 -0.00002 -1.26389 D102 3.01020 0.00000 0.00000 -0.00002 -0.00002 3.01019 D103 0.85397 0.00000 0.00000 -0.00002 -0.00002 0.85395 D104 2.72537 0.00000 0.00000 -0.00002 -0.00002 2.72535 D105 0.71626 0.00000 0.00000 -0.00002 -0.00002 0.71624 D106 -1.43997 0.00000 0.00000 -0.00002 -0.00002 -1.43999 D107 2.99283 0.00000 0.00000 0.00009 0.00009 2.99293 D108 -1.17657 0.00000 0.00000 0.00009 0.00009 -1.17648 D109 0.94333 0.00000 0.00000 0.00009 0.00009 0.94342 D110 -1.00551 0.00000 0.00000 0.00010 0.00010 -1.00541 D111 1.10827 0.00000 0.00000 0.00010 0.00010 1.10837 D112 -3.05501 0.00000 0.00000 0.00010 0.00010 -3.05491 D113 -0.87051 0.00000 0.00000 0.00003 0.00003 -0.87048 D114 -2.99185 0.00000 0.00000 0.00002 0.00002 -2.99183 D115 1.23045 0.00000 0.00000 0.00002 0.00002 1.23047 D116 1.24364 0.00000 0.00000 0.00003 0.00003 1.24366 D117 -0.87771 0.00000 0.00000 0.00002 0.00002 -0.87769 D118 -2.93859 0.00000 0.00000 0.00002 0.00002 -2.93857 D119 -3.00612 0.00000 0.00000 0.00002 0.00002 -3.00609 D120 1.15573 0.00000 0.00000 0.00002 0.00002 1.15574 D121 -0.90516 0.00000 0.00000 0.00002 0.00002 -0.90514 D122 1.09374 0.00000 0.00000 -0.00003 -0.00003 1.09371 D123 -3.08700 0.00000 0.00000 -0.00002 -0.00002 -3.08702 D124 -0.99598 0.00000 0.00000 -0.00003 -0.00003 -0.99601 D125 -1.03683 0.00000 0.00000 -0.00003 -0.00003 -1.03685 D126 1.06562 0.00000 0.00000 -0.00002 -0.00002 1.06560 D127 -3.12654 0.00000 0.00000 -0.00002 -0.00002 -3.12657 D128 -3.07517 0.00000 0.00000 -0.00002 -0.00002 -3.07519 D129 -0.97272 0.00000 0.00000 -0.00001 -0.00001 -0.97273 D130 1.11830 0.00000 0.00000 -0.00002 -0.00002 1.11828 D131 -0.97075 0.00000 0.00000 0.00004 0.00004 -0.97071 D132 2.13758 0.00000 0.00000 0.00006 0.00006 2.13764 D133 -3.11805 0.00000 0.00000 0.00003 0.00003 -3.11802 D134 -0.00971 0.00000 0.00000 0.00004 0.00004 -0.00967 D135 1.11539 0.00000 0.00000 0.00005 0.00005 1.11544 D136 -2.05945 0.00000 0.00000 0.00007 0.00007 -2.05939 D137 0.67771 0.00000 0.00000 -0.00003 -0.00003 0.67768 D138 -1.53429 0.00000 0.00000 -0.00003 -0.00003 -1.53431 D139 2.71192 0.00000 0.00000 -0.00003 -0.00003 2.71190 D140 -2.43123 0.00000 0.00000 -0.00004 -0.00004 -2.43127 D141 1.63996 0.00000 0.00000 -0.00004 -0.00004 1.63992 D142 -0.39701 0.00000 0.00000 -0.00004 -0.00004 -0.39706 D143 0.57505 0.00000 0.00000 -0.00002 -0.00002 0.57503 D144 -1.54361 0.00000 0.00000 -0.00002 -0.00002 -1.54363 D145 2.68229 0.00000 0.00000 -0.00002 -0.00002 2.68227 D146 1.24189 0.00000 0.00000 0.00002 0.00002 1.24191 D147 -2.96759 0.00000 0.00000 0.00004 0.00004 -2.96756 D148 -0.88316 0.00000 0.00000 0.00003 0.00003 -0.88313 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.232219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 -DE/DX = 0.0 ! ! R2 R(1,10) 1.558 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,43) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.406 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3824 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R8 R(3,41) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R10 R(4,40) 1.086 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3974 -DE/DX = 0.0 ! ! R12 R(5,35) 1.3614 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R14 R(6,28) 1.3885 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5097 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5429 -DE/DX = 0.0 ! ! R17 R(8,16) 1.5514 -DE/DX = 0.0 ! ! R18 R(8,26) 1.5545 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5637 -DE/DX = 0.0 ! ! R20 R(9,23) 1.5327 -DE/DX = 0.0 ! ! R21 R(9,34) 1.0999 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0969 -DE/DX = 0.0 ! ! R23 R(10,12) 1.4767 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4698 -DE/DX = 0.0 ! ! R25 R(12,19) 1.4575 -DE/DX = 0.0 ! ! R26 R(13,14) 1.096 -DE/DX = 0.0 ! ! R27 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R28 R(13,16) 1.5419 -DE/DX = 0.0 ! ! R29 R(16,17) 1.0968 -DE/DX = 0.0 ! ! R30 R(16,18) 1.0993 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0957 -DE/DX = 0.0 ! ! R32 R(19,21) 1.1062 -DE/DX = 0.0 ! ! R33 R(19,22) 1.096 -DE/DX = 0.0 ! ! R34 R(23,24) 1.5455 -DE/DX = 0.0 ! ! R35 R(23,32) 1.0966 -DE/DX = 0.0 ! ! R36 R(23,33) 1.0972 -DE/DX = 0.0 ! ! R37 R(24,25) 1.5194 -DE/DX = 0.0 ! ! R38 R(24,30) 1.0937 -DE/DX = 0.0 ! ! R39 R(24,31) 1.1008 -DE/DX = 0.0 ! ! R40 R(25,26) 1.5464 -DE/DX = 0.0 ! ! R41 R(25,29) 1.2133 -DE/DX = 0.0 ! ! R42 R(26,27) 1.0965 -DE/DX = 0.0 ! ! R43 R(26,28) 1.4471 -DE/DX = 0.0 ! ! R44 R(35,36) 1.431 -DE/DX = 0.0 ! ! R45 R(36,37) 1.0948 -DE/DX = 0.0 ! ! R46 R(36,38) 1.0921 -DE/DX = 0.0 ! ! R47 R(36,39) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,10) 114.7279 -DE/DX = 0.0 ! ! A2 A(2,1,42) 108.4944 -DE/DX = 0.0 ! ! A3 A(2,1,43) 111.6663 -DE/DX = 0.0 ! ! A4 A(10,1,42) 108.4279 -DE/DX = 0.0 ! ! A5 A(10,1,43) 107.1416 -DE/DX = 0.0 ! ! A6 A(42,1,43) 105.99 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.9078 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.158 -DE/DX = 0.0 ! ! A9 A(3,2,7) 115.7519 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.555 -DE/DX = 0.0 ! ! A11 A(2,3,41) 120.348 -DE/DX = 0.0 ! ! A12 A(4,3,41) 119.0855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.9313 -DE/DX = 0.0 ! ! A14 A(3,4,40) 120.3276 -DE/DX = 0.0 ! ! A15 A(5,4,40) 116.6889 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.9523 -DE/DX = 0.0 ! ! A17 A(4,5,35) 116.6359 -DE/DX = 0.0 ! ! A18 A(6,5,35) 127.4117 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2596 -DE/DX = 0.0 ! ! A20 A(5,6,28) 128.5788 -DE/DX = 0.0 ! ! A21 A(7,6,28) 111.1056 -DE/DX = 0.0 ! ! A22 A(2,7,6) 124.4535 -DE/DX = 0.0 ! ! A23 A(2,7,8) 126.5726 -DE/DX = 0.0 ! ! A24 A(6,7,8) 108.9476 -DE/DX = 0.0 ! ! A25 A(7,8,9) 109.1044 -DE/DX = 0.0 ! ! A26 A(7,8,16) 110.8172 -DE/DX = 0.0 ! ! A27 A(7,8,26) 97.7886 -DE/DX = 0.0 ! ! A28 A(9,8,16) 108.0501 -DE/DX = 0.0 ! ! A29 A(9,8,26) 118.3654 -DE/DX = 0.0 ! ! A30 A(16,8,26) 112.2571 -DE/DX = 0.0 ! ! A31 A(8,9,10) 105.9926 -DE/DX = 0.0 ! ! A32 A(8,9,23) 112.6225 -DE/DX = 0.0 ! ! A33 A(8,9,34) 108.6395 -DE/DX = 0.0 ! ! A34 A(10,9,23) 115.6706 -DE/DX = 0.0 ! ! A35 A(10,9,34) 106.9779 -DE/DX = 0.0 ! ! A36 A(23,9,34) 106.655 -DE/DX = 0.0 ! ! A37 A(1,10,9) 113.2721 -DE/DX = 0.0 ! ! A38 A(1,10,11) 106.9384 -DE/DX = 0.0 ! ! A39 A(1,10,12) 110.7566 -DE/DX = 0.0 ! ! A40 A(9,10,11) 108.3321 -DE/DX = 0.0 ! ! A41 A(9,10,12) 111.1803 -DE/DX = 0.0 ! ! A42 A(11,10,12) 105.9728 -DE/DX = 0.0 ! ! A43 A(10,12,13) 112.7587 -DE/DX = 0.0 ! ! A44 A(10,12,19) 113.8185 -DE/DX = 0.0 ! ! A45 A(13,12,19) 113.6451 -DE/DX = 0.0 ! ! A46 A(12,13,14) 108.2314 -DE/DX = 0.0 ! ! A47 A(12,13,15) 108.1653 -DE/DX = 0.0 ! ! A48 A(12,13,16) 114.5683 -DE/DX = 0.0 ! ! A49 A(14,13,15) 106.5876 -DE/DX = 0.0 ! ! A50 A(14,13,16) 108.6176 -DE/DX = 0.0 ! ! A51 A(15,13,16) 110.357 -DE/DX = 0.0 ! ! A52 A(8,16,13) 110.3693 -DE/DX = 0.0 ! ! A53 A(8,16,17) 110.167 -DE/DX = 0.0 ! ! A54 A(8,16,18) 108.721 -DE/DX = 0.0 ! ! A55 A(13,16,17) 109.6587 -DE/DX = 0.0 ! ! A56 A(13,16,18) 110.6366 -DE/DX = 0.0 ! ! A57 A(17,16,18) 107.233 -DE/DX = 0.0 ! ! A58 A(12,19,20) 109.0442 -DE/DX = 0.0 ! ! A59 A(12,19,21) 115.6143 -DE/DX = 0.0 ! ! A60 A(12,19,22) 109.2859 -DE/DX = 0.0 ! ! A61 A(20,19,21) 107.4186 -DE/DX = 0.0 ! ! A62 A(20,19,22) 107.6508 -DE/DX = 0.0 ! ! A63 A(21,19,22) 107.544 -DE/DX = 0.0 ! ! A64 A(9,23,24) 109.8416 -DE/DX = 0.0 ! ! A65 A(9,23,32) 111.1339 -DE/DX = 0.0 ! ! A66 A(9,23,33) 110.1257 -DE/DX = 0.0 ! ! A67 A(24,23,32) 109.1422 -DE/DX = 0.0 ! ! A68 A(24,23,33) 109.6355 -DE/DX = 0.0 ! ! A69 A(32,23,33) 106.9074 -DE/DX = 0.0 ! ! A70 A(23,24,25) 109.879 -DE/DX = 0.0 ! ! A71 A(23,24,30) 112.4231 -DE/DX = 0.0 ! ! A72 A(23,24,31) 108.9669 -DE/DX = 0.0 ! ! A73 A(25,24,30) 108.1194 -DE/DX = 0.0 ! ! A74 A(25,24,31) 109.3022 -DE/DX = 0.0 ! ! A75 A(30,24,31) 108.0936 -DE/DX = 0.0 ! ! A76 A(24,25,26) 115.6931 -DE/DX = 0.0 ! ! A77 A(24,25,29) 122.9676 -DE/DX = 0.0 ! ! A78 A(26,25,29) 121.3113 -DE/DX = 0.0 ! ! A79 A(8,26,25) 112.9209 -DE/DX = 0.0 ! ! A80 A(8,26,27) 113.2101 -DE/DX = 0.0 ! ! A81 A(8,26,28) 105.1679 -DE/DX = 0.0 ! ! A82 A(25,26,27) 109.0015 -DE/DX = 0.0 ! ! A83 A(25,26,28) 109.0956 -DE/DX = 0.0 ! ! A84 A(27,26,28) 107.1624 -DE/DX = 0.0 ! ! A85 A(6,28,26) 105.0173 -DE/DX = 0.0 ! ! A86 A(5,35,36) 118.5076 -DE/DX = 0.0 ! ! A87 A(35,36,37) 111.3047 -DE/DX = 0.0 ! ! A88 A(35,36,38) 105.3044 -DE/DX = 0.0 ! ! A89 A(35,36,39) 111.3888 -DE/DX = 0.0 ! ! A90 A(37,36,38) 109.7073 -DE/DX = 0.0 ! ! A91 A(37,36,39) 108.9089 -DE/DX = 0.0 ! ! A92 A(38,36,39) 110.1832 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 177.9274 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -7.2045 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -60.672 -DE/DX = 0.0 ! ! D4 D(42,1,2,7) 114.1961 -DE/DX = 0.0 ! ! D5 D(43,1,2,3) 55.7791 -DE/DX = 0.0 ! ! D6 D(43,1,2,7) -129.3529 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 36.5199 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 155.7879 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -89.1846 -DE/DX = 0.0 ! ! D10 D(42,1,10,9) -84.917 -DE/DX = 0.0 ! ! D11 D(42,1,10,11) 34.3509 -DE/DX = 0.0 ! ! D12 D(42,1,10,12) 149.3784 -DE/DX = 0.0 ! ! D13 D(43,1,10,9) 161.09 -DE/DX = 0.0 ! ! D14 D(43,1,10,11) -79.6421 -DE/DX = 0.0 ! ! D15 D(43,1,10,12) 35.3854 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 173.8591 -DE/DX = 0.0 ! ! D17 D(1,2,3,41) -4.8957 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.1177 -DE/DX = 0.0 ! ! D19 D(7,2,3,41) -179.8725 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -172.116 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 5.8073 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 3.2702 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -178.8066 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -1.6071 -DE/DX = 0.0 ! ! D25 D(2,3,4,40) -178.8883 -DE/DX = 0.0 ! ! D26 D(41,3,4,5) 177.1632 -DE/DX = 0.0 ! ! D27 D(41,3,4,40) -0.1179 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 2.2452 -DE/DX = 0.0 ! ! D29 D(3,4,5,35) -177.6307 -DE/DX = 0.0 ! ! D30 D(40,4,5,6) 179.6186 -DE/DX = 0.0 ! ! D31 D(40,4,5,35) -0.2573 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.19 -DE/DX = 0.0 ! ! D33 D(4,5,6,28) -177.2132 -DE/DX = 0.0 ! ! D34 D(35,5,6,7) 179.6703 -DE/DX = 0.0 ! ! D35 D(35,5,6,28) 2.6471 -DE/DX = 0.0 ! ! D36 D(4,5,35,36) 163.2304 -DE/DX = 0.0 ! ! D37 D(6,5,35,36) -16.629 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) -2.6693 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 179.094 -DE/DX = 0.0 ! ! D40 D(28,6,7,2) 174.8366 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) -3.4001 -DE/DX = 0.0 ! ! D42 D(5,6,28,26) 158.3017 -DE/DX = 0.0 ! ! D43 D(7,6,28,26) -18.9425 -DE/DX = 0.0 ! ! D44 D(2,7,8,9) -32.4191 -DE/DX = 0.0 ! ! D45 D(2,7,8,16) 86.4298 -DE/DX = 0.0 ! ! D46 D(2,7,8,26) -156.119 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 145.7704 -DE/DX = 0.0 ! ! D48 D(6,7,8,16) -95.3807 -DE/DX = 0.0 ! ! D49 D(6,7,8,26) 22.0706 -DE/DX = 0.0 ! ! D50 D(7,8,9,10) 56.7039 -DE/DX = 0.0 ! ! D51 D(7,8,9,23) -70.7147 -DE/DX = 0.0 ! ! D52 D(7,8,9,34) 171.3648 -DE/DX = 0.0 ! ! D53 D(16,8,9,10) -63.8565 -DE/DX = 0.0 ! ! D54 D(16,8,9,23) 168.7249 -DE/DX = 0.0 ! ! D55 D(16,8,9,34) 50.8044 -DE/DX = 0.0 ! ! D56 D(26,8,9,10) 167.191 -DE/DX = 0.0 ! ! D57 D(26,8,9,23) 39.7724 -DE/DX = 0.0 ! ! D58 D(26,8,9,34) -78.1482 -DE/DX = 0.0 ! ! D59 D(7,8,16,13) -61.6912 -DE/DX = 0.0 ! ! D60 D(7,8,16,17) 59.5512 -DE/DX = 0.0 ! ! D61 D(7,8,16,18) 176.7902 -DE/DX = 0.0 ! ! D62 D(9,8,16,13) 57.7926 -DE/DX = 0.0 ! ! D63 D(9,8,16,17) 179.035 -DE/DX = 0.0 ! ! D64 D(9,8,16,18) -63.726 -DE/DX = 0.0 ! ! D65 D(26,8,16,13) -169.8864 -DE/DX = 0.0 ! ! D66 D(26,8,16,17) -48.6441 -DE/DX = 0.0 ! ! D67 D(26,8,16,18) 68.5949 -DE/DX = 0.0 ! ! D68 D(7,8,26,25) 85.9829 -DE/DX = 0.0 ! ! D69 D(7,8,26,27) -149.5485 -DE/DX = 0.0 ! ! D70 D(7,8,26,28) -32.8752 -DE/DX = 0.0 ! ! D71 D(9,8,26,25) -30.7134 -DE/DX = 0.0 ! ! D72 D(9,8,26,27) 93.7552 -DE/DX = 0.0 ! ! D73 D(9,8,26,28) -149.5715 -DE/DX = 0.0 ! ! D74 D(16,8,26,25) -157.6864 -DE/DX = 0.0 ! ! D75 D(16,8,26,27) -33.2178 -DE/DX = 0.0 ! ! D76 D(16,8,26,28) 83.4555 -DE/DX = 0.0 ! ! D77 D(8,9,10,1) -61.7706 -DE/DX = 0.0 ! ! D78 D(8,9,10,11) 179.7651 -DE/DX = 0.0 ! ! D79 D(8,9,10,12) 63.7071 -DE/DX = 0.0 ! ! D80 D(23,9,10,1) 63.8007 -DE/DX = 0.0 ! ! D81 D(23,9,10,11) -54.6635 -DE/DX = 0.0 ! ! D82 D(23,9,10,12) -170.7216 -DE/DX = 0.0 ! ! D83 D(34,9,10,1) -177.5644 -DE/DX = 0.0 ! ! D84 D(34,9,10,11) 63.9714 -DE/DX = 0.0 ! ! D85 D(34,9,10,12) -52.0867 -DE/DX = 0.0 ! ! D86 D(8,9,23,24) -54.5942 -DE/DX = 0.0 ! ! D87 D(8,9,23,32) 66.285 -DE/DX = 0.0 ! ! D88 D(8,9,23,33) -175.4385 -DE/DX = 0.0 ! ! D89 D(10,9,23,24) -176.698 -DE/DX = 0.0 ! ! D90 D(10,9,23,32) -55.8187 -DE/DX = 0.0 ! ! D91 D(10,9,23,33) 62.4577 -DE/DX = 0.0 ! ! D92 D(34,9,23,24) 64.4891 -DE/DX = 0.0 ! ! D93 D(34,9,23,32) -174.6317 -DE/DX = 0.0 ! ! D94 D(34,9,23,33) -56.3553 -DE/DX = 0.0 ! ! D95 D(1,10,12,13) 70.8697 -DE/DX = 0.0 ! ! D96 D(1,10,12,19) -157.7836 -DE/DX = 0.0 ! ! D97 D(9,10,12,13) -55.9992 -DE/DX = 0.0 ! ! D98 D(9,10,12,19) 75.3476 -DE/DX = 0.0 ! ! D99 D(11,10,12,13) -173.5002 -DE/DX = 0.0 ! ! D100 D(11,10,12,19) -42.1535 -DE/DX = 0.0 ! ! D101 D(10,12,13,14) -72.4145 -DE/DX = 0.0 ! ! D102 D(10,12,13,15) 172.472 -DE/DX = 0.0 ! ! D103 D(10,12,13,16) 48.9291 -DE/DX = 0.0 ! ! D104 D(19,12,13,14) 156.1522 -DE/DX = 0.0 ! ! D105 D(19,12,13,15) 41.0388 -DE/DX = 0.0 ! ! D106 D(19,12,13,16) -82.5042 -DE/DX = 0.0 ! ! D107 D(10,12,19,20) 171.4768 -DE/DX = 0.0 ! ! D108 D(10,12,19,21) -67.4126 -DE/DX = 0.0 ! ! D109 D(10,12,19,22) 54.0489 -DE/DX = 0.0 ! ! D110 D(13,12,19,20) -57.6115 -DE/DX = 0.0 ! ! D111 D(13,12,19,21) 63.4991 -DE/DX = 0.0 ! ! D112 D(13,12,19,22) -175.0394 -DE/DX = 0.0 ! ! D113 D(12,13,16,8) -49.8763 -DE/DX = 0.0 ! ! D114 D(12,13,16,17) -171.4203 -DE/DX = 0.0 ! ! D115 D(12,13,16,18) 70.4996 -DE/DX = 0.0 ! ! D116 D(14,13,16,8) 71.2552 -DE/DX = 0.0 ! ! D117 D(14,13,16,17) -50.2888 -DE/DX = 0.0 ! ! D118 D(14,13,16,18) -168.3689 -DE/DX = 0.0 ! ! D119 D(15,13,16,8) -172.2377 -DE/DX = 0.0 ! ! D120 D(15,13,16,17) 66.2183 -DE/DX = 0.0 ! ! D121 D(15,13,16,18) -51.8618 -DE/DX = 0.0 ! ! D122 D(9,23,24,25) 62.6665 -DE/DX = 0.0 ! ! D123 D(9,23,24,30) -176.8723 -DE/DX = 0.0 ! ! D124 D(9,23,24,31) -57.0655 -DE/DX = 0.0 ! ! D125 D(32,23,24,25) -59.4058 -DE/DX = 0.0 ! ! D126 D(32,23,24,30) 61.0555 -DE/DX = 0.0 ! ! D127 D(32,23,24,31) -179.1377 -DE/DX = 0.0 ! ! D128 D(33,23,24,25) -176.1941 -DE/DX = 0.0 ! ! D129 D(33,23,24,30) -55.7328 -DE/DX = 0.0 ! ! D130 D(33,23,24,31) 64.074 -DE/DX = 0.0 ! ! D131 D(23,24,25,26) -55.6201 -DE/DX = 0.0 ! ! D132 D(23,24,25,29) 122.4746 -DE/DX = 0.0 ! ! D133 D(30,24,25,26) -178.6512 -DE/DX = 0.0 ! ! D134 D(30,24,25,29) -0.5565 -DE/DX = 0.0 ! ! D135 D(31,24,25,26) 63.9073 -DE/DX = 0.0 ! ! D136 D(31,24,25,29) -117.998 -DE/DX = 0.0 ! ! D137 D(24,25,26,8) 38.8298 -DE/DX = 0.0 ! ! D138 D(24,25,26,27) -87.9083 -DE/DX = 0.0 ! ! D139 D(24,25,26,28) 155.3817 -DE/DX = 0.0 ! ! D140 D(29,25,26,8) -139.2992 -DE/DX = 0.0 ! ! D141 D(29,25,26,27) 93.9627 -DE/DX = 0.0 ! ! D142 D(29,25,26,28) -22.7473 -DE/DX = 0.0 ! ! D143 D(8,26,28,6) 32.948 -DE/DX = 0.0 ! ! D144 D(25,26,28,6) -88.4423 -DE/DX = 0.0 ! ! D145 D(27,26,28,6) 153.6839 -DE/DX = 0.0 ! ! D146 D(5,35,36,37) 71.155 -DE/DX = 0.0 ! ! D147 D(5,35,36,38) -170.0305 -DE/DX = 0.0 ! ! 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