Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254262/Gau-10112.inp" -scrdir="/scratch/webmo-13362/254262/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10113. 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 12-Apr-2018 ****************************************** %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; ----------------- C15H21O2N demerol ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 9 B11 5 A10 6 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 C 2 B16 1 A15 6 D14 0 O 17 B17 2 A16 1 D15 0 O 17 B18 2 A17 1 D16 0 C 19 B19 17 A18 2 D17 0 C 20 B20 19 A19 17 D18 0 H 21 B21 20 A20 19 D19 0 H 21 B22 20 A21 19 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 17 D22 0 H 20 B25 19 A24 17 D23 0 C 2 B26 1 A25 6 D24 0 C 27 B27 2 A26 1 D25 0 C 28 B28 27 A27 2 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 H 32 B32 31 A31 30 D30 0 H 31 B33 30 A32 29 D31 0 H 30 B34 29 A33 28 D32 0 H 29 B35 28 A34 27 D33 0 H 28 B36 27 A35 2 D34 0 H 1 B37 2 A36 3 D35 0 H 1 B38 2 A37 3 D36 0 Variables: B1 1.54645 B2 1.54683 B3 1.53931 B4 1.45659 B5 1.53785 B6 1.1168 B7 1.11557 B8 1.45658 B9 1.11455 B10 1.11445 B11 1.11484 B12 1.11516 B13 1.11678 B14 1.11494 B15 1.11635 B16 1.53769 B17 1.21081 B18 1.36521 B19 1.41518 B20 1.53459 B21 1.11361 B22 1.11454 B23 1.11442 B24 1.11771 B25 1.11744 B26 1.53564 B27 1.34837 B28 1.34199 B29 1.33986 B30 1.34039 B31 1.34283 B32 1.10074 B33 1.10434 B34 1.10387 B35 1.10417 B36 1.1016 B37 1.11401 B38 1.1158 A1 106.27649 A2 112.62966 A3 111.95009 A4 112.1178 A5 108.35305 A6 110.45746 A7 111.11831 A8 110.56118 A9 110.5733 A10 111.5282 A11 110.44354 A12 108.36886 A13 110.25406 A14 110.45633 A15 110.10375 A16 124.55177 A17 111.67019 A18 117.58796 A19 111.34277 A20 112.04543 A21 110.47401 A22 111.09193 A23 109.94791 A24 106.74025 A25 111.26185 A26 120.7614 A27 122.22764 A28 120.00992 A29 119.02856 A30 120.25959 A31 116.71667 A32 119.57571 A33 120.42649 A34 120.11802 A35 120.73335 A36 110.726 A37 111.11468 D1 53.27242 D2 -56.27067 D3 -54.35707 D4 178.91832 D5 -64.37665 D6 177.57668 D7 -176.81575 D8 -58.61545 D9 62.26526 D10 66.66773 D11 -176.93314 D12 -66.16807 D13 177.19039 D14 62.55876 D15 -139.40824 D16 41.22729 D17 179.43728 D18 -76.48946 D19 65.24452 D20 -175.20383 D21 -55.70796 D22 48.14825 D23 164.02976 D24 -173.88886 D25 54.93072 D26 179.77409 D27 -0.14 D28 -0.19617 D29 0.04695 D30 -179.37635 D31 -179.68129 D32 -179.93806 D33 -179.93816 D34 0.01363 D35 64.48801 D36 -178.92892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5465 estimate D2E/DX2 ! ! R2 R(1,6) 1.5378 estimate D2E/DX2 ! ! R3 R(1,38) 1.114 estimate D2E/DX2 ! ! R4 R(1,39) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.5468 estimate D2E/DX2 ! ! R6 R(2,17) 1.5377 estimate D2E/DX2 ! ! R7 R(2,27) 1.5356 estimate D2E/DX2 ! ! R8 R(3,4) 1.5393 estimate D2E/DX2 ! ! R9 R(3,15) 1.1149 estimate D2E/DX2 ! ! R10 R(3,16) 1.1163 estimate D2E/DX2 ! ! R11 R(4,5) 1.4566 estimate D2E/DX2 ! ! R12 R(4,13) 1.1152 estimate D2E/DX2 ! ! R13 R(4,14) 1.1168 estimate D2E/DX2 ! ! R14 R(5,6) 1.4569 estimate D2E/DX2 ! ! R15 R(5,9) 1.4566 estimate D2E/DX2 ! ! R16 R(6,7) 1.1168 estimate D2E/DX2 ! ! R17 R(6,8) 1.1156 estimate D2E/DX2 ! ! R18 R(9,10) 1.1146 estimate D2E/DX2 ! ! R19 R(9,11) 1.1144 estimate D2E/DX2 ! ! R20 R(9,12) 1.1148 estimate D2E/DX2 ! ! R21 R(17,18) 1.2108 estimate D2E/DX2 ! ! R22 R(17,19) 1.3652 estimate D2E/DX2 ! ! R23 R(19,20) 1.4152 estimate D2E/DX2 ! ! R24 R(20,21) 1.5346 estimate D2E/DX2 ! ! R25 R(20,25) 1.1177 estimate D2E/DX2 ! ! R26 R(20,26) 1.1174 estimate D2E/DX2 ! ! R27 R(21,22) 1.1136 estimate D2E/DX2 ! ! R28 R(21,23) 1.1145 estimate D2E/DX2 ! ! R29 R(21,24) 1.1144 estimate D2E/DX2 ! ! R30 R(27,28) 1.3484 estimate D2E/DX2 ! ! R31 R(27,32) 1.3479 estimate D2E/DX2 ! ! R32 R(28,29) 1.342 estimate D2E/DX2 ! ! R33 R(28,37) 1.1016 estimate D2E/DX2 ! ! R34 R(29,30) 1.3399 estimate D2E/DX2 ! ! R35 R(29,36) 1.1042 estimate D2E/DX2 ! ! R36 R(30,31) 1.3404 estimate D2E/DX2 ! ! R37 R(30,35) 1.1039 estimate D2E/DX2 ! ! R38 R(31,32) 1.3428 estimate D2E/DX2 ! ! R39 R(31,34) 1.1043 estimate D2E/DX2 ! ! R40 R(32,33) 1.1007 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.1178 estimate D2E/DX2 ! ! A2 A(2,1,38) 110.726 estimate D2E/DX2 ! ! A3 A(2,1,39) 111.1147 estimate D2E/DX2 ! ! A4 A(6,1,38) 106.545 estimate D2E/DX2 ! ! A5 A(6,1,39) 110.7785 estimate D2E/DX2 ! ! A6 A(38,1,39) 105.245 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.2765 estimate D2E/DX2 ! ! A8 A(1,2,17) 110.1038 estimate D2E/DX2 ! ! A9 A(1,2,27) 111.2619 estimate D2E/DX2 ! ! A10 A(3,2,17) 108.1633 estimate D2E/DX2 ! ! A11 A(3,2,27) 109.8348 estimate D2E/DX2 ! ! A12 A(17,2,27) 111.042 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.6297 estimate D2E/DX2 ! ! A14 A(2,3,15) 110.2541 estimate D2E/DX2 ! ! A15 A(2,3,16) 110.4563 estimate D2E/DX2 ! ! A16 A(4,3,15) 107.0031 estimate D2E/DX2 ! ! A17 A(4,3,16) 110.3705 estimate D2E/DX2 ! ! A18 A(15,3,16) 105.8526 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.9501 estimate D2E/DX2 ! ! A20 A(3,4,13) 110.4435 estimate D2E/DX2 ! ! A21 A(3,4,14) 108.3689 estimate D2E/DX2 ! ! A22 A(5,4,13) 109.9985 estimate D2E/DX2 ! ! A23 A(5,4,14) 109.3364 estimate D2E/DX2 ! ! A24 A(13,4,14) 106.5779 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.2356 estimate D2E/DX2 ! ! A26 A(4,5,9) 111.1463 estimate D2E/DX2 ! ! A27 A(6,5,9) 111.1183 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.4269 estimate D2E/DX2 ! ! A29 A(1,6,7) 108.353 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.4575 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.3805 estimate D2E/DX2 ! ! A32 A(5,6,8) 110.2562 estimate D2E/DX2 ! ! A33 A(7,6,8) 106.8332 estimate D2E/DX2 ! ! A34 A(5,9,10) 110.5612 estimate D2E/DX2 ! ! A35 A(5,9,11) 110.5733 estimate D2E/DX2 ! ! A36 A(5,9,12) 111.5282 estimate D2E/DX2 ! ! A37 A(10,9,11) 106.9069 estimate D2E/DX2 ! ! A38 A(10,9,12) 108.5815 estimate D2E/DX2 ! ! A39 A(11,9,12) 108.5447 estimate D2E/DX2 ! ! A40 A(2,17,18) 124.5518 estimate D2E/DX2 ! ! A41 A(2,17,19) 111.6702 estimate D2E/DX2 ! ! A42 A(18,17,19) 123.7748 estimate D2E/DX2 ! ! A43 A(17,19,20) 117.588 estimate D2E/DX2 ! ! A44 A(19,20,21) 111.3428 estimate D2E/DX2 ! ! A45 A(19,20,25) 109.9479 estimate D2E/DX2 ! ! A46 A(19,20,26) 106.7403 estimate D2E/DX2 ! ! A47 A(21,20,25) 111.9302 estimate D2E/DX2 ! ! A48 A(21,20,26) 109.5194 estimate D2E/DX2 ! ! A49 A(25,20,26) 107.1375 estimate D2E/DX2 ! ! A50 A(20,21,22) 112.0454 estimate D2E/DX2 ! ! A51 A(20,21,23) 110.474 estimate D2E/DX2 ! ! A52 A(20,21,24) 111.0919 estimate D2E/DX2 ! ! A53 A(22,21,23) 107.2764 estimate D2E/DX2 ! ! A54 A(22,21,24) 108.0419 estimate D2E/DX2 ! ! A55 A(23,21,24) 107.727 estimate D2E/DX2 ! ! A56 A(2,27,28) 120.7614 estimate D2E/DX2 ! ! A57 A(2,27,32) 122.6946 estimate D2E/DX2 ! ! A58 A(28,27,32) 116.5385 estimate D2E/DX2 ! ! A59 A(27,28,29) 122.2276 estimate D2E/DX2 ! ! A60 A(27,28,37) 120.7334 estimate D2E/DX2 ! ! A61 A(29,28,37) 117.0386 estimate D2E/DX2 ! ! A62 A(28,29,30) 120.0099 estimate D2E/DX2 ! ! A63 A(28,29,36) 120.118 estimate D2E/DX2 ! ! A64 A(30,29,36) 119.8717 estimate D2E/DX2 ! ! A65 A(29,30,31) 119.0286 estimate D2E/DX2 ! ! A66 A(29,30,35) 120.4265 estimate D2E/DX2 ! ! A67 A(31,30,35) 120.5444 estimate D2E/DX2 ! ! A68 A(30,31,32) 120.2596 estimate D2E/DX2 ! ! A69 A(30,31,34) 119.5757 estimate D2E/DX2 ! ! A70 A(32,31,34) 120.1641 estimate D2E/DX2 ! ! A71 A(27,32,31) 121.9318 estimate D2E/DX2 ! ! A72 A(27,32,33) 121.3513 estimate D2E/DX2 ! ! A73 A(31,32,33) 116.7167 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.3571 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 62.5588 estimate D2E/DX2 ! ! D3 D(6,1,2,27) -173.8889 estimate D2E/DX2 ! ! D4 D(38,1,2,3) 64.488 estimate D2E/DX2 ! ! D5 D(38,1,2,17) -178.5962 estimate D2E/DX2 ! ! D6 D(38,1,2,27) -55.0438 estimate D2E/DX2 ! ! D7 D(39,1,2,3) -178.9289 estimate D2E/DX2 ! ! D8 D(39,1,2,17) -62.0131 estimate D2E/DX2 ! ! D9 D(39,1,2,27) 61.5393 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 58.5357 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.9183 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.3767 estimate D2E/DX2 ! ! D13 D(38,1,6,5) -62.746 estimate D2E/DX2 ! ! D14 D(38,1,6,7) 57.6367 estimate D2E/DX2 ! ! D15 D(38,1,6,8) 174.3417 estimate D2E/DX2 ! ! D16 D(39,1,6,5) -176.7064 estimate D2E/DX2 ! ! D17 D(39,1,6,7) -56.3237 estimate D2E/DX2 ! ! D18 D(39,1,6,8) 60.3813 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.2724 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -66.1681 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 177.1904 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -64.9334 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 175.6262 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 58.9846 estimate D2E/DX2 ! ! D25 D(27,2,3,4) 173.7309 estimate D2E/DX2 ! ! D26 D(27,2,3,15) 54.2904 estimate D2E/DX2 ! ! D27 D(27,2,3,16) -62.3511 estimate D2E/DX2 ! ! D28 D(1,2,17,18) -139.4082 estimate D2E/DX2 ! ! D29 D(1,2,17,19) 41.2273 estimate D2E/DX2 ! ! D30 D(3,2,17,18) -23.6744 estimate D2E/DX2 ! ! D31 D(3,2,17,19) 156.9611 estimate D2E/DX2 ! ! D32 D(27,2,17,18) 96.9114 estimate D2E/DX2 ! ! D33 D(27,2,17,19) -82.4531 estimate D2E/DX2 ! ! D34 D(1,2,27,28) 54.9307 estimate D2E/DX2 ! ! D35 D(1,2,27,32) -125.9468 estimate D2E/DX2 ! ! D36 D(3,2,27,28) -62.4608 estimate D2E/DX2 ! ! D37 D(3,2,27,32) 116.6617 estimate D2E/DX2 ! ! D38 D(17,2,27,28) 177.9467 estimate D2E/DX2 ! ! D39 D(17,2,27,32) -2.9308 estimate D2E/DX2 ! ! D40 D(2,3,4,5) -56.2707 estimate D2E/DX2 ! ! D41 D(2,3,4,13) 66.6677 estimate D2E/DX2 ! ! D42 D(2,3,4,14) -176.9331 estimate D2E/DX2 ! ! D43 D(15,3,4,5) 65.0399 estimate D2E/DX2 ! ! D44 D(15,3,4,13) -172.0217 estimate D2E/DX2 ! ! D45 D(15,3,4,14) -55.6226 estimate D2E/DX2 ! ! D46 D(16,3,4,5) 179.7639 estimate D2E/DX2 ! ! D47 D(16,3,4,13) -57.2977 estimate D2E/DX2 ! ! D48 D(16,3,4,14) 59.1015 estimate D2E/DX2 ! ! D49 D(3,4,5,6) 56.9094 estimate D2E/DX2 ! ! D50 D(3,4,5,9) -178.7053 estimate D2E/DX2 ! ! D51 D(13,4,5,6) -66.2808 estimate D2E/DX2 ! ! D52 D(13,4,5,9) 58.1045 estimate D2E/DX2 ! ! D53 D(14,4,5,6) 177.0083 estimate D2E/DX2 ! ! D54 D(14,4,5,9) -58.6064 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -58.0222 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -177.7986 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 65.0052 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 177.5767 estimate D2E/DX2 ! ! D59 D(9,5,6,7) 57.8002 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -59.3959 estimate D2E/DX2 ! ! D61 D(4,5,9,10) 58.7326 estimate D2E/DX2 ! ! D62 D(4,5,9,11) 176.9329 estimate D2E/DX2 ! ! D63 D(4,5,9,12) -62.1864 estimate D2E/DX2 ! ! D64 D(6,5,9,10) -176.8158 estimate D2E/DX2 ! ! D65 D(6,5,9,11) -58.6154 estimate D2E/DX2 ! ! D66 D(6,5,9,12) 62.2653 estimate D2E/DX2 ! ! D67 D(2,17,19,20) 179.4373 estimate D2E/DX2 ! ! D68 D(18,17,19,20) 0.067 estimate D2E/DX2 ! ! D69 D(17,19,20,21) -76.4895 estimate D2E/DX2 ! ! D70 D(17,19,20,25) 48.1483 estimate D2E/DX2 ! ! D71 D(17,19,20,26) 164.0298 estimate D2E/DX2 ! ! D72 D(19,20,21,22) 65.2445 estimate D2E/DX2 ! ! D73 D(19,20,21,23) -175.2038 estimate D2E/DX2 ! ! D74 D(19,20,21,24) -55.708 estimate D2E/DX2 ! ! D75 D(25,20,21,22) -58.2718 estimate D2E/DX2 ! ! D76 D(25,20,21,23) 61.2798 estimate D2E/DX2 ! ! D77 D(25,20,21,24) -179.2243 estimate D2E/DX2 ! ! D78 D(26,20,21,22) -176.9406 estimate D2E/DX2 ! ! D79 D(26,20,21,23) -57.389 estimate D2E/DX2 ! ! D80 D(26,20,21,24) 62.1069 estimate D2E/DX2 ! ! D81 D(2,27,28,29) 179.7741 estimate D2E/DX2 ! ! D82 D(2,27,28,37) 0.0136 estimate D2E/DX2 ! ! D83 D(32,27,28,29) 0.5995 estimate D2E/DX2 ! ! D84 D(32,27,28,37) -179.1609 estimate D2E/DX2 ! ! D85 D(2,27,32,31) -179.9083 estimate D2E/DX2 ! ! D86 D(2,27,32,33) -0.0931 estimate D2E/DX2 ! ! D87 D(28,27,32,31) -0.7511 estimate D2E/DX2 ! ! D88 D(28,27,32,33) 179.0641 estimate D2E/DX2 ! ! D89 D(27,28,29,30) -0.14 estimate D2E/DX2 ! ! D90 D(27,28,29,36) -179.9382 estimate D2E/DX2 ! ! D91 D(37,28,29,30) 179.6288 estimate D2E/DX2 ! ! D92 D(37,28,29,36) -0.1693 estimate D2E/DX2 ! ! D93 D(28,29,30,31) -0.1962 estimate D2E/DX2 ! ! D94 D(28,29,30,35) -179.9381 estimate D2E/DX2 ! ! D95 D(36,29,30,31) 179.6025 estimate D2E/DX2 ! ! D96 D(36,29,30,35) -0.1394 estimate D2E/DX2 ! ! D97 D(29,30,31,32) 0.0469 estimate D2E/DX2 ! ! D98 D(29,30,31,34) -179.6813 estimate D2E/DX2 ! ! D99 D(35,30,31,32) 179.7885 estimate D2E/DX2 ! ! D100 D(35,30,31,34) 0.0603 estimate D2E/DX2 ! ! D101 D(30,31,32,27) 0.447 estimate D2E/DX2 ! ! D102 D(30,31,32,33) -179.3764 estimate D2E/DX2 ! ! D103 D(34,31,32,27) -179.8264 estimate D2E/DX2 ! ! D104 D(34,31,32,33) 0.3503 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 227 maximum allowed number of steps= 234. 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 1.546452 3 6 0 1.484834 0.000000 1.979987 4 6 0 2.291518 1.138758 1.330386 5 7 0 2.212963 1.100977 -0.123595 6 6 0 0.830207 1.157786 -0.579018 7 1 0 0.803778 1.086592 -1.693230 8 1 0 0.373996 2.138813 -0.307079 9 6 0 3.006314 2.166739 -0.720558 10 1 0 4.073637 2.080391 -0.411373 11 1 0 2.984227 2.095577 -1.832510 12 1 0 2.630295 3.172932 -0.422117 13 1 0 1.940117 2.128312 1.705722 14 1 0 3.358159 1.038814 1.645799 15 1 0 1.973793 -0.956811 1.682463 16 1 0 1.566554 0.051270 3.092160 17 6 0 -0.653672 1.287577 2.074989 18 8 0 -0.249185 1.924230 3.022159 19 8 0 -1.762014 1.623643 1.352198 20 6 0 -2.470210 2.785696 1.740572 21 6 0 -3.318777 2.530013 2.993374 22 1 0 -2.690446 2.309602 3.885978 23 1 0 -3.935676 3.426012 3.235924 24 1 0 -4.012794 1.671779 2.839382 25 1 0 -1.758698 3.635559 1.884624 26 1 0 -3.137771 3.056339 0.886301 27 6 0 -0.705403 -1.245183 2.103321 28 6 0 -0.316076 -2.481868 1.732993 29 6 0 -0.908500 -3.589864 2.204504 30 6 0 -1.921390 -3.489169 3.075784 31 6 0 -2.324730 -2.272062 3.466439 32 6 0 -1.719859 -1.172807 2.987933 33 1 0 -2.090866 -0.203985 3.355844 34 1 0 -3.155257 -2.178704 4.188290 35 1 0 -2.412974 -4.396043 3.468800 36 1 0 -0.560623 -4.585738 1.878317 37 1 0 0.515521 -2.621615 1.024170 38 1 0 0.448753 -0.940324 -0.394248 39 1 0 -1.040702 0.019457 -0.401950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546452 0.000000 3 C 2.474890 1.546831 0.000000 4 C 2.884051 2.567978 1.539315 0.000000 5 N 2.474799 2.983021 2.483421 1.456592 0.000000 6 C 1.537847 2.558776 2.884010 2.404499 1.456932 7 H 2.166511 3.510311 3.890635 3.370214 2.109445 8 H 2.192873 2.854816 3.322522 2.712617 2.119568 9 C 3.775167 4.344194 3.781878 2.402925 1.456578 10 H 4.592577 4.975502 4.092496 2.663896 2.122304 11 H 4.081071 4.971362 4.601603 3.376278 2.122373 12 H 4.142962 4.567408 4.141217 2.706271 2.134544 13 H 3.347126 2.884291 2.193676 1.115158 2.115718 14 H 3.881368 3.516566 2.167986 1.116779 2.108576 15 H 2.764421 2.197690 1.114938 2.148561 2.748370 16 H 3.466724 2.201348 1.116349 2.193639 3.443953 17 C 2.527987 1.537690 2.498017 3.041501 3.617484 18 O 3.591406 2.437717 2.792062 3.151863 4.078687 19 O 2.751245 2.403881 3.684068 4.082489 4.272188 20 C 4.109943 3.728233 4.843531 5.055167 5.314650 21 C 5.135712 4.416880 5.522916 6.014693 6.508286 22 H 5.260569 4.248075 5.138096 5.720306 6.448323 23 H 6.139895 5.484653 6.534284 6.902214 7.382271 24 H 5.192249 4.535309 5.810105 6.504270 6.918460 25 H 4.456693 4.052735 4.873077 4.790140 5.121634 26 H 4.469043 4.429743 5.648526 5.775077 5.785645 27 C 2.544020 1.535636 2.522466 3.906679 4.356660 28 C 3.043491 2.508858 3.076354 4.480019 4.762324 29 C 4.309563 3.761054 4.320368 5.776164 6.096521 30 C 5.032542 4.266719 4.997742 6.497131 6.956891 31 C 4.752140 3.775312 4.678096 6.124227 6.697491 32 C 3.641584 2.532046 3.558299 4.917514 5.506250 33 H 3.959169 2.772585 3.836694 5.011061 5.686155 34 H 5.678395 4.656361 5.581559 6.988600 7.626692 35 H 6.097558 5.370574 6.060914 7.572258 8.032548 36 H 4.987120 4.631784 5.022273 6.419096 6.636200 37 H 2.861390 2.722390 2.953984 4.169933 4.249278 38 H 1.114010 2.202704 2.755841 3.269973 2.711567 39 H 1.115797 2.209006 3.471647 3.918866 3.439985 6 7 8 9 10 6 C 0.000000 7 H 1.116797 0.000000 8 H 1.115568 1.792567 0.000000 9 C 2.402803 2.638934 2.664740 0.000000 10 H 3.376261 3.650036 3.701571 1.114554 0.000000 11 H 2.662798 2.406617 3.023592 1.114445 1.790719 12 H 2.706612 3.050362 2.484657 1.114845 1.810247 13 H 2.719165 3.732201 2.550336 2.650488 3.006043 14 H 3.369645 4.204314 3.732151 2.644930 2.414280 15 H 3.300546 4.115790 4.012544 4.073963 4.244772 16 H 3.904374 4.955166 4.163515 4.591834 4.762093 17 C 3.043435 4.045248 2.730376 4.688657 5.399815 18 O 3.836795 4.903597 3.393851 4.966388 5.522709 19 O 3.265919 4.018252 2.753387 5.227640 6.113397 20 C 4.350096 5.039539 3.563824 6.035940 6.924612 21 C 5.644383 6.406496 4.968159 7.343843 8.151211 22 H 5.801540 6.695740 5.196317 7.327596 8.017018 23 H 6.512470 7.227163 5.725647 8.088927 8.902952 24 H 5.950151 6.639758 5.418696 7.885812 8.724948 25 H 4.348714 5.085721 3.404731 5.625810 6.458039 26 H 4.636433 5.105850 3.820801 6.412735 7.391944 27 C 3.915010 4.704105 4.292618 5.778612 6.342109 28 C 4.461664 5.072177 5.097920 6.218339 6.684466 29 C 5.771592 6.324039 6.385185 7.551175 7.988510 30 C 6.520970 7.148959 6.956057 8.407364 8.894975 31 C 6.171159 6.905816 6.401436 8.102711 8.655655 32 C 4.965646 5.778141 5.119390 6.873295 7.463455 33 H 5.086278 5.961351 4.998125 6.943963 7.577030 34 H 7.052893 7.805664 7.162745 8.996922 9.568369 35 H 7.599216 8.188611 8.045422 9.486281 9.953696 36 H 6.400076 6.840531 7.132255 8.066793 8.435420 37 H 4.117416 4.606317 4.945092 5.672430 6.068759 38 H 2.140494 2.433472 3.081277 4.037504 4.718558 39 H 2.197144 2.491643 2.549910 4.592457 5.513981 11 12 13 14 15 11 H 0.000000 12 H 1.809742 0.000000 13 H 3.689217 2.468861 0.000000 14 H 3.654477 3.059497 1.789256 0.000000 15 H 4.763725 4.681349 3.085394 2.429060 0.000000 16 H 5.517368 4.819384 2.525047 2.505404 1.780257 17 C 5.399604 4.535918 2.751534 4.042385 3.477776 18 O 5.835419 4.659797 2.562753 3.961219 3.877733 19 O 5.735145 4.984062 3.753058 5.161821 4.552370 20 C 6.556985 5.553587 4.459187 6.085265 5.810240 21 C 7.950204 6.889876 5.429123 6.972883 6.472072 22 H 8.059083 6.900386 5.121377 6.574110 6.105740 23 H 8.680100 7.520459 6.208904 7.837553 7.519588 24 H 8.424041 7.551256 6.077068 7.493746 6.639816 25 H 6.219643 4.979793 3.998128 5.743025 5.921335 26 H 6.767116 5.915754 5.226628 6.844293 6.547315 27 C 6.345456 6.084773 4.305500 4.683856 2.727338 28 C 6.675164 6.730703 5.132729 5.089480 2.751700 29 C 7.985928 8.072027 6.407881 6.319905 3.938668 30 C 8.907626 8.794130 6.953013 7.100783 4.850425 31 C 8.679870 8.325930 6.375918 6.824357 4.836295 32 C 7.486482 7.031197 5.092826 5.699022 3.923515 33 H 7.613380 6.925743 4.940783 5.844713 4.459641 34 H 9.602747 9.130634 7.118733 7.696835 5.837751 35 H 9.968691 9.892583 8.038972 8.134309 5.853465 36 H 8.424735 8.698903 7.166726 6.859045 4.430659 37 H 6.042105 6.335676 5.005576 4.676083 2.309000 38 H 4.208790 4.656047 4.006315 4.067360 2.576576 39 H 4.749402 4.839528 4.216021 4.958058 3.792763 16 17 18 19 20 16 H 0.000000 17 C 2.737243 0.000000 18 O 2.609558 1.210813 0.000000 19 O 4.071755 1.365207 2.273274 0.000000 20 C 5.059579 2.378236 2.705094 1.415183 0.000000 21 C 5.479086 3.080562 3.128928 2.436899 1.534586 22 H 4.883878 2.910784 2.618100 2.784343 2.208605 23 H 6.456322 4.085612 3.986384 3.394373 2.189446 24 H 5.815417 3.466353 3.776491 2.698155 2.197216 25 H 5.036126 2.601987 2.549756 2.081176 1.117706 26 H 6.002244 3.272957 3.766628 2.040193 1.117437 27 C 2.796495 2.533447 3.331303 3.148139 4.415214 28 C 3.436338 3.799953 4.591310 4.369320 5.691008 29 C 4.491290 4.885810 5.613243 5.351221 6.580420 30 C 4.969982 5.042419 5.666042 5.397869 6.438782 31 C 4.547532 4.171282 4.702568 4.468018 5.346092 32 C 3.508524 2.832615 3.428657 3.239990 4.217662 33 H 3.675786 2.435338 2.834154 2.731842 3.419239 34 H 5.335708 4.768550 5.161316 4.943923 5.577264 35 H 5.979724 6.110760 6.695322 6.414076 7.386977 36 H 5.244058 5.877343 6.617028 6.346381 7.616005 37 H 3.539148 4.213432 5.024086 4.828766 6.218266 38 H 3.793122 3.503714 4.512718 3.809395 5.192400 39 H 4.359770 2.809474 3.997397 2.484097 3.779679 21 22 23 24 25 21 C 0.000000 22 H 1.113608 0.000000 23 H 1.114545 1.794308 0.000000 24 H 1.114423 1.802993 1.800146 0.000000 25 H 2.210295 2.575216 2.570828 3.138302 0.000000 26 H 2.179344 3.123425 2.508792 2.548960 1.798329 27 C 4.676967 4.444633 5.791159 4.470938 4.997890 28 C 5.976932 5.764647 7.089665 5.669444 6.287055 29 C 6.624548 6.387987 7.710392 6.142035 7.282300 30 C 6.179808 5.905387 7.204354 5.573620 7.225446 31 C 4.926647 4.615345 5.925904 4.335510 6.141866 32 C 4.033291 3.725009 5.110820 3.656676 4.933475 33 H 3.018922 2.637926 4.073645 2.734781 4.125157 34 H 4.860717 4.522425 5.738370 4.169069 6.408034 35 H 7.001197 6.724337 7.972290 6.306668 8.212449 36 H 7.712631 7.490832 8.798990 7.210940 8.308137 37 H 6.717058 6.541030 7.828078 6.498758 6.713023 38 H 6.141132 6.223899 7.173998 6.097937 5.568195 39 H 4.797994 5.133493 5.763647 4.697843 4.338217 26 27 28 29 30 26 H 0.000000 27 C 5.089268 0.000000 28 C 6.273005 1.348372 0.000000 29 C 7.132975 2.355634 1.341993 0.000000 30 C 7.008359 2.731259 2.322665 1.339855 0.000000 31 C 5.975786 2.352613 2.661492 2.309715 1.340389 32 C 4.930822 1.347923 2.293277 2.667251 2.326771 33 H 4.221891 2.138320 3.312442 3.766663 3.301453 34 H 6.189435 3.349677 3.765812 3.312808 2.115991 35 H 7.920394 3.835134 3.327774 2.124103 1.103875 36 H 8.125709 3.351253 2.123015 1.104166 2.118508 37 H 6.753127 2.133023 1.101595 2.087709 3.301560 38 H 5.520532 2.768188 2.736142 3.951672 4.914804 39 H 3.908957 2.826327 3.367446 4.454018 5.018037 31 32 33 34 35 31 C 0.000000 32 C 1.342833 0.000000 33 H 2.084195 1.100736 0.000000 34 H 1.104337 2.124395 2.392783 0.000000 35 H 2.125815 3.331801 4.205933 2.446476 0.000000 36 H 3.314709 3.771363 4.870780 4.226336 2.448842 37 H 3.762165 3.309431 4.251457 4.866460 4.207243 38 H 4.936662 4.024434 4.588578 5.960044 5.920694 39 H 4.675919 3.657055 3.908169 5.511221 6.030131 36 37 38 39 36 H 0.000000 37 H 2.396963 0.000000 38 H 4.412758 2.200706 0.000000 39 H 5.161193 3.380963 1.771924 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.818387 -0.750892 -1.264534 2 6 0 0.106006 -0.391167 0.060089 3 6 0 0.811170 -1.209040 1.167570 4 6 0 2.336857 -1.004777 1.174225 5 7 0 2.934388 -1.322737 -0.115550 6 6 0 2.338174 -0.530486 -1.183033 7 1 0 2.789394 -0.826737 -2.160720 8 1 0 2.567945 0.551179 -1.035728 9 6 0 4.380598 -1.152753 -0.080875 10 1 0 4.832886 -1.806016 0.700733 11 1 0 4.833442 -1.451140 -1.054470 12 1 0 4.663270 -0.095658 0.132491 13 1 0 2.588372 0.042489 1.463277 14 1 0 2.777088 -1.666370 1.958882 15 1 0 0.628768 -2.298747 1.018056 16 1 0 0.381727 -0.962425 2.168068 17 6 0 0.295056 1.102389 0.373207 18 8 0 0.516071 1.550170 1.476254 19 8 0 0.169443 1.872203 -0.747238 20 6 0 0.308832 3.272702 -0.599192 21 6 0 -0.950396 3.897300 0.016580 22 1 0 -1.120899 3.550771 1.061074 23 1 0 -0.859881 5.007751 0.046865 24 1 0 -1.856221 3.646897 -0.582351 25 1 0 1.224496 3.503686 -0.001301 26 1 0 0.470184 3.690114 -1.623105 27 6 0 -1.383919 -0.759525 0.008969 28 6 0 -1.774102 -2.014532 -0.292397 29 6 0 -3.067329 -2.369708 -0.340966 30 6 0 -4.020974 -1.464768 -0.082398 31 6 0 -3.661328 -0.211054 0.226627 32 6 0 -2.362934 0.128236 0.274122 33 1 0 -2.133325 1.170349 0.544125 34 1 0 -4.439739 0.540788 0.446559 35 1 0 -5.086805 -1.749680 -0.119394 36 1 0 -3.347710 -3.408104 -0.590571 37 1 0 -1.030975 -2.798814 -0.507285 38 1 0 0.666680 -1.825851 -1.514468 39 1 0 0.381889 -0.185872 -2.121986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5457759 0.3521692 0.2462342 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1405.3470410472 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 2.96D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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) = -789.424062875 A.U. after 15 cycles NFock= 15 Conv=0.36D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19197 -19.14023 -14.31831 -10.31545 -10.24984 Alpha occ. eigenvalues -- -10.21318 -10.20661 -10.20183 -10.20143 -10.18859 Alpha occ. eigenvalues -- -10.18827 -10.18663 -10.18386 -10.17730 -10.17672 Alpha occ. eigenvalues -- -10.17625 -10.17580 -10.17528 -1.10299 -1.01960 Alpha occ. eigenvalues -- -0.92217 -0.88285 -0.82269 -0.76466 -0.75471 Alpha occ. eigenvalues -- -0.74954 -0.74478 -0.69361 -0.66203 -0.62659 Alpha occ. eigenvalues -- -0.61964 -0.60756 -0.58989 -0.56735 -0.54016 Alpha occ. eigenvalues -- -0.52831 -0.49451 -0.48272 -0.47253 -0.46249 Alpha occ. eigenvalues -- -0.45855 -0.45297 -0.44766 -0.43850 -0.43073 Alpha occ. eigenvalues -- -0.42660 -0.41899 -0.41319 -0.39418 -0.39022 Alpha occ. eigenvalues -- -0.38405 -0.38132 -0.37702 -0.37008 -0.35687 Alpha occ. eigenvalues -- -0.35255 -0.34959 -0.34096 -0.33947 -0.32983 Alpha occ. eigenvalues -- -0.31558 -0.30826 -0.29987 -0.27006 -0.25523 Alpha occ. eigenvalues -- -0.24847 -0.20789 Alpha virt. eigenvalues -- 0.00298 0.00967 0.01346 0.08079 0.08540 Alpha virt. eigenvalues -- 0.09804 0.11284 0.11577 0.12882 0.13130 Alpha virt. eigenvalues -- 0.13713 0.14153 0.15346 0.16074 0.16324 Alpha virt. eigenvalues -- 0.16913 0.17130 0.17230 0.17588 0.18082 Alpha virt. eigenvalues -- 0.18316 0.18730 0.18963 0.19592 0.20300 Alpha virt. eigenvalues -- 0.20550 0.21673 0.23586 0.24378 0.25179 Alpha virt. eigenvalues -- 0.25915 0.27151 0.27229 0.27775 0.28228 Alpha virt. eigenvalues -- 0.29562 0.32424 0.33986 0.35442 0.37446 Alpha virt. eigenvalues -- 0.39065 0.40232 0.48326 0.49724 0.50107 Alpha virt. eigenvalues -- 0.51457 0.52738 0.53315 0.54325 0.54519 Alpha virt. eigenvalues -- 0.55511 0.56701 0.57644 0.58168 0.59137 Alpha virt. eigenvalues -- 0.59548 0.59667 0.60170 0.60963 0.61392 Alpha virt. eigenvalues -- 0.62043 0.63048 0.63200 0.64040 0.64445 Alpha virt. eigenvalues -- 0.65096 0.66327 0.66821 0.67508 0.68220 Alpha virt. eigenvalues -- 0.70626 0.71703 0.73179 0.76229 0.76706 Alpha virt. eigenvalues -- 0.78344 0.78685 0.79354 0.80298 0.80557 Alpha virt. eigenvalues -- 0.81026 0.81865 0.82681 0.82950 0.83374 Alpha virt. eigenvalues -- 0.84307 0.85685 0.86020 0.86667 0.87539 Alpha virt. eigenvalues -- 0.88049 0.89072 0.89930 0.90645 0.91554 Alpha virt. eigenvalues -- 0.91632 0.92083 0.92735 0.93430 0.94141 Alpha virt. eigenvalues -- 0.96090 0.97330 0.97856 0.98380 0.99022 Alpha virt. eigenvalues -- 1.00999 1.01141 1.03943 1.05012 1.07135 Alpha virt. eigenvalues -- 1.08756 1.10423 1.11740 1.12989 1.14588 Alpha virt. eigenvalues -- 1.15781 1.18120 1.18558 1.20688 1.21957 Alpha virt. eigenvalues -- 1.23006 1.26282 1.28555 1.29169 1.32858 Alpha virt. eigenvalues -- 1.35565 1.37145 1.39244 1.42279 1.42954 Alpha virt. eigenvalues -- 1.45431 1.45547 1.46695 1.48111 1.48825 Alpha virt. eigenvalues -- 1.51438 1.51654 1.52924 1.53352 1.54523 Alpha virt. eigenvalues -- 1.55671 1.58721 1.63925 1.66837 1.69952 Alpha virt. eigenvalues -- 1.73155 1.74317 1.75595 1.77654 1.80642 Alpha virt. eigenvalues -- 1.80894 1.81850 1.83226 1.83957 1.86905 Alpha virt. eigenvalues -- 1.87761 1.89097 1.89995 1.90243 1.91438 Alpha virt. eigenvalues -- 1.92466 1.93035 1.96927 1.97893 2.00310 Alpha virt. eigenvalues -- 2.00510 2.01721 2.02628 2.03153 2.03869 Alpha virt. eigenvalues -- 2.05248 2.06585 2.07970 2.09186 2.09558 Alpha virt. eigenvalues -- 2.11393 2.11571 2.15308 2.17360 2.18601 Alpha virt. eigenvalues -- 2.19685 2.21527 2.21880 2.22017 2.22781 Alpha virt. eigenvalues -- 2.24610 2.25680 2.27634 2.29341 2.31474 Alpha virt. eigenvalues -- 2.32090 2.34338 2.35026 2.35897 2.37352 Alpha virt. eigenvalues -- 2.38845 2.41240 2.42208 2.47822 2.48833 Alpha virt. eigenvalues -- 2.52816 2.53384 2.54608 2.55924 2.56877 Alpha virt. eigenvalues -- 2.60436 2.62297 2.65260 2.68299 2.70572 Alpha virt. eigenvalues -- 2.75083 2.77495 2.77630 2.78567 2.81884 Alpha virt. eigenvalues -- 2.82739 2.85080 2.85920 2.87538 2.88081 Alpha virt. eigenvalues -- 2.91139 2.98798 3.03590 3.05982 3.16492 Alpha virt. eigenvalues -- 3.19195 3.56649 4.04091 4.08448 4.13385 Alpha virt. eigenvalues -- 4.13601 4.17628 4.19687 4.23274 4.25849 Alpha virt. eigenvalues -- 4.27976 4.35014 4.40257 4.42905 4.44427 Alpha virt. eigenvalues -- 4.51359 4.54204 4.60556 4.70458 4.85046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.151650 0.338962 -0.055985 -0.015211 -0.044095 0.347837 2 C 0.338962 5.233831 0.355032 -0.025178 -0.011652 -0.029739 3 C -0.055985 0.355032 5.124903 0.346696 -0.042127 -0.014805 4 C -0.015211 -0.025178 0.346696 4.982363 0.312489 -0.053062 5 N -0.044095 -0.011652 -0.042127 0.312489 6.823260 0.316303 6 C 0.347837 -0.029739 -0.014805 -0.053062 0.316303 4.980497 7 H -0.024012 0.004566 -0.000044 0.006083 -0.039552 0.369313 8 H -0.042203 -0.015572 0.000647 -0.007389 -0.058801 0.338646 9 C 0.005058 0.000404 0.005032 -0.055880 0.328163 -0.055228 10 H -0.000228 0.000021 0.000097 -0.002576 -0.036683 0.005775 11 H 0.000106 0.000020 -0.000231 0.005677 -0.036919 -0.002564 12 H 0.000034 -0.000228 0.000027 -0.008263 -0.051026 -0.009863 13 H 0.000309 -0.014076 -0.039989 0.348222 -0.058314 -0.007773 14 H -0.000061 0.004418 -0.024484 0.366352 -0.039930 0.006374 15 H -0.004836 -0.032241 0.355287 -0.036524 0.002028 -0.000503 16 H 0.006481 -0.030739 0.353712 -0.025656 0.003358 -0.000146 17 C -0.053455 0.311370 -0.054855 -0.001089 -0.002062 0.001280 18 O 0.002305 -0.068244 0.001131 -0.005197 0.000101 0.000277 19 O 0.001380 -0.087310 0.003278 -0.000124 0.000116 -0.002996 20 C -0.000165 0.006962 -0.000236 0.000014 -0.000004 -0.000086 21 C 0.000043 -0.000769 0.000011 0.000000 0.000000 -0.000002 22 H -0.000005 0.000071 -0.000001 0.000000 0.000000 0.000000 23 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 24 H -0.000006 0.000008 0.000001 0.000000 0.000000 0.000000 25 H -0.000091 0.000201 0.000028 -0.000012 -0.000006 -0.000002 26 H -0.000045 -0.000078 0.000002 0.000000 0.000000 0.000027 27 C -0.035255 0.342523 -0.041419 0.003982 0.000073 0.003736 28 C -0.012080 -0.059412 -0.009595 0.000421 -0.000101 0.000432 29 C 0.000360 0.007442 0.000203 0.000001 -0.000001 0.000000 30 C -0.000002 0.000605 -0.000004 0.000000 0.000000 0.000000 31 C -0.000211 0.008615 -0.000160 0.000002 0.000000 0.000002 32 C 0.003762 -0.068568 0.001588 -0.000097 0.000001 -0.000116 33 H 0.000386 -0.019621 0.000379 -0.000012 0.000000 -0.000010 34 H 0.000002 -0.000218 0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000016 0.000000 0.000000 0.000000 0.000000 36 H 0.000002 -0.000224 0.000003 0.000000 0.000000 0.000000 37 H 0.000248 -0.010672 0.000006 -0.000138 -0.000008 -0.000164 38 H 0.351155 -0.029100 -0.005075 -0.000534 0.002801 -0.037071 39 H 0.353236 -0.029238 0.006073 -0.000111 0.003447 -0.027020 7 8 9 10 11 12 1 C -0.024012 -0.042203 0.005058 -0.000228 0.000106 0.000034 2 C 0.004566 -0.015572 0.000404 0.000021 0.000020 -0.000228 3 C -0.000044 0.000647 0.005032 0.000097 -0.000231 0.000027 4 C 0.006083 -0.007389 -0.055880 -0.002576 0.005677 -0.008263 5 N -0.039552 -0.058801 0.328163 -0.036683 -0.036919 -0.051026 6 C 0.369313 0.338646 -0.055228 0.005775 -0.002564 -0.009863 7 H 0.602685 -0.045702 -0.004576 0.000112 0.006334 -0.001731 8 H -0.045702 0.682236 -0.007424 -0.000415 -0.001672 0.016346 9 C -0.004576 -0.007424 4.989961 0.375474 0.374705 0.344863 10 H 0.000112 -0.000415 0.375474 0.575595 -0.026810 -0.040458 11 H 0.006334 -0.001672 0.374705 -0.026810 0.579123 -0.040883 12 H -0.001731 0.016346 0.344863 -0.040458 -0.040883 0.660744 13 H -0.000434 0.013410 -0.007322 -0.001660 -0.000383 0.015872 14 H -0.000183 -0.000487 -0.004454 0.006274 0.000110 -0.001801 15 H -0.000075 0.000241 -0.000020 -0.000030 -0.000003 0.000034 16 H 0.000010 0.000061 -0.000151 -0.000009 0.000002 0.000019 17 C -0.000178 0.008555 -0.000010 0.000000 0.000000 0.000001 18 O 0.000001 -0.000833 0.000005 0.000000 0.000000 -0.000015 19 O 0.000086 0.003135 0.000002 0.000000 0.000000 -0.000004 20 C 0.000000 0.000379 0.000000 0.000000 0.000000 0.000001 21 C 0.000000 0.000040 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000003 0.000325 -0.000001 0.000000 0.000000 0.000004 26 H -0.000001 -0.000048 0.000000 0.000000 0.000000 0.000000 27 C -0.000077 -0.000123 0.000006 0.000000 0.000000 0.000000 28 C -0.000005 -0.000014 0.000001 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000001 0.000010 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000010 -0.000002 0.000000 0.000000 0.000000 0.000000 38 H -0.005494 0.006741 0.000000 -0.000006 -0.000032 0.000041 39 H -0.002627 -0.000310 -0.000156 0.000002 -0.000010 0.000020 13 14 15 16 17 18 1 C 0.000309 -0.000061 -0.004836 0.006481 -0.053455 0.002305 2 C -0.014076 0.004418 -0.032241 -0.030739 0.311370 -0.068244 3 C -0.039989 -0.024484 0.355287 0.353712 -0.054855 0.001131 4 C 0.348222 0.366352 -0.036524 -0.025656 -0.001089 -0.005197 5 N -0.058314 -0.039930 0.002028 0.003358 -0.002062 0.000101 6 C -0.007773 0.006374 -0.000503 -0.000146 0.001280 0.000277 7 H -0.000434 -0.000183 -0.000075 0.000010 -0.000178 0.000001 8 H 0.013410 -0.000487 0.000241 0.000061 0.008555 -0.000833 9 C -0.007322 -0.004454 -0.000020 -0.000151 -0.000010 0.000005 10 H -0.001660 0.006274 -0.000030 -0.000009 0.000000 0.000000 11 H -0.000383 0.000110 -0.000003 0.000002 0.000000 0.000000 12 H 0.015872 -0.001801 0.000034 0.000019 0.000001 -0.000015 13 H 0.647991 -0.044062 0.006227 -0.001088 0.007816 0.005961 14 H -0.044062 0.606462 -0.005719 -0.002339 -0.000139 0.000155 15 H 0.006227 -0.005719 0.599453 -0.031811 0.005418 0.000304 16 H -0.001088 -0.002339 -0.031811 0.574560 -0.008140 0.007655 17 C 0.007816 -0.000139 0.005418 -0.008140 4.479649 0.499423 18 O 0.005961 0.000155 0.000304 0.007655 0.499423 8.098087 19 O -0.000349 -0.000001 -0.000047 0.000129 0.218730 -0.077563 20 C 0.000008 0.000000 0.000002 -0.000008 -0.015111 0.003961 21 C 0.000000 0.000000 0.000000 0.000001 -0.006577 -0.005685 22 H 0.000001 0.000000 0.000000 -0.000001 0.002678 0.007111 23 H 0.000000 0.000000 0.000000 0.000000 0.000207 0.000044 24 H 0.000000 0.000000 0.000000 0.000000 -0.000159 0.000174 25 H 0.000119 0.000000 0.000000 -0.000004 -0.007126 0.011133 26 H 0.000001 0.000000 0.000000 0.000000 0.004421 0.000310 27 C -0.000118 -0.000078 -0.010576 -0.001438 -0.019322 -0.002943 28 C -0.000011 -0.000008 0.005306 -0.000878 0.006162 -0.000110 29 C 0.000000 0.000000 0.000031 -0.000047 -0.000162 0.000000 30 C 0.000000 0.000000 -0.000004 -0.000011 -0.000013 0.000000 31 C 0.000000 0.000000 0.000002 -0.000030 0.000148 0.000037 32 C 0.000011 0.000000 -0.000173 0.002022 -0.002929 -0.000119 33 H 0.000003 0.000000 -0.000004 0.000066 0.014134 0.001155 34 H 0.000000 0.000000 0.000000 0.000001 0.000003 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000003 0.000000 0.000002 0.000000 37 H -0.000002 0.000006 0.003351 0.000058 0.000148 -0.000002 38 H 0.000257 -0.000102 0.002629 0.000023 0.004488 -0.000072 39 H 0.000054 0.000010 0.000031 -0.000154 -0.009185 0.000052 19 20 21 22 23 24 1 C 0.001380 -0.000165 0.000043 -0.000005 0.000000 -0.000006 2 C -0.087310 0.006962 -0.000769 0.000071 0.000007 0.000008 3 C 0.003278 -0.000236 0.000011 -0.000001 0.000000 0.000001 4 C -0.000124 0.000014 0.000000 0.000000 0.000000 0.000000 5 N 0.000116 -0.000004 0.000000 0.000000 0.000000 0.000000 6 C -0.002996 -0.000086 -0.000002 0.000000 0.000000 0.000000 7 H 0.000086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.003135 0.000379 0.000040 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0.000201 -0.000078 0.342523 -0.059412 0.007442 0.000605 3 C 0.000028 0.000002 -0.041419 -0.009595 0.000203 -0.000004 4 C -0.000012 0.000000 0.003982 0.000421 0.000001 0.000000 5 N -0.000006 0.000000 0.000073 -0.000101 -0.000001 0.000000 6 C -0.000002 0.000027 0.003736 0.000432 0.000000 0.000000 7 H -0.000003 -0.000001 -0.000077 -0.000005 0.000000 0.000000 8 H 0.000325 -0.000048 -0.000123 -0.000014 0.000000 0.000000 9 C -0.000001 0.000000 0.000006 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000119 0.000001 -0.000118 -0.000011 0.000000 0.000000 14 H 0.000000 0.000000 -0.000078 -0.000008 0.000000 0.000000 15 H 0.000000 0.000000 -0.010576 0.005306 0.000031 -0.000004 16 H -0.000004 0.000000 -0.001438 -0.000878 -0.000047 -0.000011 17 C -0.007126 0.004421 -0.019322 0.006162 -0.000162 -0.000013 18 O 0.011133 0.000310 -0.002943 -0.000110 0.000000 0.000000 19 O -0.034024 -0.035206 -0.002624 -0.000134 0.000001 -0.000002 20 C 0.365840 0.380841 0.000042 0.000012 0.000000 0.000000 21 C -0.040246 -0.044836 0.000045 -0.000001 0.000000 0.000000 22 H -0.005149 0.004137 0.000029 0.000002 0.000000 0.000000 23 H 0.000748 -0.000674 -0.000001 0.000000 0.000000 0.000000 24 H 0.004564 -0.004779 0.000014 0.000001 0.000000 0.000000 25 H 0.584387 -0.038963 -0.000018 0.000000 0.000000 0.000000 26 H -0.038963 0.584674 0.000007 0.000000 0.000000 0.000000 27 C -0.000018 0.000007 4.612664 0.548204 -0.014154 -0.041857 28 C 0.000000 0.000000 0.548204 5.004721 0.537956 -0.037666 29 C 0.000000 0.000000 -0.014154 0.537956 4.835861 0.574075 30 C 0.000000 0.000000 -0.041857 -0.037666 0.574075 4.810481 31 C 0.000000 0.000000 -0.014502 -0.061226 -0.026716 0.578575 32 C 0.000010 -0.000015 0.564672 -0.057831 -0.059590 -0.038118 33 H 0.000026 0.000014 -0.042082 0.007624 0.000674 0.005820 34 H 0.000000 0.000000 0.003827 0.001353 0.005427 -0.045237 35 H 0.000000 0.000000 0.001281 0.005576 -0.045103 0.354448 36 H 0.000000 0.000000 0.003873 -0.039510 0.353695 -0.045380 37 H 0.000000 0.000000 -0.050160 0.351841 -0.045557 0.006013 38 H 0.000001 -0.000001 -0.011729 0.005352 0.000085 -0.000005 39 H 0.000043 0.000007 -0.000923 -0.000547 -0.000069 -0.000011 31 32 33 34 35 36 1 C -0.000211 0.003762 0.000386 0.000002 0.000000 0.000002 2 C 0.008615 -0.068568 -0.019621 -0.000218 0.000016 -0.000224 3 C -0.000160 0.001588 0.000379 0.000002 0.000000 0.000003 4 C 0.000002 -0.000097 -0.000012 0.000000 0.000000 0.000000 5 N 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000002 -0.000116 -0.000010 0.000000 0.000000 0.000000 7 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000010 0.000004 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000011 0.000003 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000002 -0.000173 -0.000004 0.000000 0.000000 0.000003 16 H -0.000030 0.002022 0.000066 0.000001 0.000000 0.000000 17 C 0.000148 -0.002929 0.014134 0.000003 0.000000 0.000002 18 O 0.000037 -0.000119 0.001155 0.000000 0.000000 0.000000 19 O 0.000060 0.001360 -0.000740 0.000002 0.000000 0.000000 20 C -0.000009 -0.000365 -0.000559 0.000000 0.000000 0.000000 21 C -0.000005 -0.001041 0.002415 -0.000001 0.000000 0.000000 22 H -0.000007 -0.000753 0.002322 -0.000002 0.000000 0.000000 23 H 0.000000 0.000025 -0.000027 0.000000 0.000000 0.000000 24 H 0.000047 -0.000054 0.001302 0.000019 0.000000 0.000000 25 H 0.000000 0.000010 0.000026 0.000000 0.000000 0.000000 26 H 0.000000 -0.000015 0.000014 0.000000 0.000000 0.000000 27 C -0.014502 0.564672 -0.042082 0.003827 0.001281 0.003873 28 C -0.061226 -0.057831 0.007624 0.001353 0.005576 -0.039510 29 C -0.026716 -0.059590 0.000674 0.005427 -0.045103 0.353695 30 C 0.578575 -0.038118 0.005820 -0.045237 0.354448 -0.045380 31 C 4.856884 0.524544 -0.049248 0.352435 -0.044610 0.005462 32 C 0.524544 5.005519 0.343962 -0.037790 0.005555 0.001369 33 H -0.049248 0.343962 0.601919 -0.007405 -0.000247 0.000027 34 H 0.352435 -0.037790 -0.007405 0.611550 -0.007247 -0.000257 35 H -0.044610 0.005555 -0.000247 -0.007247 0.616078 -0.007169 36 H 0.005462 0.001369 0.000027 -0.000257 -0.007169 0.611766 37 H 0.000707 0.007204 -0.000211 0.000027 -0.000253 -0.007785 38 H 0.000006 -0.000256 -0.000001 0.000000 0.000000 0.000006 39 H -0.000014 0.001191 0.000008 0.000000 0.000000 0.000000 37 38 39 1 C 0.000248 0.351155 0.353236 2 C -0.010672 -0.029100 -0.029238 3 C 0.000006 -0.005075 0.006073 4 C -0.000138 -0.000534 -0.000111 5 N -0.000008 0.002801 0.003447 6 C -0.000164 -0.037071 -0.027020 7 H 0.000010 -0.005494 -0.002627 8 H -0.000002 0.006741 -0.000310 9 C 0.000000 0.000000 -0.000156 10 H 0.000000 -0.000006 0.000002 11 H 0.000000 -0.000032 -0.000010 12 H 0.000000 0.000041 0.000020 13 H -0.000002 0.000257 0.000054 14 H 0.000006 -0.000102 0.000010 15 H 0.003351 0.002629 0.000031 16 H 0.000058 0.000023 -0.000154 17 C 0.000148 0.004488 -0.009185 18 O -0.000002 -0.000072 0.000052 19 O -0.000004 0.000243 0.007503 20 C 0.000000 0.000012 -0.000225 21 C 0.000000 0.000001 0.000008 22 H 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000007 25 H 0.000000 0.000001 0.000043 26 H 0.000000 -0.000001 0.000007 27 C -0.050160 -0.011729 -0.000923 28 C 0.351841 0.005352 -0.000547 29 C -0.045557 0.000085 -0.000069 30 C 0.006013 -0.000005 -0.000011 31 C 0.000707 0.000006 -0.000014 32 C 0.007204 -0.000256 0.001191 33 H -0.000211 -0.000001 0.000008 34 H 0.000027 0.000000 0.000000 35 H -0.000253 0.000000 0.000000 36 H -0.007785 0.000006 0.000000 37 H 0.613558 0.004437 0.000086 38 H 0.004437 0.597513 -0.031883 39 H 0.000086 -0.031883 0.577372 Mulliken charges: 1 1 C -0.275368 2 C -0.082195 3 C -0.265129 4 C -0.135246 5 N -0.370860 6 C -0.129349 7 H 0.135493 8 H 0.110214 9 C -0.288452 10 H 0.145526 11 H 0.143429 12 H 0.116269 13 H 0.129321 14 H 0.133686 15 H 0.142216 16 H 0.154493 17 C 0.615880 18 O -0.478599 19 O -0.454477 20 C -0.038839 21 C -0.467998 22 H 0.180128 23 H 0.146182 24 H 0.155166 25 H 0.158214 26 H 0.150205 27 C 0.204422 28 C -0.195832 29 C -0.124412 30 C -0.121708 31 C -0.130784 32 C -0.194991 33 H 0.137929 34 H 0.123510 35 H 0.121677 36 H 0.124118 37 H 0.127261 38 H 0.145570 39 H 0.153330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023533 2 C -0.082195 3 C 0.031581 4 C 0.127760 5 N -0.370860 6 C 0.116358 9 C 0.116772 17 C 0.615880 18 O -0.478599 19 O -0.454477 20 C 0.269580 21 C 0.013478 27 C 0.204422 28 C -0.068572 29 C -0.000294 30 C -0.000031 31 C -0.007274 32 C -0.057063 Electronic spatial extent (au): = 4739.0438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3041 Y= 0.6156 Z= -1.3886 Tot= 1.5491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.6686 YY= -100.4843 ZZ= -111.7653 XY= 0.5304 XZ= -1.3097 YZ= -3.0731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9708 YY= 4.1550 ZZ= -7.1259 XY= 0.5304 XZ= -1.3097 YZ= -3.0731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2879 YYY= 40.8990 ZZZ= -4.9456 XYY= -9.9950 XXY= 0.3754 XXZ= 1.7348 XZZ= 12.0034 YZZ= -1.3183 YYZ= -9.7916 XYZ= -8.4150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3430.1721 YYYY= -2073.5204 ZZZZ= -537.7569 XXXY= 2.3954 XXXZ= -3.6071 YYYX= 45.4890 YYYZ= -16.1384 ZZZX= -8.0950 ZZZY= -12.7991 XXYY= -956.7554 XXZZ= -709.7595 YYZZ= -466.5178 XXYZ= 7.3918 YYXZ= 10.4532 ZZXY= -23.3930 N-N= 1.405347041047D+03 E-N=-4.644914756588D+03 KE= 7.824180345158D+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 -0.007909251 -0.006739212 -0.017140754 2 6 0.007930251 -0.003975241 -0.005445383 3 6 0.013916566 -0.005032135 0.011417970 4 6 0.006900546 0.004551001 0.010820872 5 7 0.006591803 -0.005071011 -0.007115355 6 6 -0.006213218 0.001496935 -0.008743331 7 1 0.002132637 0.001876447 0.011949850 8 1 -0.001178238 -0.003145490 -0.002246310 9 6 0.007429408 0.000355740 -0.005642182 10 1 -0.011750892 0.000742281 -0.001231436 11 1 -0.001778360 0.000513576 0.011505867 12 1 0.003692582 -0.002145710 -0.002636523 13 1 0.001697391 -0.005162295 0.001488537 14 1 -0.010757021 0.001410524 -0.005323132 15 1 -0.009188616 0.008784732 0.001500727 16 1 -0.001697088 0.002575645 -0.013570626 17 6 -0.005871604 -0.001659544 -0.002574911 18 8 -0.002914605 0.002085180 -0.000584631 19 8 0.012473820 -0.012308974 -0.002324413 20 6 -0.012217241 0.024531751 0.004393706 21 6 -0.005872942 0.001193369 0.010577645 22 1 -0.005360411 0.003016432 -0.011677536 23 1 0.006238181 -0.008644042 -0.003683176 24 1 0.007553504 0.009269682 -0.000282567 25 1 -0.007949943 -0.011451100 0.001066082 26 1 0.010337358 -0.006922775 0.008537354 27 6 0.019126304 0.045186718 -0.017004070 28 6 0.054601875 -0.009767463 -0.047275752 29 6 0.021563484 -0.060718599 -0.019995585 30 6 -0.033155387 -0.058367809 0.026154533 31 6 -0.050927497 0.003494417 0.044655789 32 6 -0.024650668 0.062449102 0.023657388 33 1 0.005149323 -0.006261362 -0.004653055 34 1 0.007802951 0.000771704 -0.006661257 35 1 0.004176283 0.008186165 -0.003497520 36 1 -0.002290115 0.009725496 0.002150805 37 1 -0.006190656 0.003693873 0.004933256 38 1 -0.003528662 0.008270750 0.008541973 39 1 0.012088146 0.003191238 0.005957149 ------------------------------------------------------------------- Cartesian Forces: Max 0.062449102 RMS 0.016733676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062967633 RMS 0.010758412 Search for a local minimum. Step number 1 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00267 0.00295 0.00308 0.00489 0.00520 Eigenvalues --- 0.00732 0.00943 0.01050 0.01491 0.01734 Eigenvalues --- 0.02095 0.02152 0.02163 0.02785 0.02808 Eigenvalues --- 0.02815 0.02841 0.02860 0.02869 0.02873 Eigenvalues --- 0.02881 0.03458 0.03962 0.04168 0.04825 Eigenvalues --- 0.04873 0.04926 0.05056 0.05360 0.05449 Eigenvalues --- 0.05532 0.05705 0.05781 0.05822 0.07191 Eigenvalues --- 0.07257 0.07460 0.07554 0.08255 0.08309 Eigenvalues --- 0.08955 0.09209 0.09318 0.09461 0.11672 Eigenvalues --- 0.12551 0.13384 0.13926 0.15273 0.15343 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17911 0.19271 0.21995 0.22000 Eigenvalues --- 0.22000 0.23463 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.26929 0.27202 0.27351 0.28646 Eigenvalues --- 0.28724 0.28909 0.29004 0.31798 0.31825 Eigenvalues --- 0.31891 0.31893 0.31937 0.31994 0.32018 Eigenvalues --- 0.32060 0.32083 0.32092 0.32123 0.32124 Eigenvalues --- 0.32134 0.32136 0.32179 0.32221 0.33207 Eigenvalues --- 0.33226 0.33257 0.33506 0.33601 0.35638 Eigenvalues --- 0.36304 0.37396 0.43194 0.49726 0.50159 Eigenvalues --- 0.51909 0.55687 0.56388 0.56667 0.57090 Eigenvalues --- 0.99572 RFO step: Lambda=-4.62680211D-02 EMin= 2.67374445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03965197 RMS(Int)= 0.00040043 Iteration 2 RMS(Cart)= 0.00054461 RMS(Int)= 0.00003640 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00003640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92237 0.00175 0.00000 0.00605 0.00605 2.92842 R2 2.90611 -0.00292 0.00000 -0.00877 -0.00878 2.89733 R3 2.10517 -0.01142 0.00000 -0.03104 -0.03104 2.07413 R4 2.10855 -0.01337 0.00000 -0.03650 -0.03650 2.07205 R5 2.92309 0.00186 0.00000 0.00649 0.00648 2.92957 R6 2.90581 0.00196 0.00000 0.00587 0.00587 2.91168 R7 2.90193 0.00440 0.00000 0.01312 0.01312 2.91505 R8 2.90888 -0.00337 0.00000 -0.01018 -0.01017 2.89871 R9 2.10693 -0.01197 0.00000 -0.03261 -0.03261 2.07432 R10 2.10959 -0.01352 0.00000 -0.03699 -0.03699 2.07261 R11 2.75256 0.00508 0.00000 0.01152 0.01152 2.76408 R12 2.10734 -0.00461 0.00000 -0.01257 -0.01257 2.09477 R13 2.11041 -0.01190 0.00000 -0.03259 -0.03259 2.07781 R14 2.75320 0.00340 0.00000 0.00749 0.00749 2.76070 R15 2.75253 -0.00252 0.00000 -0.00600 -0.00600 2.74654 R16 2.11044 -0.01209 0.00000 -0.03312 -0.03312 2.07733 R17 2.10812 -0.00283 0.00000 -0.00773 -0.00773 2.10039 R18 2.10620 -0.01165 0.00000 -0.03170 -0.03170 2.07450 R19 2.10600 -0.01148 0.00000 -0.03123 -0.03123 2.07477 R20 2.10675 -0.00389 0.00000 -0.01059 -0.01059 2.09616 R21 2.28810 -0.00034 0.00000 -0.00032 -0.00032 2.28778 R22 2.57987 -0.00802 0.00000 -0.01418 -0.01418 2.56568 R23 2.67431 0.01511 0.00000 0.03160 0.03160 2.70591 R24 2.89995 -0.00636 0.00000 -0.01892 -0.01892 2.88102 R25 2.11216 -0.01363 0.00000 -0.03743 -0.03743 2.07473 R26 2.11165 -0.01438 0.00000 -0.03944 -0.03944 2.07221 R27 2.10441 -0.01299 0.00000 -0.03524 -0.03524 2.06917 R28 2.10618 -0.01120 0.00000 -0.03049 -0.03049 2.07570 R29 2.10595 -0.01180 0.00000 -0.03210 -0.03210 2.07385 R30 2.54805 0.05910 0.00000 0.09822 0.09822 2.64628 R31 2.54721 0.05882 0.00000 0.09755 0.09754 2.64475 R32 2.53600 0.05884 0.00000 0.09589 0.09590 2.63189 R33 2.08171 -0.00832 0.00000 -0.02181 -0.02181 2.05990 R34 2.53196 0.06297 0.00000 0.10212 0.10212 2.63408 R35 2.08657 -0.01013 0.00000 -0.02676 -0.02676 2.05981 R36 2.53297 0.06078 0.00000 0.09871 0.09871 2.63168 R37 2.08602 -0.00983 0.00000 -0.02595 -0.02595 2.06007 R38 2.53759 0.05950 0.00000 0.09717 0.09716 2.63475 R39 2.08689 -0.01016 0.00000 -0.02685 -0.02685 2.06005 R40 2.08009 -0.00880 0.00000 -0.02302 -0.02302 2.05707 A1 1.95682 0.00187 0.00000 0.00660 0.00660 1.96342 A2 1.93253 -0.00395 0.00000 -0.02817 -0.02816 1.90437 A3 1.93932 -0.00006 0.00000 0.00035 0.00037 1.93969 A4 1.85956 0.00141 0.00000 0.00917 0.00918 1.86874 A5 1.93345 -0.00134 0.00000 -0.00478 -0.00478 1.92867 A6 1.83687 0.00205 0.00000 0.01728 0.01725 1.85412 A7 1.85487 -0.00117 0.00000 0.00062 0.00054 1.85542 A8 1.92167 0.00131 0.00000 0.00642 0.00640 1.92808 A9 1.94189 0.00053 0.00000 0.00098 0.00097 1.94286 A10 1.88781 0.00079 0.00000 0.00524 0.00525 1.89306 A11 1.91698 0.00154 0.00000 0.00761 0.00763 1.92461 A12 1.93805 -0.00289 0.00000 -0.01969 -0.01969 1.91836 A13 1.96576 0.00214 0.00000 0.00787 0.00787 1.97363 A14 1.92430 -0.00402 0.00000 -0.02776 -0.02776 1.89653 A15 1.92783 0.00015 0.00000 0.00183 0.00186 1.92969 A16 1.86756 0.00151 0.00000 0.01009 0.01013 1.87769 A17 1.92633 -0.00160 0.00000 -0.00617 -0.00619 1.92014 A18 1.84748 0.00179 0.00000 0.01441 0.01438 1.86186 A19 1.95390 -0.00189 0.00000 -0.00694 -0.00696 1.94694 A20 1.92760 -0.00132 0.00000 -0.00641 -0.00640 1.92121 A21 1.89139 0.00178 0.00000 0.00575 0.00568 1.89707 A22 1.91984 0.00341 0.00000 0.02153 0.02154 1.94138 A23 1.90828 -0.00155 0.00000 -0.01258 -0.01255 1.89573 A24 1.86014 -0.00040 0.00000 -0.00150 -0.00144 1.85869 A25 1.94143 0.00055 0.00000 0.00048 0.00045 1.94188 A26 1.93987 -0.00037 0.00000 -0.00091 -0.00090 1.93897 A27 1.93938 -0.00001 0.00000 0.00102 0.00103 1.94041 A28 1.94477 -0.00134 0.00000 -0.00456 -0.00458 1.94019 A29 1.89112 0.00190 0.00000 0.00747 0.00743 1.89855 A30 1.92785 -0.00093 0.00000 -0.00340 -0.00341 1.92444 A31 1.90905 -0.00164 0.00000 -0.01224 -0.01220 1.89685 A32 1.92433 0.00277 0.00000 0.01766 0.01767 1.94201 A33 1.86459 -0.00076 0.00000 -0.00531 -0.00526 1.85933 A34 1.92966 -0.00243 0.00000 -0.01197 -0.01196 1.91770 A35 1.92987 -0.00237 0.00000 -0.01136 -0.01136 1.91850 A36 1.94653 0.00516 0.00000 0.02503 0.02509 1.97163 A37 1.86588 0.00241 0.00000 0.01163 0.01157 1.87745 A38 1.89510 -0.00152 0.00000 -0.00760 -0.00754 1.88757 A39 1.89446 -0.00135 0.00000 -0.00622 -0.00617 1.88829 A40 2.17384 0.00358 0.00000 0.01210 0.01210 2.18593 A41 1.94901 0.00110 0.00000 0.00373 0.00373 1.95274 A42 2.16028 -0.00468 0.00000 -0.01580 -0.01580 2.14448 A43 2.05230 -0.00043 0.00000 -0.00145 -0.00145 2.05085 A44 1.94330 0.00893 0.00000 0.03227 0.03233 1.97563 A45 1.91895 -0.00225 0.00000 -0.00651 -0.00649 1.91246 A46 1.86297 -0.00610 0.00000 -0.03226 -0.03235 1.83062 A47 1.95355 -0.00389 0.00000 -0.01418 -0.01413 1.93942 A48 1.91147 0.00072 0.00000 0.00725 0.00742 1.91889 A49 1.86990 0.00222 0.00000 0.01184 0.01176 1.88166 A50 1.95556 -0.00263 0.00000 -0.01232 -0.01236 1.94320 A51 1.92814 -0.00081 0.00000 -0.00407 -0.00410 1.92404 A52 1.93892 -0.00187 0.00000 -0.00933 -0.00937 1.92955 A53 1.87233 0.00194 0.00000 0.00995 0.00993 1.88226 A54 1.88569 0.00251 0.00000 0.01239 0.01234 1.89803 A55 1.88019 0.00119 0.00000 0.00495 0.00492 1.88511 A56 2.10768 -0.00434 0.00000 -0.01414 -0.01414 2.09355 A57 2.14143 -0.00081 0.00000 -0.00222 -0.00222 2.13921 A58 2.03398 0.00514 0.00000 0.01634 0.01633 2.05032 A59 2.13327 -0.00338 0.00000 -0.01292 -0.01292 2.12036 A60 2.10719 -0.00107 0.00000 -0.00693 -0.00693 2.10027 A61 2.04271 0.00445 0.00000 0.01985 0.01985 2.06256 A62 2.09457 0.00073 0.00000 0.00392 0.00393 2.09849 A63 2.09646 -0.00179 0.00000 -0.00886 -0.00887 2.08759 A64 2.09216 0.00106 0.00000 0.00495 0.00494 2.09710 A65 2.07744 -0.00013 0.00000 0.00124 0.00124 2.07868 A66 2.10184 0.00026 0.00000 0.00033 0.00033 2.10217 A67 2.10390 -0.00013 0.00000 -0.00157 -0.00157 2.10233 A68 2.09893 -0.00003 0.00000 0.00073 0.00073 2.09966 A69 2.08699 0.00172 0.00000 0.00792 0.00792 2.09491 A70 2.09726 -0.00169 0.00000 -0.00865 -0.00865 2.08861 A71 2.12811 -0.00232 0.00000 -0.00928 -0.00930 2.11882 A72 2.11798 -0.00211 0.00000 -0.01122 -0.01122 2.10676 A73 2.03709 0.00443 0.00000 0.02049 0.02050 2.05759 D1 -0.94871 0.00060 0.00000 0.01365 0.01365 -0.93506 D2 1.09186 0.00156 0.00000 0.02348 0.02351 1.11536 D3 -3.03493 -0.00084 0.00000 0.00353 0.00353 -3.03140 D4 1.12553 0.00096 0.00000 0.01062 0.01060 1.13613 D5 -3.11709 0.00191 0.00000 0.02045 0.02046 -3.09663 D6 -0.96070 -0.00048 0.00000 0.00050 0.00048 -0.96021 D7 -3.12290 0.00101 0.00000 0.01471 0.01470 -3.10820 D8 -1.08233 0.00196 0.00000 0.02454 0.02456 -1.05777 D9 1.07406 -0.00043 0.00000 0.00459 0.00458 1.07865 D10 1.02164 0.00002 0.00000 -0.00300 -0.00302 1.01862 D11 3.12271 -0.00160 0.00000 -0.01609 -0.01612 3.10660 D12 -1.12358 -0.00193 0.00000 -0.02003 -0.02004 -1.14362 D13 -1.09512 0.00285 0.00000 0.02178 0.02178 -1.07334 D14 1.00595 0.00123 0.00000 0.00868 0.00868 1.01463 D15 3.04284 0.00090 0.00000 0.00475 0.00476 3.04760 D16 -3.08411 0.00032 0.00000 -0.00124 -0.00126 -3.08537 D17 -0.98303 -0.00130 0.00000 -0.01434 -0.01436 -0.99739 D18 1.05385 -0.00163 0.00000 -0.01827 -0.01828 1.03557 D19 0.92978 -0.00022 0.00000 -0.01175 -0.01176 0.91802 D20 -1.15485 -0.00077 0.00000 -0.01066 -0.01064 -1.16549 D21 3.09256 -0.00064 0.00000 -0.01268 -0.01267 3.07989 D22 -1.13330 -0.00154 0.00000 -0.02223 -0.02224 -1.15554 D23 3.06525 -0.00209 0.00000 -0.02115 -0.02112 3.04413 D24 1.02948 -0.00195 0.00000 -0.02317 -0.02315 1.00632 D25 3.03218 0.00058 0.00000 -0.00601 -0.00603 3.02615 D26 0.94755 0.00002 0.00000 -0.00493 -0.00491 0.94263 D27 -1.08823 0.00016 0.00000 -0.00695 -0.00694 -1.09517 D28 -2.43313 -0.00021 0.00000 -0.00816 -0.00816 -2.44129 D29 0.71955 -0.00030 0.00000 -0.01005 -0.01005 0.70950 D30 -0.41320 -0.00045 0.00000 -0.00100 -0.00100 -0.41419 D31 2.73949 -0.00054 0.00000 -0.00288 -0.00289 2.73660 D32 1.69142 0.00019 0.00000 -0.00025 -0.00024 1.69118 D33 -1.43908 0.00011 0.00000 -0.00213 -0.00213 -1.44121 D34 0.95872 -0.00045 0.00000 -0.00425 -0.00430 0.95442 D35 -2.19819 -0.00053 0.00000 -0.00590 -0.00593 -2.20412 D36 -1.09015 -0.00029 0.00000 -0.01037 -0.01037 -1.10052 D37 2.03613 -0.00037 0.00000 -0.01202 -0.01201 2.02412 D38 3.10576 -0.00044 0.00000 -0.00934 -0.00932 3.09644 D39 -0.05115 -0.00052 0.00000 -0.01100 -0.01095 -0.06210 D40 -0.98211 -0.00012 0.00000 0.00180 0.00183 -0.98028 D41 1.16357 0.00199 0.00000 0.02002 0.02003 1.18360 D42 -3.08807 0.00181 0.00000 0.01799 0.01801 -3.07005 D43 1.13516 -0.00280 0.00000 -0.02111 -0.02110 1.11406 D44 -3.00235 -0.00069 0.00000 -0.00290 -0.00290 -3.00525 D45 -0.97080 -0.00087 0.00000 -0.00492 -0.00492 -0.97572 D46 3.13747 -0.00067 0.00000 -0.00168 -0.00166 3.13582 D47 -1.00003 0.00145 0.00000 0.01653 0.01655 -0.98349 D48 1.03151 0.00127 0.00000 0.01451 0.01453 1.04604 D49 0.99326 0.00014 0.00000 0.00913 0.00911 1.00236 D50 -3.11900 0.00026 0.00000 0.01015 0.01012 -3.10888 D51 -1.15682 0.00069 0.00000 0.00673 0.00672 -1.15010 D52 1.01411 0.00082 0.00000 0.00774 0.00773 1.02184 D53 3.08938 0.00012 0.00000 0.00349 0.00355 3.09293 D54 -1.02287 0.00024 0.00000 0.00450 0.00456 -1.01831 D55 -1.01268 -0.00017 0.00000 -0.00926 -0.00924 -1.02192 D56 -3.10317 -0.00062 0.00000 -0.00769 -0.00773 -3.11091 D57 1.13456 -0.00033 0.00000 -0.00428 -0.00426 1.13030 D58 3.09930 -0.00009 0.00000 -0.00918 -0.00916 3.09013 D59 1.00880 -0.00053 0.00000 -0.00761 -0.00766 1.00115 D60 -1.03665 -0.00025 0.00000 -0.00420 -0.00418 -1.04083 D61 1.02508 -0.00023 0.00000 -0.00030 -0.00033 1.02475 D62 3.08806 -0.00026 0.00000 -0.00051 -0.00045 3.08761 D63 -1.08536 -0.00012 0.00000 0.00067 0.00069 -1.08467 D64 -3.08602 0.00021 0.00000 0.00041 0.00035 -3.08567 D65 -1.02303 0.00018 0.00000 0.00020 0.00023 -1.02280 D66 1.08673 0.00032 0.00000 0.00138 0.00137 1.08811 D67 3.13177 -0.00001 0.00000 -0.00019 -0.00021 3.13156 D68 0.00117 -0.00016 0.00000 -0.00227 -0.00225 -0.00108 D69 -1.33499 -0.00086 0.00000 -0.02501 -0.02521 -1.36020 D70 0.84035 -0.00115 0.00000 -0.02505 -0.02514 0.81521 D71 2.86286 -0.00302 0.00000 -0.03213 -0.03185 2.83101 D72 1.13873 0.00083 0.00000 0.00722 0.00717 1.14590 D73 -3.05788 0.00100 0.00000 0.00893 0.00887 -3.04902 D74 -0.97229 0.00075 0.00000 0.00643 0.00636 -0.96593 D75 -1.01704 -0.00001 0.00000 0.00221 0.00223 -1.01481 D76 1.06953 0.00017 0.00000 0.00392 0.00392 1.07346 D77 -3.12805 -0.00009 0.00000 0.00142 0.00142 -3.12664 D78 -3.08820 -0.00082 0.00000 -0.00842 -0.00836 -3.09655 D79 -1.00163 -0.00064 0.00000 -0.00671 -0.00666 -1.00828 D80 1.08397 -0.00090 0.00000 -0.00921 -0.00916 1.07481 D81 3.13765 -0.00021 0.00000 -0.00291 -0.00290 3.13475 D82 0.00024 -0.00029 0.00000 -0.00407 -0.00407 -0.00383 D83 0.01046 -0.00009 0.00000 -0.00121 -0.00121 0.00926 D84 -3.12695 -0.00017 0.00000 -0.00238 -0.00237 -3.12932 D85 -3.13999 0.00035 0.00000 0.00463 0.00463 -3.13536 D86 -0.00162 0.00007 0.00000 0.00091 0.00095 -0.00068 D87 -0.01311 0.00020 0.00000 0.00280 0.00279 -0.01032 D88 3.12526 -0.00008 0.00000 -0.00092 -0.00089 3.12436 D89 -0.00244 0.00001 0.00000 -0.00001 -0.00003 -0.00247 D90 -3.14051 -0.00006 0.00000 -0.00086 -0.00086 -3.14137 D91 3.13511 0.00009 0.00000 0.00105 0.00106 3.13617 D92 -0.00296 0.00002 0.00000 0.00021 0.00022 -0.00273 D93 -0.00342 -0.00001 0.00000 -0.00013 -0.00014 -0.00356 D94 -3.14051 -0.00004 0.00000 -0.00056 -0.00056 -3.14107 D95 3.13465 0.00006 0.00000 0.00068 0.00068 3.13533 D96 -0.00243 0.00002 0.00000 0.00025 0.00025 -0.00218 D97 0.00082 0.00012 0.00000 0.00167 0.00169 0.00251 D98 -3.13603 0.00002 0.00000 0.00031 0.00033 -3.13570 D99 3.13790 0.00016 0.00000 0.00211 0.00212 3.14002 D100 0.00105 0.00006 0.00000 0.00075 0.00075 0.00181 D101 0.00780 -0.00025 0.00000 -0.00320 -0.00319 0.00461 D102 -3.13071 0.00003 0.00000 0.00041 0.00045 -3.13026 D103 -3.13856 -0.00014 0.00000 -0.00178 -0.00179 -3.14035 D104 0.00611 0.00014 0.00000 0.00183 0.00185 0.00797 Item Value Threshold Converged? Maximum Force 0.062968 0.000450 NO RMS Force 0.010758 0.000300 NO Maximum Displacement 0.160638 0.001800 NO RMS Displacement 0.039468 0.001200 NO Predicted change in Energy=-2.547547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012391 0.024101 -0.008848 2 6 0 0.015322 0.019614 1.540796 3 6 0 1.504003 0.027720 1.973310 4 6 0 2.313525 1.155751 1.321260 5 7 0 2.231505 1.101661 -0.138127 6 6 0 0.845194 1.170862 -0.593732 7 1 0 0.830749 1.095192 -1.690302 8 1 0 0.385207 2.149886 -0.338183 9 6 0 3.036924 2.147433 -0.746441 10 1 0 4.084099 2.041007 -0.434647 11 1 0 3.005728 2.055258 -1.840040 12 1 0 2.697644 3.168069 -0.475129 13 1 0 1.975065 2.138622 1.706213 14 1 0 3.367059 1.050313 1.617767 15 1 0 1.961722 -0.924263 1.674762 16 1 0 1.587599 0.088399 3.065211 17 6 0 -0.657797 1.294453 2.084620 18 8 0 -0.274757 1.934221 3.038367 19 8 0 -1.762424 1.628025 1.369161 20 6 0 -2.490499 2.790444 1.780313 21 6 0 -3.374598 2.545673 2.998005 22 1 0 -2.775452 2.323694 3.887208 23 1 0 -3.979607 3.436734 3.213606 24 1 0 -4.058645 1.707197 2.815239 25 1 0 -1.791651 3.618179 1.958789 26 1 0 -3.110220 3.055281 0.915288 27 6 0 -0.696724 -1.229627 2.099310 28 6 0 -0.287657 -2.506597 1.695588 29 6 0 -0.902479 -3.656204 2.185606 30 6 0 -1.948537 -3.556709 3.101472 31 6 0 -2.364441 -2.295320 3.520194 32 6 0 -1.742730 -1.149517 3.025681 33 1 0 -2.091953 -0.184154 3.387707 34 1 0 -3.177424 -2.200059 4.240172 35 1 0 -2.431901 -4.454297 3.487618 36 1 0 -0.559228 -4.635024 1.850641 37 1 0 0.530385 -2.623550 0.984710 38 1 0 0.454343 -0.912733 -0.371771 39 1 0 -1.010696 0.052959 -0.402206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549654 0.000000 3 C 2.480699 1.550260 0.000000 4 C 2.888777 2.573080 1.533932 0.000000 5 N 2.470286 2.983467 2.478058 1.462690 0.000000 6 C 1.533202 2.563253 2.886261 2.413176 1.460898 7 H 2.155048 3.501683 3.874896 3.357350 2.090791 8 H 2.183212 2.864513 3.331410 2.731386 2.132514 9 C 3.768339 4.346165 3.773602 2.404605 1.453405 10 H 4.563772 4.954125 4.063062 2.646095 2.098190 11 H 4.054495 4.951407 4.572496 3.358880 2.098875 12 H 4.160833 4.601258 4.157093 2.724699 2.144970 13 H 3.356296 2.891046 2.179254 1.108504 2.131347 14 H 3.866883 3.507479 2.154782 1.099531 2.091718 15 H 2.744781 2.167331 1.097683 2.138969 2.731980 16 H 3.454743 2.191033 1.096776 2.169694 3.420919 17 C 2.538810 1.540794 2.508064 3.070946 3.650457 18 O 3.607843 2.447975 2.816573 3.202136 4.130934 19 O 2.760698 2.403502 3.687210 4.103498 4.301214 20 C 4.137416 3.743528 4.860652 5.095252 5.369331 21 C 5.183742 4.471687 5.584876 6.090821 6.583987 22 H 5.314080 4.313102 5.219985 5.817720 6.539595 23 H 6.161682 5.516743 6.574930 6.956103 7.434016 24 H 5.232745 4.590135 5.871333 6.568152 6.975316 25 H 4.477003 4.048399 4.873699 4.829334 5.188034 26 H 4.448908 4.401766 5.619306 5.761080 5.784491 27 C 2.553235 1.542579 2.537715 3.918799 4.360682 28 C 3.065870 2.549019 3.116077 4.507667 4.767411 29 C 4.381468 3.843147 4.405397 5.851896 6.152956 30 C 5.132400 4.368357 5.103030 6.598606 7.047564 31 C 4.845944 3.865256 4.770138 6.215188 6.785683 32 C 3.696782 2.581181 3.610353 4.967144 5.556260 33 H 4.001028 2.809486 3.869925 5.047157 5.725130 34 H 5.759859 4.733625 5.658394 7.066259 7.702426 35 H 6.185134 5.458470 6.154100 7.660601 8.109380 36 H 5.048950 4.700189 5.100309 6.485833 6.682286 37 H 2.874983 2.749698 2.992406 4.192370 4.246382 38 H 1.097585 2.172539 2.735990 3.256000 2.696419 39 H 1.096481 2.197518 3.459397 3.903451 3.417803 6 7 8 9 10 6 C 0.000000 7 H 1.099273 0.000000 8 H 1.111477 1.771754 0.000000 9 C 2.404307 2.620170 2.682962 0.000000 10 H 3.357524 3.613242 3.701751 1.097778 0.000000 11 H 2.646384 2.382159 3.021864 1.097919 1.771501 12 H 2.726623 3.042820 2.530379 1.109242 1.787222 13 H 2.739145 3.732897 2.589852 2.672665 3.006798 14 H 3.356347 4.168718 3.731789 2.627193 2.389147 15 H 3.283633 4.084233 3.998467 4.056304 4.212709 16 H 3.887255 4.919487 4.156749 4.568244 4.721673 17 C 3.073731 4.062697 2.773012 4.732171 5.421220 18 O 3.876744 4.928126 3.447195 5.033633 5.574303 19 O 3.295697 4.045834 2.792791 5.270607 6.132381 20 C 4.402951 5.094088 3.628777 6.111493 6.978039 21 C 5.709406 6.462898 5.042115 7.435528 8.226174 22 H 5.875110 6.754444 5.279574 7.435421 8.112446 23 H 6.550473 7.257455 5.772589 8.159410 8.959975 24 H 5.996363 6.676872 5.466979 7.951507 8.773680 25 H 4.411085 5.153475 3.488649 5.726823 6.537617 26 H 4.633948 5.114908 3.822164 6.432178 7.389810 27 C 3.923306 4.700970 4.305003 5.782989 6.322519 28 C 4.477503 5.068330 5.125602 6.219030 6.658142 29 C 5.837777 6.372010 6.460521 7.602500 8.011860 30 C 6.618866 7.233651 7.059944 8.496970 8.957190 31 C 6.264228 6.989569 6.496728 8.192494 8.719412 32 C 5.018133 5.822543 5.170083 6.924152 7.490344 33 H 5.129791 5.997091 5.046417 6.988052 7.596404 34 H 7.135207 7.880016 7.250909 9.076625 9.621345 35 H 7.683695 8.261511 8.135605 9.561283 10.001569 36 H 6.454121 6.877914 7.191517 8.104251 8.447036 37 H 4.121667 4.590746 4.955483 5.660556 6.033369 38 H 2.131525 2.431454 3.063583 4.021780 4.680135 39 H 2.175021 2.477168 2.519870 4.570399 5.469033 11 12 13 14 15 11 H 0.000000 12 H 1.787804 0.000000 13 H 3.693931 2.517963 0.000000 14 H 3.618964 3.051757 1.769149 0.000000 15 H 4.724545 4.680897 3.063076 2.424289 0.000000 16 H 5.471847 4.821885 2.490064 2.487338 1.760341 17 C 5.422471 4.617546 2.790658 4.059190 3.457248 18 O 5.880058 4.764683 2.622615 4.007770 3.877136 19 O 5.763399 5.066097 3.787233 5.167897 4.525133 20 C 6.622383 5.669783 4.513493 6.112730 5.799350 21 C 8.022203 7.022973 5.518451 7.042095 6.501364 22 H 8.142203 7.049662 5.230526 6.671005 6.155075 23 H 8.731708 7.633127 6.278172 7.887662 7.528992 24 H 8.467475 7.655593 6.149936 7.550266 6.668589 25 H 6.315748 5.126434 4.054754 5.772566 5.899343 26 H 6.782087 5.973045 5.227423 6.816782 6.491392 27 C 6.325907 6.122842 4.317184 4.684479 2.709395 28 C 6.645116 6.769480 5.167019 5.100453 2.750258 29 C 8.006292 8.161562 6.487688 6.379868 3.991004 30 C 8.969808 8.921979 7.055367 7.188992 4.924977 31 C 8.746333 8.451977 6.463874 6.903809 4.899091 32 C 7.516227 7.114361 5.135646 5.738591 3.949517 33 H 7.637451 7.007078 4.976279 5.870044 4.462536 34 H 9.659610 9.250258 7.196752 7.763516 5.883859 35 H 10.016289 10.005801 8.127812 8.211274 5.920431 36 H 8.431484 8.769532 7.233657 6.913251 4.489529 37 H 5.999814 6.353816 5.028514 4.684523 2.326472 38 H 4.180233 4.657899 3.992666 4.036797 2.541776 39 H 4.712561 4.843657 4.208348 4.923388 3.755533 16 17 18 19 20 16 H 0.000000 17 C 2.730920 0.000000 18 O 2.622241 1.210643 0.000000 19 O 4.058286 1.357701 2.256802 0.000000 20 C 5.057953 2.385244 2.687998 1.431906 0.000000 21 C 5.537699 3.127432 3.159829 2.468666 1.524571 22 H 4.970758 2.965320 2.669400 2.801917 2.176709 23 H 6.498242 4.110766 4.001771 3.404307 2.165517 24 H 5.879036 3.502846 3.797254 2.714782 2.168773 25 H 5.010274 2.588660 2.510413 2.075867 1.097901 26 H 5.957689 3.237627 3.715386 2.014848 1.096568 27 C 2.808609 2.524423 3.327133 3.136082 4.413656 28 C 3.482306 3.838793 4.639405 4.401885 5.737450 29 C 4.582166 4.957729 5.689823 5.415641 6.651717 30 C 5.078621 5.121891 5.740717 5.469645 6.505808 31 C 4.637644 4.226106 4.742146 4.514643 5.376622 32 C 3.553180 2.834725 3.415340 3.234067 4.199214 33 H 3.703700 2.437441 2.812784 2.732602 3.404525 34 H 5.415073 4.817316 5.192502 4.989905 5.606058 35 H 6.080369 6.177700 6.757829 6.475392 7.443426 36 H 5.328675 5.934911 6.681811 6.395725 7.672831 37 H 3.577828 4.239378 5.063500 4.845685 6.250604 38 H 3.754914 3.484593 4.501753 3.794780 5.197796 39 H 4.333056 2.801812 3.989774 2.486699 3.800925 21 22 23 24 25 21 C 0.000000 22 H 1.094958 0.000000 23 H 1.098413 1.772735 0.000000 24 H 1.097436 1.782069 1.776582 0.000000 25 H 2.176226 2.522371 2.528762 3.086198 0.000000 26 H 2.160395 3.078896 2.486686 2.515284 1.773238 27 C 4.715034 4.488182 5.813252 4.521062 4.971904 28 C 6.062254 5.858671 7.159473 5.764549 6.312222 29 C 6.725670 6.493277 7.799697 6.254909 7.332033 30 C 6.267649 5.990017 7.283273 5.678309 7.267004 31 C 4.972756 4.651764 5.963154 4.403116 6.142925 32 C 4.039578 3.724505 5.106137 3.683553 4.885855 33 H 3.041217 2.646879 4.087099 2.787975 4.073048 34 H 4.909565 4.555272 5.785393 4.251310 6.401325 35 H 7.080111 6.798445 8.046046 6.407995 8.240880 36 H 7.797766 7.581755 8.871863 7.307540 8.345413 37 H 6.784033 6.620292 7.876233 6.570038 6.730516 38 H 6.162528 6.248595 7.171660 6.114583 5.568228 39 H 4.833538 5.164269 5.773947 4.730587 4.346836 26 27 28 29 30 26 H 0.000000 27 C 5.058390 0.000000 28 C 6.285715 1.400350 0.000000 29 C 7.178569 2.436813 1.392739 0.000000 30 C 7.060263 2.826071 2.416147 1.393896 0.000000 31 C 5.997553 2.436368 2.772517 2.402178 1.392626 32 C 4.899399 1.399539 2.393334 2.774027 2.417162 33 H 4.200436 2.167867 3.393006 3.861998 3.387717 34 H 6.219161 3.417441 3.862593 3.393666 2.155760 35 H 7.966854 3.916214 3.406272 2.161323 1.090144 36 H 8.156178 3.417232 2.151278 1.090006 2.158129 37 H 6.745957 2.165906 1.090055 2.135797 3.390652 38 H 5.487054 2.744380 2.713843 3.988456 4.982756 39 H 3.893293 2.828637 3.387455 4.523978 5.117129 31 32 33 34 35 31 C 0.000000 32 C 1.394249 0.000000 33 H 2.132797 1.088553 0.000000 34 H 1.090131 2.153363 2.443115 0.000000 35 H 2.160276 3.407332 4.284818 2.490729 0.000000 36 H 3.394174 3.863956 4.951976 4.300449 2.493844 37 H 3.862179 3.391959 4.312970 4.952295 4.288510 38 H 5.000448 4.052885 4.598710 6.009739 5.980632 39 H 4.767836 3.705703 3.948264 5.596649 6.120940 36 37 38 39 36 H 0.000000 37 H 2.446043 0.000000 38 H 4.452179 2.184655 0.000000 39 H 5.220759 3.385582 1.754943 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.856255 -0.739873 -1.260427 2 6 0 0.136804 -0.386373 0.065790 3 6 0 0.858066 -1.188187 1.179425 4 6 0 2.377526 -0.978020 1.183761 5 7 0 2.969116 -1.306777 -0.112929 6 6 0 2.370846 -0.514165 -1.184406 7 1 0 2.822096 -0.816517 -2.140104 8 1 0 2.592955 0.567529 -1.057966 9 6 0 4.413362 -1.146324 -0.084771 10 1 0 4.845770 -1.793568 0.689320 11 1 0 4.842403 -1.450280 -1.048598 12 1 0 4.728998 -0.103075 0.121197 13 1 0 2.616922 0.062414 1.482037 14 1 0 2.821567 -1.631931 1.948088 15 1 0 0.671725 -2.257956 1.018870 16 1 0 0.442008 -0.940456 2.163520 17 6 0 0.282525 1.116238 0.373967 18 8 0 0.483860 1.588201 1.470493 19 8 0 0.146607 1.877236 -0.742169 20 6 0 0.248365 3.297462 -0.590648 21 6 0 -1.016457 3.933096 -0.024509 22 1 0 -1.201214 3.605219 1.003739 23 1 0 -0.921168 5.027342 -0.016913 24 1 0 -1.887155 3.672604 -0.639647 25 1 0 1.123321 3.539794 0.026697 26 1 0 0.436553 3.675967 -1.602468 27 6 0 -1.356507 -0.769509 0.013076 28 6 0 -1.731117 -2.080240 -0.307285 29 6 0 -3.069329 -2.463027 -0.356111 30 6 0 -4.074594 -1.537558 -0.080620 31 6 0 -3.721075 -0.230993 0.246975 32 6 0 -2.378963 0.143668 0.294859 33 1 0 -2.146721 1.172091 0.565703 34 1 0 -4.494719 0.503755 0.470595 35 1 0 -5.123134 -1.833580 -0.117362 36 1 0 -3.326368 -3.491742 -0.608676 37 1 0 -0.972398 -2.832407 -0.523641 38 1 0 0.699702 -1.803445 -1.481782 39 1 0 0.427067 -0.184987 -2.103144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349503 0.3462929 0.2412214 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1394.1391418749 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001975 0.000193 -0.005823 Ang= 0.70 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) = -789.448093621 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.002591110 -0.001978441 -0.006390977 2 6 0.003461682 -0.001500239 -0.001387997 3 6 0.004933988 -0.001349366 0.003758992 4 6 -0.000432079 0.001549671 0.002927597 5 7 0.001175196 -0.001045579 -0.001354609 6 6 -0.002114460 0.000605086 0.000079462 7 1 0.000899374 0.000400165 0.001463986 8 1 -0.000459764 -0.000880041 -0.000384205 9 6 0.002167428 -0.000405720 -0.001696106 10 1 -0.001336639 0.000339157 0.000371226 11 1 -0.000687675 0.000312738 0.001196060 12 1 0.000639340 -0.000237332 -0.000443857 13 1 -0.000175980 -0.001128086 0.000358998 14 1 -0.001237137 0.000032566 -0.001456414 15 1 -0.002450069 0.000565773 -0.000147856 16 1 -0.001311251 0.001980978 -0.001781871 17 6 -0.004402407 0.000063813 -0.003295150 18 8 0.001292750 0.000659177 0.002334986 19 8 0.003770907 -0.007512325 -0.000559564 20 6 -0.005256113 0.012050805 0.001439261 21 6 -0.000588747 -0.002214059 0.002046773 22 1 -0.000039199 0.000427331 -0.001374712 23 1 0.001220516 -0.000779712 -0.001501633 24 1 0.000649182 0.001084224 0.000080143 25 1 -0.000041762 -0.003029166 0.001049407 26 1 0.002098379 -0.002199090 0.000239822 27 6 -0.000468807 0.003701139 -0.000260860 28 6 0.004289676 -0.002839955 -0.004097685 29 6 0.000542711 -0.002870620 -0.000315016 30 6 -0.001879742 -0.002966074 0.001468693 31 6 -0.001987969 -0.001474053 0.002084868 32 6 -0.002612699 0.004135053 0.002678065 33 1 0.001651544 -0.001721945 -0.001368368 34 1 0.001678150 0.000266172 -0.001436392 35 1 0.000991432 0.001896756 -0.000884272 36 1 -0.000527712 0.001973038 0.000467202 37 1 -0.001932392 0.001120980 0.001496808 38 1 -0.000202870 0.000756763 0.002604948 39 1 0.001274330 0.002210419 0.001990248 ------------------------------------------------------------------- Cartesian Forces: Max 0.012050805 RMS 0.002366455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005894796 RMS 0.000983441 Search for a local minimum. Step number 2 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-02 DEPred=-2.55D-02 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5456D-01 Trust test= 9.43D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00295 0.00308 0.00483 0.00519 Eigenvalues --- 0.00719 0.00943 0.01058 0.01493 0.01748 Eigenvalues --- 0.02088 0.02152 0.02168 0.02785 0.02809 Eigenvalues --- 0.02815 0.02841 0.02860 0.02869 0.02873 Eigenvalues --- 0.02881 0.03440 0.03977 0.04176 0.04680 Eigenvalues --- 0.04877 0.04960 0.05069 0.05466 0.05552 Eigenvalues --- 0.05608 0.05647 0.05787 0.05814 0.07147 Eigenvalues --- 0.07190 0.07468 0.07547 0.08262 0.08344 Eigenvalues --- 0.08912 0.09202 0.09276 0.09461 0.11875 Eigenvalues --- 0.12538 0.13396 0.14037 0.15312 0.15328 Eigenvalues --- 0.15944 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.17914 0.19329 0.21997 0.22000 Eigenvalues --- 0.22122 0.23466 0.24978 0.24998 0.25000 Eigenvalues --- 0.25045 0.26932 0.27224 0.27360 0.28634 Eigenvalues --- 0.28728 0.28922 0.29000 0.31671 0.31817 Eigenvalues --- 0.31870 0.31892 0.31924 0.31976 0.32016 Eigenvalues --- 0.32053 0.32077 0.32092 0.32110 0.32125 Eigenvalues --- 0.32135 0.32142 0.32171 0.32230 0.33093 Eigenvalues --- 0.33216 0.33246 0.33470 0.33578 0.35599 Eigenvalues --- 0.36286 0.37404 0.42853 0.50185 0.50433 Eigenvalues --- 0.51803 0.55662 0.56569 0.57089 0.59646 Eigenvalues --- 0.99612 RFO step: Lambda=-2.15757276D-03 EMin= 2.67373564D-03 Quartic linear search produced a step of 0.08542. Iteration 1 RMS(Cart)= 0.09059467 RMS(Int)= 0.00238035 Iteration 2 RMS(Cart)= 0.00376311 RMS(Int)= 0.00011532 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00011527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92842 0.00069 0.00052 0.00578 0.00615 2.93457 R2 2.89733 -0.00078 -0.00075 -0.00210 -0.00287 2.89446 R3 2.07413 -0.00159 -0.00265 -0.00287 -0.00552 2.06861 R4 2.07205 -0.00185 -0.00312 -0.00334 -0.00646 2.06559 R5 2.92957 0.00037 0.00055 0.00417 0.00457 2.93414 R6 2.91168 -0.00048 0.00050 -0.00225 -0.00175 2.90993 R7 2.91505 -0.00093 0.00112 -0.00449 -0.00337 2.91168 R8 2.89871 -0.00079 -0.00087 -0.00250 -0.00334 2.89537 R9 2.07432 -0.00147 -0.00279 -0.00238 -0.00516 2.06916 R10 2.07261 -0.00176 -0.00316 -0.00303 -0.00619 2.06642 R11 2.76408 0.00185 0.00098 0.00162 0.00275 2.76684 R12 2.09477 -0.00082 -0.00107 -0.00176 -0.00284 2.09193 R13 2.07781 -0.00158 -0.00278 -0.00277 -0.00555 2.07226 R14 2.76070 0.00138 0.00064 0.00087 0.00166 2.76236 R15 2.74654 0.00068 -0.00051 0.00243 0.00192 2.74845 R16 2.07733 -0.00150 -0.00283 -0.00246 -0.00529 2.07204 R17 2.10039 -0.00067 -0.00066 -0.00166 -0.00232 2.09807 R18 2.07450 -0.00120 -0.00271 -0.00152 -0.00423 2.07027 R19 2.07477 -0.00120 -0.00267 -0.00157 -0.00424 2.07053 R20 2.09616 -0.00052 -0.00090 -0.00092 -0.00182 2.09434 R21 2.28778 0.00260 -0.00003 0.00284 0.00282 2.29060 R22 2.56568 -0.00273 -0.00121 -0.00455 -0.00577 2.55992 R23 2.70591 0.00589 0.00270 0.01222 0.01492 2.72083 R24 2.88102 -0.00109 -0.00162 -0.00255 -0.00417 2.87685 R25 2.07473 -0.00214 -0.00320 -0.00430 -0.00750 2.06723 R26 2.07221 -0.00190 -0.00337 -0.00333 -0.00670 2.06551 R27 2.06917 -0.00123 -0.00301 -0.00133 -0.00434 2.06483 R28 2.07570 -0.00160 -0.00260 -0.00296 -0.00556 2.07014 R29 2.07385 -0.00124 -0.00274 -0.00164 -0.00438 2.06947 R30 2.64628 0.00303 0.00839 -0.00173 0.00666 2.65294 R31 2.64475 0.00172 0.00833 -0.00426 0.00408 2.64882 R32 2.63189 0.00158 0.00819 -0.00455 0.00364 2.63554 R33 2.05990 -0.00255 -0.00186 -0.00647 -0.00833 2.05158 R34 2.63408 0.00159 0.00872 -0.00519 0.00353 2.63761 R35 2.05981 -0.00208 -0.00229 -0.00464 -0.00692 2.05289 R36 2.63168 0.00130 0.00843 -0.00548 0.00295 2.63463 R37 2.06007 -0.00231 -0.00222 -0.00545 -0.00767 2.05241 R38 2.63475 0.00204 0.00830 -0.00382 0.00448 2.63923 R39 2.06005 -0.00218 -0.00229 -0.00494 -0.00724 2.05281 R40 2.05707 -0.00251 -0.00197 -0.00624 -0.00820 2.04886 A1 1.96342 -0.00029 0.00056 0.00414 0.00399 1.96742 A2 1.90437 -0.00146 -0.00241 -0.01460 -0.01684 1.88753 A3 1.93969 -0.00008 0.00003 -0.01032 -0.01006 1.92963 A4 1.86874 0.00103 0.00078 0.00955 0.01050 1.87924 A5 1.92867 -0.00011 -0.00041 -0.00581 -0.00595 1.92272 A6 1.85412 0.00100 0.00147 0.01845 0.01975 1.87387 A7 1.85542 0.00088 0.00005 0.02909 0.02868 1.88410 A8 1.92808 -0.00001 0.00055 -0.00081 -0.00035 1.92772 A9 1.94286 -0.00018 0.00008 -0.00718 -0.00697 1.93588 A10 1.89306 -0.00014 0.00045 -0.00135 -0.00096 1.89210 A11 1.92461 -0.00006 0.00065 -0.00572 -0.00490 1.91971 A12 1.91836 -0.00045 -0.00168 -0.01268 -0.01455 1.90381 A13 1.97363 -0.00042 0.00067 0.00231 0.00231 1.97594 A14 1.89653 -0.00131 -0.00237 -0.01196 -0.01420 1.88233 A15 1.92969 -0.00004 0.00016 -0.01030 -0.00994 1.91975 A16 1.87769 0.00117 0.00087 0.01277 0.01381 1.89150 A17 1.92014 -0.00009 -0.00053 -0.00661 -0.00693 1.91322 A18 1.86186 0.00079 0.00123 0.01522 0.01630 1.87815 A19 1.94694 0.00017 -0.00059 -0.00007 -0.00103 1.94591 A20 1.92121 -0.00048 -0.00055 -0.00117 -0.00164 1.91957 A21 1.89707 0.00025 0.00048 -0.00006 0.00050 1.89757 A22 1.94138 0.00053 0.00184 0.00624 0.00816 1.94954 A23 1.89573 -0.00074 -0.00107 -0.00913 -0.01007 1.88566 A24 1.85869 0.00026 -0.00012 0.00413 0.00398 1.86267 A25 1.94188 -0.00046 0.00004 -0.00614 -0.00625 1.93563 A26 1.93897 0.00027 -0.00008 0.00435 0.00438 1.94336 A27 1.94041 0.00031 0.00009 0.00475 0.00491 1.94532 A28 1.94019 0.00016 -0.00039 0.00107 0.00031 1.94049 A29 1.89855 0.00042 0.00063 0.00128 0.00205 1.90060 A30 1.92444 -0.00040 -0.00029 -0.00056 -0.00081 1.92363 A31 1.89685 -0.00063 -0.00104 -0.00783 -0.00873 1.88812 A32 1.94201 0.00047 0.00151 0.00637 0.00798 1.94998 A33 1.85933 -0.00003 -0.00045 -0.00064 -0.00112 1.85821 A34 1.91770 -0.00041 -0.00102 -0.00135 -0.00237 1.91532 A35 1.91850 -0.00039 -0.00097 -0.00111 -0.00208 1.91643 A36 1.97163 0.00087 0.00214 0.00278 0.00493 1.97656 A37 1.87745 0.00076 0.00099 0.00634 0.00733 1.88478 A38 1.88757 -0.00043 -0.00064 -0.00347 -0.00411 1.88346 A39 1.88829 -0.00039 -0.00053 -0.00300 -0.00352 1.88477 A40 2.18593 -0.00086 0.00103 -0.00461 -0.00362 2.18232 A41 1.95274 -0.00021 0.00032 -0.00116 -0.00089 1.95185 A42 2.14448 0.00107 -0.00135 0.00591 0.00451 2.14899 A43 2.05085 -0.00166 -0.00012 -0.00701 -0.00714 2.04372 A44 1.97563 -0.00045 0.00276 -0.00960 -0.00684 1.96879 A45 1.91246 -0.00038 -0.00055 -0.01044 -0.01103 1.90143 A46 1.83062 -0.00135 -0.00276 -0.01330 -0.01602 1.81460 A47 1.93942 -0.00009 -0.00121 0.00173 0.00037 1.93979 A48 1.91889 0.00153 0.00063 0.01472 0.01527 1.93416 A49 1.88166 0.00075 0.00100 0.01765 0.01847 1.90013 A50 1.94320 -0.00070 -0.00106 -0.00293 -0.00402 1.93919 A51 1.92404 -0.00183 -0.00035 -0.01361 -0.01399 1.91004 A52 1.92955 0.00043 -0.00080 0.00449 0.00369 1.93324 A53 1.88226 0.00115 0.00085 0.00520 0.00599 1.88825 A54 1.89803 0.00048 0.00105 0.00540 0.00646 1.90448 A55 1.88511 0.00056 0.00042 0.00182 0.00224 1.88735 A56 2.09355 -0.00105 -0.00121 -0.00375 -0.00497 2.08857 A57 2.13921 0.00054 -0.00019 0.00213 0.00192 2.14113 A58 2.05032 0.00051 0.00140 0.00151 0.00290 2.05321 A59 2.12036 -0.00065 -0.00110 -0.00166 -0.00276 2.11760 A60 2.10027 -0.00055 -0.00059 -0.00396 -0.00456 2.09571 A61 2.06256 0.00120 0.00170 0.00563 0.00732 2.06988 A62 2.09849 0.00026 0.00034 0.00083 0.00117 2.09966 A63 2.08759 -0.00037 -0.00076 -0.00148 -0.00224 2.08535 A64 2.09710 0.00011 0.00042 0.00065 0.00108 2.09817 A65 2.07868 0.00010 0.00011 -0.00019 -0.00008 2.07860 A66 2.10217 -0.00007 0.00003 -0.00012 -0.00009 2.10208 A67 2.10233 -0.00003 -0.00013 0.00030 0.00017 2.10250 A68 2.09966 0.00045 0.00006 0.00177 0.00183 2.10149 A69 2.09491 0.00025 0.00068 0.00163 0.00231 2.09722 A70 2.08861 -0.00070 -0.00074 -0.00340 -0.00414 2.08447 A71 2.11882 -0.00067 -0.00079 -0.00227 -0.00307 2.11575 A72 2.10676 -0.00081 -0.00096 -0.00528 -0.00625 2.10052 A73 2.05759 0.00148 0.00175 0.00752 0.00926 2.06685 D1 -0.93506 0.00018 0.00117 0.05598 0.05728 -0.87778 D2 1.11536 0.00052 0.00201 0.07062 0.07273 1.18810 D3 -3.03140 -0.00019 0.00030 0.04891 0.04931 -2.98209 D4 1.13613 0.00033 0.00091 0.06082 0.06169 1.19782 D5 -3.09663 0.00066 0.00175 0.07546 0.07714 -3.01950 D6 -0.96021 -0.00005 0.00004 0.05375 0.05372 -0.90650 D7 -3.10820 0.00062 0.00126 0.06844 0.06980 -3.03840 D8 -1.05777 0.00095 0.00210 0.08307 0.08525 -0.97253 D9 1.07865 0.00024 0.00039 0.06137 0.06182 1.14047 D10 1.01862 -0.00024 -0.00026 -0.02352 -0.02389 0.99473 D11 3.10660 -0.00065 -0.00138 -0.03171 -0.03317 3.07343 D12 -1.14362 -0.00067 -0.00171 -0.03206 -0.03378 -1.17741 D13 -1.07334 0.00106 0.00186 -0.01421 -0.01234 -1.08568 D14 1.01463 0.00065 0.00074 -0.02241 -0.02162 0.99302 D15 3.04760 0.00063 0.00041 -0.02275 -0.02223 3.02537 D16 -3.08537 -0.00066 -0.00011 -0.03843 -0.03864 -3.12401 D17 -0.99739 -0.00106 -0.00123 -0.04662 -0.04792 -1.04531 D18 1.03557 -0.00108 -0.00156 -0.04697 -0.04853 0.98704 D19 0.91802 -0.00012 -0.00100 -0.05319 -0.05433 0.86369 D20 -1.16549 -0.00043 -0.00091 -0.06255 -0.06343 -1.22892 D21 3.07989 -0.00058 -0.00108 -0.06805 -0.06923 3.01066 D22 -1.15554 -0.00051 -0.00190 -0.06730 -0.06930 -1.22484 D23 3.04413 -0.00082 -0.00180 -0.07666 -0.07839 2.96574 D24 1.00632 -0.00097 -0.00198 -0.08216 -0.08420 0.92213 D25 3.02615 0.00016 -0.00051 -0.04746 -0.04805 2.97810 D26 0.94263 -0.00015 -0.00042 -0.05682 -0.05715 0.88549 D27 -1.09517 -0.00030 -0.00059 -0.06232 -0.06295 -1.15812 D28 -2.44129 -0.00062 -0.00070 -0.05183 -0.05229 -2.49358 D29 0.70950 -0.00077 -0.00086 -0.06851 -0.06912 0.64038 D30 -0.41419 0.00035 -0.00009 -0.01806 -0.01841 -0.43260 D31 2.73660 0.00020 -0.00025 -0.03475 -0.03524 2.70136 D32 1.69118 -0.00008 -0.00002 -0.03353 -0.03355 1.65763 D33 -1.44121 -0.00023 -0.00018 -0.05022 -0.05038 -1.49159 D34 0.95442 0.00013 -0.00037 -0.06729 -0.06787 0.88656 D35 -2.20412 -0.00002 -0.00051 -0.07587 -0.07657 -2.28068 D36 -1.10052 -0.00081 -0.00089 -0.09529 -0.09599 -1.19651 D37 2.02412 -0.00096 -0.00103 -0.10386 -0.10469 1.91943 D38 3.09644 -0.00031 -0.00080 -0.08205 -0.08284 3.01360 D39 -0.06210 -0.00047 -0.00094 -0.09063 -0.09154 -0.15364 D40 -0.98028 0.00003 0.00016 0.01720 0.01748 -0.96280 D41 1.18360 0.00049 0.00171 0.02433 0.02607 1.20968 D42 -3.07005 0.00068 0.00154 0.02860 0.03023 -3.03982 D43 1.11406 -0.00107 -0.00180 0.01231 0.01051 1.12457 D44 -3.00525 -0.00062 -0.00025 0.01944 0.01910 -2.98615 D45 -0.97572 -0.00043 -0.00042 0.02372 0.02326 -0.95246 D46 3.13582 0.00046 -0.00014 0.03404 0.03400 -3.11337 D47 -0.98349 0.00091 0.00141 0.04117 0.04259 -0.94090 D48 1.04604 0.00111 0.00124 0.04544 0.04675 1.09279 D49 1.00236 0.00024 0.00078 0.03057 0.03127 1.03363 D50 -3.10888 0.00051 0.00086 0.03545 0.03627 -3.07261 D51 -1.15010 0.00036 0.00057 0.02760 0.02818 -1.12192 D52 1.02184 0.00063 0.00066 0.03248 0.03318 1.05503 D53 3.09293 0.00018 0.00030 0.02453 0.02480 3.11774 D54 -1.01831 0.00045 0.00039 0.02941 0.02981 -0.98850 D55 -1.02192 -0.00010 -0.00079 -0.02761 -0.02827 -1.05019 D56 -3.11091 -0.00032 -0.00066 -0.02484 -0.02543 -3.13634 D57 1.13030 -0.00017 -0.00036 -0.02297 -0.02331 1.10699 D58 3.09013 -0.00035 -0.00078 -0.03226 -0.03297 3.05716 D59 1.00115 -0.00057 -0.00065 -0.02949 -0.03013 0.97102 D60 -1.04083 -0.00042 -0.00036 -0.02762 -0.02801 -1.06885 D61 1.02475 -0.00015 -0.00003 -0.00221 -0.00222 1.02252 D62 3.08761 0.00030 -0.00004 0.00406 0.00405 3.09166 D63 -1.08467 0.00011 0.00006 0.00131 0.00139 -1.08327 D64 -3.08567 -0.00032 0.00003 -0.00350 -0.00350 -3.08917 D65 -1.02280 0.00014 0.00002 0.00277 0.00277 -1.02003 D66 1.08811 -0.00006 0.00012 0.00002 0.00012 1.08822 D67 3.13156 0.00036 -0.00002 0.02181 0.02182 -3.12980 D68 -0.00108 0.00023 -0.00019 0.00565 0.00542 0.00434 D69 -1.36020 -0.00047 -0.00215 -0.05364 -0.05582 -1.41602 D70 0.81521 -0.00120 -0.00215 -0.06637 -0.06849 0.74671 D71 2.83101 -0.00121 -0.00272 -0.05769 -0.06042 2.77059 D72 1.14590 0.00027 0.00061 0.00976 0.01038 1.15628 D73 -3.04902 0.00005 0.00076 0.00540 0.00619 -3.04282 D74 -0.96593 -0.00015 0.00054 0.00183 0.00239 -0.96354 D75 -1.01481 0.00117 0.00019 0.02944 0.02966 -0.98515 D76 1.07346 0.00095 0.00034 0.02508 0.02547 1.09893 D77 -3.12664 0.00075 0.00012 0.02150 0.02167 -3.10497 D78 -3.09655 -0.00068 -0.00071 -0.00314 -0.00393 -3.10048 D79 -1.00828 -0.00091 -0.00057 -0.00750 -0.00812 -1.01640 D80 1.07481 -0.00111 -0.00078 -0.01107 -0.01192 1.06289 D81 3.13475 -0.00014 -0.00025 -0.00678 -0.00701 3.12774 D82 -0.00383 -0.00020 -0.00035 -0.00873 -0.00906 -0.01289 D83 0.00926 0.00000 -0.00010 0.00135 0.00126 0.01051 D84 -3.12932 -0.00005 -0.00020 -0.00060 -0.00080 -3.13012 D85 -3.13536 0.00022 0.00040 0.00910 0.00951 -3.12585 D86 -0.00068 0.00005 0.00008 0.00325 0.00338 0.00270 D87 -0.01032 0.00006 0.00024 0.00067 0.00090 -0.00941 D88 3.12436 -0.00011 -0.00008 -0.00517 -0.00523 3.11913 D89 -0.00247 -0.00002 0.00000 -0.00117 -0.00117 -0.00364 D90 -3.14137 -0.00005 -0.00007 -0.00221 -0.00228 3.13953 D91 3.13617 0.00003 0.00009 0.00073 0.00083 3.13700 D92 -0.00273 0.00000 0.00002 -0.00031 -0.00028 -0.00302 D93 -0.00356 -0.00002 -0.00001 -0.00104 -0.00105 -0.00461 D94 -3.14107 -0.00002 -0.00005 -0.00064 -0.00069 3.14143 D95 3.13533 0.00001 0.00006 0.00001 0.00007 3.13540 D96 -0.00218 0.00001 0.00002 0.00040 0.00043 -0.00175 D97 0.00251 0.00008 0.00014 0.00303 0.00318 0.00569 D98 -3.13570 0.00004 0.00003 0.00185 0.00189 -3.13381 D99 3.14002 0.00008 0.00018 0.00263 0.00282 -3.14035 D100 0.00181 0.00004 0.00006 0.00146 0.00153 0.00334 D101 0.00461 -0.00010 -0.00027 -0.00289 -0.00316 0.00146 D102 -3.13026 0.00007 0.00004 0.00284 0.00292 -3.12734 D103 -3.14035 -0.00006 -0.00015 -0.00171 -0.00187 3.14097 D104 0.00797 0.00012 0.00016 0.00402 0.00421 0.01217 Item Value Threshold Converged? Maximum Force 0.005895 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.328025 0.001800 NO RMS Displacement 0.090802 0.001200 NO Predicted change in Energy=-1.251701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018467 0.067177 0.008031 2 6 0 0.009350 0.049490 1.560588 3 6 0 1.494461 0.075122 2.012922 4 6 0 2.316020 1.171151 1.326421 5 7 0 2.235271 1.068163 -0.131866 6 6 0 0.850521 1.179481 -0.586693 7 1 0 0.841241 1.091371 -1.679583 8 1 0 0.418008 2.173629 -0.347411 9 6 0 3.088881 2.051260 -0.780099 10 1 0 4.126865 1.908399 -0.460117 11 1 0 3.048545 1.918782 -1.866990 12 1 0 2.802721 3.097365 -0.551938 13 1 0 1.992329 2.167206 1.684962 14 1 0 3.367219 1.057398 1.617211 15 1 0 1.937639 -0.894931 1.764910 16 1 0 1.552760 0.197773 3.097959 17 6 0 -0.692691 1.298158 2.125536 18 8 0 -0.339311 1.909194 3.110942 19 8 0 -1.766527 1.653062 1.379885 20 6 0 -2.499993 2.818784 1.799582 21 6 0 -3.477394 2.525788 2.929377 22 1 0 -2.949035 2.249493 3.845020 23 1 0 -4.074642 3.420589 3.135962 24 1 0 -4.160789 1.716451 2.651478 25 1 0 -1.790553 3.601190 2.084583 26 1 0 -3.031478 3.134771 0.898265 27 6 0 -0.686646 -1.211048 2.108936 28 6 0 -0.324820 -2.474680 1.615796 29 6 0 -0.920496 -3.639480 2.099017 30 6 0 -1.895081 -3.570765 3.095820 31 6 0 -2.258901 -2.324291 3.603458 32 6 0 -1.660649 -1.160374 3.115664 33 1 0 -1.958055 -0.209273 3.542832 34 1 0 -3.010247 -2.251235 4.384607 35 1 0 -2.360537 -4.476400 3.473658 36 1 0 -0.619029 -4.601592 1.694546 37 1 0 0.433196 -2.560622 0.843362 38 1 0 0.374513 -0.889380 -0.350930 39 1 0 -1.045155 0.155521 -0.356521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552907 0.000000 3 C 2.511693 1.552681 0.000000 4 C 2.899438 2.575594 1.532163 0.000000 5 N 2.469996 2.976041 2.476902 1.464148 0.000000 6 C 1.531684 2.568125 2.896941 2.409930 1.461777 7 H 2.153163 3.503751 3.885106 3.349239 2.083095 8 H 2.180365 2.884342 3.336713 2.721972 2.137980 9 C 3.770060 4.355389 3.774687 2.410256 1.454420 10 H 4.559939 4.949013 4.050479 2.648474 2.095680 11 H 4.043601 4.947651 4.568148 3.360568 2.096574 12 H 4.177883 4.642761 4.174207 2.734120 2.148516 13 H 3.356415 2.903859 2.175373 1.107002 2.137237 14 H 3.877224 3.506333 2.151435 1.096593 2.083433 15 H 2.799755 2.156845 1.094951 2.145726 2.745921 16 H 3.468929 2.183486 1.093503 2.160643 3.413967 17 C 2.540417 1.539870 2.508413 3.115615 3.704284 18 O 3.622709 2.446152 2.816415 3.283293 4.225116 19 O 2.729968 2.399549 3.677591 4.111240 4.317624 20 C 4.115697 3.744718 4.850656 5.112002 5.405357 21 C 5.152009 4.490325 5.618274 6.161831 6.643073 22 H 5.298416 4.337129 5.275333 5.935232 6.639894 23 H 6.122244 5.524953 6.593048 7.012487 7.485159 24 H 5.183314 4.621565 5.923139 6.633415 7.005488 25 H 4.465602 4.016067 4.819711 4.831547 5.247488 26 H 4.391000 4.382267 5.575665 5.712693 5.750711 27 C 2.548357 1.540796 2.533906 3.911932 4.330542 28 C 3.023210 2.546792 3.157369 4.511081 4.707454 29 C 4.350309 3.842267 4.431444 5.849283 6.090780 30 C 5.127450 4.369215 5.094522 6.584065 6.999815 31 C 4.864746 3.866925 4.730192 6.191358 6.757142 32 C 3.723040 2.582814 3.563315 4.944826 5.539948 33 H 4.041440 2.804805 3.787001 5.008569 5.720072 34 H 5.786208 4.731425 5.597251 7.030957 7.676743 35 H 6.175755 5.455262 6.140938 7.640396 8.053784 36 H 5.000242 4.695250 5.141970 6.486493 6.605220 37 H 2.794120 2.739844 3.072670 4.207672 4.167328 38 H 1.094664 2.160723 2.787892 3.290706 2.709683 39 H 1.093064 2.190554 3.474244 3.893751 3.412415 6 7 8 9 10 6 C 0.000000 7 H 1.096475 0.000000 8 H 1.110250 1.767793 0.000000 9 C 2.409909 2.604294 2.708461 0.000000 10 H 3.358835 3.598605 3.720037 1.095540 0.000000 11 H 2.648969 2.364724 3.048573 1.095678 1.772618 12 H 2.736891 3.023739 2.565536 1.108278 1.781973 13 H 2.727590 3.715184 2.570811 2.700444 3.037201 14 H 3.347517 4.153380 3.715314 2.610044 2.369928 15 H 3.318893 4.124563 4.023337 4.059861 4.195488 16 H 3.877313 4.912197 4.130647 4.564473 4.712978 17 C 3.122783 4.107875 2.848783 4.828060 5.503283 18 O 3.952302 5.001167 3.550164 5.187763 5.718321 19 O 3.307665 4.059100 2.833149 5.329079 6.179229 20 C 4.428043 5.123709 3.679746 6.203174 7.060474 21 C 5.736387 6.476934 5.102500 7.556544 8.348329 22 H 5.934782 6.799168 5.377658 7.608381 8.289688 23 H 6.567949 7.265028 5.820025 8.278083 9.082027 24 H 5.990603 6.645985 5.492516 8.027798 8.854608 25 H 4.469414 5.233973 3.581936 5.866648 6.660096 26 H 4.593275 5.081214 3.791366 6.438144 7.388577 27 C 3.917133 4.689184 4.325499 5.765742 6.284972 28 C 4.425525 4.993589 5.100270 6.154494 6.583183 29 C 5.794128 6.305750 6.447390 7.533189 7.924897 30 C 6.607879 7.213005 7.085498 8.453981 8.884242 31 C 6.285084 7.013426 6.557933 8.182896 8.672158 32 C 5.048599 5.858686 5.237297 6.931782 7.463170 33 H 5.183600 6.066411 5.143723 7.019210 7.585143 34 H 7.168624 7.923470 7.329690 9.076619 9.576653 35 H 7.667225 8.234522 8.157437 9.507942 9.915979 36 H 6.386270 6.776943 7.151829 8.008303 8.339429 37 H 4.025865 4.457443 4.881732 5.563968 5.942592 38 H 2.135967 2.430335 3.063320 4.024841 4.681841 39 H 2.166809 2.486925 2.492727 4.567658 5.461969 11 12 13 14 15 11 H 0.000000 12 H 1.782933 0.000000 13 H 3.713983 2.554536 0.000000 14 H 3.603220 3.030731 1.768215 0.000000 15 H 4.726710 4.696230 3.063669 2.424273 0.000000 16 H 5.463512 4.826156 2.463422 2.494760 1.766113 17 C 5.506568 4.756460 2.856341 4.098686 3.443592 18 O 6.021418 4.969991 2.745275 4.085971 3.854792 19 O 5.813581 5.166815 3.806103 5.173634 4.512357 20 C 6.711187 5.807412 4.540777 6.128615 5.786663 21 C 8.121667 7.203201 5.620945 7.122266 6.509984 22 H 8.288993 7.289364 5.393487 6.802888 6.172022 23 H 8.833162 7.810454 6.362744 7.954406 7.526687 24 H 8.510699 7.788406 6.244854 7.627252 6.692993 25 H 6.470108 5.320080 4.065244 5.769916 5.849506 26 H 6.789105 6.011853 5.176265 6.765773 6.456137 27 C 6.289314 6.149663 4.332351 4.671345 2.665550 28 C 6.543080 6.747463 5.188551 5.109474 2.763433 29 C 7.897897 8.140945 6.509500 6.377875 3.976571 30 C 8.899665 8.935292 7.072962 7.162260 4.860160 31 C 8.723443 8.501863 6.475116 6.858150 4.799404 32 C 7.515621 7.176442 5.144313 5.695905 3.852620 33 H 7.672081 7.096899 4.970399 5.802672 4.336769 34 H 9.653003 9.314912 7.199755 7.699195 5.760551 35 H 9.933733 10.011322 8.141522 8.177805 5.849877 36 H 8.285585 8.719461 7.255061 6.922451 4.503426 37 H 5.852445 6.290813 5.048915 4.722012 2.426341 38 H 4.163491 4.672337 4.013092 4.076740 2.630622 39 H 4.706271 4.847554 4.176223 4.917117 3.808015 16 17 18 19 20 16 H 0.000000 17 C 2.683003 0.000000 18 O 2.551287 1.212133 0.000000 19 O 4.010899 1.354650 2.258120 0.000000 20 C 4.998029 2.384301 2.686180 1.439801 0.000000 21 C 5.545316 3.147667 3.203235 2.467720 1.522365 22 H 5.003380 2.992115 2.732276 2.798383 2.170149 23 H 6.485032 4.118649 4.029595 3.396374 2.151185 24 H 5.928775 3.532604 3.853823 2.711726 2.167743 25 H 4.877287 2.551654 2.454051 2.071806 1.093933 26 H 5.871955 3.217028 3.694014 2.006868 1.093022 27 C 2.824516 2.509269 3.295538 3.146552 4.429839 28 C 3.586659 3.824849 4.631848 4.378633 5.725898 29 C 4.673264 4.942961 5.670057 5.407765 6.655347 30 C 5.107788 5.108190 5.696543 5.499939 6.547709 31 C 4.598380 4.214191 4.674376 4.583235 5.455576 32 C 3.488679 2.821645 3.341886 3.307501 4.274374 33 H 3.562221 2.425329 2.700881 2.860649 3.535781 34 H 5.336116 4.803401 5.105418 5.081214 5.713826 35 H 6.107614 6.159924 6.707662 6.504387 7.486100 36 H 5.451619 5.915930 6.668940 6.366825 7.655785 37 H 3.734351 4.219215 5.071286 4.783490 6.201288 38 H 3.803289 3.472338 4.508450 3.747504 5.161199 39 H 4.322543 2.755078 3.949289 2.403771 3.722675 21 22 23 24 25 21 C 0.000000 22 H 1.092660 0.000000 23 H 1.095469 1.772349 0.000000 24 H 1.095117 1.782421 1.773763 0.000000 25 H 2.171543 2.503659 2.520928 3.080849 0.000000 26 H 2.166822 3.077967 2.485392 2.522049 1.778986 27 C 4.735540 4.484166 5.829697 4.575399 4.937291 28 C 6.055484 5.845832 7.150263 5.775195 6.267721 29 C 6.725901 6.468655 7.801825 6.284163 7.292771 30 C 6.300744 5.962175 7.323328 5.769362 7.243651 31 C 5.046025 4.631861 6.043104 4.566294 6.134954 32 C 4.113764 3.717404 5.178127 3.839569 4.873654 33 H 3.188303 2.668125 4.221538 3.058589 4.083403 34 H 5.015563 4.533371 5.904375 4.479958 6.405361 35 H 7.111558 6.761796 8.087932 6.501407 8.215953 36 H 7.777828 7.549228 8.852928 7.305988 8.295194 37 H 6.746535 6.602019 7.832721 6.532024 6.667355 38 H 6.104177 6.205199 7.108392 6.031068 5.548374 39 H 4.725577 5.065810 5.660027 4.603449 4.288035 26 27 28 29 30 26 H 0.000000 27 C 5.084300 0.000000 28 C 6.269512 1.403876 0.000000 29 C 7.196424 2.439685 1.394666 0.000000 30 C 7.147368 2.828872 2.420246 1.395762 0.000000 31 C 6.141359 2.438215 2.777424 2.405077 1.394188 32 C 5.024371 1.401696 2.400301 2.779814 2.421846 33 H 4.396431 2.162428 3.393080 3.863606 3.391669 34 H 6.415925 3.414643 3.863646 3.393848 2.155395 35 H 8.063048 3.914959 3.406271 2.159581 1.086087 36 H 8.142806 3.416442 2.148609 1.086342 2.157424 37 H 6.666670 2.162654 1.085647 2.138478 3.393351 38 H 5.418031 2.698234 2.621117 3.904144 4.921480 39 H 3.794193 2.841569 3.365541 4.521862 5.150363 31 32 33 34 35 31 C 0.000000 32 C 1.396621 0.000000 33 H 2.137167 1.084212 0.000000 34 H 1.086302 2.149792 2.446488 0.000000 35 H 2.158415 3.407937 4.286625 2.490645 0.000000 36 H 3.393999 3.866074 4.949911 4.298666 2.492741 37 H 3.862819 3.392380 4.305121 4.949085 4.288777 38 H 4.962965 4.028970 4.589641 5.978007 5.913940 39 H 4.827429 3.763839 4.021369 5.668541 6.152657 36 37 38 39 36 H 0.000000 37 H 2.448929 0.000000 38 H 4.353346 2.054951 0.000000 39 H 5.197940 3.317027 1.762755 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.879161 -0.670462 -1.256736 2 6 0 0.152215 -0.355993 0.078996 3 6 0 0.881643 -1.125282 1.213433 4 6 0 2.400772 -0.926454 1.198037 5 7 0 2.975058 -1.281138 -0.101240 6 6 0 2.394678 -0.467140 -1.167709 7 1 0 2.850253 -0.772046 -2.117309 8 1 0 2.630253 0.609943 -1.037125 9 6 0 4.425850 -1.179901 -0.084209 10 1 0 4.833814 -1.840430 0.688756 11 1 0 4.831597 -1.499014 -1.050670 12 1 0 4.790372 -0.152964 0.117791 13 1 0 2.649140 0.113402 1.485207 14 1 0 2.848885 -1.578983 1.956929 15 1 0 0.671842 -2.192151 1.084228 16 1 0 0.481871 -0.824900 2.185905 17 6 0 0.224084 1.150657 0.388900 18 8 0 0.359477 1.627960 1.494847 19 8 0 0.126734 1.901289 -0.734554 20 6 0 0.195977 3.330688 -0.576276 21 6 0 -1.130136 3.941493 -0.145073 22 1 0 -1.404693 3.615782 0.861126 23 1 0 -1.043775 5.033538 -0.139338 24 1 0 -1.929113 3.666363 -0.841651 25 1 0 0.991102 3.571076 0.135538 26 1 0 0.486514 3.691992 -1.566097 27 6 0 -1.325640 -0.787274 0.015794 28 6 0 -1.653125 -2.085734 -0.405660 29 6 0 -2.978019 -2.517897 -0.460285 30 6 0 -4.014486 -1.660002 -0.088930 31 6 0 -3.705769 -0.370329 0.341417 32 6 0 -2.377658 0.058595 0.393305 33 1 0 -2.173265 1.063359 0.745713 34 1 0 -4.498314 0.309320 0.641417 35 1 0 -5.047048 -1.994149 -0.130744 36 1 0 -3.197448 -3.528525 -0.792884 37 1 0 -0.868551 -2.777359 -0.696741 38 1 0 0.698824 -1.721519 -1.503812 39 1 0 0.465377 -0.068543 -2.069918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5247170 0.3476143 0.2411731 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1392.4631855045 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.38D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000217 0.002475 -0.010495 Ang= -1.24 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) = -789.449217066 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.001108307 -0.001230803 -0.001252867 2 6 0.000114391 0.000841271 -0.000157747 3 6 0.001169958 -0.001087810 -0.000163039 4 6 -0.000054630 -0.000788622 0.000133041 5 7 -0.000559849 0.000695776 0.000498335 6 6 -0.000326678 -0.000261091 0.000068427 7 1 -0.000059745 0.000090288 -0.000408112 8 1 -0.000016347 -0.000058184 0.000448948 9 6 0.000299068 -0.000289839 -0.000194924 10 1 0.000138796 -0.000022916 0.000180545 11 1 -0.000173362 -0.000023215 -0.000160629 12 1 0.000004559 0.000122335 -0.000010362 13 1 -0.000710534 0.000403318 0.000037015 14 1 0.000272000 0.000247022 0.000178957 15 1 -0.000030327 -0.000295853 -0.000074813 16 1 -0.000887919 0.000298665 0.000043051 17 6 -0.000209516 0.001940286 -0.004917824 18 8 0.000012560 0.000261669 0.001881133 19 8 0.001504731 -0.004053000 0.001928680 20 6 -0.001978549 0.004708434 0.000488963 21 6 -0.000037640 -0.000859981 -0.000758665 22 1 0.000291774 0.000001781 0.000177552 23 1 -0.000218811 0.000398851 0.000138774 24 1 0.000119769 -0.000114665 0.000122749 25 1 0.000168111 -0.000587088 0.000543367 26 1 0.000063312 0.000045582 -0.000173082 27 6 -0.000575949 -0.000477631 0.000101162 28 6 -0.000581156 -0.001275600 0.000322635 29 6 0.000001020 0.000771615 0.000342609 30 6 0.000221988 0.000849989 -0.000061260 31 6 0.000497118 -0.000586598 -0.000627832 32 6 0.000260624 -0.000664915 0.000290229 33 1 0.000179785 0.000597878 0.000208276 34 1 -0.000326679 0.000092912 0.000278023 35 1 -0.000180464 -0.000302159 0.000109027 36 1 0.000098505 -0.000397892 -0.000139408 37 1 0.000184523 -0.000228110 0.000291002 38 1 0.000107238 0.001041451 -0.000440264 39 1 0.000110015 0.000196851 0.000728328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917824 RMS 0.000940416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003874254 RMS 0.000539675 Search for a local minimum. Step number 3 out of a maximum of 227 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 2 3 DE= -1.12D-03 DEPred=-1.25D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 8.4853D-01 1.2980D+00 Trust test= 8.98D-01 RLast= 4.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00304 0.00308 0.00508 0.00522 Eigenvalues --- 0.00870 0.00943 0.01086 0.01319 0.01747 Eigenvalues --- 0.01991 0.02161 0.02196 0.02788 0.02808 Eigenvalues --- 0.02818 0.02843 0.02860 0.02869 0.02873 Eigenvalues --- 0.02881 0.03379 0.04035 0.04203 0.04631 Eigenvalues --- 0.04821 0.04972 0.05021 0.05400 0.05482 Eigenvalues --- 0.05699 0.05773 0.05790 0.05942 0.07136 Eigenvalues --- 0.07230 0.07237 0.07548 0.08160 0.08341 Eigenvalues --- 0.08937 0.09160 0.09277 0.09507 0.11904 Eigenvalues --- 0.12567 0.13552 0.13958 0.15330 0.15351 Eigenvalues --- 0.15696 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16050 0.18002 0.19239 0.21981 0.22005 Eigenvalues --- 0.22164 0.23489 0.24744 0.24997 0.25018 Eigenvalues --- 0.25817 0.26910 0.27297 0.27389 0.28504 Eigenvalues --- 0.28761 0.28939 0.29266 0.31295 0.31821 Eigenvalues --- 0.31871 0.31894 0.31921 0.31967 0.32018 Eigenvalues --- 0.32064 0.32088 0.32092 0.32100 0.32125 Eigenvalues --- 0.32134 0.32141 0.32205 0.32393 0.33215 Eigenvalues --- 0.33244 0.33309 0.33445 0.33706 0.35600 Eigenvalues --- 0.36216 0.37397 0.41670 0.50189 0.50361 Eigenvalues --- 0.51588 0.55620 0.56570 0.57086 0.59594 Eigenvalues --- 0.99377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.76400969D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98093 0.01907 Iteration 1 RMS(Cart)= 0.07537518 RMS(Int)= 0.00100535 Iteration 2 RMS(Cart)= 0.00270435 RMS(Int)= 0.00036720 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00036720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93457 0.00063 -0.00012 0.00365 0.00355 2.93812 R2 2.89446 -0.00048 0.00005 -0.00277 -0.00271 2.89175 R3 2.06861 -0.00073 0.00011 -0.00486 -0.00476 2.06386 R4 2.06559 -0.00033 0.00012 -0.00411 -0.00399 2.06160 R5 2.93414 -0.00034 -0.00009 -0.00070 -0.00076 2.93338 R6 2.90993 0.00133 0.00003 0.00379 0.00383 2.91376 R7 2.91168 0.00182 0.00006 0.00474 0.00481 2.91649 R8 2.89537 -0.00041 0.00006 -0.00307 -0.00301 2.89236 R9 2.06916 0.00027 0.00010 -0.00168 -0.00158 2.06757 R10 2.06642 0.00003 0.00012 -0.00289 -0.00277 2.06365 R11 2.76684 -0.00012 -0.00005 0.00203 0.00196 2.76879 R12 2.09193 0.00058 0.00005 0.00044 0.00050 2.09243 R13 2.07226 0.00028 0.00011 -0.00180 -0.00170 2.07056 R14 2.76236 -0.00005 -0.00003 0.00184 0.00179 2.76414 R15 2.74845 0.00010 -0.00004 0.00108 0.00104 2.74950 R16 2.07204 0.00040 0.00010 -0.00133 -0.00122 2.07081 R17 2.09807 0.00005 0.00004 -0.00092 -0.00088 2.09719 R18 2.07027 0.00019 0.00008 -0.00150 -0.00142 2.06885 R19 2.07053 0.00017 0.00008 -0.00156 -0.00148 2.06905 R20 2.09434 0.00011 0.00003 -0.00053 -0.00049 2.09385 R21 2.29060 0.00166 -0.00005 0.00290 0.00284 2.29344 R22 2.55992 -0.00140 0.00011 -0.00531 -0.00520 2.55472 R23 2.72083 0.00387 -0.00028 0.01565 0.01537 2.73620 R24 2.87685 -0.00022 0.00008 -0.00273 -0.00265 2.87420 R25 2.06723 -0.00017 0.00014 -0.00410 -0.00395 2.06328 R26 2.06551 0.00013 0.00013 -0.00284 -0.00271 2.06280 R27 2.06483 0.00029 0.00008 -0.00127 -0.00118 2.06364 R28 2.07014 0.00047 0.00011 -0.00123 -0.00112 2.06902 R29 2.06947 -0.00002 0.00008 -0.00220 -0.00212 2.06735 R30 2.65294 0.00085 -0.00013 0.00515 0.00503 2.65797 R31 2.64882 -0.00003 -0.00008 0.00240 0.00233 2.65115 R32 2.63554 -0.00037 -0.00007 0.00156 0.00149 2.63703 R33 2.05158 -0.00006 0.00016 -0.00403 -0.00387 2.04771 R34 2.63761 -0.00029 -0.00007 0.00159 0.00151 2.63912 R35 2.05289 0.00043 0.00013 -0.00198 -0.00184 2.05105 R36 2.63463 -0.00070 -0.00006 0.00058 0.00052 2.63515 R37 2.05241 0.00037 0.00015 -0.00250 -0.00235 2.05006 R38 2.63923 -0.00015 -0.00009 0.00226 0.00217 2.64140 R39 2.05281 0.00043 0.00014 -0.00212 -0.00198 2.05083 R40 2.04886 0.00056 0.00016 -0.00218 -0.00202 2.04684 A1 1.96742 -0.00043 -0.00008 -0.00858 -0.00865 1.95877 A2 1.88753 0.00080 0.00032 0.00399 0.00431 1.89184 A3 1.92963 -0.00039 0.00019 -0.01013 -0.01002 1.91961 A4 1.87924 -0.00024 -0.00020 0.00459 0.00440 1.88364 A5 1.92272 0.00022 0.00011 -0.00210 -0.00216 1.92055 A6 1.87387 0.00009 -0.00038 0.01398 0.01363 1.88751 A7 1.88410 0.00020 -0.00055 0.00851 0.00797 1.89207 A8 1.92772 -0.00022 0.00001 -0.00092 -0.00086 1.92686 A9 1.93588 0.00096 0.00013 0.01311 0.01323 1.94912 A10 1.89210 -0.00007 0.00002 -0.00817 -0.00818 1.88392 A11 1.91971 -0.00071 0.00009 -0.00429 -0.00436 1.91536 A12 1.90381 -0.00018 0.00028 -0.00859 -0.00835 1.89546 A13 1.97594 -0.00042 -0.00004 -0.01023 -0.01027 1.96567 A14 1.88233 0.00016 0.00027 -0.00027 0.00004 1.88237 A15 1.91975 -0.00048 0.00019 -0.01306 -0.01299 1.90676 A16 1.89150 0.00051 -0.00026 0.01509 0.01481 1.90631 A17 1.91322 0.00016 0.00013 -0.00282 -0.00294 1.91027 A18 1.87815 0.00012 -0.00031 0.01309 0.01277 1.89092 A19 1.94591 0.00047 0.00002 -0.00225 -0.00222 1.94369 A20 1.91957 -0.00030 0.00003 -0.00502 -0.00499 1.91458 A21 1.89757 -0.00004 -0.00001 0.00444 0.00442 1.90199 A22 1.94954 -0.00034 -0.00016 0.00023 0.00004 1.94958 A23 1.88566 0.00007 0.00019 -0.00043 -0.00023 1.88543 A24 1.86267 0.00014 -0.00008 0.00356 0.00349 1.86616 A25 1.93563 -0.00025 0.00012 -0.00045 -0.00039 1.93523 A26 1.94336 0.00015 -0.00008 0.00480 0.00472 1.94807 A27 1.94532 0.00011 -0.00009 0.00480 0.00470 1.95002 A28 1.94049 0.00019 -0.00001 -0.00229 -0.00225 1.93824 A29 1.90060 -0.00004 -0.00004 0.00395 0.00389 1.90449 A30 1.92363 -0.00016 0.00002 -0.00333 -0.00332 1.92031 A31 1.88812 0.00013 0.00017 -0.00092 -0.00075 1.88737 A32 1.94998 -0.00024 -0.00015 0.00142 0.00123 1.95121 A33 1.85821 0.00012 0.00002 0.00151 0.00154 1.85975 A34 1.91532 -0.00009 0.00005 -0.00155 -0.00151 1.91382 A35 1.91643 -0.00014 0.00004 -0.00185 -0.00181 1.91462 A36 1.97656 0.00009 -0.00009 0.00276 0.00266 1.97922 A37 1.88478 0.00018 -0.00014 0.00476 0.00462 1.88939 A38 1.88346 -0.00001 0.00008 -0.00203 -0.00195 1.88151 A39 1.88477 -0.00001 0.00007 -0.00191 -0.00184 1.88293 A40 2.18232 -0.00117 0.00007 -0.00586 -0.00887 2.17345 A41 1.95185 0.00219 0.00002 0.00852 0.00544 1.95730 A42 2.14899 -0.00101 -0.00009 -0.00168 -0.00489 2.14410 A43 2.04372 -0.00021 0.00014 -0.00402 -0.00388 2.03984 A44 1.96879 -0.00123 0.00013 -0.00963 -0.00952 1.95927 A45 1.90143 0.00027 0.00021 -0.00698 -0.00682 1.89461 A46 1.81460 0.00042 0.00031 -0.00550 -0.00516 1.80945 A47 1.93979 0.00018 -0.00001 -0.00012 -0.00022 1.93957 A48 1.93416 0.00028 -0.00029 0.00950 0.00917 1.94333 A49 1.90013 0.00013 -0.00035 0.01307 0.01266 1.91279 A50 1.93919 -0.00031 0.00008 -0.00441 -0.00434 1.93485 A51 1.91004 0.00007 0.00027 -0.00556 -0.00530 1.90475 A52 1.93324 0.00013 -0.00007 0.00269 0.00262 1.93586 A53 1.88825 0.00005 -0.00011 0.00244 0.00231 1.89055 A54 1.90448 0.00003 -0.00012 0.00254 0.00242 1.90691 A55 1.88735 0.00004 -0.00004 0.00249 0.00245 1.88980 A56 2.08857 0.00217 0.00009 0.00591 0.00592 2.09449 A57 2.14113 -0.00160 -0.00004 -0.00575 -0.00587 2.13526 A58 2.05321 -0.00057 -0.00006 -0.00064 -0.00074 2.05247 A59 2.11760 0.00001 0.00005 -0.00095 -0.00089 2.11671 A60 2.09571 0.00021 0.00009 -0.00095 -0.00088 2.09483 A61 2.06988 -0.00022 -0.00014 0.00190 0.00175 2.07162 A62 2.09966 0.00015 -0.00002 0.00109 0.00107 2.10073 A63 2.08535 -0.00004 0.00004 -0.00112 -0.00108 2.08427 A64 2.09817 -0.00011 -0.00002 0.00003 0.00001 2.09818 A65 2.07860 0.00005 0.00000 -0.00028 -0.00029 2.07831 A66 2.10208 -0.00002 0.00000 0.00009 0.00010 2.10218 A67 2.10250 -0.00003 0.00000 0.00017 0.00017 2.10267 A68 2.10149 0.00006 -0.00003 0.00072 0.00068 2.10217 A69 2.09722 0.00003 -0.00004 0.00150 0.00146 2.09868 A70 2.08447 -0.00009 0.00008 -0.00223 -0.00215 2.08233 A71 2.11575 0.00030 0.00006 -0.00003 0.00003 2.11578 A72 2.10052 -0.00043 0.00012 -0.00526 -0.00515 2.09537 A73 2.06685 0.00013 -0.00018 0.00526 0.00507 2.07192 D1 -0.87778 -0.00036 -0.00109 -0.00572 -0.00678 -0.88456 D2 1.18810 -0.00046 -0.00139 -0.01103 -0.01241 1.17569 D3 -2.98209 -0.00019 -0.00094 -0.01375 -0.01470 -2.99679 D4 1.19782 -0.00038 -0.00118 -0.00258 -0.00374 1.19407 D5 -3.01950 -0.00048 -0.00147 -0.00790 -0.00937 -3.02886 D6 -0.90650 -0.00022 -0.00102 -0.01062 -0.01166 -0.91816 D7 -3.03840 -0.00003 -0.00133 0.01095 0.00959 -3.02881 D8 -0.97253 -0.00013 -0.00163 0.00564 0.00396 -0.96856 D9 1.14047 0.00014 -0.00118 0.00292 0.00167 1.14214 D10 0.99473 0.00018 0.00046 0.00046 0.00088 0.99561 D11 3.07343 0.00043 0.00063 0.00043 0.00105 3.07448 D12 -1.17741 0.00046 0.00064 0.00267 0.00328 -1.17412 D13 -1.08568 -0.00040 0.00024 -0.00236 -0.00214 -1.08782 D14 0.99302 -0.00015 0.00041 -0.00239 -0.00198 0.99104 D15 3.02537 -0.00012 0.00042 -0.00016 0.00026 3.02563 D16 -3.12401 -0.00048 0.00074 -0.02057 -0.01984 3.13934 D17 -1.04531 -0.00023 0.00091 -0.02059 -0.01967 -1.06498 D18 0.98704 -0.00020 0.00093 -0.01836 -0.01744 0.96960 D19 0.86369 0.00018 0.00104 0.00801 0.00902 0.87271 D20 -1.22892 -0.00031 0.00121 -0.00437 -0.00315 -1.23207 D21 3.01066 -0.00027 0.00132 -0.01272 -0.01132 2.99934 D22 -1.22484 0.00038 0.00132 0.00887 0.01016 -1.21468 D23 2.96574 -0.00011 0.00149 -0.00350 -0.00201 2.96373 D24 0.92213 -0.00008 0.00161 -0.01186 -0.01018 0.91195 D25 2.97810 0.00105 0.00092 0.02673 0.02758 3.00568 D26 0.88549 0.00057 0.00109 0.01435 0.01541 0.90090 D27 -1.15812 0.00060 0.00120 0.00600 0.00724 -1.15088 D28 -2.49358 -0.00014 0.00100 -0.04424 -0.04312 -2.53670 D29 0.64038 0.00097 0.00132 0.09880 0.09995 0.74033 D30 -0.43260 -0.00008 0.00035 -0.03936 -0.03885 -0.47145 D31 2.70136 0.00104 0.00067 0.10368 0.10421 2.80558 D32 1.65763 -0.00108 0.00064 -0.05434 -0.05354 1.60409 D33 -1.49159 0.00003 0.00096 0.08870 0.08953 -1.40206 D34 0.88656 0.00024 0.00129 -0.01852 -0.01721 0.86934 D35 -2.28068 -0.00010 0.00146 -0.04136 -0.03989 -2.32057 D36 -1.19651 -0.00015 0.00183 -0.03463 -0.03278 -1.22929 D37 1.91943 -0.00050 0.00200 -0.05747 -0.05545 1.86398 D38 3.01360 0.00047 0.00158 -0.01692 -0.01536 2.99823 D39 -0.15364 0.00012 0.00175 -0.03976 -0.03804 -0.19169 D40 -0.96280 -0.00010 -0.00033 -0.00677 -0.00706 -0.96986 D41 1.20968 -0.00043 -0.00050 -0.01172 -0.01218 1.19750 D42 -3.03982 -0.00045 -0.00058 -0.00771 -0.00825 -3.04807 D43 1.12457 0.00018 -0.00020 -0.00322 -0.00344 1.12113 D44 -2.98615 -0.00015 -0.00036 -0.00817 -0.00855 -2.99470 D45 -0.95246 -0.00017 -0.00044 -0.00416 -0.00463 -0.95708 D46 -3.11337 0.00070 -0.00065 0.01952 0.01887 -3.09450 D47 -0.94090 0.00037 -0.00081 0.01456 0.01376 -0.92714 D48 1.09279 0.00035 -0.00089 0.01858 0.01769 1.11048 D49 1.03363 -0.00005 -0.00060 0.01192 0.01134 1.04497 D50 -3.07261 0.00003 -0.00069 0.02137 0.02068 -3.05192 D51 -1.12192 0.00025 -0.00054 0.01995 0.01943 -1.10249 D52 1.05503 0.00033 -0.00063 0.02940 0.02877 1.08380 D53 3.11774 0.00023 -0.00047 0.01576 0.01530 3.13304 D54 -0.98850 0.00030 -0.00057 0.02521 0.02464 -0.96386 D55 -1.05019 0.00002 0.00054 -0.00861 -0.00809 -1.05827 D56 -3.13634 -0.00012 0.00048 -0.01151 -0.01104 3.13581 D57 1.10699 -0.00021 0.00044 -0.01359 -0.01315 1.09383 D58 3.05716 -0.00008 0.00063 -0.01807 -0.01744 3.03972 D59 0.97102 -0.00022 0.00057 -0.02097 -0.02040 0.95062 D60 -1.06885 -0.00031 0.00053 -0.02305 -0.02251 -1.09136 D61 1.02252 0.00004 0.00004 -0.00438 -0.00433 1.01820 D62 3.09166 0.00011 -0.00008 -0.00062 -0.00069 3.09097 D63 -1.08327 0.00006 -0.00003 -0.00253 -0.00255 -1.08582 D64 -3.08917 -0.00009 0.00007 0.00218 0.00224 -3.08693 D65 -1.02003 -0.00002 -0.00005 0.00594 0.00588 -1.01415 D66 1.08822 -0.00007 0.00000 0.00403 0.00402 1.09224 D67 -3.12980 -0.00066 -0.00042 -0.06895 -0.06942 3.08396 D68 0.00434 0.00043 -0.00010 0.07088 0.07083 0.07517 D69 -1.41602 -0.00040 0.00106 -0.05754 -0.05649 -1.47251 D70 0.74671 -0.00083 0.00131 -0.06955 -0.06821 0.67851 D71 2.77059 -0.00035 0.00115 -0.06043 -0.05930 2.71129 D72 1.15628 -0.00007 -0.00020 0.01559 0.01541 1.17169 D73 -3.04282 -0.00016 -0.00012 0.01230 0.01221 -3.03061 D74 -0.96354 0.00001 -0.00005 0.01352 0.01349 -0.95004 D75 -0.98515 0.00034 -0.00057 0.03183 0.03127 -0.95388 D76 1.09893 0.00025 -0.00049 0.02855 0.02808 1.12701 D77 -3.10497 0.00042 -0.00041 0.02976 0.02936 -3.07561 D78 -3.10048 -0.00014 0.00007 0.00885 0.00889 -3.09159 D79 -1.01640 -0.00022 0.00015 0.00556 0.00569 -1.01071 D80 1.06289 -0.00005 0.00023 0.00678 0.00698 1.06987 D81 3.12774 -0.00022 0.00013 -0.01384 -0.01377 3.11397 D82 -0.01289 -0.00003 0.00017 -0.00851 -0.00840 -0.02129 D83 0.01051 0.00012 -0.00002 0.00795 0.00793 0.01844 D84 -3.13012 0.00032 0.00002 0.01327 0.01330 -3.11681 D85 -3.12585 0.00011 -0.00018 0.01271 0.01245 -3.11340 D86 0.00270 0.00008 -0.00006 0.00921 0.00909 0.01179 D87 -0.00941 -0.00019 -0.00002 -0.00960 -0.00961 -0.01903 D88 3.11913 -0.00022 0.00010 -0.01310 -0.01297 3.10617 D89 -0.00364 0.00002 0.00002 -0.00094 -0.00093 -0.00457 D90 3.13953 0.00003 0.00004 -0.00099 -0.00095 3.13858 D91 3.13700 -0.00017 -0.00002 -0.00619 -0.00623 3.13076 D92 -0.00302 -0.00017 0.00001 -0.00624 -0.00625 -0.00927 D93 -0.00461 -0.00010 0.00002 -0.00464 -0.00461 -0.00922 D94 3.14143 -0.00003 0.00001 -0.00136 -0.00133 3.14010 D95 3.13540 -0.00010 0.00000 -0.00459 -0.00460 3.13080 D96 -0.00175 -0.00004 -0.00001 -0.00130 -0.00132 -0.00307 D97 0.00569 0.00003 -0.00006 0.00300 0.00295 0.00864 D98 -3.13381 0.00008 -0.00004 0.00472 0.00469 -3.12912 D99 -3.14035 -0.00004 -0.00005 -0.00028 -0.00033 -3.14068 D100 0.00334 0.00001 -0.00003 0.00144 0.00140 0.00474 D101 0.00146 0.00012 0.00006 0.00428 0.00433 0.00578 D102 -3.12734 0.00015 -0.00006 0.00779 0.00771 -3.11963 D103 3.14097 0.00007 0.00004 0.00258 0.00261 -3.13960 D104 0.01217 0.00010 -0.00008 0.00608 0.00600 0.01817 Item Value Threshold Converged? Maximum Force 0.003874 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.347717 0.001800 NO RMS Displacement 0.074906 0.001200 NO Predicted change in Energy=-4.459444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018040 0.078860 -0.044942 2 6 0 0.025353 0.069494 1.509798 3 6 0 1.500403 0.083048 1.993129 4 6 0 2.330480 1.178803 1.320121 5 7 0 2.276578 1.068493 -0.139908 6 6 0 0.900549 1.188188 -0.621339 7 1 0 0.913015 1.105650 -1.713982 8 1 0 0.465933 2.181406 -0.384172 9 6 0 3.157896 2.031081 -0.783062 10 1 0 4.185961 1.875272 -0.440477 11 1 0 3.132467 1.887217 -1.868166 12 1 0 2.886852 3.084713 -0.573075 13 1 0 1.988975 2.172796 1.668529 14 1 0 3.376332 1.074330 1.629683 15 1 0 1.937827 -0.893001 1.762753 16 1 0 1.523183 0.222902 3.075933 17 6 0 -0.665767 1.334040 2.058173 18 8 0 -0.334081 1.914997 3.070790 19 8 0 -1.793897 1.634458 1.376487 20 6 0 -2.565718 2.763004 1.853128 21 6 0 -3.512989 2.378659 2.979305 22 1 0 -2.957001 2.098125 3.876365 23 1 0 -4.148302 3.236586 3.222398 24 1 0 -4.158465 1.547557 2.680214 25 1 0 -1.875198 3.547147 2.170021 26 1 0 -3.113444 3.093107 0.968484 27 6 0 -0.697314 -1.171193 2.075789 28 6 0 -0.374263 -2.453255 1.595886 29 6 0 -0.987452 -3.595716 2.111709 30 6 0 -1.939178 -3.488247 3.128101 31 6 0 -2.258795 -2.225739 3.626541 32 6 0 -1.642639 -1.082983 3.108642 33 1 0 -1.896637 -0.118305 3.530637 34 1 0 -2.987146 -2.121288 4.424270 35 1 0 -2.417731 -4.375403 3.529136 36 1 0 -0.717344 -4.570061 1.717101 37 1 0 0.367822 -2.568726 0.814753 38 1 0 0.408408 -0.878385 -0.397188 39 1 0 -1.003670 0.185063 -0.412379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554785 0.000000 3 C 2.520149 1.552277 0.000000 4 C 2.901836 2.565181 1.530571 0.000000 5 N 2.467668 2.964378 2.474550 1.465182 0.000000 6 C 1.530250 2.561091 2.901138 2.411236 1.462722 7 H 2.154291 3.500616 3.890168 3.349678 2.082881 8 H 2.176323 2.870784 3.335385 2.717787 2.139316 9 C 3.770236 4.349465 3.774831 2.415444 1.454972 10 H 4.555778 4.937111 4.043109 2.650959 2.094512 11 H 4.036578 4.936488 4.563799 3.363065 2.095169 12 H 4.188575 4.649524 4.185408 2.743398 2.150630 13 H 3.347407 2.881819 2.170510 1.107265 2.138375 14 H 3.882455 3.500447 2.152637 1.095695 2.083494 15 H 2.810312 2.155908 1.094113 2.154639 2.753603 16 H 3.467861 2.172512 1.092037 2.156004 3.409438 17 C 2.542865 1.541895 2.502300 3.089712 3.682318 18 O 3.633617 2.443720 2.807619 3.272111 4.223824 19 O 2.779111 2.403446 3.693174 4.149854 4.380472 20 C 4.181279 3.753201 4.871868 5.173639 5.503761 21 C 5.186840 4.473428 5.601470 6.191824 6.705603 22 H 5.320239 4.313980 5.241714 5.944493 6.676896 23 H 6.164831 5.512065 6.585117 7.058877 7.568672 24 H 5.198725 4.588996 5.885547 6.640200 7.042185 25 H 4.529837 4.017718 4.840037 4.900930 5.358800 26 H 4.463060 4.391731 5.603386 5.781395 5.863440 27 C 2.563564 1.543340 2.531780 3.906539 4.332382 28 C 3.042667 2.555655 3.178837 4.536907 4.737367 29 C 4.377747 3.849914 4.442610 5.867820 6.121970 30 C 5.159763 4.374450 5.086553 6.578763 7.015437 31 C 4.896421 3.868595 4.704264 6.162136 6.753348 32 C 3.748710 2.581997 3.533088 4.909192 5.526499 33 H 4.060742 2.795194 3.734214 4.943419 5.683055 34 H 5.817701 4.729569 5.559464 6.985949 7.662454 35 H 6.208660 5.459258 6.130976 7.633770 8.070589 36 H 5.025740 4.703196 5.161978 6.518916 6.648710 37 H 2.805554 2.749651 3.114998 4.260446 4.217118 38 H 1.092146 2.163747 2.798289 3.297808 2.710458 39 H 1.090953 2.183348 3.473795 3.886596 3.408036 6 7 8 9 10 6 C 0.000000 7 H 1.095827 0.000000 8 H 1.109784 1.767916 0.000000 9 C 2.415002 2.600486 2.725504 0.000000 10 H 3.361358 3.595318 3.733028 1.094788 0.000000 11 H 2.650411 2.358090 3.065810 1.094895 1.774342 12 H 2.746732 3.019005 2.590849 1.108016 1.779892 13 H 2.719856 3.706464 2.556035 2.719698 3.059931 14 H 3.348069 4.153192 3.708322 2.604692 2.362746 15 H 3.330343 4.139146 4.028366 4.064479 4.191857 16 H 3.871598 4.908649 4.114103 4.564388 4.710187 17 C 3.107154 4.095591 2.822025 4.814445 5.484109 18 O 3.960351 5.010422 3.556369 5.201879 5.723754 19 O 3.383860 4.142223 2.916489 5.416753 6.254443 20 C 4.540709 5.250969 3.812436 6.343891 7.185670 21 C 5.819036 6.575485 5.213800 7.666610 8.439321 22 H 5.994833 6.871245 5.465857 7.688089 8.349054 23 H 6.667919 7.384149 5.950791 8.418876 9.204877 24 H 6.051696 6.724890 5.583662 8.109082 8.914907 25 H 4.589243 5.368475 3.724251 6.029195 6.807901 26 H 4.718940 5.230486 3.933550 6.597387 7.533234 27 C 3.923563 4.705266 4.317924 5.769768 6.281634 28 C 4.449870 5.027734 5.109466 6.184238 6.608976 29 C 5.824074 6.352206 6.458861 7.564684 7.950445 30 C 6.632601 7.258420 7.089822 8.469966 8.889287 31 C 6.299272 7.048383 6.552319 8.179587 8.654121 32 C 5.053591 5.880406 5.225138 6.920107 7.437749 33 H 5.173981 6.074392 5.118216 6.983993 7.532735 34 H 7.178090 7.956287 7.318336 9.062009 9.544198 35 H 7.693566 8.284086 8.162183 9.525003 9.921568 36 H 6.422096 6.829648 7.169226 8.052538 8.380923 37 H 4.057162 4.493637 4.900082 5.612107 5.991904 38 H 2.136158 2.434125 3.060359 4.021638 4.674870 39 H 2.162400 2.493056 2.479095 4.567692 5.458009 11 12 13 14 15 11 H 0.000000 12 H 1.780894 0.000000 13 H 3.727914 2.581194 0.000000 14 H 3.599333 3.022147 1.769999 0.000000 15 H 4.726558 4.709453 3.067671 2.440778 0.000000 16 H 5.459291 4.833717 2.449456 2.500147 1.772460 17 C 5.490786 4.754937 2.811225 4.073035 3.438850 18 O 6.034154 5.002039 2.725690 4.068252 3.841534 19 O 5.904298 5.273846 3.832130 5.206642 4.523606 20 C 6.861803 5.976661 4.596482 6.181383 5.801418 21 C 8.240242 7.353630 5.659693 7.140413 6.472646 22 H 8.374112 7.410904 5.416899 6.797562 6.113390 23 H 8.985780 7.995128 6.419682 7.989506 7.498334 24 H 8.600048 7.910957 6.261426 7.622384 6.630448 25 H 6.643722 5.515029 4.131848 5.829696 5.866851 26 H 6.965068 6.195162 5.231799 6.828605 6.483461 27 C 6.290936 6.162423 4.308627 4.672898 2.668211 28 C 6.567839 6.782945 5.195240 5.148977 2.794279 29 C 7.929419 8.175966 6.506248 6.409703 3.997962 30 C 8.920756 8.955058 7.043305 7.163590 4.861136 31 C 8.727767 8.503843 6.420628 6.828803 4.781373 32 C 7.509484 7.172240 5.085533 5.659629 3.829784 33 H 7.645985 7.069763 4.880018 5.730638 4.292864 34 H 9.649483 9.304824 7.127064 7.649545 5.731293 35 H 9.957709 10.030955 8.109243 8.177938 5.849625 36 H 8.328963 8.765313 7.265855 6.973162 4.535724 37 H 5.890394 6.342945 5.083218 4.794487 2.484286 38 H 4.151244 4.677581 4.009375 4.090217 2.646636 39 H 4.703645 4.854889 4.151769 4.913779 3.813898 16 17 18 19 20 16 H 0.000000 17 C 2.657436 0.000000 18 O 2.512497 1.213639 0.000000 19 O 3.985427 1.351897 2.253981 0.000000 20 C 4.966536 2.386167 2.679929 1.447933 0.000000 21 C 5.479019 3.169603 3.213846 2.465388 1.520960 22 H 4.922316 3.023144 2.749945 2.795924 2.165330 23 H 6.424132 4.135595 4.039537 3.393733 2.145636 24 H 5.847429 3.554077 3.861797 2.701562 2.167540 25 H 4.839449 2.524495 2.418747 2.072363 1.091842 26 H 5.846172 3.205131 3.678654 2.008813 1.091589 27 C 2.806135 2.505494 3.262903 3.092442 4.361011 28 C 3.598980 3.826525 4.610703 4.332770 5.663745 29 C 4.670638 4.940531 5.631580 5.342811 6.556761 30 C 5.075755 5.101056 5.636902 5.415843 6.410635 31 C 4.538983 4.203516 4.599900 4.492215 5.303466 32 C 3.424739 2.810652 3.271337 3.226101 4.149700 33 H 3.466749 2.406761 2.605256 2.779046 3.400536 34 H 5.258926 4.788163 5.016199 4.981812 5.535764 35 H 6.072940 6.150678 6.642349 6.414163 7.334013 36 H 5.462498 5.914170 6.635913 6.306428 7.563652 37 H 3.773723 4.224451 5.068150 4.759761 6.173428 38 H 3.810266 3.475266 4.514548 3.782915 5.212394 39 H 4.307521 2.745534 3.946326 2.434183 3.770716 21 22 23 24 25 21 C 0.000000 22 H 1.092034 0.000000 23 H 1.094876 1.772840 0.000000 24 H 1.093996 1.782532 1.773946 0.000000 25 H 2.168562 2.486276 2.524073 3.077656 0.000000 26 H 2.171054 3.077375 2.484279 2.531958 1.784124 27 C 4.620153 4.363107 5.714240 4.442578 4.864054 28 C 5.925609 5.708431 7.018775 5.612705 6.211865 29 C 6.544022 6.277975 7.609530 6.068920 7.198054 30 C 6.076150 5.727426 7.079017 5.521337 7.100618 31 C 4.815849 4.386993 5.794011 4.329209 5.966138 32 C 3.936738 3.526528 4.994994 3.665062 4.730031 33 H 3.025126 2.481222 4.052196 2.934993 3.909894 34 H 4.755413 4.254945 5.612449 4.227782 6.200743 35 H 6.864346 6.505224 7.812255 6.231555 8.056570 36 H 7.595624 7.358206 8.659164 7.084783 8.211871 37 H 6.650007 6.496723 7.739106 6.396171 6.653705 38 H 6.114441 6.200713 7.127270 6.017635 5.602745 39 H 4.755215 5.086122 5.693163 4.623122 4.328044 26 27 28 29 30 26 H 0.000000 27 C 5.024745 0.000000 28 C 6.217627 1.406539 0.000000 29 C 7.111060 2.442086 1.395454 0.000000 30 C 7.025458 2.831665 2.422365 1.396562 0.000000 31 C 6.007147 2.440312 2.779709 2.405798 1.394461 32 C 4.917649 1.402928 2.403093 2.781541 2.423552 33 H 4.284672 2.159521 3.393063 3.864242 3.394164 34 H 6.256862 3.414875 3.864857 3.394209 2.155659 35 H 7.925881 3.916505 3.407032 2.159330 1.084844 36 H 8.063862 3.417801 2.147852 1.085367 2.157341 37 H 6.648248 2.162828 1.083601 2.138591 3.394016 38 H 5.480990 2.724697 2.658032 3.953085 4.974958 39 H 3.848981 2.850309 3.374908 4.545940 5.186847 31 32 33 34 35 31 C 0.000000 32 C 1.397769 0.000000 33 H 2.140475 1.083143 0.000000 34 H 1.085255 2.148639 2.449434 0.000000 35 H 2.157730 3.408461 4.288872 2.491291 0.000000 36 H 3.393799 3.866816 4.949523 4.298518 2.492524 37 H 3.863017 3.392832 4.302134 4.948194 4.288503 38 H 5.011958 4.066878 4.617224 6.026695 5.969272 39 H 4.868283 3.796552 4.054232 5.713721 6.191361 36 37 38 39 36 H 0.000000 37 H 2.448910 0.000000 38 H 4.400683 2.080313 0.000000 39 H 5.218033 3.312128 1.767799 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.969285 -0.638300 -1.276987 2 6 0 0.215030 -0.352589 0.052233 3 6 0 0.968042 -1.066979 1.206435 4 6 0 2.469205 -0.768398 1.203732 5 7 0 3.078493 -1.107098 -0.084992 6 6 0 2.466153 -0.339318 -1.169017 7 1 0 2.957205 -0.622056 -2.106975 8 1 0 2.627757 0.751469 -1.043763 9 6 0 4.523428 -0.939076 -0.055398 10 1 0 4.951438 -1.569740 0.730496 11 1 0 4.950758 -1.249034 -1.014622 12 1 0 4.841225 0.104757 0.137263 13 1 0 2.639155 0.292670 1.470733 14 1 0 2.954253 -1.373659 1.977641 15 1 0 0.814782 -2.144118 1.090818 16 1 0 0.537787 -0.759240 2.161799 17 6 0 0.209808 1.159696 0.352910 18 8 0 0.269765 1.640020 1.465840 19 8 0 -0.037957 1.898111 -0.752070 20 6 0 -0.139392 3.331265 -0.572369 21 6 0 -1.533238 3.760542 -0.140823 22 1 0 -1.758557 3.396635 0.863836 23 1 0 -1.584791 4.854154 -0.130349 24 1 0 -2.289888 3.388052 -0.837644 25 1 0 0.611817 3.644152 0.155577 26 1 0 0.113603 3.733116 -1.555261 27 6 0 -1.245393 -0.848578 -0.003076 28 6 0 -1.527785 -2.157887 -0.432398 29 6 0 -2.835276 -2.644609 -0.461689 30 6 0 -3.898967 -1.835509 -0.056342 31 6 0 -3.634410 -0.540398 0.387750 32 6 0 -2.323774 -0.055479 0.416799 33 1 0 -2.148067 0.947403 0.786333 34 1 0 -4.445453 0.100591 0.718083 35 1 0 -4.916097 -2.212045 -0.079876 36 1 0 -3.019064 -3.659013 -0.801141 37 1 0 -0.721939 -2.812241 -0.743242 38 1 0 0.854560 -1.697428 -1.517547 39 1 0 0.529315 -0.056092 -2.087936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5345009 0.3451417 0.2420596 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.7164283344 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.40D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 0.001344 -0.001209 -0.032712 Ang= 3.75 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) = -789.448692824 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.001185723 0.000110397 0.002889181 2 6 0.001935799 0.003698343 -0.002427038 3 6 -0.001107648 -0.000169471 -0.001182093 4 6 0.000311560 -0.000935174 -0.001502596 5 7 -0.000847106 0.000797018 0.000571854 6 6 0.001519296 -0.000464251 0.000263258 7 1 -0.000258094 0.000072253 -0.000757424 8 1 -0.000005948 0.000473377 0.000397691 9 6 -0.000864308 -0.000103708 0.000636901 10 1 0.000627464 -0.000213850 -0.000021344 11 1 0.000205597 -0.000168805 -0.000623504 12 1 -0.000228831 0.000282035 0.000124993 13 1 -0.000031342 0.000249127 -0.000112574 14 1 0.000733796 0.000282014 0.000389917 15 1 0.001048192 -0.000237848 0.000083877 16 1 0.000205767 -0.000687443 0.000934546 17 6 -0.009279875 -0.008710927 0.007034236 18 8 0.003757551 0.004179986 -0.002204920 19 8 0.003126033 0.001178572 -0.002596130 20 6 0.000429205 -0.000192508 -0.000705863 21 6 0.000203638 0.000232919 -0.001191126 22 1 0.000178140 -0.000063080 0.000577245 23 1 -0.000704520 0.000496763 0.000694121 24 1 -0.000195236 -0.000479993 -0.000022677 25 1 0.000096197 0.000773625 0.000162175 26 1 -0.000680381 0.000974735 -0.000202435 27 6 -0.000487639 -0.001174412 0.000784421 28 6 -0.001949029 0.001271998 0.001683618 29 6 -0.000368102 0.001961665 0.000598978 30 6 0.001131466 0.001917882 -0.000809022 31 6 0.001454265 0.000334421 -0.001556986 32 6 0.000684983 -0.002299268 -0.000620638 33 1 -0.000340171 0.000089228 0.000714290 34 1 -0.000829826 -0.000022216 0.000843848 35 1 -0.000539840 -0.001002353 0.000405059 36 1 0.000242237 -0.001019558 -0.000347039 37 1 0.000939778 -0.000290084 -0.001057683 38 1 0.000019520 -0.000602586 -0.001262177 39 1 -0.001318309 -0.000538824 -0.000586938 ------------------------------------------------------------------- Cartesian Forces: Max 0.009279875 RMS 0.001764433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847140 RMS 0.000818439 Search for a local minimum. Step number 4 out of a maximum of 227 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 2 3 4 DE= 5.24D-04 DEPred=-4.46D-04 R=-1.18D+00 Trust test=-1.18D+00 RLast= 2.84D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00220 0.00275 0.00309 0.00515 0.00525 Eigenvalues --- 0.00878 0.00943 0.01133 0.01726 0.01892 Eigenvalues --- 0.02122 0.02227 0.02787 0.02797 0.02809 Eigenvalues --- 0.02843 0.02860 0.02869 0.02872 0.02880 Eigenvalues --- 0.02993 0.03833 0.04056 0.04270 0.04808 Eigenvalues --- 0.04897 0.04976 0.05068 0.05412 0.05500 Eigenvalues --- 0.05742 0.05787 0.05809 0.06318 0.07133 Eigenvalues --- 0.07194 0.07354 0.07556 0.08058 0.08221 Eigenvalues --- 0.08931 0.09246 0.09258 0.09496 0.11898 Eigenvalues --- 0.12505 0.13541 0.13931 0.15281 0.15318 Eigenvalues --- 0.15773 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16022 Eigenvalues --- 0.16075 0.18027 0.19184 0.21958 0.22004 Eigenvalues --- 0.22130 0.23521 0.24669 0.24942 0.25152 Eigenvalues --- 0.26451 0.26884 0.27389 0.27447 0.28483 Eigenvalues --- 0.28757 0.28909 0.29241 0.31211 0.31824 Eigenvalues --- 0.31890 0.31910 0.31921 0.31987 0.32021 Eigenvalues --- 0.32062 0.32084 0.32093 0.32102 0.32125 Eigenvalues --- 0.32134 0.32149 0.32205 0.32396 0.33215 Eigenvalues --- 0.33244 0.33369 0.33432 0.33646 0.35578 Eigenvalues --- 0.36204 0.37391 0.40925 0.50206 0.50343 Eigenvalues --- 0.51534 0.55666 0.56570 0.57084 0.60045 Eigenvalues --- 0.99162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.75047430D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.31856 0.87584 -0.19440 Iteration 1 RMS(Cart)= 0.08082912 RMS(Int)= 0.00139945 Iteration 2 RMS(Cart)= 0.00293127 RMS(Int)= 0.00007649 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00007646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93812 -0.00076 -0.00122 0.00175 0.00050 2.93862 R2 2.89175 0.00057 0.00129 -0.00197 -0.00069 2.89106 R3 2.06386 0.00094 0.00217 -0.00341 -0.00124 2.06262 R4 2.06160 0.00138 0.00146 -0.00210 -0.00064 2.06096 R5 2.93338 0.00055 0.00141 -0.00121 0.00018 2.93355 R6 2.91376 0.00060 -0.00295 0.00490 0.00196 2.91571 R7 2.91649 0.00045 -0.00393 0.00615 0.00222 2.91871 R8 2.89236 0.00054 0.00140 -0.00208 -0.00067 2.89169 R9 2.06757 0.00061 0.00008 -0.00032 -0.00024 2.06733 R10 2.06365 0.00084 0.00069 -0.00123 -0.00054 2.06311 R11 2.76879 -0.00093 -0.00080 0.00121 0.00044 2.76923 R12 2.09243 0.00020 -0.00089 0.00120 0.00031 2.09274 R13 2.07056 0.00079 0.00008 -0.00024 -0.00016 2.07040 R14 2.76414 -0.00070 -0.00089 0.00115 0.00028 2.76442 R15 2.74950 -0.00034 -0.00034 0.00053 0.00019 2.74969 R16 2.07081 0.00074 -0.00019 0.00019 -0.00001 2.07081 R17 2.09719 0.00051 0.00015 -0.00015 0.00000 2.09719 R18 2.06885 0.00062 0.00015 -0.00032 -0.00017 2.06868 R19 2.06905 0.00063 0.00019 -0.00037 -0.00018 2.06887 R20 2.09385 0.00035 -0.00002 0.00005 0.00003 2.09388 R21 2.29344 0.00119 -0.00139 0.00276 0.00137 2.29482 R22 2.55472 0.00026 0.00242 -0.00434 -0.00192 2.55279 R23 2.73620 0.00149 -0.00757 0.01435 0.00677 2.74297 R24 2.87420 0.00032 0.00100 -0.00182 -0.00082 2.87338 R25 2.06328 0.00066 0.00124 -0.00236 -0.00113 2.06216 R26 2.06280 0.00080 0.00054 -0.00110 -0.00055 2.06225 R27 2.06364 0.00058 -0.00004 -0.00007 -0.00011 2.06353 R28 2.06902 0.00095 -0.00032 0.00050 0.00018 2.06919 R29 2.06735 0.00049 0.00059 -0.00113 -0.00053 2.06682 R30 2.65797 -0.00174 -0.00213 0.00348 0.00134 2.65932 R31 2.65115 -0.00065 -0.00079 0.00154 0.00074 2.65189 R32 2.63703 -0.00124 -0.00031 0.00048 0.00018 2.63720 R33 2.04771 0.00144 0.00102 -0.00159 -0.00058 2.04713 R34 2.63912 -0.00122 -0.00034 0.00056 0.00021 2.63933 R35 2.05105 0.00110 -0.00009 0.00007 -0.00002 2.05103 R36 2.63515 -0.00113 0.00022 -0.00036 -0.00014 2.63501 R37 2.05006 0.00121 0.00011 -0.00025 -0.00014 2.04992 R38 2.64140 -0.00133 -0.00061 0.00103 0.00042 2.64182 R39 2.05083 0.00117 -0.00006 0.00004 -0.00002 2.05081 R40 2.04684 0.00044 -0.00022 -0.00032 -0.00054 2.04631 A1 1.95877 -0.00019 0.00667 -0.01092 -0.00438 1.95439 A2 1.89184 0.00091 -0.00621 0.00988 0.00371 1.89555 A3 1.91961 -0.00029 0.00487 -0.00893 -0.00401 1.91561 A4 1.88364 -0.00050 -0.00096 0.00229 0.00134 1.88498 A5 1.92055 0.00045 0.00032 -0.00055 -0.00013 1.92042 A6 1.88751 -0.00039 -0.00545 0.00944 0.00394 1.89145 A7 1.89207 -0.00004 0.00014 0.00134 0.00143 1.89350 A8 1.92686 -0.00104 0.00052 -0.00312 -0.00264 1.92423 A9 1.94912 -0.00005 -0.01037 0.01459 0.00423 1.95335 A10 1.88392 0.00090 0.00539 -0.00590 -0.00054 1.88338 A11 1.91536 -0.00064 0.00202 -0.00416 -0.00208 1.91328 A12 1.89546 0.00089 0.00286 -0.00345 -0.00059 1.89487 A13 1.96567 -0.00028 0.00745 -0.01138 -0.00404 1.96163 A14 1.88237 0.00057 -0.00279 0.00363 0.00085 1.88322 A15 1.90676 0.00012 0.00692 -0.01151 -0.00452 1.90224 A16 1.90631 -0.00032 -0.00741 0.01159 0.00420 1.91051 A17 1.91027 0.00024 0.00066 -0.00062 0.00016 1.91044 A18 1.89092 -0.00033 -0.00553 0.00919 0.00362 1.89455 A19 1.94369 0.00024 0.00131 -0.00194 -0.00071 1.94298 A20 1.91458 -0.00003 0.00308 -0.00540 -0.00230 1.91228 A21 1.90199 0.00010 -0.00291 0.00537 0.00248 1.90447 A22 1.94958 -0.00040 0.00156 -0.00225 -0.00065 1.94892 A23 1.88543 0.00018 -0.00180 0.00229 0.00051 1.88594 A24 1.86616 -0.00009 -0.00160 0.00250 0.00089 1.86705 A25 1.93523 0.00009 -0.00095 0.00105 0.00010 1.93534 A26 1.94807 -0.00006 -0.00236 0.00407 0.00173 1.94980 A27 1.95002 -0.00007 -0.00225 0.00400 0.00177 1.95179 A28 1.93824 0.00014 0.00159 -0.00265 -0.00116 1.93709 A29 1.90449 -0.00009 -0.00225 0.00405 0.00184 1.90632 A30 1.92031 0.00000 0.00211 -0.00363 -0.00151 1.91880 A31 1.88737 0.00008 -0.00118 0.00162 0.00045 1.88782 A32 1.95121 -0.00017 0.00071 -0.00087 -0.00011 1.95110 A33 1.85975 0.00004 -0.00127 0.00194 0.00067 1.86042 A34 1.91382 0.00006 0.00057 -0.00114 -0.00057 1.91324 A35 1.91462 0.00011 0.00083 -0.00145 -0.00062 1.91400 A36 1.97922 -0.00020 -0.00086 0.00176 0.00091 1.98013 A37 1.88939 -0.00023 -0.00172 0.00305 0.00133 1.89072 A38 1.88151 0.00015 0.00053 -0.00100 -0.00047 1.88104 A39 1.88293 0.00010 0.00057 -0.00109 -0.00052 1.88241 A40 2.17345 0.00101 0.00534 -0.00382 0.00092 2.17437 A41 1.95730 -0.00087 -0.00388 0.00942 0.00493 1.96223 A42 2.14410 0.00065 0.00421 -0.00112 0.00248 2.14658 A43 2.03984 0.00146 0.00126 -0.00145 -0.00020 2.03964 A44 1.95927 -0.00057 0.00516 -0.00909 -0.00393 1.95533 A45 1.89461 0.00037 0.00250 -0.00433 -0.00183 1.89278 A46 1.80945 0.00074 0.00040 -0.00110 -0.00069 1.80875 A47 1.93957 0.00011 0.00022 -0.00038 -0.00018 1.93938 A48 1.94333 -0.00040 -0.00328 0.00595 0.00265 1.94598 A49 1.91279 -0.00020 -0.00504 0.00908 0.00400 1.91680 A50 1.93485 0.00001 0.00218 -0.00402 -0.00185 1.93300 A51 1.90475 0.00079 0.00089 -0.00171 -0.00083 1.90392 A52 1.93586 -0.00006 -0.00107 0.00199 0.00092 1.93678 A53 1.89055 -0.00043 -0.00041 0.00072 0.00030 1.89086 A54 1.90691 -0.00010 -0.00040 0.00097 0.00057 1.90748 A55 1.88980 -0.00023 -0.00123 0.00217 0.00094 1.89074 A56 2.09449 -0.00205 -0.00500 0.00535 0.00038 2.09487 A57 2.13526 0.00233 0.00437 -0.00461 -0.00021 2.13505 A58 2.05247 -0.00028 0.00107 -0.00165 -0.00056 2.05192 A59 2.11671 0.00032 0.00007 -0.00014 -0.00007 2.11664 A60 2.09483 -0.00002 -0.00029 -0.00003 -0.00032 2.09451 A61 2.07162 -0.00030 0.00023 0.00014 0.00038 2.07200 A62 2.10073 -0.00005 -0.00050 0.00083 0.00033 2.10106 A63 2.08427 0.00009 0.00030 -0.00060 -0.00030 2.08397 A64 2.09818 -0.00004 0.00020 -0.00023 -0.00003 2.09815 A65 2.07831 -0.00002 0.00018 -0.00033 -0.00014 2.07817 A66 2.10218 -0.00002 -0.00009 0.00009 0.00001 2.10219 A67 2.10267 0.00005 -0.00008 0.00021 0.00013 2.10279 A68 2.10217 -0.00007 -0.00011 0.00033 0.00023 2.10240 A69 2.09868 -0.00011 -0.00055 0.00095 0.00041 2.09909 A70 2.08233 0.00018 0.00066 -0.00129 -0.00064 2.08169 A71 2.11578 0.00011 -0.00062 0.00076 0.00013 2.11592 A72 2.09537 0.00059 0.00230 -0.00350 -0.00121 2.09416 A73 2.07192 -0.00070 -0.00166 0.00271 0.00105 2.07297 D1 -0.88456 -0.00028 0.01576 -0.02296 -0.00718 -0.89174 D2 1.17569 0.00019 0.02259 -0.03111 -0.00849 1.16720 D3 -2.99679 0.00057 0.01961 -0.02782 -0.00821 -3.00500 D4 1.19407 -0.00042 0.01454 -0.02031 -0.00577 1.18830 D5 -3.02886 0.00005 0.02138 -0.02846 -0.00708 -3.03595 D6 -0.91816 0.00043 0.01839 -0.02517 -0.00680 -0.92496 D7 -3.02881 -0.00052 0.00703 -0.00820 -0.00112 -3.02994 D8 -0.96856 -0.00005 0.01387 -0.01635 -0.00244 -0.97100 D9 1.14214 0.00033 0.01088 -0.01306 -0.00215 1.13999 D10 0.99561 0.00033 -0.00525 0.00906 0.00383 0.99944 D11 3.07448 0.00046 -0.00716 0.01201 0.00484 3.07932 D12 -1.17412 0.00045 -0.00880 0.01464 0.00585 -1.16827 D13 -1.08782 -0.00036 -0.00094 0.00193 0.00101 -1.08681 D14 0.99104 -0.00023 -0.00286 0.00487 0.00203 0.99307 D15 3.02563 -0.00023 -0.00450 0.00750 0.00304 3.02866 D16 3.13934 0.00015 0.00601 -0.01044 -0.00444 3.13490 D17 -1.06498 0.00028 0.00409 -0.00750 -0.00342 -1.06841 D18 0.96960 0.00028 0.00245 -0.00486 -0.00241 0.96719 D19 0.87271 0.00001 -0.01671 0.02320 0.00648 0.87919 D20 -1.23207 0.00020 -0.01018 0.01335 0.00317 -1.22891 D21 2.99934 0.00021 -0.00574 0.00664 0.00084 3.00018 D22 -1.21468 0.00076 -0.02040 0.02952 0.00913 -1.20555 D23 2.96373 0.00095 -0.01387 0.01967 0.00582 2.96954 D24 0.91195 0.00096 -0.00943 0.01296 0.00349 0.91544 D25 3.00568 -0.00047 -0.02813 0.03942 0.01130 3.01698 D26 0.90090 -0.00028 -0.02161 0.02957 0.00799 0.90889 D27 -1.15088 -0.00027 -0.01717 0.02286 0.00567 -1.14521 D28 -2.53670 0.00290 0.01922 0.03881 0.05803 -2.47867 D29 0.74033 -0.00344 -0.08155 0.00264 -0.07882 0.66151 D30 -0.47145 0.00281 0.02290 0.03513 0.05795 -0.41351 D31 2.80558 -0.00353 -0.07787 -0.00104 -0.07891 2.72667 D32 1.60409 0.00304 0.02996 0.02492 0.05484 1.65893 D33 -1.40206 -0.00330 -0.07080 -0.01124 -0.08201 -1.48407 D34 0.86934 -0.00030 -0.00146 -0.03536 -0.03686 0.83249 D35 -2.32057 -0.00032 0.01230 -0.05802 -0.04575 -2.36632 D36 -1.22929 0.00020 0.00367 -0.04370 -0.04000 -1.26930 D37 1.86398 0.00019 0.01744 -0.06636 -0.04890 1.81508 D38 2.99823 -0.00103 -0.00563 -0.03220 -0.03783 2.96040 D39 -0.19169 -0.00105 0.00813 -0.05486 -0.04673 -0.23841 D40 -0.96986 0.00028 0.00821 -0.01065 -0.00245 -0.97231 D41 1.19750 -0.00008 0.01337 -0.01877 -0.00542 1.19208 D42 -3.04807 -0.00015 0.01150 -0.01573 -0.00423 -3.05230 D43 1.12113 0.00060 0.00439 -0.00550 -0.00112 1.12001 D44 -2.99470 0.00024 0.00954 -0.01362 -0.00409 -2.99879 D45 -0.95708 0.00017 0.00767 -0.01058 -0.00290 -0.95998 D46 -3.09450 0.00015 -0.00625 0.01212 0.00588 -3.08862 D47 -0.92714 -0.00021 -0.00110 0.00401 0.00291 -0.92423 D48 1.11048 -0.00029 -0.00296 0.00705 0.00410 1.11458 D49 1.04497 -0.00016 -0.00165 0.00388 0.00221 1.04718 D50 -3.05192 -0.00023 -0.00704 0.01296 0.00590 -3.04602 D51 -1.10249 -0.00001 -0.00776 0.01395 0.00618 -1.09631 D52 1.08380 -0.00008 -0.01316 0.02302 0.00987 1.09367 D53 3.13304 0.00022 -0.00560 0.01077 0.00515 3.13819 D54 -0.96386 0.00015 -0.01100 0.01985 0.00885 -0.95501 D55 -1.05827 -0.00003 0.00001 -0.00296 -0.00291 -1.06118 D56 3.13581 -0.00005 0.00258 -0.00737 -0.00476 3.13105 D57 1.09383 -0.00006 0.00443 -0.01024 -0.00579 1.08804 D58 3.03972 0.00004 0.00548 -0.01208 -0.00658 3.03314 D59 0.95062 0.00001 0.00804 -0.01649 -0.00843 0.94218 D60 -1.09136 0.00001 0.00990 -0.01936 -0.00946 -1.10082 D61 1.01820 0.00008 0.00252 -0.00412 -0.00161 1.01658 D62 3.09097 -0.00009 0.00126 -0.00196 -0.00071 3.09026 D63 -1.08582 -0.00002 0.00201 -0.00321 -0.00121 -1.08703 D64 -3.08693 0.00009 -0.00221 0.00339 0.00119 -3.08573 D65 -1.01415 -0.00008 -0.00347 0.00555 0.00209 -1.01206 D66 1.09224 -0.00001 -0.00272 0.00431 0.00160 1.09384 D67 3.08396 0.00385 0.05155 0.02321 0.07487 -3.12435 D68 0.07517 -0.00240 -0.04722 -0.01199 -0.05932 0.01586 D69 -1.47251 -0.00029 0.02764 -0.05308 -0.02543 -1.49794 D70 0.67851 -0.00028 0.03316 -0.06273 -0.02957 0.64894 D71 2.71129 0.00003 0.02866 -0.05480 -0.02614 2.68515 D72 1.17169 -0.00007 -0.00848 0.01635 0.00787 1.17956 D73 -3.03061 -0.00009 -0.00712 0.01371 0.00659 -3.02402 D74 -0.95004 0.00009 -0.00873 0.01651 0.00778 -0.94226 D75 -0.95388 -0.00022 -0.01554 0.02867 0.01313 -0.94074 D76 1.12701 -0.00025 -0.01418 0.02602 0.01186 1.13886 D77 -3.07561 -0.00006 -0.01580 0.02883 0.01305 -3.06256 D78 -3.09159 0.00024 -0.00682 0.01306 0.00622 -3.08537 D79 -1.01071 0.00022 -0.00546 0.01041 0.00495 -1.00576 D80 1.06987 0.00040 -0.00707 0.01322 0.00614 1.07600 D81 3.11397 0.00007 0.00802 -0.01329 -0.00522 3.10874 D82 -0.02129 0.00003 0.00396 -0.00743 -0.00343 -0.02472 D83 0.01844 0.00001 -0.00516 0.00840 0.00325 0.02169 D84 -3.11681 -0.00003 -0.00922 0.01427 0.00504 -3.11177 D85 -3.11340 0.00003 -0.00664 0.01126 0.00468 -3.10872 D86 0.01179 -0.00006 -0.00554 0.00826 0.00277 0.01457 D87 -0.01903 -0.00004 0.00673 -0.01070 -0.00398 -0.02301 D88 3.10617 -0.00013 0.00782 -0.01370 -0.00589 3.10028 D89 -0.00457 0.00001 0.00041 -0.00080 -0.00038 -0.00496 D90 3.13858 -0.00001 0.00020 -0.00068 -0.00047 3.13810 D91 3.13076 0.00005 0.00441 -0.00659 -0.00216 3.12860 D92 -0.00927 0.00003 0.00421 -0.00647 -0.00225 -0.01152 D93 -0.00922 -0.00001 0.00294 -0.00478 -0.00184 -0.01107 D94 3.14010 -0.00003 0.00078 -0.00147 -0.00070 3.13940 D95 3.13080 0.00001 0.00315 -0.00490 -0.00175 3.12905 D96 -0.00307 -0.00001 0.00098 -0.00159 -0.00061 -0.00367 D97 0.00864 -0.00001 -0.00139 0.00252 0.00112 0.00976 D98 -3.12912 0.00001 -0.00283 0.00471 0.00189 -3.12724 D99 -3.14068 0.00000 0.00077 -0.00080 -0.00003 -3.14071 D100 0.00474 0.00003 -0.00066 0.00139 0.00074 0.00548 D101 0.00578 0.00004 -0.00356 0.00542 0.00186 0.00765 D102 -3.11963 0.00011 -0.00469 0.00844 0.00377 -3.11585 D103 -3.13960 0.00002 -0.00214 0.00325 0.00111 -3.13850 D104 0.01817 0.00009 -0.00327 0.00627 0.00301 0.02119 Item Value Threshold Converged? Maximum Force 0.003847 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.311713 0.001800 NO RMS Displacement 0.081515 0.001200 NO Predicted change in Energy=-9.946157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005753 0.059984 -0.026289 2 6 0 0.014270 0.032608 1.528390 3 6 0 1.492355 0.057227 2.002217 4 6 0 2.298066 1.177285 1.340510 5 7 0 2.234392 1.087827 -0.120784 6 6 0 0.852898 1.193737 -0.590085 7 1 0 0.858143 1.132577 -1.684187 8 1 0 0.403372 2.174405 -0.329619 9 6 0 3.099156 2.069070 -0.758425 10 1 0 4.131335 1.921077 -0.425161 11 1 0 3.066072 1.938505 -1.844905 12 1 0 2.818013 3.116970 -0.533476 13 1 0 1.938263 2.158755 1.706098 14 1 0 3.348093 1.089512 1.640676 15 1 0 1.940862 -0.909484 1.754995 16 1 0 1.515829 0.183910 3.086337 17 6 0 -0.686127 1.285830 2.093644 18 8 0 -0.319420 1.895479 3.077786 19 8 0 -1.767833 1.643256 1.367670 20 6 0 -2.488050 2.826029 1.802686 21 6 0 -3.519763 2.504391 2.872320 22 1 0 -3.032507 2.195287 3.799382 23 1 0 -4.113957 3.400881 3.077748 24 1 0 -4.196145 1.712509 2.538198 25 1 0 -1.763685 3.558488 2.162707 26 1 0 -2.959919 3.190547 0.888687 27 6 0 -0.690309 -1.220928 2.092083 28 6 0 -0.391542 -2.492259 1.567859 29 6 0 -0.983536 -3.645987 2.083618 30 6 0 -1.888434 -3.561997 3.144187 31 6 0 -2.180877 -2.311719 3.687882 32 6 0 -1.585596 -1.157295 3.170841 33 1 0 -1.813595 -0.203175 3.629377 34 1 0 -2.870936 -2.225343 4.521014 35 1 0 -2.350757 -4.457920 3.544566 36 1 0 -0.733547 -4.610845 1.654019 37 1 0 0.315759 -2.589782 0.753154 38 1 0 0.397203 -0.884451 -0.396457 39 1 0 -1.032750 0.157734 -0.380075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555049 0.000000 3 C 2.521740 1.552370 0.000000 4 C 2.902427 2.561506 1.530215 0.000000 5 N 2.466505 2.960103 2.473841 1.465414 0.000000 6 C 1.529884 2.557236 2.901825 2.411633 1.462869 7 H 2.155319 3.498958 3.892066 3.350249 2.083337 8 H 2.174895 2.861973 3.332534 2.715408 2.139368 9 C 3.770002 4.346634 3.774979 2.417137 1.455073 10 H 4.553929 4.932840 4.041079 2.651735 2.094121 11 H 4.033896 4.932044 4.562471 3.363949 2.094740 12 H 4.192381 4.650328 4.189169 2.746733 2.151359 13 H 3.344429 2.872948 2.168627 1.107428 2.138242 14 H 3.884197 3.499148 2.154087 1.095610 2.084005 15 H 2.811077 2.156535 1.093986 2.157313 2.755714 16 H 3.466845 2.169048 1.091749 2.155598 3.408669 17 C 2.541599 1.542930 2.502720 3.079675 3.670467 18 O 3.619767 2.445867 2.796166 3.222602 4.171943 19 O 2.748599 2.407469 3.680619 4.092603 4.306019 20 C 4.142215 3.760324 4.852803 5.083194 5.387257 21 C 5.169655 4.517217 5.645088 6.160746 6.638948 22 H 5.325084 4.372348 5.317469 5.957968 6.658408 23 H 6.137913 5.548696 6.615702 7.005456 7.475451 24 H 5.183321 4.644283 5.948635 6.625382 6.986574 25 H 4.485706 3.999414 4.783971 4.779535 5.225239 26 H 4.400535 4.384929 5.557012 5.648343 5.693974 27 C 2.568433 1.544517 2.530963 3.904699 4.333706 28 C 3.033823 2.557575 3.199626 4.555352 4.750164 29 C 4.375155 3.851747 4.455385 5.880908 6.133796 30 C 5.168670 4.376331 5.082579 6.575777 7.019872 31 C 4.914387 3.870134 4.684656 6.143634 6.749626 32 C 3.768197 2.583231 3.509206 4.887045 5.519754 33 H 4.086740 2.794786 3.693882 4.904115 5.667151 34 H 5.840373 4.730597 5.531073 6.957878 7.654265 35 H 6.217837 5.461058 6.126573 7.630528 8.075500 36 H 5.016947 4.704962 5.183317 6.541515 6.665842 37 H 2.780676 2.751149 3.154551 4.297130 4.239072 38 H 1.091492 2.166258 2.799956 3.298650 2.709454 39 H 1.090615 2.180401 3.472977 3.885129 3.406835 6 7 8 9 10 6 C 0.000000 7 H 1.095823 0.000000 8 H 1.109786 1.768355 0.000000 9 C 2.416655 2.599268 2.731707 0.000000 10 H 3.362198 3.594533 3.737782 1.094696 0.000000 11 H 2.650922 2.355908 3.072736 1.094797 1.775038 12 H 2.750219 3.017125 2.600091 1.108034 1.779525 13 H 2.716934 3.703206 2.549564 2.725728 3.067300 14 H 3.348605 4.154085 3.705460 2.603303 2.360647 15 H 3.332657 4.143702 4.027388 4.065797 4.190862 16 H 3.869794 4.908199 4.107114 4.565408 4.710546 17 C 3.095073 4.084148 2.801567 4.803762 5.473195 18 O 3.914083 4.964379 3.494371 5.141333 5.663967 19 O 3.301985 4.058371 2.806607 5.328150 6.171840 20 C 4.421726 5.120846 3.651254 6.192669 7.042620 21 C 5.729418 6.466042 5.074672 7.561872 8.351823 22 H 5.947007 6.807058 5.371624 7.641127 8.321213 23 H 6.556991 7.248656 5.789702 8.277617 9.079925 24 H 5.962224 6.611405 5.439970 8.013506 8.841489 25 H 4.473971 5.249535 3.580993 5.865032 6.643000 26 H 4.550999 5.043067 3.718675 6.378329 7.322817 27 C 3.925063 4.711359 4.311503 5.771440 6.281478 28 C 4.448811 5.027619 5.100006 6.196958 6.626166 29 C 5.826157 6.357893 6.451681 7.576771 7.965430 30 C 6.639029 7.272957 7.087031 8.474394 8.890556 31 C 6.308170 7.068093 6.553164 8.175555 8.641626 32 C 5.061440 5.898023 5.225843 6.913426 7.422325 33 H 5.183186 6.095604 5.122644 6.967857 7.502928 34 H 7.188907 7.980362 7.321715 9.052981 9.523091 35 H 7.700648 8.300033 8.159796 9.529894 9.923097 36 H 6.422304 6.831104 7.160099 8.070363 8.405717 37 H 4.050658 4.482273 4.886466 5.633567 6.024525 38 H 2.136356 2.437030 3.059592 4.019311 4.670713 39 H 2.161730 2.495296 2.476278 4.568260 5.457031 11 12 13 14 15 11 H 0.000000 12 H 1.780494 0.000000 13 H 3.732303 2.589947 0.000000 14 H 3.598555 3.019687 1.770645 0.000000 15 H 4.726142 4.713684 3.068630 2.447315 0.000000 16 H 5.458846 4.837517 2.446124 2.503446 1.774439 17 C 5.478791 4.746981 2.792778 4.064315 3.440226 18 O 5.974637 4.937280 2.654801 4.020637 3.837508 19 O 5.811578 5.178433 3.757049 5.153044 4.518951 20 C 6.703796 5.804877 4.477368 6.091166 5.794099 21 C 8.120693 7.220949 5.591921 7.119430 6.536160 22 H 8.313637 7.338374 5.393674 6.826039 6.209148 23 H 8.827450 7.821364 6.328796 7.942909 7.549156 24 H 8.485426 7.784991 6.206648 7.622939 6.719457 25 H 6.481655 5.334444 3.983988 5.700758 5.818305 26 H 6.734441 5.950837 5.071976 6.691103 6.448132 27 C 6.292240 6.165974 4.298911 4.674462 2.670896 28 C 6.575235 6.795608 5.203751 5.178731 2.824943 29 C 7.938461 8.187706 6.509567 6.433052 4.018526 30 C 8.927133 8.960159 7.031267 7.163680 4.860987 31 C 8.729639 8.501730 6.393740 6.806536 4.763512 32 C 7.508641 7.168199 5.055615 5.633013 3.808141 33 H 7.639745 7.057230 4.832614 5.680581 4.255365 34 H 9.649384 9.297974 7.090308 7.613208 5.704012 35 H 9.965073 10.036212 8.096669 8.177756 5.849099 36 H 8.341076 8.781676 7.277964 7.010994 4.567574 37 H 5.900806 6.362681 5.107762 4.849738 2.543237 38 H 4.146075 4.678725 4.007083 4.093189 2.648067 39 H 4.702894 4.858907 4.145253 4.913597 3.813115 16 17 18 19 20 16 H 0.000000 17 C 2.654859 0.000000 18 O 2.509518 1.214364 0.000000 19 O 3.983207 1.350881 2.255218 0.000000 20 C 4.965843 2.388262 2.682304 1.451517 0.000000 21 C 5.548660 3.181309 3.264228 2.464708 1.520527 22 H 5.024085 3.040091 2.823371 2.795954 2.163577 23 H 6.484093 4.146314 4.082247 3.393805 2.144718 24 H 5.938326 3.563693 3.918371 2.696596 2.167601 25 H 4.795423 2.516124 2.385135 2.073696 1.091246 26 H 5.822530 3.201563 3.666278 2.011121 1.091297 27 C 2.798063 2.506762 3.289553 3.144738 4.437734 28 C 3.620181 3.825857 4.640832 4.363110 5.721422 29 C 4.681920 4.940786 5.668974 5.394792 6.650524 30 C 5.062033 5.103980 5.678932 5.501383 6.554849 31 C 4.500628 4.209303 4.640879 4.603891 5.481311 32 C 3.380060 2.817491 3.306250 3.335824 4.307336 33 H 3.395555 2.418015 2.634608 2.920055 3.601078 34 H 5.206391 4.795190 5.057106 5.111406 5.749110 35 H 6.058634 6.153603 6.686546 6.504077 7.490588 36 H 5.486428 5.913230 6.673145 6.345511 7.642478 37 H 3.818021 4.221500 5.091654 4.757898 6.188204 38 H 3.810850 3.476252 4.506875 3.766805 5.189274 39 H 4.302552 2.740809 3.935149 2.408679 3.741943 21 22 23 24 25 21 C 0.000000 22 H 1.091974 0.000000 23 H 1.094971 1.773061 0.000000 24 H 1.093713 1.782614 1.774393 0.000000 25 H 2.167598 2.479300 2.527038 3.076604 0.000000 26 H 2.172335 3.077005 2.483553 2.536482 1.785913 27 C 4.742635 4.480099 5.835582 4.592924 4.898974 28 C 6.037706 5.824729 7.131987 5.752967 6.232829 29 C 6.699377 6.423598 7.774714 6.264261 7.247023 30 C 6.287783 5.906311 7.310201 5.789055 7.188893 31 C 5.064847 4.588117 6.061589 4.645158 6.079436 32 C 4.151875 3.705189 5.213276 3.930773 4.825626 33 H 3.288626 2.695787 4.311053 3.246083 4.037787 34 H 5.050698 4.482056 5.939909 4.603739 6.343526 35 H 7.091705 6.692898 8.067686 6.518622 8.155795 36 H 7.737819 7.497415 8.811465 7.263343 8.249724 37 H 6.719576 6.586902 7.804753 6.484857 6.641698 38 H 6.124686 6.233198 7.126341 6.037817 5.564033 39 H 4.719122 5.061473 5.654059 4.576102 4.308728 26 27 28 29 30 26 H 0.000000 27 C 5.104939 0.000000 28 C 6.273127 1.407250 0.000000 29 C 7.216103 2.442737 1.395548 0.000000 30 C 7.199460 2.832496 2.422775 1.396675 0.000000 31 C 6.222326 2.440941 2.780073 2.405734 1.394389 32 C 5.099091 1.403320 2.403631 2.781747 2.423843 33 H 4.510299 2.158905 3.392934 3.864107 3.394510 34 H 6.521778 3.415215 3.865199 3.394320 2.155831 35 H 8.119349 3.917258 3.407303 2.159374 1.084769 36 H 8.148876 3.418378 2.147743 1.085357 2.157416 37 H 6.645348 2.163022 1.083296 2.138661 3.394217 38 H 5.433918 2.736554 2.658139 3.960214 4.992951 39 H 3.810734 2.851235 3.350830 4.532163 5.195096 31 32 33 34 35 31 C 0.000000 32 C 1.397993 0.000000 33 H 2.141093 1.082860 0.000000 34 H 1.085243 2.148440 2.449929 0.000000 35 H 2.157679 3.408705 4.289358 2.491674 0.000000 36 H 3.393720 3.867007 4.949353 4.298687 2.492573 37 H 3.863048 3.392990 4.301478 4.948193 4.288616 38 H 5.036409 4.090422 4.643179 6.054771 5.987706 39 H 4.895372 3.826741 4.100693 5.751405 6.200340 36 37 38 39 36 H 0.000000 37 H 2.448937 0.000000 38 H 4.401030 2.058250 0.000000 39 H 5.192919 3.263668 1.769515 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.896048 -0.690665 -1.278783 2 6 0 0.155335 -0.377899 0.052270 3 6 0 0.858520 -1.150753 1.200346 4 6 0 2.373039 -0.932276 1.208024 5 7 0 2.969163 -1.286926 -0.082827 6 6 0 2.405498 -0.472088 -1.159073 7 1 0 2.888138 -0.765298 -2.098176 8 1 0 2.621420 0.606936 -1.015165 9 6 0 4.421450 -1.204855 -0.045874 10 1 0 4.807519 -1.870067 0.733102 11 1 0 4.833198 -1.526065 -1.008095 12 1 0 4.800345 -0.184619 0.162205 13 1 0 2.595067 0.116292 1.486604 14 1 0 2.823646 -1.569733 1.976766 15 1 0 0.644476 -2.215564 1.069312 16 1 0 0.439519 -0.827197 2.155158 17 6 0 0.243568 1.129136 0.371162 18 8 0 0.387312 1.590667 1.485168 19 8 0 0.144492 1.896858 -0.735935 20 6 0 0.237848 3.333199 -0.548549 21 6 0 -1.107213 3.951833 -0.201984 22 1 0 -1.439708 3.626473 0.785940 23 1 0 -1.007424 5.042182 -0.190095 24 1 0 -1.864263 3.683773 -0.944431 25 1 0 0.974885 3.532557 0.231098 26 1 0 0.608494 3.694409 -1.509318 27 6 0 -1.334312 -0.781401 -0.008307 28 6 0 -1.701155 -2.049383 -0.496160 29 6 0 -3.035900 -2.455717 -0.526215 30 6 0 -4.043400 -1.606557 -0.062995 31 6 0 -3.695107 -0.354146 0.441465 32 6 0 -2.357290 0.050439 0.472179 33 1 0 -2.115128 1.018822 0.891913 34 1 0 -4.460902 0.315863 0.818822 35 1 0 -5.081440 -1.920539 -0.087755 36 1 0 -3.284943 -3.439201 -0.911878 37 1 0 -0.940453 -2.734263 -0.850845 38 1 0 0.726097 -1.738180 -1.534091 39 1 0 0.491303 -0.071499 -2.080192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5270556 0.3455257 0.2415109 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1392.2845958402 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.44D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 -0.003186 0.001945 0.037431 Ang= -4.31 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) = -789.449405891 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 0.000526432 0.001243064 0.003691662 2 6 -0.002203468 0.000004025 0.000921426 3 6 -0.001866275 0.000792729 -0.000936412 4 6 0.000522934 -0.000423120 -0.001772651 5 7 -0.000572367 0.000499818 0.000417184 6 6 0.001759990 -0.000079282 0.000206061 7 1 -0.000220114 -0.000048230 -0.000750746 8 1 0.000209306 0.000292917 0.000007525 9 6 -0.001191140 -0.000131699 0.000882090 10 1 0.000707609 -0.000214228 -0.000123199 11 1 0.000299739 -0.000190899 -0.000688429 12 1 -0.000282550 0.000274896 0.000228743 13 1 0.000367972 -0.000037940 -0.000161217 14 1 0.000767058 0.000109087 0.000384221 15 1 0.001005243 -0.000323179 0.000055680 16 1 0.000734701 -0.000898028 0.001130646 17 6 0.000977130 0.002171617 -0.001822506 18 8 -0.000807252 -0.000630692 0.000772536 19 8 -0.000812428 -0.000589223 0.001316954 20 6 0.001009476 -0.002272233 -0.000599247 21 6 0.000600648 0.000639971 -0.001528687 22 1 0.000059088 -0.000458184 0.000931580 23 1 -0.000752332 0.000413381 0.000816078 24 1 -0.000310597 -0.000571965 -0.000048426 25 1 0.000300928 0.000981951 -0.000123872 26 1 -0.000594209 0.000980541 -0.000408842 27 6 0.000788401 -0.002171966 -0.000144683 28 6 -0.002404899 0.001493377 0.002422152 29 6 -0.000266569 0.002003559 0.000547963 30 6 0.001208037 0.001986873 -0.000913448 31 6 0.001329992 0.000633289 -0.001564275 32 6 0.000994481 -0.002407928 -0.001504912 33 1 -0.000699954 0.001150266 0.000911492 34 1 -0.000804497 -0.000086744 0.000885527 35 1 -0.000547727 -0.001033281 0.000436637 36 1 0.000210103 -0.001053998 -0.000364774 37 1 0.000942817 -0.000363024 -0.001256592 38 1 0.000200462 -0.000797301 -0.001144160 39 1 -0.001186166 -0.000888217 -0.001109075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691662 RMS 0.001052404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220643 RMS 0.000538080 Search for a local minimum. Step number 5 out of a maximum of 227 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 3 4 5 DE= -7.13D-04 DEPred=-9.95D-04 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 7.1352D-01 6.9813D-01 Trust test= 7.17D-01 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00224 0.00275 0.00311 0.00517 0.00537 Eigenvalues --- 0.00943 0.01017 0.01213 0.01761 0.02063 Eigenvalues --- 0.02136 0.02263 0.02786 0.02806 0.02816 Eigenvalues --- 0.02840 0.02860 0.02869 0.02874 0.02881 Eigenvalues --- 0.03740 0.03917 0.04290 0.04641 0.04869 Eigenvalues --- 0.04967 0.05029 0.05156 0.05408 0.05528 Eigenvalues --- 0.05742 0.05802 0.05818 0.06409 0.07131 Eigenvalues --- 0.07179 0.07364 0.07571 0.08097 0.08149 Eigenvalues --- 0.08925 0.09166 0.09257 0.09470 0.11864 Eigenvalues --- 0.12409 0.13271 0.13916 0.15239 0.15367 Eigenvalues --- 0.15929 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16017 Eigenvalues --- 0.16099 0.17974 0.19607 0.21813 0.22000 Eigenvalues --- 0.22015 0.23450 0.24961 0.25001 0.25264 Eigenvalues --- 0.26086 0.26875 0.27388 0.27537 0.28599 Eigenvalues --- 0.28756 0.28951 0.29255 0.31648 0.31818 Eigenvalues --- 0.31865 0.31892 0.31934 0.32006 0.32024 Eigenvalues --- 0.32054 0.32087 0.32096 0.32110 0.32125 Eigenvalues --- 0.32133 0.32148 0.32210 0.32704 0.33214 Eigenvalues --- 0.33237 0.33299 0.33613 0.34021 0.35651 Eigenvalues --- 0.36218 0.37464 0.39821 0.50249 0.50503 Eigenvalues --- 0.51524 0.55774 0.56569 0.57085 0.59957 Eigenvalues --- 0.98937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.33087855D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.61387 0.13006 0.18104 0.07503 Iteration 1 RMS(Cart)= 0.02655316 RMS(Int)= 0.00021873 Iteration 2 RMS(Cart)= 0.00038378 RMS(Int)= 0.00003479 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93862 -0.00069 -0.00156 -0.00081 -0.00237 2.93625 R2 2.89106 0.00098 0.00118 0.00081 0.00198 2.89304 R3 2.06262 0.00115 0.00211 0.00064 0.00275 2.06537 R4 2.06096 0.00140 0.00175 0.00183 0.00359 2.06455 R5 2.93355 0.00095 -0.00022 0.00254 0.00232 2.93588 R6 2.91571 0.00044 -0.00160 0.00337 0.00176 2.91748 R7 2.91871 -0.00066 -0.00184 0.00163 -0.00020 2.91851 R8 2.89169 0.00089 0.00128 0.00126 0.00255 2.89424 R9 2.06733 0.00069 0.00089 0.00120 0.00209 2.06942 R10 2.06311 0.00103 0.00138 0.00145 0.00283 2.06594 R11 2.76923 -0.00092 -0.00088 -0.00097 -0.00186 2.76737 R12 2.09274 -0.00021 -0.00003 0.00020 0.00017 2.09291 R13 2.07040 0.00083 0.00091 0.00155 0.00246 2.07286 R14 2.76442 -0.00068 -0.00069 -0.00131 -0.00200 2.76243 R15 2.74969 -0.00058 -0.00049 -0.00069 -0.00117 2.74852 R16 2.07081 0.00075 0.00071 0.00160 0.00231 2.07312 R17 2.09719 0.00018 0.00040 0.00035 0.00075 2.09794 R18 2.06868 0.00066 0.00075 0.00116 0.00191 2.07058 R19 2.06887 0.00070 0.00077 0.00122 0.00199 2.07085 R20 2.09388 0.00038 0.00025 0.00078 0.00103 2.09491 R21 2.29482 0.00007 -0.00147 0.00151 0.00004 2.29486 R22 2.55279 -0.00004 0.00251 -0.00216 0.00035 2.55314 R23 2.74297 -0.00067 -0.00767 0.00644 -0.00123 2.74174 R24 2.87338 0.00040 0.00131 -0.00004 0.00127 2.87465 R25 2.06216 0.00082 0.00201 0.00045 0.00246 2.06462 R26 2.06225 0.00092 0.00141 0.00130 0.00271 2.06497 R27 2.06353 0.00095 0.00067 0.00180 0.00247 2.06601 R28 2.06919 0.00090 0.00064 0.00205 0.00269 2.07188 R29 2.06682 0.00062 0.00108 0.00067 0.00175 2.06857 R30 2.65932 -0.00222 -0.00231 -0.00110 -0.00341 2.65591 R31 2.65189 -0.00113 -0.00119 -0.00074 -0.00193 2.64996 R32 2.63720 -0.00134 -0.00072 -0.00151 -0.00224 2.63497 R33 2.04713 0.00159 0.00184 0.00224 0.00408 2.05121 R34 2.63933 -0.00115 -0.00073 -0.00124 -0.00197 2.63736 R35 2.05103 0.00113 0.00100 0.00220 0.00320 2.05422 R36 2.63501 -0.00102 -0.00030 -0.00152 -0.00182 2.63319 R37 2.04992 0.00125 0.00123 0.00226 0.00349 2.05341 R38 2.64182 -0.00153 -0.00106 -0.00141 -0.00246 2.63936 R39 2.05081 0.00118 0.00106 0.00229 0.00335 2.05416 R40 2.04631 0.00155 0.00134 0.00252 0.00386 2.05017 A1 1.95439 0.00043 0.00361 -0.00233 0.00132 1.95571 A2 1.89555 0.00053 -0.00127 0.00613 0.00485 1.90040 A3 1.91561 -0.00013 0.00487 -0.00152 0.00336 1.91897 A4 1.88498 -0.00085 -0.00243 -0.00335 -0.00580 1.87919 A5 1.92042 0.00037 0.00105 0.00223 0.00336 1.92379 A6 1.89145 -0.00039 -0.00649 -0.00111 -0.00761 1.88384 A7 1.89350 -0.00069 -0.00475 -0.00156 -0.00629 1.88721 A8 1.92423 -0.00023 0.00126 -0.00264 -0.00138 1.92285 A9 1.95335 0.00017 -0.00450 0.00291 -0.00162 1.95173 A10 1.88338 0.00112 0.00238 0.00691 0.00931 1.89268 A11 1.91328 -0.00016 0.00229 -0.00500 -0.00266 1.91062 A12 1.89487 -0.00018 0.00346 -0.00047 0.00301 1.89788 A13 1.96163 0.00041 0.00402 0.00063 0.00467 1.96630 A14 1.88322 0.00028 0.00073 0.00103 0.00174 1.88496 A15 1.90224 0.00022 0.00582 -0.00139 0.00446 1.90670 A16 1.91051 -0.00075 -0.00645 -0.00184 -0.00828 1.90223 A17 1.91044 0.00016 0.00121 0.00271 0.00400 1.91444 A18 1.89455 -0.00034 -0.00589 -0.00125 -0.00712 1.88743 A19 1.94298 -0.00020 0.00092 0.00043 0.00136 1.94434 A20 1.91228 0.00017 0.00229 -0.00238 -0.00009 1.91219 A21 1.90447 0.00015 -0.00213 0.00322 0.00109 1.90556 A22 1.94892 -0.00010 -0.00037 -0.00228 -0.00264 1.94628 A23 1.88594 0.00017 0.00062 0.00168 0.00229 1.88823 A24 1.86705 -0.00019 -0.00154 -0.00050 -0.00204 1.86501 A25 1.93534 0.00042 0.00053 0.00025 0.00082 1.93616 A26 1.94980 -0.00017 -0.00220 0.00088 -0.00133 1.94848 A27 1.95179 -0.00022 -0.00226 0.00089 -0.00137 1.95042 A28 1.93709 -0.00018 0.00100 -0.00155 -0.00056 1.93653 A29 1.90632 -0.00005 -0.00186 0.00132 -0.00054 1.90579 A30 1.91880 0.00024 0.00149 -0.00037 0.00112 1.91992 A31 1.88782 0.00001 0.00067 0.00155 0.00221 1.89003 A32 1.95110 0.00003 -0.00087 -0.00135 -0.00220 1.94890 A33 1.86042 -0.00006 -0.00057 0.00061 0.00004 1.86045 A34 1.91324 0.00017 0.00079 -0.00011 0.00068 1.91392 A35 1.91400 0.00018 0.00086 -0.00019 0.00066 1.91466 A36 1.98013 -0.00035 -0.00140 -0.00011 -0.00151 1.97862 A37 1.89072 -0.00035 -0.00224 -0.00042 -0.00266 1.88806 A38 1.88104 0.00018 0.00099 0.00046 0.00144 1.88248 A39 1.88241 0.00017 0.00094 0.00036 0.00130 1.88371 A40 2.17437 0.00071 0.00219 -0.00067 0.00177 2.17614 A41 1.96223 -0.00115 -0.00323 0.00069 -0.00229 1.95994 A42 2.14658 0.00044 -0.00005 0.00000 0.00020 2.14679 A43 2.03964 0.00068 0.00161 0.00123 0.00284 2.04248 A44 1.95533 -0.00112 0.00447 -0.00698 -0.00249 1.95284 A45 1.89278 0.00041 0.00328 -0.00020 0.00312 1.89590 A46 1.80875 0.00088 0.00279 0.00355 0.00631 1.81506 A47 1.93938 0.00047 0.00010 0.00093 0.00111 1.94050 A48 1.94598 -0.00021 -0.00452 0.00127 -0.00321 1.94277 A49 1.91680 -0.00040 -0.00617 0.00159 -0.00453 1.91227 A50 1.93300 0.00035 0.00213 -0.00118 0.00095 1.93394 A51 1.90392 0.00106 0.00273 0.00391 0.00664 1.91056 A52 1.93678 -0.00016 -0.00130 0.00009 -0.00121 1.93557 A53 1.89086 -0.00062 -0.00116 -0.00145 -0.00260 1.88826 A54 1.90748 -0.00033 -0.00133 -0.00200 -0.00333 1.90415 A55 1.89074 -0.00032 -0.00116 0.00065 -0.00051 1.89022 A56 2.09487 0.00001 -0.00129 0.00193 0.00069 2.09556 A57 2.13505 -0.00017 0.00144 -0.00165 -0.00017 2.13488 A58 2.05192 0.00016 0.00019 -0.00056 -0.00035 2.05157 A59 2.11664 0.00013 0.00046 0.00016 0.00062 2.11726 A60 2.09451 0.00017 0.00069 0.00067 0.00136 2.09587 A61 2.07200 -0.00030 -0.00114 -0.00084 -0.00198 2.07002 A62 2.10106 -0.00014 -0.00049 0.00005 -0.00044 2.10062 A63 2.08397 0.00018 0.00056 0.00028 0.00084 2.08481 A64 2.09815 -0.00004 -0.00007 -0.00033 -0.00040 2.09775 A65 2.07817 0.00006 0.00013 0.00017 0.00031 2.07849 A66 2.10219 -0.00004 -0.00002 -0.00017 -0.00020 2.10199 A67 2.10279 -0.00002 -0.00010 0.00000 -0.00011 2.10268 A68 2.10240 -0.00024 -0.00040 -0.00030 -0.00070 2.10170 A69 2.09909 -0.00007 -0.00070 -0.00001 -0.00072 2.09837 A70 2.08169 0.00031 0.00111 0.00031 0.00142 2.08311 A71 2.11592 0.00004 0.00017 0.00044 0.00060 2.11651 A72 2.09416 0.00048 0.00225 0.00029 0.00255 2.09671 A73 2.07297 -0.00052 -0.00240 -0.00074 -0.00313 2.06984 D1 -0.89174 0.00009 0.00021 -0.00567 -0.00548 -0.89722 D2 1.16720 0.00090 0.00100 0.00026 0.00124 1.16844 D3 -3.00500 0.00064 0.00323 -0.00022 0.00303 -3.00197 D4 1.18830 -0.00035 -0.00144 -0.00725 -0.00870 1.17960 D5 -3.03595 0.00047 -0.00065 -0.00132 -0.00198 -3.03792 D6 -0.92496 0.00020 0.00158 -0.00180 -0.00019 -0.92515 D7 -3.02994 -0.00058 -0.00726 -0.00585 -0.01309 -3.04303 D8 -0.97100 0.00023 -0.00647 0.00008 -0.00637 -0.97737 D9 1.13999 -0.00003 -0.00424 -0.00039 -0.00458 1.13541 D10 0.99944 0.00026 0.00009 0.00814 0.00825 1.00769 D11 3.07932 0.00014 0.00035 0.00993 0.01030 3.08962 D12 -1.16827 0.00017 -0.00057 0.01122 0.01067 -1.15760 D13 -1.08681 -0.00011 0.00108 0.00413 0.00523 -1.08159 D14 0.99307 -0.00023 0.00135 0.00592 0.00727 1.00034 D15 3.02866 -0.00020 0.00043 0.00721 0.00764 3.03630 D16 3.13490 0.00065 0.00969 0.00617 0.01588 -3.13241 D17 -1.06841 0.00053 0.00995 0.00796 0.01792 -1.05048 D18 0.96719 0.00056 0.00904 0.00925 0.01830 0.98548 D19 0.87919 -0.00027 -0.00073 0.00024 -0.00048 0.87870 D20 -1.22891 0.00023 0.00434 0.00144 0.00577 -1.22313 D21 3.00018 0.00036 0.00777 0.00312 0.01085 3.01103 D22 -1.20555 -0.00024 -0.00093 0.00035 -0.00055 -1.20610 D23 2.96954 0.00026 0.00415 0.00155 0.00571 2.97525 D24 0.91544 0.00039 0.00758 0.00323 0.01078 0.92622 D25 3.01698 -0.00059 -0.00782 -0.00029 -0.00806 3.00892 D26 0.90889 -0.00009 -0.00274 0.00092 -0.00180 0.90708 D27 -1.14521 0.00004 0.00068 0.00259 0.00327 -1.14195 D28 -2.47867 -0.00055 -0.00744 -0.01203 -0.01949 -2.49816 D29 0.66151 0.00070 0.01003 -0.00157 0.00844 0.66995 D30 -0.41351 -0.00085 -0.01104 -0.01130 -0.02235 -0.43586 D31 2.72667 0.00041 0.00643 -0.00085 0.00558 2.73225 D32 1.65893 -0.00050 -0.00495 -0.01364 -0.01858 1.64035 D33 -1.48407 0.00075 0.01252 -0.00318 0.00936 -1.47472 D34 0.83249 -0.00038 0.02373 -0.06413 -0.04039 0.79209 D35 -2.36632 -0.00022 0.03362 -0.07020 -0.03657 -2.40289 D36 -1.26930 0.00048 0.03104 -0.06068 -0.02967 -1.29897 D37 1.81508 0.00063 0.04094 -0.06675 -0.02585 1.78923 D38 2.96040 -0.00068 0.02476 -0.06590 -0.04112 2.91928 D39 -0.23841 -0.00052 0.03465 -0.07197 -0.03729 -0.27571 D40 -0.97231 0.00031 0.00144 0.00426 0.00570 -0.96661 D41 1.19208 0.00017 0.00326 -0.00004 0.00320 1.19528 D42 -3.05230 0.00013 0.00148 -0.00015 0.00132 -3.05098 D43 1.12001 0.00041 0.00052 0.00472 0.00526 1.12527 D44 -2.99879 0.00027 0.00234 0.00042 0.00277 -2.99602 D45 -0.95998 0.00023 0.00056 0.00031 0.00089 -0.95910 D46 -3.08862 -0.00035 -0.00965 0.00372 -0.00595 -3.09457 D47 -0.92423 -0.00050 -0.00784 -0.00059 -0.00844 -0.93267 D48 1.11458 -0.00054 -0.00962 -0.00069 -0.01032 1.10425 D49 1.04718 -0.00015 -0.00610 -0.00229 -0.00839 1.03879 D50 -3.04602 -0.00025 -0.01030 -0.00026 -0.01055 -3.05657 D51 -1.09631 -0.00015 -0.00948 0.00212 -0.00735 -1.10366 D52 1.09367 -0.00026 -0.01367 0.00415 -0.00952 1.08415 D53 3.13819 0.00002 -0.00777 0.00300 -0.00476 3.13343 D54 -0.95501 -0.00008 -0.01196 0.00503 -0.00693 -0.96194 D55 -1.06118 -0.00005 0.00531 -0.00405 0.00128 -1.05991 D56 3.13105 0.00011 0.00657 -0.00571 0.00088 3.13193 D57 1.08804 0.00016 0.00735 -0.00663 0.00074 1.08878 D58 3.03314 0.00002 0.00948 -0.00606 0.00342 3.03656 D59 0.94218 0.00018 0.01074 -0.00772 0.00302 0.94520 D60 -1.10082 0.00023 0.01152 -0.00864 0.00288 -1.09794 D61 1.01658 -0.00001 0.00190 0.00059 0.00249 1.01907 D62 3.09026 -0.00022 0.00015 -0.00010 0.00004 3.09030 D63 -1.08703 -0.00012 0.00101 0.00015 0.00117 -1.08586 D64 -3.08573 0.00025 -0.00077 0.00228 0.00151 -3.08422 D65 -1.01206 0.00003 -0.00252 0.00159 -0.00093 -1.01299 D66 1.09384 0.00014 -0.00165 0.00185 0.00019 1.09403 D67 -3.12435 -0.00071 -0.01277 -0.00201 -0.01478 -3.13913 D68 0.01586 0.00052 0.00436 0.00826 0.01261 0.02847 D69 -1.49794 -0.00016 0.02847 -0.03071 -0.00223 -1.50017 D70 0.64894 -0.00002 0.03402 -0.03428 -0.00029 0.64865 D71 2.68515 0.00014 0.02981 -0.03078 -0.00094 2.68421 D72 1.17956 -0.00024 -0.00776 0.00068 -0.00710 1.17246 D73 -3.02402 -0.00011 -0.00614 0.00062 -0.00554 -3.02956 D74 -0.94226 0.00006 -0.00664 0.00396 -0.00270 -0.94496 D75 -0.94074 -0.00031 -0.01530 0.00516 -0.01015 -0.95090 D76 1.13886 -0.00019 -0.01368 0.00510 -0.00859 1.13027 D77 -3.06256 -0.00002 -0.01418 0.00844 -0.00575 -3.06831 D78 -3.08537 0.00002 -0.00438 0.00152 -0.00283 -3.08820 D79 -1.00576 0.00014 -0.00276 0.00147 -0.00127 -1.00703 D80 1.07600 0.00032 -0.00326 0.00480 0.00157 1.07757 D81 3.10874 0.00004 0.00607 -0.00459 0.00150 3.11024 D82 -0.02472 0.00003 0.00415 -0.00208 0.00210 -0.02262 D83 0.02169 -0.00010 -0.00338 0.00124 -0.00215 0.01954 D84 -3.11177 -0.00011 -0.00529 0.00375 -0.00155 -3.11332 D85 -3.10872 -0.00008 -0.00571 0.00305 -0.00263 -3.11135 D86 0.01457 -0.00003 -0.00365 0.00209 -0.00155 0.01302 D87 -0.02301 0.00007 0.00393 -0.00280 0.00113 -0.02187 D88 3.10028 0.00012 0.00599 -0.00375 0.00222 3.10250 D89 -0.00496 0.00004 0.00047 0.00082 0.00130 -0.00365 D90 3.13810 0.00003 0.00060 0.00041 0.00101 3.13911 D91 3.12860 0.00005 0.00237 -0.00165 0.00073 3.12933 D92 -0.01152 0.00004 0.00249 -0.00206 0.00044 -0.01108 D93 -0.01107 0.00004 0.00197 -0.00137 0.00060 -0.01047 D94 3.13940 -0.00003 0.00066 -0.00147 -0.00081 3.13859 D95 3.12905 0.00005 0.00185 -0.00096 0.00090 3.12994 D96 -0.00367 -0.00002 0.00054 -0.00105 -0.00051 -0.00418 D97 0.00976 -0.00007 -0.00143 -0.00017 -0.00160 0.00816 D98 -3.12724 -0.00008 -0.00207 0.00055 -0.00152 -3.12876 D99 -3.14071 0.00000 -0.00012 -0.00008 -0.00020 -3.14091 D100 0.00548 -0.00001 -0.00076 0.00064 -0.00012 0.00536 D101 0.00765 0.00001 -0.00159 0.00232 0.00073 0.00838 D102 -3.11585 -0.00005 -0.00365 0.00325 -0.00040 -3.11625 D103 -3.13850 0.00002 -0.00096 0.00160 0.00064 -3.13785 D104 0.02119 -0.00004 -0.00302 0.00253 -0.00048 0.02070 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.108117 0.001800 NO RMS Displacement 0.026623 0.001200 NO Predicted change in Energy=-1.787762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002154 0.064487 -0.018018 2 6 0 0.016675 0.043779 1.535573 3 6 0 1.497423 0.060447 2.005440 4 6 0 2.315517 1.170503 1.338967 5 7 0 2.245919 1.082452 -0.121158 6 6 0 0.864515 1.194785 -0.585919 7 1 0 0.863715 1.133564 -1.681256 8 1 0 0.422369 2.178594 -0.322995 9 6 0 3.110689 2.062374 -0.759404 10 1 0 4.145086 1.910140 -0.431656 11 1 0 3.074362 1.934314 -1.847137 12 1 0 2.832044 3.110487 -0.529693 13 1 0 1.968088 2.156952 1.703395 14 1 0 3.366319 1.072935 1.638152 15 1 0 1.942410 -0.908672 1.756408 16 1 0 1.529504 0.180722 3.091579 17 6 0 -0.686271 1.300960 2.091335 18 8 0 -0.336599 1.906059 3.084471 19 8 0 -1.770572 1.646143 1.362972 20 6 0 -2.508522 2.818501 1.794277 21 6 0 -3.541661 2.478757 2.857874 22 1 0 -3.055366 2.167301 3.786196 23 1 0 -4.151217 3.364723 3.071367 24 1 0 -4.205910 1.678834 2.515629 25 1 0 -1.797580 3.563940 2.158349 26 1 0 -2.984297 3.182319 0.880308 27 6 0 -0.688344 -1.209165 2.099733 28 6 0 -0.422556 -2.474619 1.549042 29 6 0 -1.016048 -3.627327 2.062154 30 6 0 -1.891226 -3.547308 3.146334 31 6 0 -2.152819 -2.302539 3.715331 32 6 0 -1.554637 -1.150046 3.200860 33 1 0 -1.760395 -0.199450 3.681527 34 1 0 -2.822140 -2.220311 4.567884 35 1 0 -2.356602 -4.444450 3.545450 36 1 0 -0.790760 -4.590508 1.611372 37 1 0 0.262558 -2.571063 0.712663 38 1 0 0.407929 -0.880417 -0.388208 39 1 0 -1.024707 0.154495 -0.380013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553797 0.000000 3 C 2.515995 1.553598 0.000000 4 C 2.901091 2.567651 1.531564 0.000000 5 N 2.466044 2.965320 2.475310 1.464432 0.000000 6 C 1.530931 2.558197 2.898696 2.410639 1.461813 7 H 2.156751 3.500442 3.891644 3.351244 2.084948 8 H 2.176934 2.859422 3.326244 2.713369 2.137194 9 C 3.768845 4.349087 3.775540 2.414724 1.454453 10 H 4.554275 4.939339 4.046099 2.651319 2.094830 11 H 4.034896 4.936223 4.565135 3.363110 2.095469 12 H 4.189057 4.647184 4.184597 2.742667 2.150202 13 H 3.347622 2.881263 2.169813 1.107518 2.135588 14 H 3.882973 3.505681 2.157036 1.096912 2.085799 15 H 2.803609 2.159719 1.095090 2.153238 2.753533 16 H 3.466397 2.174525 1.093249 2.160818 3.412923 17 C 2.540111 1.543862 2.512921 3.097387 3.679756 18 O 3.623752 2.447851 2.816776 3.259072 4.198069 19 O 2.747967 2.406577 3.688765 4.113749 4.318864 20 C 4.143972 3.760669 4.868167 5.118062 5.411789 21 C 5.163146 4.509917 5.653957 6.190730 6.657355 22 H 5.314348 4.360285 5.323327 5.985726 6.674423 23 H 6.138921 5.546049 6.630353 7.045173 7.504953 24 H 5.170424 4.632940 5.950418 6.646197 6.995313 25 H 4.496864 4.008853 4.811953 4.828819 5.263442 26 H 4.409847 4.391541 5.576542 5.687336 5.724292 27 C 2.565901 1.544409 2.529503 3.907015 4.335177 28 C 3.013821 2.556450 3.212659 4.563780 4.750061 29 C 4.358135 3.849783 4.463231 5.885703 6.131011 30 C 5.161693 4.373848 5.079417 6.574268 7.016206 31 C 4.917786 3.868237 4.672440 6.138009 6.747273 32 C 3.776224 2.582135 3.494194 4.881566 5.519427 33 H 4.106443 2.796830 3.672900 4.896674 5.670470 34 H 5.850422 4.730739 5.516032 6.951191 7.653795 35 H 6.212291 5.460426 6.125295 7.630529 8.073033 36 H 4.995258 4.704712 5.198313 6.550757 6.663749 37 H 2.747332 2.752279 3.181354 4.313492 4.239947 38 H 1.092949 2.169827 2.793166 3.290638 2.702291 39 H 1.092513 2.183164 3.472804 3.891562 3.409560 6 7 8 9 10 6 C 0.000000 7 H 1.097047 0.000000 8 H 1.110181 1.769674 0.000000 9 C 2.414147 2.600267 2.725990 0.000000 10 H 3.361202 3.596104 3.733965 1.095706 0.000000 11 H 2.649716 2.357048 3.068509 1.095848 1.774999 12 H 2.746679 3.018052 2.591848 1.108580 1.781719 13 H 2.717462 3.704433 2.548719 2.716590 3.059196 14 H 3.349681 4.157544 3.706133 2.606264 2.364634 15 H 3.327594 4.141479 4.020653 4.064640 4.193460 16 H 3.872277 4.912346 4.108109 4.568461 4.716497 17 C 3.095787 4.082024 2.797912 4.808676 5.484396 18 O 3.926875 4.974903 3.501590 5.165617 5.696374 19 O 3.308411 4.058267 2.816910 5.338955 6.187520 20 C 4.436121 5.127410 3.671845 6.218404 7.074631 21 C 5.737829 6.466884 5.091322 7.583656 8.380359 22 H 5.952028 6.805941 5.383328 7.661182 8.348827 23 H 6.575861 7.260513 5.817756 8.313014 9.122260 24 H 5.963481 6.603958 5.452386 8.025307 8.858844 25 H 4.497850 5.266098 3.606165 5.904158 6.690177 26 H 4.573124 5.056303 3.749770 6.410287 7.359877 27 C 3.924675 4.710960 4.310476 5.771506 6.284906 28 C 4.436117 5.010819 5.086336 6.196535 6.634202 29 C 5.813912 6.341350 6.439464 7.573892 7.969939 30 C 6.634099 7.266766 7.083426 8.470093 8.889478 31 C 6.311602 7.073149 6.558980 8.171917 8.637579 32 C 5.068552 5.907484 5.235070 6.911483 7.419350 33 H 5.200494 6.117379 5.143515 6.968871 7.499557 34 H 7.198333 7.992857 7.334706 9.050958 9.518312 35 H 7.697063 8.294766 8.157957 9.526899 9.923212 36 H 6.406062 6.807620 7.143823 8.068626 8.413975 37 H 4.028682 4.451573 4.863884 5.634498 6.038598 38 H 2.134016 2.436357 3.059741 4.012819 4.664273 39 H 2.166508 2.493581 2.488826 4.570058 5.460010 11 12 13 14 15 11 H 0.000000 12 H 1.782627 0.000000 13 H 3.725545 2.577272 0.000000 14 H 3.602007 3.022684 1.770424 0.000000 15 H 4.727517 4.708645 3.066190 2.443004 0.000000 16 H 5.463752 4.836708 2.454567 2.506469 1.771991 17 C 5.482249 4.745810 2.815819 4.084220 3.450307 18 O 5.996350 4.955112 2.698500 4.061716 3.857505 19 O 5.819040 5.187539 3.788719 5.176093 4.524169 20 C 6.723859 5.831615 4.526140 6.130672 5.805519 21 C 8.136664 7.245606 5.638591 7.154317 6.539338 22 H 8.328402 7.360577 5.438129 6.859283 6.209622 23 H 8.857017 7.861184 6.385605 7.988726 7.557997 24 H 8.491251 7.801051 6.245524 7.646942 6.713676 25 H 6.514247 5.372580 4.045597 5.756871 5.844086 26 H 6.760459 5.985238 5.123959 6.734549 6.463451 27 C 6.294219 6.161688 4.306328 4.675610 2.670026 28 C 6.572758 6.790211 5.214446 5.191209 2.843986 29 C 7.933842 8.180685 6.518563 6.440294 4.029521 30 C 8.924124 8.952580 7.036687 7.159821 4.857063 31 C 8.730142 8.495289 6.396626 6.794806 4.748805 32 C 7.511536 7.163249 5.058481 5.621344 3.791312 33 H 7.648133 7.055533 4.833965 5.663704 4.233184 34 H 9.653090 9.293680 7.093096 7.597752 5.685573 35 H 9.963132 10.030250 8.103988 8.175032 5.846701 36 H 8.335091 8.775773 7.290263 7.025426 4.587720 37 H 5.895527 6.358122 5.122940 4.875304 2.583573 38 H 4.142590 4.671581 4.004312 4.083356 2.637197 39 H 4.703463 4.861565 4.160198 4.919109 3.807677 16 17 18 19 20 16 H 0.000000 17 C 2.676767 0.000000 18 O 2.541491 1.214386 0.000000 19 O 4.003254 1.351064 2.255525 0.000000 20 C 4.994650 2.389931 2.685964 1.450868 0.000000 21 C 5.572459 3.182458 3.263702 2.462668 1.521197 22 H 5.044801 3.039031 2.819992 2.791830 2.165834 23 H 6.512209 4.150353 4.084016 3.396999 2.151224 24 H 5.955756 3.565203 3.917496 2.694542 2.168021 25 H 4.835966 2.522018 2.395983 2.076367 1.092550 26 H 5.854374 3.207338 3.673891 2.016415 1.092733 27 C 2.798999 2.510141 3.286039 3.141149 4.430400 28 C 3.638790 3.823431 4.642765 4.339636 5.694604 29 C 4.694762 4.939395 5.667905 5.372862 6.621778 30 C 5.059901 5.105942 5.670970 5.492437 6.537020 31 C 4.484992 4.215843 4.626979 4.612135 5.481060 32 C 3.360775 2.827108 3.291951 3.353078 4.317144 33 H 3.363927 2.435915 2.610907 2.963446 3.637228 34 H 5.184712 4.805683 5.040373 5.130957 5.760285 35 H 6.058055 6.157451 6.679961 6.496304 7.472626 36 H 5.508110 5.911910 6.676950 6.318033 7.607731 37 H 3.851846 4.218244 5.101871 4.726663 6.155987 38 H 3.806950 3.479054 4.514230 3.767758 5.191428 39 H 4.310062 2.745266 3.942603 2.412328 3.745154 21 22 23 24 25 21 C 0.000000 22 H 1.093283 0.000000 23 H 1.096392 1.773609 0.000000 24 H 1.094639 1.782327 1.775967 0.000000 25 H 2.169971 2.486465 2.532370 3.079176 0.000000 26 H 2.171733 3.078879 2.489120 2.535169 1.785306 27 C 4.724083 4.455050 5.818592 4.570205 4.900650 28 C 5.998148 5.786532 7.093539 5.700809 6.223032 29 C 6.655536 6.380349 7.728944 6.207754 7.234250 30 C 6.254646 5.866975 7.272506 5.750488 7.180162 31 C 5.052217 4.560601 6.043686 4.637434 6.079963 32 C 4.151398 3.687763 5.209811 3.937175 4.833995 33 H 3.320256 2.699891 4.334934 3.296636 4.060117 34 H 5.052037 4.462798 5.932842 4.618431 6.349263 35 H 7.057472 6.652930 8.026742 6.478818 8.146831 36 H 7.687374 7.451596 8.758422 7.196219 8.234554 37 H 6.676429 6.550368 7.763920 6.424914 6.631172 38 H 6.117218 6.221626 7.125706 6.022419 5.576875 39 H 4.713933 5.052946 5.656205 4.563815 4.320293 26 27 28 29 30 26 H 0.000000 27 C 5.103286 0.000000 28 C 6.245851 1.405445 0.000000 29 C 7.186240 2.440555 1.394365 0.000000 30 C 7.184536 2.830055 2.420536 1.395632 0.000000 31 C 6.229958 2.439326 2.777810 2.404227 1.393427 32 C 5.118425 1.402298 2.400959 2.779146 2.421390 33 H 4.558631 2.161225 3.393184 3.863518 3.392890 34 H 6.543159 3.415739 3.864723 3.394164 2.155998 35 H 8.103369 3.916663 3.406819 2.159848 1.086615 36 H 8.109432 3.417962 2.148592 1.087049 2.157638 37 H 6.608447 2.164011 1.085456 2.138142 3.393317 38 H 5.442623 2.738565 2.642749 3.946833 4.989129 39 H 3.820487 2.849886 3.316034 4.501826 5.185492 31 32 33 34 35 31 C 0.000000 32 C 1.396689 0.000000 33 H 2.139655 1.084901 0.000000 34 H 1.087014 2.149601 2.448839 0.000000 35 H 2.158279 3.408077 4.288823 2.491765 0.000000 36 H 3.393619 3.866104 4.950467 4.299454 2.492760 37 H 3.862922 3.393025 4.304770 4.949861 4.288854 38 H 5.041715 4.099484 4.661339 6.065600 5.984866 39 H 4.907290 3.847767 4.142780 5.775133 6.191406 36 37 38 39 36 H 0.000000 37 H 2.448533 0.000000 38 H 4.381774 2.022704 0.000000 39 H 5.151252 3.206191 1.767358 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.907393 -0.677315 -1.270269 2 6 0 0.164110 -0.369851 0.059122 3 6 0 0.876499 -1.144882 1.201705 4 6 0 2.391786 -0.922346 1.210228 5 7 0 2.988876 -1.260635 -0.083450 6 6 0 2.415951 -0.444656 -1.152484 7 1 0 2.898999 -0.725546 -2.096559 8 1 0 2.622845 0.635290 -0.999467 9 6 0 4.439420 -1.160395 -0.047316 10 1 0 4.835943 -1.828251 0.725542 11 1 0 4.855297 -1.469877 -1.012795 12 1 0 4.804115 -0.136062 0.168762 13 1 0 2.611209 0.124513 1.497520 14 1 0 2.845972 -1.564005 1.975216 15 1 0 0.673855 -2.212237 1.064189 16 1 0 0.453911 -0.839196 2.162522 17 6 0 0.237633 1.139921 0.373276 18 8 0 0.357732 1.608976 1.486962 19 8 0 0.119952 1.900825 -0.736926 20 6 0 0.178373 3.339594 -0.559301 21 6 0 -1.183968 3.924851 -0.219389 22 1 0 -1.514481 3.591455 0.767969 23 1 0 -1.118722 5.019230 -0.206980 24 1 0 -1.931078 3.633469 -0.964478 25 1 0 0.910587 3.565625 0.219440 26 1 0 0.541018 3.710116 -1.521209 27 6 0 -1.320154 -0.792259 -0.001937 28 6 0 -1.674515 -2.045063 -0.531263 29 6 0 -3.002758 -2.468014 -0.564964 30 6 0 -4.016521 -1.649497 -0.064863 31 6 0 -3.681045 -0.411243 0.479031 32 6 0 -2.349357 0.008438 0.513880 33 1 0 -2.118869 0.967514 0.965608 34 1 0 -4.454482 0.235959 0.884648 35 1 0 -5.052337 -1.976646 -0.093022 36 1 0 -3.243045 -3.442120 -0.983360 37 1 0 -0.907697 -2.709243 -0.917358 38 1 0 0.752885 -1.728379 -1.527035 39 1 0 0.493399 -0.069276 -2.078032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5267297 0.3450153 0.2417503 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1391.8270879754 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.42D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000863 -0.000161 -0.006465 Ang= -0.75 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) = -789.449607683 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000086492 0.000599123 0.001340614 2 6 -0.000340589 0.000100533 -0.000513330 3 6 -0.000752033 0.000490693 -0.000099165 4 6 -0.000039125 0.000115371 -0.000441578 5 7 -0.000010031 -0.000046795 0.000083663 6 6 0.000492165 0.000010910 -0.000010603 7 1 -0.000041355 -0.000007367 0.000088329 8 1 0.000054557 0.000106214 -0.000130730 9 6 -0.000286002 -0.000025457 0.000249158 10 1 0.000072368 -0.000011964 -0.000117250 11 1 0.000127439 -0.000016715 -0.000024363 12 1 -0.000036562 0.000000887 0.000038633 13 1 0.000149865 0.000122404 0.000051965 14 1 -0.000056150 -0.000063783 0.000038995 15 1 -0.000051738 -0.000171255 0.000043521 16 1 0.000396435 -0.000220463 0.000194252 17 6 -0.000717638 -0.000175517 0.000456517 18 8 0.000465783 -0.000139915 -0.000234183 19 8 -0.000317535 0.000095090 0.000149622 20 6 0.000536813 -0.000830010 -0.000084294 21 6 0.000185582 0.000232108 -0.000432580 22 1 -0.000101944 -0.000155532 0.000151618 23 1 -0.000007599 -0.000137356 0.000153063 24 1 0.000000016 -0.000094794 0.000031598 25 1 -0.000000143 0.000113530 -0.000168170 26 1 0.000112079 0.000088944 -0.000054530 27 6 0.000311955 -0.000709679 -0.000322413 28 6 -0.000345861 0.000656866 0.000358834 29 6 -0.000031651 0.000075002 0.000141192 30 6 0.000165007 -0.000043503 -0.000171038 31 6 0.000129387 0.000373735 -0.000052626 32 6 0.000202308 -0.000076876 -0.000041489 33 1 -0.000053656 0.000207816 0.000067179 34 1 -0.000003508 -0.000047734 -0.000037445 35 1 -0.000019949 -0.000025185 -0.000015874 36 1 -0.000012246 0.000008004 0.000035883 37 1 -0.000137404 -0.000205906 0.000106043 38 1 0.000143250 0.000102039 -0.000375468 39 1 -0.000095799 -0.000293461 -0.000453550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340614 RMS 0.000281537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262331 RMS 0.000232980 Search for a local minimum. Step number 6 out of a maximum of 227 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 3 4 5 6 DE= -2.02D-04 DEPred=-1.79D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1741D+00 3.4831D-01 Trust test= 1.13D+00 RLast= 1.16D-01 DXMaxT set to 6.98D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00166 0.00293 0.00309 0.00515 0.00527 Eigenvalues --- 0.00943 0.01020 0.01203 0.01761 0.02040 Eigenvalues --- 0.02149 0.02243 0.02789 0.02806 0.02816 Eigenvalues --- 0.02838 0.02860 0.02869 0.02874 0.02880 Eigenvalues --- 0.03643 0.04184 0.04266 0.04487 0.04863 Eigenvalues --- 0.04967 0.05069 0.05270 0.05411 0.05518 Eigenvalues --- 0.05699 0.05814 0.05818 0.06483 0.07123 Eigenvalues --- 0.07134 0.07284 0.07550 0.07890 0.08208 Eigenvalues --- 0.08912 0.09248 0.09441 0.09788 0.11908 Eigenvalues --- 0.12209 0.12819 0.13876 0.14982 0.15394 Eigenvalues --- 0.15596 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16019 Eigenvalues --- 0.16113 0.17929 0.19453 0.21267 0.21992 Eigenvalues --- 0.22009 0.23440 0.24580 0.25007 0.25550 Eigenvalues --- 0.26099 0.26937 0.27383 0.27593 0.28625 Eigenvalues --- 0.28895 0.29218 0.29638 0.31683 0.31827 Eigenvalues --- 0.31887 0.31896 0.31965 0.31992 0.32021 Eigenvalues --- 0.32066 0.32088 0.32094 0.32125 0.32133 Eigenvalues --- 0.32140 0.32206 0.32284 0.32650 0.33216 Eigenvalues --- 0.33245 0.33366 0.33566 0.34900 0.35788 Eigenvalues --- 0.36204 0.37408 0.42981 0.50228 0.50436 Eigenvalues --- 0.51594 0.55630 0.56573 0.57103 0.59679 Eigenvalues --- 0.99068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.02012642D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11359 -0.07137 -0.02963 -0.07114 0.05855 Iteration 1 RMS(Cart)= 0.04526269 RMS(Int)= 0.00065223 Iteration 2 RMS(Cart)= 0.00109375 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93625 -0.00023 -0.00056 -0.00145 -0.00201 2.93424 R2 2.89304 0.00031 0.00033 0.00138 0.00171 2.89475 R3 2.06537 0.00009 0.00052 0.00029 0.00082 2.06619 R4 2.06455 0.00022 0.00071 0.00132 0.00202 2.06657 R5 2.93588 -0.00018 -0.00001 0.00047 0.00047 2.93634 R6 2.91748 -0.00089 0.00043 -0.00200 -0.00157 2.91591 R7 2.91851 -0.00024 0.00033 -0.00028 0.00005 2.91856 R8 2.89424 0.00013 0.00042 0.00103 0.00145 2.89569 R9 2.06942 0.00012 0.00051 0.00077 0.00128 2.07070 R10 2.06594 0.00018 0.00063 0.00103 0.00166 2.06760 R11 2.76737 -0.00044 -0.00033 -0.00134 -0.00167 2.76570 R12 2.09291 0.00008 0.00020 0.00025 0.00046 2.09336 R13 2.07286 -0.00004 0.00058 0.00033 0.00091 2.07377 R14 2.76243 -0.00028 -0.00029 -0.00126 -0.00154 2.76088 R15 2.74852 -0.00017 -0.00022 -0.00076 -0.00099 2.74753 R16 2.07312 -0.00009 0.00056 0.00020 0.00075 2.07387 R17 2.09794 0.00004 0.00021 0.00019 0.00040 2.09834 R18 2.07058 0.00003 0.00044 0.00047 0.00091 2.07149 R19 2.07085 0.00002 0.00045 0.00047 0.00091 2.07176 R20 2.09491 0.00002 0.00022 0.00036 0.00058 2.09549 R21 2.29486 -0.00013 -0.00007 0.00078 0.00071 2.29557 R22 2.55314 -0.00040 0.00023 -0.00235 -0.00212 2.55102 R23 2.74174 -0.00111 -0.00053 0.00112 0.00059 2.74233 R24 2.87465 -0.00007 0.00032 -0.00057 -0.00025 2.87439 R25 2.06462 0.00002 0.00062 -0.00011 0.00051 2.06513 R26 2.06497 0.00002 0.00064 0.00036 0.00100 2.06597 R27 2.06601 0.00013 0.00052 0.00116 0.00168 2.06769 R28 2.07188 -0.00008 0.00062 0.00044 0.00107 2.07295 R29 2.06857 0.00006 0.00041 0.00030 0.00070 2.06927 R30 2.65591 -0.00065 -0.00066 -0.00161 -0.00227 2.65364 R31 2.64996 -0.00018 -0.00040 -0.00061 -0.00101 2.64895 R32 2.63497 -0.00007 -0.00044 -0.00077 -0.00121 2.63376 R33 2.05121 -0.00015 0.00088 0.00010 0.00098 2.05219 R34 2.63736 -0.00027 -0.00040 -0.00100 -0.00141 2.63596 R35 2.05422 -0.00002 0.00074 0.00063 0.00138 2.05560 R36 2.63319 -0.00001 -0.00038 -0.00065 -0.00103 2.63216 R37 2.05341 0.00002 0.00081 0.00078 0.00159 2.05500 R38 2.63936 -0.00034 -0.00050 -0.00121 -0.00170 2.63766 R39 2.05416 -0.00003 0.00078 0.00063 0.00141 2.05557 R40 2.05017 0.00022 0.00087 0.00161 0.00248 2.05264 A1 1.95571 0.00015 -0.00038 -0.00077 -0.00113 1.95457 A2 1.90040 0.00022 0.00175 0.00356 0.00530 1.90570 A3 1.91897 0.00011 0.00068 0.00354 0.00421 1.92318 A4 1.87919 -0.00038 -0.00116 -0.00655 -0.00770 1.87148 A5 1.92379 -0.00001 0.00070 0.00223 0.00293 1.92671 A6 1.88384 -0.00011 -0.00168 -0.00228 -0.00398 1.87986 A7 1.88721 -0.00023 -0.00223 -0.00031 -0.00254 1.88467 A8 1.92285 -0.00008 -0.00026 -0.00181 -0.00204 1.92081 A9 1.95173 0.00064 0.00057 0.00915 0.00972 1.96145 A10 1.89268 0.00028 0.00099 0.00365 0.00464 1.89733 A11 1.91062 -0.00010 -0.00016 -0.00305 -0.00320 1.90742 A12 1.89788 -0.00052 0.00106 -0.00767 -0.00660 1.89128 A13 1.96630 0.00024 0.00010 0.00207 0.00218 1.96848 A14 1.88496 -0.00022 0.00107 -0.00336 -0.00230 1.88266 A15 1.90670 0.00021 0.00073 0.00313 0.00385 1.91055 A16 1.90223 0.00005 -0.00138 -0.00072 -0.00210 1.90013 A17 1.91444 -0.00021 0.00083 0.00119 0.00200 1.91644 A18 1.88743 -0.00008 -0.00145 -0.00260 -0.00403 1.88340 A19 1.94434 -0.00004 0.00016 0.00044 0.00061 1.94494 A20 1.91219 0.00008 -0.00007 0.00014 0.00007 1.91226 A21 1.90556 -0.00005 0.00025 0.00019 0.00044 1.90599 A22 1.94628 0.00005 -0.00080 0.00035 -0.00046 1.94582 A23 1.88823 0.00001 0.00087 -0.00033 0.00053 1.88877 A24 1.86501 -0.00005 -0.00038 -0.00085 -0.00123 1.86378 A25 1.93616 0.00005 0.00046 -0.00025 0.00021 1.93637 A26 1.94848 -0.00008 -0.00027 -0.00034 -0.00061 1.94787 A27 1.95042 0.00001 -0.00031 0.00025 -0.00006 1.95036 A28 1.93653 -0.00011 -0.00016 -0.00102 -0.00118 1.93535 A29 1.90579 -0.00001 -0.00005 -0.00008 -0.00013 1.90565 A30 1.91992 0.00014 0.00007 0.00156 0.00163 1.92155 A31 1.89003 -0.00001 0.00077 -0.00019 0.00058 1.89061 A32 1.94890 0.00006 -0.00071 0.00032 -0.00039 1.94851 A33 1.86045 -0.00006 0.00012 -0.00061 -0.00049 1.85996 A34 1.91392 0.00010 0.00017 0.00046 0.00063 1.91456 A35 1.91466 0.00009 0.00015 0.00031 0.00046 1.91512 A36 1.97862 -0.00008 -0.00039 -0.00019 -0.00058 1.97804 A37 1.88806 -0.00015 -0.00062 -0.00124 -0.00185 1.88620 A38 1.88248 0.00002 0.00036 0.00027 0.00063 1.88312 A39 1.88371 0.00002 0.00031 0.00031 0.00062 1.88433 A40 2.17614 -0.00012 0.00034 -0.00122 -0.00095 2.17519 A41 1.95994 -0.00072 0.00007 -0.00290 -0.00290 1.95704 A42 2.14679 0.00084 -0.00020 0.00415 0.00388 2.15067 A43 2.04248 -0.00030 0.00068 -0.00129 -0.00061 2.04187 A44 1.95284 -0.00054 -0.00017 -0.00688 -0.00704 1.94580 A45 1.89590 0.00015 0.00084 0.00000 0.00084 1.89675 A46 1.81506 0.00015 0.00156 0.00095 0.00250 1.81756 A47 1.94050 0.00028 0.00009 0.00277 0.00289 1.94338 A48 1.94277 0.00015 -0.00103 0.00244 0.00142 1.94419 A49 1.91227 -0.00019 -0.00127 0.00060 -0.00066 1.91161 A50 1.93394 0.00019 0.00021 0.00033 0.00054 1.93449 A51 1.91056 0.00025 0.00147 0.00345 0.00492 1.91547 A52 1.93557 -0.00006 -0.00028 -0.00041 -0.00069 1.93487 A53 1.88826 -0.00018 -0.00060 -0.00118 -0.00179 1.88647 A54 1.90415 -0.00015 -0.00070 -0.00262 -0.00333 1.90082 A55 1.89022 -0.00006 -0.00012 0.00040 0.00028 1.89050 A56 2.09556 0.00118 0.00046 0.00650 0.00696 2.10252 A57 2.13488 -0.00126 -0.00021 -0.00685 -0.00707 2.12781 A58 2.05157 0.00009 -0.00024 0.00010 -0.00015 2.05142 A59 2.11726 -0.00002 0.00022 -0.00026 -0.00004 2.11721 A60 2.09587 0.00024 0.00040 0.00186 0.00226 2.09813 A61 2.07002 -0.00022 -0.00062 -0.00161 -0.00223 2.06779 A62 2.10062 0.00003 -0.00009 0.00030 0.00021 2.10083 A63 2.08481 0.00001 0.00020 0.00010 0.00030 2.08512 A64 2.09775 -0.00004 -0.00011 -0.00040 -0.00051 2.09724 A65 2.07849 -0.00006 0.00003 -0.00009 -0.00006 2.07843 A66 2.10199 0.00001 -0.00002 -0.00013 -0.00015 2.10184 A67 2.10268 0.00005 -0.00001 0.00022 0.00021 2.10289 A68 2.10170 -0.00007 -0.00017 -0.00031 -0.00048 2.10122 A69 2.09837 -0.00002 -0.00018 -0.00011 -0.00029 2.09808 A70 2.08311 0.00009 0.00035 0.00042 0.00077 2.08387 A71 2.11651 0.00004 0.00025 0.00023 0.00048 2.11700 A72 2.09671 -0.00004 0.00054 -0.00051 0.00003 2.09673 A73 2.06984 0.00000 -0.00079 0.00028 -0.00051 2.06933 D1 -0.89722 0.00012 -0.00436 -0.00033 -0.00470 -0.90192 D2 1.16844 0.00028 -0.00463 0.00287 -0.00176 1.16668 D3 -3.00197 0.00000 -0.00307 -0.00198 -0.00505 -3.00702 D4 1.17960 -0.00011 -0.00489 -0.00661 -0.01152 1.16809 D5 -3.03792 0.00005 -0.00516 -0.00341 -0.00858 -3.04650 D6 -0.92515 -0.00023 -0.00360 -0.00826 -0.01187 -0.93701 D7 -3.04303 -0.00005 -0.00550 -0.00521 -0.01071 -3.05374 D8 -0.97737 0.00012 -0.00577 -0.00201 -0.00777 -0.98514 D9 1.13541 -0.00017 -0.00421 -0.00686 -0.01106 1.12435 D10 1.00769 0.00008 0.00251 0.00463 0.00714 1.01484 D11 3.08962 -0.00001 0.00333 0.00371 0.00705 3.09667 D12 -1.15760 -0.00002 0.00348 0.00383 0.00731 -1.15029 D13 -1.08159 -0.00005 0.00133 0.00494 0.00626 -1.07532 D14 1.00034 -0.00014 0.00215 0.00402 0.00617 1.00651 D15 3.03630 -0.00014 0.00230 0.00414 0.00643 3.04274 D16 -3.13241 0.00031 0.00363 0.01026 0.01389 -3.11852 D17 -1.05048 0.00022 0.00445 0.00934 0.01379 -1.03669 D18 0.98548 0.00022 0.00460 0.00945 0.01405 0.99954 D19 0.87870 -0.00017 0.00351 -0.00370 -0.00019 0.87851 D20 -1.22313 -0.00024 0.00446 -0.00183 0.00263 -1.22050 D21 3.01103 -0.00013 0.00518 0.00145 0.00663 3.01766 D22 -1.20610 -0.00011 0.00451 -0.00342 0.00109 -1.20502 D23 2.97525 -0.00018 0.00546 -0.00155 0.00391 2.97916 D24 0.92622 -0.00007 0.00617 0.00173 0.00791 0.93413 D25 3.00892 0.00041 0.00272 0.00543 0.00816 3.01708 D26 0.90708 0.00034 0.00367 0.00731 0.01098 0.91807 D27 -1.14195 0.00045 0.00439 0.01058 0.01498 -1.12697 D28 -2.49816 0.00033 0.00275 0.03180 0.03456 -2.46361 D29 0.66995 0.00021 0.00294 0.03033 0.03326 0.70322 D30 -0.43586 0.00018 0.00050 0.03256 0.03306 -0.40280 D31 2.73225 0.00006 0.00068 0.03109 0.03177 2.76402 D32 1.64035 -0.00008 0.00150 0.02663 0.02812 1.66848 D33 -1.47472 -0.00020 0.00168 0.02515 0.02683 -1.44789 D34 0.79209 -0.00001 -0.00239 -0.05613 -0.05851 0.73359 D35 -2.40289 -0.00003 -0.00210 -0.06193 -0.06403 -2.46693 D36 -1.29897 -0.00007 0.00015 -0.05954 -0.05939 -1.35835 D37 1.78923 -0.00009 0.00043 -0.06534 -0.06491 1.72432 D38 2.91928 -0.00004 -0.00161 -0.05770 -0.05932 2.85996 D39 -0.27571 -0.00007 -0.00133 -0.06351 -0.06485 -0.34055 D40 -0.96661 0.00006 -0.00057 0.00495 0.00439 -0.96222 D41 1.19528 0.00014 -0.00155 0.00581 0.00427 1.19955 D42 -3.05098 0.00011 -0.00190 0.00497 0.00307 -3.04791 D43 1.12527 -0.00003 -0.00011 0.00156 0.00146 1.12673 D44 -2.99602 0.00006 -0.00108 0.00241 0.00133 -2.99469 D45 -0.95910 0.00002 -0.00144 0.00158 0.00014 -0.95896 D46 -3.09457 -0.00022 -0.00218 -0.00131 -0.00349 -3.09806 D47 -0.93267 -0.00013 -0.00316 -0.00046 -0.00362 -0.93629 D48 1.10425 -0.00017 -0.00351 -0.00130 -0.00482 1.09944 D49 1.03879 0.00000 -0.00255 -0.00148 -0.00402 1.03477 D50 -3.05657 0.00000 -0.00281 -0.00159 -0.00440 -3.06098 D51 -1.10366 -0.00010 -0.00198 -0.00224 -0.00421 -1.10787 D52 1.08415 -0.00011 -0.00225 -0.00235 -0.00459 1.07956 D53 3.13343 -0.00008 -0.00158 -0.00120 -0.00277 3.13065 D54 -0.96194 -0.00008 -0.00185 -0.00131 -0.00315 -0.96510 D55 -1.05991 -0.00007 0.00158 -0.00358 -0.00200 -1.06191 D56 3.13193 0.00002 0.00125 -0.00274 -0.00149 3.13044 D57 1.08878 0.00007 0.00104 -0.00207 -0.00103 1.08775 D58 3.03656 -0.00001 0.00182 -0.00313 -0.00131 3.03524 D59 0.94520 0.00008 0.00149 -0.00230 -0.00081 0.94440 D60 -1.09794 0.00013 0.00128 -0.00163 -0.00034 -1.09828 D61 1.01907 0.00003 0.00029 0.00188 0.00218 1.02124 D62 3.09030 -0.00004 -0.00027 0.00084 0.00057 3.09087 D63 -1.08586 0.00000 -0.00003 0.00133 0.00130 -1.08456 D64 -3.08422 0.00005 0.00046 0.00149 0.00194 -3.08228 D65 -1.01299 -0.00002 -0.00011 0.00045 0.00034 -1.01265 D66 1.09403 0.00001 0.00013 0.00094 0.00107 1.09510 D67 -3.13913 -0.00007 -0.00067 -0.00417 -0.00484 3.13922 D68 0.02847 -0.00017 -0.00050 -0.00553 -0.00603 0.02244 D69 -1.50017 -0.00011 0.00123 -0.02590 -0.02467 -1.52484 D70 0.64865 -0.00001 0.00187 -0.02696 -0.02510 0.62355 D71 2.68421 -0.00010 0.00158 -0.02580 -0.02421 2.65999 D72 1.17246 -0.00005 -0.00089 -0.00715 -0.00805 1.16441 D73 -3.02956 0.00000 -0.00056 -0.00623 -0.00679 -3.03635 D74 -0.94496 0.00005 0.00005 -0.00378 -0.00373 -0.94869 D75 -0.95090 -0.00006 -0.00194 -0.00429 -0.00623 -0.95713 D76 1.13027 0.00000 -0.00161 -0.00336 -0.00498 1.12530 D77 -3.06831 0.00005 -0.00100 -0.00092 -0.00192 -3.07023 D78 -3.08820 -0.00011 0.00028 -0.00874 -0.00845 -3.09665 D79 -1.00703 -0.00006 0.00061 -0.00782 -0.00720 -1.01423 D80 1.07757 -0.00001 0.00122 -0.00537 -0.00414 1.07343 D81 3.11024 -0.00008 0.00019 -0.00535 -0.00519 3.10506 D82 -0.02262 -0.00006 0.00052 -0.00343 -0.00293 -0.02554 D83 0.01954 -0.00001 -0.00008 0.00041 0.00032 0.01986 D84 -3.11332 0.00001 0.00025 0.00233 0.00259 -3.11074 D85 -3.11135 -0.00001 -0.00050 0.00369 0.00316 -3.10819 D86 0.01302 0.00001 -0.00014 0.00343 0.00327 0.01629 D87 -0.02187 0.00000 -0.00021 -0.00178 -0.00199 -0.02386 D88 3.10250 0.00002 0.00015 -0.00204 -0.00189 3.10061 D89 -0.00365 0.00002 0.00019 0.00113 0.00131 -0.00234 D90 3.13911 0.00001 0.00022 0.00043 0.00064 3.13976 D91 3.12933 0.00000 -0.00014 -0.00075 -0.00089 3.12844 D92 -0.01108 -0.00001 -0.00011 -0.00145 -0.00156 -0.01264 D93 -0.01047 -0.00001 -0.00001 -0.00130 -0.00130 -0.01177 D94 3.13859 -0.00002 -0.00010 -0.00170 -0.00180 3.13679 D95 3.12994 0.00000 -0.00003 -0.00059 -0.00063 3.12932 D96 -0.00418 -0.00001 -0.00012 -0.00100 -0.00113 -0.00531 D97 0.00816 0.00000 -0.00028 -0.00006 -0.00035 0.00781 D98 -3.12876 -0.00002 -0.00014 0.00006 -0.00009 -3.12884 D99 -3.14091 0.00001 -0.00019 0.00034 0.00015 -3.14075 D100 0.00536 0.00000 -0.00005 0.00047 0.00041 0.00578 D101 0.00838 0.00000 0.00040 0.00163 0.00203 0.01040 D102 -3.11625 -0.00001 0.00004 0.00189 0.00192 -3.11433 D103 -3.13785 0.00002 0.00026 0.00151 0.00177 -3.13609 D104 0.02070 0.00000 -0.00010 0.00177 0.00166 0.02236 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.221263 0.001800 NO RMS Displacement 0.045239 0.001200 NO Predicted change in Energy=-6.989152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019202 0.071108 -0.028256 2 6 0 0.020941 0.048107 1.524305 3 6 0 1.499285 0.059943 2.002626 4 6 0 2.327411 1.168052 1.343572 5 7 0 2.263437 1.087245 -0.116341 6 6 0 0.885026 1.205011 -0.586048 7 1 0 0.888189 1.150631 -1.682141 8 1 0 0.444037 2.188493 -0.319089 9 6 0 3.132602 2.068443 -0.745403 10 1 0 4.166259 1.911468 -0.415952 11 1 0 3.100614 1.946919 -1.834508 12 1 0 2.855270 3.115934 -0.509868 13 1 0 1.984768 2.155441 1.710713 14 1 0 3.376755 1.063683 1.647307 15 1 0 1.941817 -0.910425 1.751116 16 1 0 1.529619 0.171746 3.090601 17 6 0 -0.686832 1.304715 2.072889 18 8 0 -0.325204 1.929546 3.049855 19 8 0 -1.786454 1.622287 1.357126 20 6 0 -2.536594 2.788577 1.784886 21 6 0 -3.568418 2.429934 2.843350 22 1 0 -3.081118 2.112776 3.770260 23 1 0 -4.189350 3.306003 3.067536 24 1 0 -4.222780 1.624877 2.493007 25 1 0 -1.834327 3.540779 2.152672 26 1 0 -3.013117 3.150020 0.869730 27 6 0 -0.689847 -1.198728 2.094802 28 6 0 -0.486337 -2.461672 1.515616 29 6 0 -1.084647 -3.604910 2.042397 30 6 0 -1.903502 -3.517313 3.168236 31 6 0 -2.102673 -2.274899 3.765613 32 6 0 -1.498104 -1.132737 3.238178 33 1 0 -1.652748 -0.183260 3.742596 34 1 0 -2.728076 -2.187371 4.651292 35 1 0 -2.374384 -4.408056 3.577392 36 1 0 -0.907848 -4.568059 1.568743 37 1 0 0.155258 -2.567023 0.645790 38 1 0 0.435631 -0.868227 -0.402047 39 1 0 -1.004716 0.153635 -0.403365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552733 0.000000 3 C 2.513017 1.553845 0.000000 4 C 2.900522 2.570359 1.532334 0.000000 5 N 2.465134 2.966533 2.475742 1.463547 0.000000 6 C 1.531835 2.557080 2.896502 2.409414 1.460996 7 H 2.157741 3.499854 3.891085 3.350613 2.084959 8 H 2.179080 2.856285 3.321842 2.711612 2.136368 9 C 3.767878 4.349226 3.775375 2.413059 1.453931 10 H 4.553604 4.941697 4.048507 2.651406 2.095195 11 H 4.034392 4.936750 4.566019 3.362242 2.095710 12 H 4.188819 4.645735 4.182153 2.740096 2.149584 13 H 3.351404 2.886559 2.170718 1.107761 2.134672 14 H 3.881479 3.508278 2.158388 1.097393 2.085783 15 H 2.797502 2.158702 1.095768 2.152868 2.753456 16 H 3.466808 2.178229 1.094125 2.163610 3.414837 17 C 2.536746 1.543033 2.516646 3.104230 3.680232 18 O 3.612088 2.446821 2.814403 3.244632 4.175564 19 O 2.754239 2.402637 3.695088 4.138889 4.342694 20 C 4.147797 3.757534 4.876595 5.145814 5.435944 21 C 5.165385 4.505161 5.657322 6.213089 6.676310 22 H 5.311225 4.350854 5.321536 6.002791 6.687424 23 H 6.144948 5.542742 6.635625 7.071850 7.529835 24 H 5.173526 4.629659 5.952438 6.665950 7.012043 25 H 4.497847 4.004449 4.822002 4.858450 5.287713 26 H 4.413733 4.388147 5.585141 5.716114 5.750600 27 C 2.573442 1.544436 2.526866 3.907664 4.340128 28 C 3.009000 2.560546 3.246293 4.595831 4.776960 29 C 4.361100 3.851659 4.484355 5.908609 6.155172 30 C 5.176013 4.372437 5.072905 6.571351 7.025224 31 C 4.939589 3.863877 4.640443 6.111123 6.740660 32 C 3.797506 2.576674 3.454478 4.849508 5.507296 33 H 4.132728 2.788472 3.608595 4.839734 5.642879 34 H 5.877621 4.725727 5.471420 6.910703 7.639937 35 H 6.228391 5.459866 6.119495 7.628224 8.084020 36 H 4.993165 4.708887 5.234592 6.589429 6.699181 37 H 2.726276 2.762017 3.247825 4.376749 4.287067 38 H 1.093382 2.173125 2.788425 3.282142 2.691909 39 H 1.093584 2.186097 3.473844 3.896653 3.410987 6 7 8 9 10 6 C 0.000000 7 H 1.097446 0.000000 8 H 1.110395 1.769842 0.000000 9 C 2.412987 2.599470 2.724800 0.000000 10 H 3.360729 3.595532 3.733773 1.096187 0.000000 11 H 2.649134 2.356293 3.067940 1.096331 1.774586 12 H 2.745778 3.017624 2.590481 1.108886 1.782765 13 H 2.718062 3.704536 2.548537 2.712489 3.056326 14 H 3.349114 4.157613 3.705772 2.606571 2.366240 15 H 3.324787 4.140692 4.016514 4.065000 4.196117 16 H 3.873098 4.914134 4.107523 4.569676 4.719578 17 C 3.090409 4.074885 2.789532 4.807715 5.487711 18 O 3.899923 4.946799 3.465339 5.136117 5.673216 19 O 3.329692 4.075944 2.846994 5.368127 6.217895 20 C 4.453818 5.141234 3.697428 6.249859 7.109237 21 C 5.752771 6.479046 5.114598 7.610091 8.409345 22 H 5.960851 6.812473 5.399558 7.681373 8.371939 23 H 6.596373 7.279180 5.846908 8.347517 9.159455 24 H 5.978841 6.616553 5.477657 8.048956 8.883701 25 H 4.511239 5.275480 3.623427 5.936075 6.727519 26 H 4.593242 5.072454 3.780177 6.445799 7.398001 27 C 3.930030 4.719638 4.311129 5.775143 6.289592 28 C 4.443218 5.016343 5.084857 6.223412 6.670978 29 C 5.824403 6.354481 6.440265 7.598944 8.002869 30 C 6.646117 7.287619 7.087214 8.478182 8.897193 31 C 6.322425 7.096304 6.564479 8.162229 8.620362 32 C 5.076325 5.926019 5.239908 6.896369 7.396273 33 H 5.206222 6.137051 5.149661 6.936272 7.452667 34 H 7.210581 8.020723 7.342695 9.032375 9.487322 35 H 7.711323 8.319018 8.163365 9.537216 9.932934 36 H 6.417621 6.818901 7.144404 8.107013 8.465804 37 H 4.034628 4.447179 4.861000 5.682212 6.105105 38 H 2.129349 2.432948 3.057858 4.001946 4.652363 39 H 2.170228 2.492460 2.499327 4.571748 5.461603 11 12 13 14 15 11 H 0.000000 12 H 1.783666 0.000000 13 H 3.722524 2.571245 0.000000 14 H 3.602693 3.022761 1.770193 0.000000 15 H 4.729051 4.707230 3.066434 2.442730 0.000000 16 H 5.465891 4.836215 2.458922 2.508099 1.770657 17 C 5.479501 4.743168 2.827076 4.092916 3.452562 18 O 5.966032 4.918797 2.679608 4.052328 3.858957 19 O 5.845968 5.221327 3.825101 5.201439 4.524363 20 C 6.751779 5.869009 4.566079 6.161322 5.808608 21 C 8.160371 7.278629 5.674160 7.178621 6.535569 22 H 8.345942 7.386916 5.468707 6.878346 6.200529 23 H 8.889360 7.903203 6.425301 8.018167 7.556616 24 H 8.512532 7.831941 6.279103 7.667012 6.706744 25 H 6.541532 5.409430 4.086560 5.791958 5.850960 26 H 6.792501 6.028468 5.164813 6.766675 6.466485 27 C 6.300965 6.161856 4.307150 4.675041 2.669624 28 C 6.597364 6.810185 5.240435 5.231534 2.890978 29 C 7.960503 8.197973 6.535516 6.469619 4.062583 30 C 8.940159 8.954012 7.030160 7.154010 4.857012 31 C 8.732657 8.480685 6.368493 6.757032 4.719945 32 C 7.507638 7.144993 5.027491 5.578475 3.754176 33 H 7.631265 7.020710 4.778033 5.589366 4.173208 34 H 9.650470 9.270187 7.051093 7.540705 5.643537 35 H 9.982483 10.033215 8.097296 8.169502 5.847931 36 H 8.372265 8.804854 7.320713 7.076759 4.640273 37 H 5.933184 6.397001 5.175214 4.956119 2.675417 38 H 4.132690 4.662599 4.000769 4.072142 2.628020 39 H 4.702954 4.866832 4.172957 4.922472 3.802114 16 17 18 19 20 16 H 0.000000 17 C 2.689240 0.000000 18 O 2.555756 1.214764 0.000000 19 O 4.013147 1.349940 2.257210 0.000000 20 C 5.008671 2.388809 2.688555 1.451179 0.000000 21 C 5.581266 3.187987 3.288080 2.456940 1.521063 22 H 5.048606 3.044114 2.854403 2.782076 2.166777 23 H 6.521557 4.154769 4.102021 3.396220 2.155115 24 H 5.963120 3.575182 3.948924 2.688106 2.167685 25 H 4.852445 2.514575 2.382952 2.077449 1.092818 26 H 5.868461 3.203801 3.669793 2.018966 1.093264 27 C 2.792104 2.503541 3.291078 3.115259 4.405125 28 C 3.671450 3.812666 4.654315 4.288840 5.642799 29 C 4.711290 4.925810 5.676437 5.318432 6.561337 30 C 5.039990 5.092349 5.672152 5.450625 6.486811 31 C 4.431169 4.205182 4.620505 4.592261 5.454389 32 C 3.300085 2.820857 3.284621 3.348382 4.308970 33 H 3.267811 2.436182 2.589636 2.994720 3.666828 34 H 5.111668 4.796822 5.028658 5.123639 5.745694 35 H 6.037615 6.143868 6.681515 6.452928 7.418283 36 H 5.542838 5.898516 6.689697 6.255967 7.537880 37 H 3.920055 4.211423 5.121476 4.671891 6.101317 38 H 3.804859 3.479499 4.507997 3.772932 5.195096 39 H 4.316362 2.749158 3.942122 2.422268 3.752068 21 22 23 24 25 21 C 0.000000 22 H 1.094172 0.000000 23 H 1.096956 1.773638 0.000000 24 H 1.095010 1.781239 1.776904 0.000000 25 H 2.172115 2.492042 2.537367 3.080782 0.000000 26 H 2.173030 3.081164 2.497640 2.534635 1.785546 27 C 4.691874 4.414906 5.786652 4.540146 4.876075 28 C 5.932108 5.722052 7.027577 5.622827 6.184847 29 C 6.574951 6.297883 7.645313 6.115684 7.185753 30 C 6.184435 5.783347 7.196727 5.681294 7.131116 31 C 5.013425 4.495449 5.999000 4.617643 6.041167 32 C 4.139409 3.649985 5.193682 3.947603 4.809690 33 H 3.362620 2.704216 4.366350 3.381699 4.053306 34 H 5.029347 4.403648 5.900912 4.628776 6.312970 35 H 6.980161 6.561853 7.941081 6.402245 8.093545 36 H 7.594417 7.362291 8.661149 7.084878 8.182456 37 H 6.607921 6.491298 7.696292 6.336517 6.598059 38 H 6.119059 6.217881 7.131105 6.024757 5.578408 39 H 4.721786 5.056562 5.668022 4.572686 4.323693 26 27 28 29 30 26 H 0.000000 27 C 5.080354 0.000000 28 C 6.188124 1.404243 0.000000 29 C 7.122024 2.438919 1.393724 0.000000 30 C 7.139167 2.828614 2.419481 1.394887 0.000000 31 C 6.216493 2.438407 2.776673 2.403077 1.392882 32 C 5.123164 1.401765 2.399367 2.777136 2.419802 33 H 4.605943 2.161847 3.392804 3.862785 3.392444 34 H 6.547457 3.415763 3.864337 3.393613 2.155950 35 H 8.053814 3.916060 3.406473 2.159786 1.087457 36 H 8.030537 3.417112 2.148805 1.087778 2.157260 37 H 6.540132 2.164733 1.085974 2.136606 3.391796 38 H 5.445879 2.758657 2.658293 3.971899 5.023556 39 H 3.825280 2.858123 3.284971 4.484953 5.200001 31 32 33 34 35 31 C 0.000000 32 C 1.395788 0.000000 33 H 2.139607 1.086213 0.000000 34 H 1.087758 2.149877 2.449187 0.000000 35 H 2.158614 3.407440 4.289167 2.491948 0.000000 36 H 3.392996 3.864823 4.950452 4.299188 2.492187 37 H 3.862238 3.392825 4.305975 4.949929 4.287515 38 H 5.078494 4.130441 4.691330 6.106179 6.021836 39 H 4.948097 3.893459 4.209802 5.830938 6.207370 36 37 38 39 36 H 0.000000 37 H 2.446668 0.000000 38 H 4.402012 2.015559 0.000000 39 H 5.117909 3.138192 1.766014 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.934131 -0.664986 -1.272726 2 6 0 0.178705 -0.370571 0.051522 3 6 0 0.897414 -1.139071 1.194894 4 6 0 2.410356 -0.896757 1.213249 5 7 0 3.019025 -1.216706 -0.078698 6 6 0 2.438236 -0.404389 -1.145156 7 1 0 2.931592 -0.669971 -2.088794 8 1 0 2.625555 0.678109 -0.983642 9 6 0 4.466881 -1.091689 -0.033974 10 1 0 4.871727 -1.759042 0.735679 11 1 0 4.893880 -1.387492 -0.999434 12 1 0 4.812085 -0.062349 0.191687 13 1 0 2.614677 0.150852 1.509734 14 1 0 2.869335 -1.537508 1.976824 15 1 0 0.711628 -2.209124 1.049374 16 1 0 0.464017 -0.850107 2.157068 17 6 0 0.227007 1.139781 0.363695 18 8 0 0.368075 1.610932 1.474446 19 8 0 0.062222 1.893544 -0.744017 20 6 0 0.086678 3.334051 -0.570059 21 6 0 -1.293066 3.877939 -0.232235 22 1 0 -1.618501 3.529249 0.752508 23 1 0 -1.264784 4.974364 -0.213059 24 1 0 -2.029179 3.565698 -0.980359 25 1 0 0.812915 3.580218 0.208550 26 1 0 0.440161 3.713314 -1.532574 27 6 0 -1.301244 -0.808460 -0.005792 28 6 0 -1.659490 -2.031715 -0.595034 29 6 0 -2.984259 -2.464069 -0.617960 30 6 0 -3.990564 -1.684149 -0.048059 31 6 0 -3.650690 -0.475816 0.555709 32 6 0 -2.322279 -0.048135 0.581011 33 1 0 -2.086996 0.886403 1.082147 34 1 0 -4.419118 0.141165 1.016222 35 1 0 -5.025131 -2.018483 -0.069353 36 1 0 -3.228444 -3.416174 -1.083934 37 1 0 -0.899138 -2.668986 -1.036726 38 1 0 0.809021 -1.720059 -1.530900 39 1 0 0.512239 -0.070731 -2.088075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5305132 0.3432142 0.2425369 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1392.2164607725 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.40D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.001438 -0.001187 -0.008101 Ang= -0.95 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) = -789.449708052 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 -0.000298091 0.000118884 0.000103058 2 6 0.000115276 -0.000199333 -0.000016952 3 6 -0.000098564 0.000052562 0.000095470 4 6 -0.000093415 0.000558908 0.000586826 5 7 0.000191941 -0.000348398 -0.000182173 6 6 -0.000289790 0.000118387 -0.000131086 7 1 -0.000046485 -0.000047182 0.000374382 8 1 -0.000038297 0.000045932 -0.000126603 9 6 0.000187371 0.000174524 -0.000167400 10 1 -0.000244902 0.000067392 -0.000051954 11 1 0.000013545 0.000066375 0.000261920 12 1 0.000093218 -0.000151933 -0.000062593 13 1 0.000114501 -0.000151286 -0.000020986 14 1 -0.000324428 -0.000213117 -0.000075266 15 1 -0.000321877 -0.000015875 0.000010050 16 1 0.000163445 0.000156037 -0.000432852 17 6 0.000788647 -0.000091844 0.000484578 18 8 -0.000310756 -0.000106730 -0.000458792 19 8 -0.000627541 0.000988746 -0.000024648 20 6 0.000338112 -0.000777431 -0.000146141 21 6 -0.000203004 0.000173519 0.000289360 22 1 -0.000118338 0.000075137 -0.000320567 23 1 0.000312438 -0.000314145 -0.000177892 24 1 0.000126159 0.000152184 0.000033739 25 1 -0.000190883 -0.000150500 -0.000151454 26 1 0.000174678 -0.000152202 0.000200994 27 6 0.000438655 -0.000295892 -0.000914842 28 6 0.000667739 0.000479104 -0.000789879 29 6 -0.000114814 -0.001041245 -0.000082520 30 6 -0.000329941 -0.001135438 0.000139587 31 6 -0.000444544 0.000384554 0.000859294 32 6 -0.000272274 0.000996629 0.001002884 33 1 0.000153209 -0.000455339 -0.000391372 34 1 0.000308664 -0.000032271 -0.000425033 35 1 0.000227837 0.000432485 -0.000195224 36 1 -0.000069892 0.000460558 0.000201590 37 1 -0.000547782 0.000127272 0.000369202 38 1 0.000138844 -0.000090221 0.000283233 39 1 0.000431339 0.000141194 0.000050059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135438 RMS 0.000372179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098927 RMS 0.000212125 Search for a local minimum. Step number 7 out of a maximum of 227 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 3 4 5 6 7 DE= -1.00D-04 DEPred=-6.99D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.1741D+00 5.5481D-01 Trust test= 1.44D+00 RLast= 1.85D-01 DXMaxT set to 6.98D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00013 0.00307 0.00335 0.00514 0.00544 Eigenvalues --- 0.00944 0.01059 0.01288 0.01763 0.02051 Eigenvalues --- 0.02154 0.02236 0.02786 0.02808 0.02829 Eigenvalues --- 0.02858 0.02865 0.02871 0.02874 0.02882 Eigenvalues --- 0.03765 0.04249 0.04278 0.04668 0.04932 Eigenvalues --- 0.04995 0.05066 0.05360 0.05456 0.05528 Eigenvalues --- 0.05671 0.05814 0.05819 0.06546 0.07132 Eigenvalues --- 0.07188 0.07531 0.07655 0.08232 0.08593 Eigenvalues --- 0.08907 0.09304 0.09446 0.09810 0.11892 Eigenvalues --- 0.12667 0.13146 0.13883 0.15118 0.15455 Eigenvalues --- 0.15974 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.16018 0.16105 Eigenvalues --- 0.16552 0.17936 0.19598 0.21935 0.22000 Eigenvalues --- 0.22122 0.23462 0.24202 0.25076 0.25887 Eigenvalues --- 0.26693 0.27155 0.27380 0.28118 0.28797 Eigenvalues --- 0.29041 0.29471 0.30927 0.31722 0.31828 Eigenvalues --- 0.31891 0.31963 0.31967 0.32006 0.32055 Eigenvalues --- 0.32087 0.32092 0.32123 0.32132 0.32133 Eigenvalues --- 0.32180 0.32245 0.32626 0.32839 0.33216 Eigenvalues --- 0.33247 0.33434 0.33961 0.35652 0.36201 Eigenvalues --- 0.37256 0.39416 0.47327 0.50215 0.50468 Eigenvalues --- 0.52057 0.55556 0.56573 0.57076 0.80961 Eigenvalues --- 1.01978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.73187215D-05. EnCoef did 6 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.36601 0.00000 0.17476 0.24110 0.21813 Iteration 1 RMS(Cart)= 0.38715582 RMS(Int)= 0.28731392 Iteration 2 RMS(Cart)= 0.17753659 RMS(Int)= 0.24317214 Iteration 3 RMS(Cart)= 0.12784248 RMS(Int)= 0.20650824 Iteration 4 RMS(Cart)= 0.12111775 RMS(Int)= 0.17337881 Iteration 5 RMS(Cart)= 0.11872570 RMS(Int)= 0.14014375 Iteration 6 RMS(Cart)= 0.11811128 RMS(Int)= 0.10692647 Iteration 7 RMS(Cart)= 0.11775362 RMS(Int)= 0.07375083 Iteration 8 RMS(Cart)= 0.11756000 RMS(Int)= 0.04070885 Iteration 9 RMS(Cart)= 0.11751209 RMS(Int)= 0.00933219 Iteration 10 RMS(Cart)= 0.02625700 RMS(Int)= 0.00242237 Iteration 11 RMS(Cart)= 0.00050300 RMS(Int)= 0.00240871 Iteration 12 RMS(Cart)= 0.00000027 RMS(Int)= 0.00240871 Iteration 1 RMS(Cart)= 0.36740290 RMS(Int)= 0.25225733 Iteration 2 RMS(Cart)= 0.16461805 RMS(Int)= 0.20936461 Iteration 3 RMS(Cart)= 0.12436555 RMS(Int)= 0.17421285 Iteration 4 RMS(Cart)= 0.11868090 RMS(Int)= 0.14103912 Iteration 5 RMS(Cart)= 0.11875541 RMS(Int)= 0.10784267 Iteration 6 RMS(Cart)= 0.11836248 RMS(Int)= 0.07466218 Iteration 7 RMS(Cart)= 0.11807279 RMS(Int)= 0.04160440 Iteration 8 RMS(Cart)= 0.11791672 RMS(Int)= 0.00996705 Iteration 9 RMS(Cart)= 0.02938705 RMS(Int)= 0.00195212 Iteration 10 RMS(Cart)= 0.00063026 RMS(Int)= 0.00192383 Iteration 11 RMS(Cart)= 0.00000035 RMS(Int)= 0.00192383 ITry= 2 IFail=0 DXMaxC= 5.07D+00 DCOld= 5.37D+00 DXMaxT= 6.98D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.34546358 RMS(Int)= 0.21740009 Iteration 2 RMS(Cart)= 0.15404526 RMS(Int)= 0.17598900 Iteration 3 RMS(Cart)= 0.12082358 RMS(Int)= 0.14202053 Iteration 4 RMS(Cart)= 0.11927855 RMS(Int)= 0.10883214 Iteration 5 RMS(Cart)= 0.11897496 RMS(Int)= 0.07565386 Iteration 6 RMS(Cart)= 0.11862906 RMS(Int)= 0.04258441 Iteration 7 RMS(Cart)= 0.11839613 RMS(Int)= 0.01073907 Iteration 8 RMS(Cart)= 0.03288241 RMS(Int)= 0.00155206 Iteration 9 RMS(Cart)= 0.00078682 RMS(Int)= 0.00149310 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.00149310 ITry= 3 IFail=0 DXMaxC= 4.68D+00 DCOld= 5.07D+00 DXMaxT= 6.98D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.31932777 RMS(Int)= 0.18271351 Iteration 2 RMS(Cart)= 0.14870934 RMS(Int)= 0.14319754 Iteration 3 RMS(Cart)= 0.12042373 RMS(Int)= 0.10983522 Iteration 4 RMS(Cart)= 0.11967343 RMS(Int)= 0.07666055 Iteration 5 RMS(Cart)= 0.11921710 RMS(Int)= 0.04358089 Iteration 6 RMS(Cart)= 0.11891210 RMS(Int)= 0.01157642 Iteration 7 RMS(Cart)= 0.03650763 RMS(Int)= 0.00123615 Iteration 8 RMS(Cart)= 0.00096572 RMS(Int)= 0.00111662 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00111662 ITry= 4 IFail=0 DXMaxC= 4.20D+00 DCOld= 4.68D+00 DXMaxT= 6.98D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.28865484 RMS(Int)= 0.14830731 Iteration 2 RMS(Cart)= 0.13804384 RMS(Int)= 0.11092036 Iteration 3 RMS(Cart)= 0.11968601 RMS(Int)= 0.07764567 Iteration 4 RMS(Cart)= 0.11972664 RMS(Int)= 0.04458406 Iteration 5 RMS(Cart)= 0.11942134 RMS(Int)= 0.01245626 Iteration 6 RMS(Cart)= 0.04021825 RMS(Int)= 0.00102689 Iteration 7 RMS(Cart)= 0.00116651 RMS(Int)= 0.00079446 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00079446 ITry= 5 IFail=0 DXMaxC= 3.64D+00 DCOld= 4.20D+00 DXMaxT= 6.98D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25622335 RMS(Int)= 0.11428396 Iteration 2 RMS(Cart)= 0.12771652 RMS(Int)= 0.07881165 Iteration 3 RMS(Cart)= 0.12014144 RMS(Int)= 0.04567302 Iteration 4 RMS(Cart)= 0.11987806 RMS(Int)= 0.01344368 Iteration 5 RMS(Cart)= 0.04429501 RMS(Int)= 0.00095444 Iteration 6 RMS(Cart)= 0.00140798 RMS(Int)= 0.00052679 Iteration 7 RMS(Cart)= 0.00000128 RMS(Int)= 0.00052679 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052679 ITry= 6 IFail=0 DXMaxC= 3.02D+00 DCOld= 3.64D+00 DXMaxT= 6.98D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22646125 RMS(Int)= 0.08107348 Iteration 2 RMS(Cart)= 0.12183390 RMS(Int)= 0.04693706 Iteration 3 RMS(Cart)= 0.12047484 RMS(Int)= 0.01459360 Iteration 4 RMS(Cart)= 0.04897570 RMS(Int)= 0.00102864 Iteration 5 RMS(Cart)= 0.00171372 RMS(Int)= 0.00031405 Iteration 6 RMS(Cart)= 0.00000191 RMS(Int)= 0.00031405 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031405 ITry= 7 IFail=0 DXMaxC= 2.36D+00 DCOld= 3.02D+00 DXMaxT= 6.98D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93424 -0.00046 0.00177 -0.04935 -0.01809 2.91615 R2 2.89475 -0.00010 -0.00143 0.03306 0.01156 2.90631 R3 2.06619 0.00003 -0.00066 0.01656 0.00597 2.07216 R4 2.06657 -0.00041 -0.00239 0.04096 0.01399 2.08056 R5 2.93634 -0.00044 -0.00168 0.01390 0.00381 2.94015 R6 2.91591 -0.00039 -0.00186 -0.01196 -0.00664 2.90927 R7 2.91856 -0.00003 -0.00197 0.01443 0.00380 2.92236 R8 2.89569 -0.00022 -0.00157 0.02970 0.01054 2.90623 R9 2.07070 -0.00012 -0.00168 0.02884 0.00986 2.08056 R10 2.06760 -0.00041 -0.00199 0.03264 0.01106 2.07866 R11 2.76570 0.00011 0.00161 -0.03275 -0.01138 2.75432 R12 2.09336 -0.00018 -0.00065 0.00827 0.00266 2.09603 R13 2.07377 -0.00031 -0.00169 0.02136 0.00685 2.08062 R14 2.76088 0.00013 0.00173 -0.03256 -0.01121 2.74968 R15 2.74753 0.00015 0.00105 -0.02013 -0.00700 2.74053 R16 2.07387 -0.00037 -0.00167 0.01833 0.00566 2.07953 R17 2.09834 0.00003 -0.00054 0.00966 0.00333 2.10167 R18 2.07149 -0.00026 -0.00140 0.01987 0.00655 2.07804 R19 2.07176 -0.00027 -0.00143 0.02009 0.00660 2.07837 R20 2.09549 -0.00018 -0.00093 0.01287 0.00422 2.09971 R21 2.29557 -0.00051 -0.00173 0.02177 0.00698 2.30255 R22 2.55102 0.00027 0.00314 -0.05291 -0.01802 2.53300 R23 2.74233 -0.00110 -0.00606 0.04774 0.01304 2.75537 R24 2.87439 -0.00021 0.00031 -0.00940 -0.00345 2.87094 R25 2.06513 -0.00027 -0.00050 0.00659 0.00213 2.06726 R26 2.06597 -0.00030 -0.00151 0.02124 0.00698 2.07295 R27 2.06769 -0.00034 -0.00232 0.03698 0.01247 2.08015 R28 2.07295 -0.00046 -0.00222 0.02575 0.00808 2.08103 R29 2.06927 -0.00020 -0.00085 0.01338 0.00450 2.07377 R30 2.65364 -0.00001 0.00189 -0.04582 -0.01638 2.63725 R31 2.64895 0.00070 0.00101 -0.01656 -0.00557 2.64338 R32 2.63376 0.00080 0.00178 -0.02488 -0.00817 2.62559 R33 2.05219 -0.00063 -0.00210 0.02171 0.00658 2.05878 R34 2.63596 0.00031 0.00171 -0.03046 -0.01052 2.62543 R35 2.05560 -0.00050 -0.00249 0.03170 0.01019 2.06579 R36 2.63216 0.00075 0.00176 -0.02249 -0.00729 2.62487 R37 2.05500 -0.00053 -0.00264 0.03544 0.01153 2.06653 R38 2.63766 0.00034 0.00197 -0.03630 -0.01254 2.62511 R39 2.05557 -0.00053 -0.00257 0.03239 0.01039 2.06595 R40 2.05264 -0.00060 -0.00333 0.05259 0.01771 2.07035 A1 1.95457 0.00011 0.00378 -0.04684 -0.01590 1.93868 A2 1.90570 -0.00023 -0.00908 0.13037 0.04254 1.94824 A3 1.92318 0.00009 -0.00078 0.06980 0.02712 1.95031 A4 1.87148 0.00011 0.00698 -0.15694 -0.05518 1.81630 A5 1.92671 -0.00020 -0.00346 0.06312 0.02222 1.94894 A6 1.87986 0.00011 0.00256 -0.06531 -0.02431 1.85556 A7 1.88467 0.00003 0.00320 -0.06217 -0.02178 1.86289 A8 1.92081 -0.00018 0.00357 -0.06233 -0.02052 1.90029 A9 1.96145 0.00011 -0.00996 0.21565 0.07641 2.03786 A10 1.89733 0.00005 -0.00681 0.12121 0.04119 1.93852 A11 1.90742 -0.00004 0.00562 -0.08586 -0.02809 1.87933 A12 1.89128 0.00002 0.00437 -0.12606 -0.04565 1.84563 A13 1.96848 0.00014 -0.00025 0.03419 0.01275 1.98123 A14 1.88266 -0.00028 -0.00004 -0.04258 -0.01698 1.86568 A15 1.91055 0.00015 -0.00036 0.06057 0.02365 1.93420 A16 1.90013 0.00024 0.00142 -0.03025 -0.01049 1.88964 A17 1.91644 -0.00031 -0.00324 0.04251 0.01327 1.92971 A18 1.88340 0.00006 0.00262 -0.07180 -0.02593 1.85747 A19 1.94494 -0.00014 -0.00044 0.01078 0.00356 1.94851 A20 1.91226 0.00007 0.00216 -0.01239 -0.00259 1.90966 A21 1.90599 -0.00011 -0.00307 0.02155 0.00549 1.91148 A22 1.94582 0.00011 0.00226 -0.01770 -0.00484 1.94098 A23 1.88877 0.00004 -0.00198 0.01843 0.00558 1.89434 A24 1.86378 0.00003 0.00090 -0.02067 -0.00740 1.85638 A25 1.93637 -0.00004 -0.00062 0.00715 0.00193 1.93830 A26 1.94787 -0.00001 -0.00059 -0.00460 -0.00212 1.94574 A27 1.95036 0.00006 -0.00093 0.00736 0.00201 1.95237 A28 1.93535 -0.00016 0.00212 -0.03490 -0.01235 1.92300 A29 1.90565 -0.00001 -0.00127 0.00397 0.00063 1.90628 A30 1.92155 0.00006 -0.00032 0.02885 0.01120 1.93275 A31 1.89061 0.00002 -0.00181 0.01976 0.00627 1.89688 A32 1.94851 0.00014 0.00143 -0.01031 -0.00252 1.94599 A33 1.85996 -0.00005 -0.00035 -0.00592 -0.00281 1.85715 A34 1.91456 -0.00001 -0.00024 0.01005 0.00378 1.91834 A35 1.91512 0.00004 -0.00003 0.00773 0.00306 1.91819 A36 1.97804 0.00006 0.00033 -0.00864 -0.00313 1.97491 A37 1.88620 0.00000 0.00125 -0.03408 -0.01238 1.87382 A38 1.88312 -0.00005 -0.00067 0.01173 0.00402 1.88713 A39 1.88433 -0.00005 -0.00058 0.01157 0.00405 1.88838 A40 2.17519 0.00052 0.00099 -0.01769 -0.00578 2.16941 A41 1.95704 -0.00052 -0.00016 -0.05301 -0.02107 1.93597 A42 2.15067 0.00001 -0.00266 0.06950 0.02543 2.17609 A43 2.04187 0.00021 -0.00048 -0.00218 -0.00135 2.04052 A44 1.94580 0.00022 0.00993 -0.17293 -0.05916 1.88664 A45 1.89675 -0.00006 -0.00018 0.01162 0.00456 1.90130 A46 1.81756 -0.00014 -0.00414 0.06124 0.02045 1.83801 A47 1.94338 -0.00002 -0.00240 0.05952 0.02114 1.96453 A48 1.94419 0.00000 -0.00208 0.03812 0.01311 1.95730 A49 1.91161 -0.00001 -0.00131 0.00221 -0.00077 1.91084 A50 1.93449 -0.00002 0.00085 -0.00013 0.00068 1.93516 A51 1.91547 -0.00014 -0.00579 0.10793 0.03718 1.95265 A52 1.93487 -0.00001 0.00022 -0.01105 -0.00438 1.93050 A53 1.88647 0.00009 0.00214 -0.03851 -0.01341 1.87306 A54 1.90082 0.00003 0.00343 -0.07150 -0.02526 1.87557 A55 1.89050 0.00007 -0.00082 0.01170 0.00363 1.89413 A56 2.10252 0.00045 -0.00632 0.15220 0.05394 2.15646 A57 2.12781 -0.00057 0.00596 -0.15442 -0.05607 2.07175 A58 2.05142 0.00012 0.00073 -0.00562 -0.00172 2.04969 A59 2.11721 -0.00005 -0.00014 -0.00110 -0.00049 2.11672 A60 2.09813 -0.00001 -0.00196 0.04539 0.01612 2.11426 A61 2.06779 0.00006 0.00212 -0.04471 -0.01586 2.05193 A62 2.10083 0.00005 -0.00024 0.00576 0.00207 2.10290 A63 2.08512 -0.00005 -0.00035 0.00555 0.00186 2.08698 A64 2.09724 0.00001 0.00059 -0.01130 -0.00394 2.09330 A65 2.07843 -0.00006 -0.00004 -0.00105 -0.00052 2.07791 A66 2.10184 0.00003 0.00019 -0.00335 -0.00112 2.10072 A67 2.10289 0.00003 -0.00016 0.00446 0.00165 2.10454 A68 2.10122 -0.00001 0.00050 -0.01026 -0.00362 2.09760 A69 2.09808 0.00002 0.00013 -0.00453 -0.00167 2.09641 A70 2.08387 0.00000 -0.00062 0.01475 0.00528 2.08915 A71 2.11700 -0.00005 -0.00075 0.01127 0.00382 2.12082 A72 2.09673 -0.00013 0.00005 -0.00423 -0.00169 2.09504 A73 2.06933 0.00017 0.00072 -0.00721 -0.00219 2.06714 D1 -0.90192 -0.00004 0.01123 -0.16128 -0.05289 -0.95481 D2 1.16668 -0.00006 0.00693 -0.08723 -0.02761 1.13908 D3 -3.00702 -0.00008 0.00826 -0.14641 -0.05001 -3.05703 D4 1.16809 0.00002 0.01628 -0.30042 -0.10428 1.06381 D5 -3.04650 0.00000 0.01199 -0.22637 -0.07899 -3.12549 D6 -0.93701 -0.00002 0.01331 -0.28555 -0.10140 -1.03841 D7 -3.05374 0.00007 0.01351 -0.26015 -0.09023 3.13922 D8 -0.98514 0.00004 0.00922 -0.18610 -0.06494 -1.05008 D9 1.12435 0.00002 0.01054 -0.24528 -0.08734 1.03700 D10 1.01484 0.00002 -0.01171 0.19718 0.06718 1.08201 D11 3.09667 -0.00006 -0.01345 0.20267 0.06775 -3.11877 D12 -1.15029 -0.00008 -0.01480 0.21436 0.07119 -1.07910 D13 -1.07532 0.00017 -0.00728 0.16540 0.05860 -1.01672 D14 1.00651 0.00009 -0.00902 0.17089 0.05918 1.06568 D15 3.04274 0.00007 -0.01037 0.18258 0.06261 3.10535 D16 -3.11852 0.00008 -0.01251 0.29986 0.10727 -3.01125 D17 -1.03669 0.00000 -0.01424 0.30534 0.10785 -0.92884 D18 0.99954 -0.00002 -0.01560 0.31704 0.11128 1.11082 D19 0.87851 0.00004 -0.00452 0.03785 0.01041 0.88893 D20 -1.22050 -0.00015 -0.00610 0.08320 0.02716 -1.19333 D21 3.01766 -0.00015 -0.00900 0.15981 0.05506 3.07271 D22 -1.20502 0.00021 -0.00675 0.07970 0.02486 -1.18015 D23 2.97916 0.00002 -0.00833 0.12505 0.04161 3.02077 D24 0.93413 0.00002 -0.01123 0.20165 0.06951 1.00363 D25 3.01708 0.00017 -0.01127 0.21040 0.07286 3.08994 D26 0.91807 -0.00002 -0.01285 0.25575 0.08961 1.00768 D27 -1.12697 -0.00002 -0.01575 0.33236 0.11750 -1.00946 D28 -2.46361 0.00002 -0.02679 0.59586 0.21212 -2.25148 D29 0.70322 0.00002 -0.01204 0.64709 0.24717 0.95039 D30 -0.40280 -0.00002 -0.02492 0.55652 0.19771 -0.20509 D31 2.76402 -0.00002 -0.01018 0.60775 0.23276 2.99678 D32 1.66848 -0.00002 -0.01956 0.45053 0.16034 1.82881 D33 -1.44789 -0.00002 -0.00481 0.50175 0.19539 -1.25250 D34 0.73359 -0.00017 0.08338 -1.81483 -0.64247 0.09112 D35 -2.46693 -0.00020 0.09349 -1.97589 -0.69683 3.11943 D36 -1.35835 -0.00025 0.08198 -1.81669 -0.64400 -2.00235 D37 1.72432 -0.00028 0.09209 -1.97775 -0.69836 1.02596 D38 2.85996 -0.00031 0.08440 -1.84105 -0.65273 2.20723 D39 -0.34055 -0.00034 0.09451 -2.00211 -0.70709 -1.04764 D40 -0.96222 -0.00001 -0.00373 0.09246 0.03358 -0.92864 D41 1.19955 0.00007 0.00041 0.06849 0.02801 1.22756 D42 -3.04791 0.00009 0.00096 0.04891 0.02077 -3.02714 D43 1.12673 -0.00012 -0.00300 0.04010 0.01314 1.13987 D44 -2.99469 -0.00003 0.00114 0.01613 0.00758 -2.98711 D45 -0.95896 -0.00001 0.00169 -0.00345 0.00033 -0.95863 D46 -3.09806 -0.00009 -0.00083 -0.04001 -0.01677 -3.11483 D47 -0.93629 0.00000 0.00331 -0.06398 -0.02234 -0.95863 D48 1.09944 0.00002 0.00386 -0.08357 -0.02958 1.06985 D49 1.03477 0.00001 0.00438 -0.09625 -0.03398 1.00080 D50 -3.06098 0.00005 0.00226 -0.08464 -0.03147 -3.09245 D51 -1.10787 -0.00005 0.00026 -0.07524 -0.02970 -1.13757 D52 1.07956 -0.00001 -0.00186 -0.06362 -0.02719 1.05237 D53 3.13065 -0.00018 -0.00093 -0.05123 -0.02133 3.10932 D54 -0.96510 -0.00014 -0.00305 -0.03961 -0.01882 -0.98392 D55 -1.06191 -0.00001 0.00356 -0.05394 -0.01765 -1.07955 D56 3.13044 0.00009 0.00498 -0.05030 -0.01491 3.11552 D57 1.08775 0.00006 0.00571 -0.04929 -0.01389 1.07387 D58 3.03524 -0.00001 0.00549 -0.05886 -0.01784 3.01741 D59 0.94440 0.00009 0.00692 -0.05522 -0.01511 0.92929 D60 -1.09828 0.00005 0.00765 -0.05421 -0.01408 -1.11236 D61 1.02124 -0.00001 -0.00127 0.03866 0.01430 1.03554 D62 3.09087 0.00001 0.00009 0.00776 0.00329 3.09416 D63 -1.08456 0.00002 -0.00045 0.02229 0.00856 -1.07600 D64 -3.08228 -0.00002 -0.00323 0.05019 0.01675 -3.06553 D65 -1.01265 0.00000 -0.00187 0.01928 0.00574 -1.00691 D66 1.09510 0.00000 -0.00241 0.03381 0.01101 1.10612 D67 3.13922 -0.00006 -0.00680 -0.11848 -0.05449 3.08473 D68 0.02244 -0.00006 0.00761 -0.06666 -0.01875 0.00369 D69 -1.52484 0.00000 0.04105 -0.66684 -0.22591 -1.75075 D70 0.62355 0.00007 0.04455 -0.69788 -0.23448 0.38907 D71 2.65999 -0.00003 0.04089 -0.65918 -0.22268 2.43732 D72 1.16441 0.00003 0.00263 -0.14307 -0.05465 1.10976 D73 -3.03635 0.00003 0.00212 -0.12201 -0.04674 -3.08309 D74 -0.94869 0.00001 -0.00244 -0.04511 -0.02048 -0.96917 D75 -0.95713 -0.00003 -0.00247 -0.07865 -0.03381 -0.99094 D76 1.12530 -0.00003 -0.00297 -0.05758 -0.02590 1.09940 D77 -3.07023 -0.00004 -0.00753 0.01932 0.00036 -3.06987 D78 -3.09665 -0.00001 0.00236 -0.15127 -0.05826 3.12827 D79 -1.01423 -0.00001 0.00186 -0.13021 -0.05035 -1.06458 D80 1.07343 -0.00002 -0.00271 -0.05331 -0.02408 1.04934 D81 3.10506 -0.00007 0.00774 -0.14187 -0.05054 3.05452 D82 -0.02554 -0.00016 0.00393 -0.09569 -0.03544 -0.06099 D83 0.01986 -0.00002 -0.00206 0.01756 0.00501 0.02488 D84 -3.11074 -0.00011 -0.00587 0.06374 0.02010 -3.09063 D85 -3.10819 0.00007 -0.00520 0.09702 0.03204 -3.07615 D86 0.01629 0.00003 -0.00435 0.08532 0.02848 0.04476 D87 -0.02386 0.00005 0.00447 -0.05423 -0.01703 -0.04089 D88 3.10061 0.00001 0.00532 -0.06592 -0.02059 3.08002 D89 -0.00234 -0.00002 -0.00128 0.02493 0.00843 0.00608 D90 3.13976 -0.00003 -0.00062 0.00918 0.00303 -3.14040 D91 3.12844 0.00007 0.00245 -0.01992 -0.00595 3.12249 D92 -0.01264 0.00007 0.00311 -0.03567 -0.01135 -0.02400 D93 -0.01177 0.00003 0.00230 -0.03161 -0.01018 -0.02194 D94 3.13679 0.00001 0.00226 -0.04143 -0.01417 3.12262 D95 3.12932 0.00004 0.00164 -0.01574 -0.00475 3.12456 D96 -0.00531 0.00002 0.00160 -0.02556 -0.00874 -0.01405 D97 0.00781 0.00001 0.00008 -0.00455 -0.00163 0.00618 D98 -3.12884 -0.00001 -0.00087 0.00357 0.00038 -3.12846 D99 -3.14075 0.00003 0.00011 0.00524 0.00236 -3.13839 D100 0.00578 0.00001 -0.00083 0.01336 0.00437 0.01015 D101 0.01040 -0.00005 -0.00355 0.04852 0.01555 0.02596 D102 -3.11433 -0.00001 -0.00438 0.06002 0.01906 -3.09527 D103 -3.13609 -0.00003 -0.00261 0.04041 0.01353 -3.12255 D104 0.02236 0.00001 -0.00344 0.05191 0.01704 0.03940 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 2.363776 0.001800 NO RMS Displacement 0.442548 0.001200 NO Predicted change in Energy=-7.363929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161351 0.096080 -0.086560 2 6 0 0.040415 0.090617 1.451845 3 6 0 1.490645 0.078230 2.015215 4 6 0 2.392066 1.169326 1.413453 5 7 0 2.389518 1.125585 -0.043413 6 6 0 1.039391 1.263283 -0.568209 7 1 0 1.085688 1.252154 -1.667617 8 1 0 0.588675 2.239085 -0.282633 9 6 0 3.290868 2.112630 -0.605968 10 1 0 4.314926 1.931439 -0.248600 11 1 0 3.305432 2.024693 -1.702176 12 1 0 3.013417 3.156491 -0.345276 13 1 0 2.067471 2.162477 1.785668 14 1 0 3.425542 1.028529 1.766081 15 1 0 1.922688 -0.903081 1.765147 16 1 0 1.484159 0.144540 3.113175 17 6 0 -0.715303 1.356005 1.896599 18 8 0 -0.320203 2.125790 2.754483 19 8 0 -1.895451 1.454271 1.268681 20 6 0 -2.753892 2.570197 1.647869 21 6 0 -3.811319 2.047938 2.605562 22 1 0 -3.350860 1.677523 3.534251 23 1 0 -4.532734 2.830927 2.886995 24 1 0 -4.361771 1.212369 2.154894 25 1 0 -2.137499 3.357329 2.091944 26 1 0 -3.189490 2.932711 0.708636 27 6 0 -0.719999 -1.097118 2.086315 28 6 0 -1.194270 -2.187850 1.356249 29 6 0 -1.781257 -3.277814 1.987010 30 6 0 -1.916784 -3.303302 3.369467 31 6 0 -1.433301 -2.235332 4.114494 32 6 0 -0.830567 -1.156812 3.479479 33 1 0 -0.419922 -0.350566 4.097249 34 1 0 -1.519751 -2.243022 5.204298 35 1 0 -2.395073 -4.154265 3.862394 36 1 0 -2.142224 -4.117910 1.387875 37 1 0 -1.095599 -2.225788 0.271932 38 1 0 0.680237 -0.797178 -0.454315 39 1 0 -0.826177 0.102513 -0.573306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543161 0.000000 3 C 2.486926 1.555862 0.000000 4 C 2.894475 2.587537 1.537910 0.000000 5 N 2.454888 2.970731 2.478482 1.457525 0.000000 6 C 1.537954 2.540416 2.877857 2.401155 1.455066 7 H 2.165790 3.488955 3.886559 3.347608 2.086632 8 H 2.193973 2.815123 3.280694 2.696908 2.130762 9 C 3.759007 4.346099 3.774942 2.403275 1.450226 10 H 4.543896 4.954956 4.066424 2.653419 2.097307 11 H 4.026786 4.934454 4.571779 3.357535 2.097328 12 H 4.191340 4.633354 4.167306 2.725442 2.145915 13 H 3.377651 2.917703 2.174743 1.109169 2.127063 14 H 3.867387 3.526685 2.170014 1.101019 2.087351 15 H 2.743984 2.151405 1.100984 2.153804 2.757591 16 H 3.462727 2.201663 1.099980 2.182552 3.427269 17 C 2.507758 1.539520 2.552056 3.150242 3.668332 18 O 3.524648 2.443120 2.831641 3.173261 4.021345 19 O 2.812791 2.375011 3.730476 4.299413 4.493394 20 C 4.198588 3.740975 4.935681 5.338378 5.603750 21 C 5.180673 4.471915 5.686747 6.377701 6.805747 22 H 5.286479 4.284323 5.320280 6.143065 6.786476 23 H 6.193210 5.521109 6.679704 7.272214 7.707987 24 H 5.169995 4.596939 5.962932 6.794549 7.100703 25 H 4.546024 3.977994 4.890992 5.075890 5.480357 26 H 4.461720 4.366022 5.635502 5.895766 5.912412 27 C 2.630948 1.546446 2.504685 3.908255 4.375529 28 C 3.022538 2.593260 3.574649 4.912810 5.077543 29 C 4.410961 3.866680 4.687128 6.125572 6.395929 30 C 5.274331 4.361948 4.987919 6.511265 7.057410 31 C 5.062337 3.830350 4.278902 5.789710 6.572511 32 C 3.907719 2.534953 3.009555 4.479368 5.290468 33 H 4.247544 2.721160 2.858146 4.173740 5.216997 34 H 6.024175 4.686245 4.961950 6.427825 7.359917 35 H 6.339951 5.455399 6.035304 7.566679 8.125544 36 H 5.023757 4.741277 5.585596 6.965293 7.076688 37 H 2.664490 2.836981 3.877653 4.999367 4.845326 38 H 1.096539 2.197954 2.742567 3.207188 2.605283 39 H 1.100987 2.202807 3.474002 3.929680 3.415868 6 7 8 9 10 6 C 0.000000 7 H 1.100439 0.000000 8 H 1.112154 1.771789 0.000000 9 C 2.406650 2.594289 2.724405 0.000000 10 H 3.358231 3.592077 3.739085 1.099654 0.000000 11 H 2.645859 2.350590 3.072757 1.099826 1.772190 12 H 2.744215 3.015167 2.593248 1.111119 1.789979 13 H 2.721440 3.703750 2.543733 2.686840 3.040178 14 H 3.346302 4.161155 3.702769 2.611519 2.380166 15 H 3.304224 4.138777 3.980729 4.072913 4.220484 16 H 3.873241 4.923572 4.089074 4.579258 4.744237 17 C 3.027016 3.994746 2.688725 4.783799 5.498747 18 O 3.692248 4.721730 3.172218 4.932812 5.526364 19 O 3.467555 4.189259 3.032060 5.553886 6.410820 20 C 4.583451 5.241380 3.874174 6.467478 7.346618 21 C 5.849606 6.547825 5.266703 7.794817 8.613691 22 H 6.022962 6.850061 5.513972 7.838576 8.552117 23 H 6.741254 7.402951 6.051913 8.597993 9.429853 24 H 6.049002 6.654921 5.612717 8.185090 9.032104 25 H 4.642636 5.380985 3.784324 6.188309 7.010356 26 H 4.722367 5.171846 3.967147 6.663013 7.631193 27 C 3.964018 4.782425 4.295904 5.799821 6.322536 28 C 4.539063 5.116209 5.046045 6.516201 7.063662 29 C 5.925095 6.488164 6.419036 7.842631 8.324525 30 C 6.715501 7.425579 7.094590 8.500356 8.906579 31 C 6.346827 7.206988 6.591170 7.969022 8.333108 32 C 5.073201 5.997311 5.263064 6.660807 7.064840 33 H 5.147873 6.170028 5.187189 6.477464 6.820025 34 H 7.222549 8.138045 7.391966 8.710508 9.011309 35 H 7.795871 8.480925 8.182843 9.569230 9.947872 36 H 6.550281 6.970870 7.117569 8.503736 8.998192 37 H 4.175839 4.540478 4.804103 6.231667 6.843045 38 H 2.094627 2.415834 3.042491 3.912208 4.549575 39 H 2.197215 2.484837 2.578999 4.581669 5.466383 11 12 13 14 15 11 H 0.000000 12 H 1.790927 0.000000 13 H 3.703591 2.534522 0.000000 14 H 3.610481 3.025872 1.769345 0.000000 15 H 4.744067 4.703584 3.069044 2.447384 0.000000 16 H 5.480841 4.834394 2.484874 2.522909 1.762668 17 C 5.437338 4.708621 2.899402 4.155825 3.475593 18 O 5.746064 4.667319 2.577000 4.026354 3.896589 19 O 6.016690 5.440533 4.058766 5.361122 4.514618 20 C 6.945199 6.130108 4.840533 6.369939 5.826476 21 C 8.318972 7.517537 5.936793 7.356364 6.503357 22 H 8.476256 7.598822 5.714108 7.033295 6.131847 23 H 9.118517 8.215714 6.724764 8.236459 7.541474 24 H 8.621070 8.026447 6.509545 7.799180 6.642398 25 H 6.767330 5.701957 4.382150 6.039613 5.894320 26 H 6.987168 6.295781 5.421152 6.964392 6.477953 27 C 6.348422 6.159888 4.299457 4.669736 2.669194 28 C 6.880900 7.011547 5.454236 5.644086 3.396064 29 C 8.221987 8.356359 6.667084 6.760484 4.405427 30 C 9.021122 8.935051 6.946758 7.062298 4.803796 31 C 8.627691 8.290634 6.084370 6.306837 4.307783 32 C 7.353775 6.928892 4.720730 5.081920 3.253264 33 H 7.290641 6.619916 4.224442 4.703599 3.351387 34 H 9.444319 8.972298 6.630506 6.854218 5.047137 35 H 10.081653 10.020150 8.008016 8.070653 5.797560 36 H 8.772511 9.083026 7.571198 7.591370 5.196246 37 H 6.429056 6.799550 5.617230 5.767476 3.617914 38 H 4.051143 4.592071 3.962512 3.974929 2.545763 39 H 4.694605 4.911340 4.263966 4.940379 3.746443 16 17 18 19 20 16 H 0.000000 17 C 2.790222 0.000000 18 O 2.703652 1.218458 0.000000 19 O 4.066856 1.340405 2.267146 0.000000 20 C 5.098237 2.385786 2.710155 1.458080 0.000000 21 C 5.650016 3.250648 3.495159 2.410444 1.519238 22 H 5.089671 3.119525 3.161307 2.702011 2.170640 23 H 6.593242 4.210589 4.273195 3.386648 2.183504 24 H 6.019423 3.658424 4.186659 2.631848 2.164727 25 H 4.947861 2.462945 2.293079 2.087577 1.093947 26 H 5.949681 3.165258 3.615165 2.043031 1.096960 27 C 2.730287 2.460452 3.315632 2.925713 4.216415 28 C 3.962425 3.616668 4.618066 3.710036 5.015623 29 C 4.862478 4.755702 5.650011 4.787657 5.938036 30 C 4.849713 5.032100 5.692303 5.200794 6.177592 31 C 3.895896 4.281621 4.701914 4.682457 5.560693 32 C 2.680606 2.972043 3.400230 3.583204 4.576524 33 H 2.199785 2.800445 2.818741 3.665435 4.469647 34 H 4.369980 4.953887 5.150439 5.412966 6.110513 35 H 5.838621 6.086793 6.706090 6.199406 7.088812 36 H 5.856261 5.679669 6.646140 5.578916 6.721050 37 H 4.510684 3.951380 5.069569 3.895652 5.257815 38 H 3.776256 3.480018 4.454324 3.830393 5.248965 39 H 4.350811 2.771997 3.927320 2.522601 3.839163 21 22 23 24 25 21 C 0.000000 22 H 1.100770 0.000000 23 H 1.101234 1.773728 0.000000 24 H 1.097394 1.772268 1.784637 0.000000 25 H 2.186317 2.524726 2.578053 3.090663 0.000000 26 H 2.183536 3.096069 2.561233 2.534854 1.789002 27 C 4.440411 4.088591 5.532411 4.312880 4.674551 28 C 5.133384 4.933121 6.219055 4.715123 5.672736 29 C 5.733009 5.423372 6.759979 5.181600 6.645527 30 C 5.727878 5.185783 6.686161 5.276782 6.785630 31 C 5.126231 4.395923 6.064670 4.929767 5.988694 32 C 4.463074 3.793195 5.473494 4.453868 4.900080 33 H 4.413562 3.608394 5.338712 4.664084 4.551901 34 H 5.515165 4.638177 6.339789 5.414395 6.436792 35 H 6.484805 5.918695 7.369797 5.965251 7.721714 36 H 6.502793 6.297204 7.499883 5.824653 7.508324 37 H 5.575455 5.564599 6.650024 5.102387 5.963991 38 H 6.134461 6.187289 7.176529 6.022300 5.628765 39 H 4.775035 5.072150 5.758168 4.601661 4.406467 26 27 28 29 30 26 H 0.000000 27 C 4.922998 0.000000 28 C 5.533575 1.395574 0.000000 29 C 6.495228 2.427255 1.389401 0.000000 30 C 6.898381 2.818869 2.412324 1.389318 0.000000 31 C 6.433719 2.432661 2.768991 2.394584 1.389023 32 C 5.474147 1.398818 2.388184 2.762232 2.408193 33 H 5.471117 2.165927 3.389440 3.856828 3.389530 34 H 7.056006 3.416799 3.862184 3.389709 2.156023 35 H 7.797597 3.912349 3.404333 2.159167 1.093561 36 H 7.160265 3.411119 2.150524 1.093171 2.154325 37 H 5.584372 2.169553 1.089458 2.125648 3.380844 38 H 5.499028 2.916407 2.953961 4.262930 5.257992 39 H 3.903671 2.919584 3.017355 4.346723 5.323012 31 32 33 34 35 31 C 0.000000 32 C 1.389150 0.000000 33 H 2.139994 1.095582 0.000000 34 H 1.093254 2.151704 2.452870 0.000000 35 H 2.161218 3.402797 4.292377 2.493942 0.000000 36 H 3.388381 3.855302 4.949739 4.297414 2.487670 37 H 3.857386 3.391358 4.313473 4.950600 4.277742 38 H 5.235394 4.229255 4.703886 6.241019 6.273878 39 H 5.273480 4.243934 4.710032 6.274017 6.344842 36 37 38 39 36 H 0.000000 37 H 2.433286 0.000000 38 H 4.731513 2.392061 0.000000 39 H 4.836340 2.491586 1.758660 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.071655 -0.516288 -1.341603 2 6 0 0.260378 -0.361379 -0.038077 3 6 0 0.989008 -1.206433 1.046214 4 6 0 2.493968 -0.906893 1.148867 5 7 0 3.154580 -1.022713 -0.145180 6 6 0 2.545693 -0.135123 -1.124289 7 1 0 3.089513 -0.233858 -2.075855 8 1 0 2.636091 0.930750 -0.819936 9 6 0 4.583864 -0.804115 -0.033293 10 1 0 5.022710 -1.541014 0.654916 11 1 0 5.062086 -0.945116 -1.013620 12 1 0 4.842949 0.211188 0.336328 13 1 0 2.640118 0.102352 1.585125 14 1 0 2.963735 -1.617390 1.846546 15 1 0 0.865967 -2.263540 0.764164 16 1 0 0.503656 -1.087456 2.026129 17 6 0 0.224353 1.127394 0.352281 18 8 0 0.515680 1.555228 1.455333 19 8 0 -0.240298 1.876004 -0.657852 20 6 0 -0.398422 3.302969 -0.403365 21 6 0 -1.866285 3.571673 -0.118302 22 1 0 -2.189518 3.052707 0.797061 23 1 0 -2.066666 4.644968 0.025229 24 1 0 -2.492818 3.207134 -0.942220 25 1 0 0.250120 3.588981 0.429887 26 1 0 -0.057403 3.800157 -1.319787 27 6 0 -1.215762 -0.820643 -0.077886 28 6 0 -1.798242 -1.450557 -1.178591 29 6 0 -3.099240 -1.935532 -1.127218 30 6 0 -3.858113 -1.796729 0.028226 31 6 0 -3.288826 -1.189678 1.140334 32 6 0 -1.981242 -0.723508 1.088861 33 1 0 -1.546031 -0.289388 1.995741 34 1 0 -3.866169 -1.082529 2.062505 35 1 0 -4.887871 -2.163370 0.060592 36 1 0 -3.527540 -2.425366 -2.005650 37 1 0 -1.240113 -1.601187 -2.102020 38 1 0 1.112363 -1.561558 -1.670465 39 1 0 0.622983 0.051715 -2.171204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5581131 0.3269419 0.2506288 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.9630716434 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.37D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997985 -0.050090 -0.014618 -0.036109 Ang= -7.28 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) = -789.447618209 A.U. after 15 cycles NFock= 15 Conv=0.95D-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 -0.002118887 -0.003573004 -0.008999346 2 6 0.002718135 -0.002597683 0.003321407 3 6 0.003937452 -0.000861959 0.000405665 4 6 -0.000996951 0.002926614 0.007622339 5 7 0.002360689 -0.002390532 -0.002257189 6 6 -0.006274560 0.001791067 -0.001998740 7 1 0.000147397 -0.000629069 0.002511566 8 1 -0.000215775 -0.000561388 -0.000642829 9 6 0.003599609 0.001731920 -0.002774703 10 1 -0.002493814 0.000687840 0.000249659 11 1 -0.000823517 0.000556150 0.002312376 12 1 0.000928227 -0.001294416 -0.000627678 13 1 -0.000005091 -0.001707323 -0.000275931 14 1 -0.002314218 -0.001256410 -0.001128143 15 1 -0.001935461 0.001998500 0.000192678 16 1 0.000521837 0.003239594 -0.005276586 17 6 0.009819044 -0.001901066 0.010993618 18 8 -0.004211768 -0.001440331 -0.004132790 19 8 -0.004688098 0.009323743 -0.003880603 20 6 -0.000104793 -0.002977172 -0.000690082 21 6 -0.003579809 -0.000979364 0.006455949 22 1 -0.000037636 0.001794811 -0.003637095 23 1 0.002675112 -0.001146888 -0.002845149 24 1 0.000322531 0.002094858 -0.000030205 25 1 -0.001023394 -0.001840442 -0.000309841 26 1 0.000758924 -0.001688711 0.001938032 27 6 0.008198569 -0.000868380 -0.005545740 28 6 0.001166838 0.001013517 -0.011493937 29 6 -0.005251945 -0.007975697 -0.002482722 30 6 -0.004969502 -0.008003699 0.003073826 31 6 -0.001059857 0.000318659 0.008972652 32 6 0.002622515 0.008809953 0.008522097 33 1 -0.004060653 -0.002452422 -0.004437449 34 1 0.000806640 0.000218109 -0.004055524 35 1 0.002414394 0.003333543 -0.001826935 36 1 0.001493571 0.003247333 0.001851661 37 1 0.000178185 0.003366265 0.002019682 38 1 -0.001881072 -0.004206182 0.005934928 39 1 0.003377137 0.003899661 0.002971083 ------------------------------------------------------------------- Cartesian Forces: Max 0.011493937 RMS 0.003858367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007155295 RMS 0.002308201 Search for a local minimum. Step number 8 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 8 7 DE= 2.09D-03 DEPred=-7.36D-04 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.84D+00 DXMaxT set to 3.49D-01 ITU= -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55883. Iteration 1 RMS(Cart)= 0.15326839 RMS(Int)= 0.03099909 Iteration 2 RMS(Cart)= 0.11210449 RMS(Int)= 0.00525432 Iteration 3 RMS(Cart)= 0.00870199 RMS(Int)= 0.00008430 Iteration 4 RMS(Cart)= 0.00004287 RMS(Int)= 0.00008042 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91615 -0.00134 0.01011 0.00000 0.01014 2.92629 R2 2.90631 -0.00172 -0.00646 0.00000 -0.00640 2.89991 R3 2.07216 0.00055 -0.00333 0.00000 -0.00333 2.06882 R4 2.08056 -0.00432 -0.00782 0.00000 -0.00782 2.07275 R5 2.94015 -0.00063 -0.00213 0.00000 -0.00211 2.93804 R6 2.90927 0.00218 0.00371 0.00000 0.00371 2.91298 R7 2.92236 -0.00374 -0.00212 0.00000 -0.00212 2.92024 R8 2.90623 -0.00293 -0.00589 0.00000 -0.00595 2.90028 R9 2.08056 -0.00258 -0.00551 0.00000 -0.00551 2.07505 R10 2.07866 -0.00508 -0.00618 0.00000 -0.00618 2.07248 R11 2.75432 0.00434 0.00636 0.00000 0.00633 2.76065 R12 2.09603 -0.00162 -0.00149 0.00000 -0.00149 2.09454 R13 2.08062 -0.00237 -0.00383 0.00000 -0.00383 2.07680 R14 2.74968 0.00256 0.00626 0.00000 0.00624 2.75591 R15 2.74053 0.00222 0.00391 0.00000 0.00391 2.74444 R16 2.07953 -0.00250 -0.00316 0.00000 -0.00316 2.07637 R17 2.10167 -0.00057 -0.00186 0.00000 -0.00186 2.09981 R18 2.07804 -0.00235 -0.00366 0.00000 -0.00366 2.07438 R19 2.07837 -0.00236 -0.00369 0.00000 -0.00369 2.07468 R20 2.09971 -0.00160 -0.00236 0.00000 -0.00236 2.09735 R21 2.30255 -0.00519 -0.00390 0.00000 -0.00390 2.29865 R22 2.53300 0.00673 0.01007 0.00000 0.01007 2.54307 R23 2.75537 -0.00281 -0.00729 0.00000 -0.00729 2.74808 R24 2.87094 -0.00021 0.00193 0.00000 0.00193 2.87287 R25 2.06726 -0.00202 -0.00119 0.00000 -0.00119 2.06607 R26 2.07295 -0.00252 -0.00390 0.00000 -0.00390 2.06905 R27 2.08015 -0.00369 -0.00697 0.00000 -0.00697 2.07319 R28 2.08103 -0.00329 -0.00452 0.00000 -0.00452 2.07651 R29 2.07377 -0.00175 -0.00252 0.00000 -0.00252 2.07126 R30 2.63725 0.00328 0.00916 0.00000 0.00914 2.64639 R31 2.64338 0.00513 0.00311 0.00000 0.00310 2.64648 R32 2.62559 0.00716 0.00457 0.00000 0.00456 2.63015 R33 2.05878 -0.00211 -0.00368 0.00000 -0.00368 2.05510 R34 2.62543 0.00533 0.00588 0.00000 0.00590 2.63133 R35 2.06579 -0.00400 -0.00569 0.00000 -0.00569 2.06010 R36 2.62487 0.00697 0.00408 0.00000 0.00409 2.62896 R37 2.06653 -0.00447 -0.00645 0.00000 -0.00645 2.06008 R38 2.62511 0.00508 0.00701 0.00000 0.00701 2.63212 R39 2.06595 -0.00411 -0.00580 0.00000 -0.00580 2.06015 R40 2.07035 -0.00583 -0.00989 0.00000 -0.00989 2.06046 A1 1.93868 0.00025 0.00888 0.00000 0.00913 1.94781 A2 1.94824 -0.00543 -0.02377 0.00000 -0.02364 1.92460 A3 1.95031 0.00100 -0.01516 0.00000 -0.01516 1.93515 A4 1.81630 0.00559 0.03084 0.00000 0.03067 1.84698 A5 1.94894 -0.00261 -0.01242 0.00000 -0.01252 1.93641 A6 1.85556 0.00137 0.01358 0.00000 0.01377 1.86932 A7 1.86289 0.00067 0.01217 0.00000 0.01221 1.87510 A8 1.90029 0.00368 0.01147 0.00000 0.01125 1.91154 A9 2.03786 -0.00713 -0.04270 0.00000 -0.04273 1.99513 A10 1.93852 -0.00369 -0.02302 0.00000 -0.02290 1.91561 A11 1.87933 0.00548 0.01570 0.00000 0.01554 1.89487 A12 1.84563 0.00077 0.02551 0.00000 0.02541 1.87104 A13 1.98123 0.00042 -0.00712 0.00000 -0.00695 1.97428 A14 1.86568 -0.00015 0.00949 0.00000 0.00946 1.87514 A15 1.93420 0.00013 -0.01321 0.00000 -0.01316 1.92104 A16 1.88964 0.00001 0.00586 0.00000 0.00582 1.89546 A17 1.92971 -0.00130 -0.00741 0.00000 -0.00728 1.92243 A18 1.85747 0.00098 0.01449 0.00000 0.01445 1.87192 A19 1.94851 -0.00160 -0.00199 0.00000 -0.00191 1.94660 A20 1.90966 0.00018 0.00145 0.00000 0.00140 1.91106 A21 1.91148 -0.00026 -0.00307 0.00000 -0.00305 1.90843 A22 1.94098 0.00158 0.00270 0.00000 0.00271 1.94370 A23 1.89434 -0.00026 -0.00312 0.00000 -0.00316 1.89118 A24 1.85638 0.00043 0.00413 0.00000 0.00414 1.86052 A25 1.93830 -0.00016 -0.00108 0.00000 -0.00099 1.93731 A26 1.94574 0.00039 0.00119 0.00000 0.00111 1.94685 A27 1.95237 0.00019 -0.00113 0.00000 -0.00113 1.95125 A28 1.92300 -0.00011 0.00690 0.00000 0.00704 1.93004 A29 1.90628 0.00013 -0.00035 0.00000 -0.00043 1.90585 A30 1.93275 -0.00043 -0.00626 0.00000 -0.00626 1.92649 A31 1.89688 0.00005 -0.00351 0.00000 -0.00355 1.89333 A32 1.94599 0.00030 0.00141 0.00000 0.00136 1.94736 A33 1.85715 0.00008 0.00157 0.00000 0.00159 1.85875 A34 1.91834 -0.00061 -0.00211 0.00000 -0.00211 1.91622 A35 1.91819 -0.00026 -0.00171 0.00000 -0.00171 1.91647 A36 1.97491 0.00082 0.00175 0.00000 0.00175 1.97666 A37 1.87382 0.00098 0.00692 0.00000 0.00692 1.88074 A38 1.88713 -0.00047 -0.00224 0.00000 -0.00224 1.88489 A39 1.88838 -0.00043 -0.00227 0.00000 -0.00227 1.88612 A40 2.16941 0.00286 0.00323 0.00000 0.00327 2.17269 A41 1.93597 0.00154 0.01177 0.00000 0.01182 1.94780 A42 2.17609 -0.00434 -0.01421 0.00000 -0.01416 2.16193 A43 2.04052 0.00292 0.00075 0.00000 0.00075 2.04127 A44 1.88664 0.00633 0.03306 0.00000 0.03304 1.91969 A45 1.90130 -0.00212 -0.00255 0.00000 -0.00256 1.89874 A46 1.83801 -0.00232 -0.01143 0.00000 -0.01145 1.82656 A47 1.96453 -0.00188 -0.01182 0.00000 -0.01174 1.95278 A48 1.95730 -0.00120 -0.00733 0.00000 -0.00731 1.94999 A49 1.91084 0.00119 0.00043 0.00000 0.00052 1.91136 A50 1.93516 -0.00157 -0.00038 0.00000 -0.00035 1.93482 A51 1.95265 -0.00295 -0.02078 0.00000 -0.02072 1.93193 A52 1.93050 0.00035 0.00245 0.00000 0.00249 1.93299 A53 1.87306 0.00229 0.00750 0.00000 0.00753 1.88059 A54 1.87557 0.00136 0.01411 0.00000 0.01414 1.88970 A55 1.89413 0.00077 -0.00203 0.00000 -0.00196 1.89216 A56 2.15646 -0.00708 -0.03014 0.00000 -0.02999 2.12647 A57 2.07175 0.00435 0.03133 0.00000 0.03142 2.10317 A58 2.04969 0.00294 0.00096 0.00000 0.00102 2.05072 A59 2.11672 -0.00121 0.00027 0.00000 0.00025 2.11697 A60 2.11426 -0.00260 -0.00901 0.00000 -0.00899 2.10527 A61 2.05193 0.00383 0.00886 0.00000 0.00889 2.06082 A62 2.10290 -0.00054 -0.00116 0.00000 -0.00116 2.10174 A63 2.08698 -0.00016 -0.00104 0.00000 -0.00104 2.08594 A64 2.09330 0.00069 0.00220 0.00000 0.00220 2.09550 A65 2.07791 0.00046 0.00029 0.00000 0.00031 2.07822 A66 2.10072 -0.00005 0.00063 0.00000 0.00062 2.10134 A67 2.10454 -0.00041 -0.00092 0.00000 -0.00093 2.10361 A68 2.09760 0.00010 0.00202 0.00000 0.00202 2.09963 A69 2.09641 0.00036 0.00094 0.00000 0.00093 2.09734 A70 2.08915 -0.00046 -0.00295 0.00000 -0.00295 2.08620 A71 2.12082 -0.00172 -0.00213 0.00000 -0.00215 2.11866 A72 2.09504 -0.00045 0.00094 0.00000 0.00096 2.09600 A73 2.06714 0.00218 0.00122 0.00000 0.00123 2.06837 D1 -0.95481 -0.00023 0.02956 0.00000 0.02946 -0.92535 D2 1.13908 -0.00223 0.01543 0.00000 0.01533 1.15441 D3 -3.05703 -0.00323 0.02795 0.00000 0.02787 -3.02916 D4 1.06381 0.00351 0.05827 0.00000 0.05838 1.12219 D5 -3.12549 0.00151 0.04414 0.00000 0.04426 -3.08124 D6 -1.03841 0.00051 0.05666 0.00000 0.05679 -0.98162 D7 3.13922 0.00226 0.05042 0.00000 0.05034 -3.09362 D8 -1.05008 0.00026 0.03629 0.00000 0.03622 -1.01386 D9 1.03700 -0.00074 0.04881 0.00000 0.04875 1.08576 D10 1.08201 -0.00115 -0.03754 0.00000 -0.03755 1.04447 D11 -3.11877 -0.00107 -0.03786 0.00000 -0.03790 3.12652 D12 -1.07910 -0.00116 -0.03978 0.00000 -0.03984 -1.11895 D13 -1.01672 0.00186 -0.03275 0.00000 -0.03267 -1.04939 D14 1.06568 0.00194 -0.03307 0.00000 -0.03302 1.03266 D15 3.10535 0.00186 -0.03499 0.00000 -0.03497 3.07037 D16 -3.01125 -0.00162 -0.05995 0.00000 -0.05991 -3.07116 D17 -0.92884 -0.00154 -0.06027 0.00000 -0.06026 -0.98910 D18 1.11082 -0.00162 -0.06219 0.00000 -0.06221 1.04861 D19 0.88893 0.00209 -0.00582 0.00000 -0.00576 0.88316 D20 -1.19333 0.00193 -0.01518 0.00000 -0.01517 -1.20851 D21 3.07271 0.00079 -0.03077 0.00000 -0.03080 3.04191 D22 -1.18015 -0.00071 -0.01389 0.00000 -0.01383 -1.19398 D23 3.02077 -0.00087 -0.02326 0.00000 -0.02324 2.99754 D24 1.00363 -0.00202 -0.03884 0.00000 -0.03886 0.96477 D25 3.08994 -0.00282 -0.04072 0.00000 -0.04071 3.04923 D26 1.00768 -0.00299 -0.05008 0.00000 -0.05012 0.95756 D27 -1.00946 -0.00413 -0.06567 0.00000 -0.06575 -1.07521 D28 -2.25148 -0.00249 -0.11854 0.00000 -0.11869 -2.37017 D29 0.95039 -0.00336 -0.13813 0.00000 -0.13823 0.81216 D30 -0.20509 -0.00158 -0.11049 0.00000 -0.11049 -0.31558 D31 2.99678 -0.00245 -0.13007 0.00000 -0.13003 2.86675 D32 1.82881 0.00349 -0.08960 0.00000 -0.08952 1.73929 D33 -1.25250 0.00262 -0.10919 0.00000 -0.10906 -1.36156 D34 0.09112 -0.00061 0.35903 0.00000 0.35901 0.45013 D35 3.11943 0.00187 0.38941 0.00000 0.38941 -2.77434 D36 -2.00235 -0.00098 0.35989 0.00000 0.35970 -1.64265 D37 1.02596 0.00150 0.39027 0.00000 0.39010 1.41606 D38 2.20723 0.00017 0.36477 0.00000 0.36494 2.57217 D39 -1.04764 0.00265 0.39514 0.00000 0.39534 -0.65230 D40 -0.92864 -0.00152 -0.01877 0.00000 -0.01886 -0.94749 D41 1.22756 -0.00047 -0.01566 0.00000 -0.01571 1.21185 D42 -3.02714 0.00001 -0.01161 0.00000 -0.01167 -3.03881 D43 1.13987 -0.00144 -0.00735 0.00000 -0.00737 1.13250 D44 -2.98711 -0.00039 -0.00423 0.00000 -0.00423 -2.99134 D45 -0.95863 0.00008 -0.00018 0.00000 -0.00019 -0.95882 D46 -3.11483 -0.00098 0.00937 0.00000 0.00935 -3.10548 D47 -0.95863 0.00007 0.01248 0.00000 0.01249 -0.94613 D48 1.06985 0.00055 0.01653 0.00000 0.01653 1.08639 D49 1.00080 0.00021 0.01899 0.00000 0.01895 1.01975 D50 -3.09245 0.00063 0.01759 0.00000 0.01756 -3.07489 D51 -1.13757 -0.00001 0.01660 0.00000 0.01656 -1.12101 D52 1.05237 0.00041 0.01520 0.00000 0.01517 1.06754 D53 3.10932 -0.00129 0.01192 0.00000 0.01190 3.12122 D54 -0.98392 -0.00086 0.01052 0.00000 0.01050 -0.97342 D55 -1.07955 0.00086 0.00986 0.00000 0.00977 -1.06978 D56 3.11552 0.00074 0.00833 0.00000 0.00828 3.12380 D57 1.07387 0.00044 0.00776 0.00000 0.00773 1.08160 D58 3.01741 0.00032 0.00997 0.00000 0.00992 3.02732 D59 0.92929 0.00020 0.00844 0.00000 0.00843 0.93772 D60 -1.11236 -0.00010 0.00787 0.00000 0.00788 -1.10448 D61 1.03554 -0.00053 -0.00799 0.00000 -0.00802 1.02752 D62 3.09416 0.00014 -0.00184 0.00000 -0.00187 3.09229 D63 -1.07600 -0.00005 -0.00478 0.00000 -0.00481 -1.08081 D64 -3.06553 -0.00030 -0.00936 0.00000 -0.00933 -3.07486 D65 -1.00691 0.00037 -0.00321 0.00000 -0.00318 -1.01009 D66 1.10612 0.00018 -0.00615 0.00000 -0.00613 1.09999 D67 3.08473 0.00018 0.03045 0.00000 0.03052 3.11525 D68 0.00369 -0.00100 0.01048 0.00000 0.01041 0.01410 D69 -1.75075 0.00043 0.12625 0.00000 0.12631 -1.62444 D70 0.38907 0.00075 0.13103 0.00000 0.13100 0.52007 D71 2.43732 -0.00012 0.12444 0.00000 0.12441 2.56173 D72 1.10976 0.00037 0.03054 0.00000 0.03055 1.14031 D73 -3.08309 0.00024 0.02612 0.00000 0.02613 -3.05695 D74 -0.96917 -0.00055 0.01144 0.00000 0.01144 -0.95773 D75 -0.99094 -0.00007 0.01890 0.00000 0.01887 -0.97207 D76 1.09940 -0.00020 0.01447 0.00000 0.01445 1.11384 D77 -3.06987 -0.00099 -0.00020 0.00000 -0.00025 -3.07012 D78 3.12827 0.00073 0.03256 0.00000 0.03259 -3.12233 D79 -1.06458 0.00060 0.02813 0.00000 0.02817 -1.03641 D80 1.04934 -0.00019 0.01346 0.00000 0.01347 1.06282 D81 3.05452 0.00177 0.02824 0.00000 0.02863 3.08316 D82 -0.06099 0.00099 0.01981 0.00000 0.02009 -0.04090 D83 0.02488 -0.00078 -0.00280 0.00000 -0.00282 0.02206 D84 -3.09063 -0.00156 -0.01124 0.00000 -0.01136 -3.10199 D85 -3.07615 -0.00067 -0.01790 0.00000 -0.01750 -3.09365 D86 0.04476 0.00024 -0.01591 0.00000 -0.01558 0.02918 D87 -0.04089 0.00100 0.00952 0.00000 0.00947 -0.03142 D88 3.08002 0.00190 0.01151 0.00000 0.01139 3.09141 D89 0.00608 0.00004 -0.00471 0.00000 -0.00464 0.00145 D90 -3.14040 0.00010 -0.00169 0.00000 -0.00168 3.14110 D91 3.12249 0.00070 0.00333 0.00000 0.00344 3.12593 D92 -0.02400 0.00075 0.00635 0.00000 0.00639 -0.01760 D93 -0.02194 0.00058 0.00569 0.00000 0.00564 -0.01630 D94 3.12262 0.00028 0.00792 0.00000 0.00788 3.13050 D95 3.12456 0.00053 0.00266 0.00000 0.00268 3.12724 D96 -0.01405 0.00023 0.00489 0.00000 0.00492 -0.00914 D97 0.00618 -0.00039 0.00091 0.00000 0.00088 0.00706 D98 -3.12846 -0.00056 -0.00021 0.00000 -0.00017 -3.12863 D99 -3.13839 -0.00009 -0.00132 0.00000 -0.00136 -3.13975 D100 0.01015 -0.00026 -0.00244 0.00000 -0.00241 0.00774 D101 0.02596 -0.00047 -0.00869 0.00000 -0.00861 0.01734 D102 -3.09527 -0.00133 -0.01065 0.00000 -0.01050 -3.10578 D103 -3.12255 -0.00029 -0.00756 0.00000 -0.00756 -3.13011 D104 0.03940 -0.00116 -0.00952 0.00000 -0.00945 0.02995 Item Value Threshold Converged? Maximum Force 0.007155 0.000450 NO RMS Force 0.002308 0.000300 NO Maximum Displacement 1.369243 0.001800 NO RMS Displacement 0.247144 0.001200 NO Predicted change in Energy=-2.432062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083743 0.081806 -0.056200 2 6 0 0.034453 0.066336 1.491465 3 6 0 1.502151 0.071595 2.004364 4 6 0 2.358869 1.174640 1.368107 5 7 0 2.319120 1.110002 -0.090797 6 6 0 0.951585 1.232868 -0.582312 7 1 0 0.971651 1.197547 -1.680327 8 1 0 0.504573 2.211972 -0.306203 9 6 0 3.199122 2.096233 -0.692551 10 1 0 4.229792 1.931266 -0.352716 11 1 0 3.185636 1.989415 -1.785131 12 1 0 2.919754 3.141558 -0.445441 13 1 0 2.022401 2.163899 1.737792 14 1 0 3.402611 1.057026 1.691455 15 1 0 1.942105 -0.902542 1.752861 16 1 0 1.518586 0.163552 3.097086 17 6 0 -0.698382 1.325077 1.996136 18 8 0 -0.321232 2.016391 2.923204 19 8 0 -1.839420 1.540195 1.315875 20 6 0 -2.642990 2.682561 1.720894 21 6 0 -3.688310 2.248935 2.736009 22 1 0 -3.213562 1.911449 3.665690 23 1 0 -4.357207 3.084272 2.985502 24 1 0 -4.294852 1.425697 2.341372 25 1 0 -1.980753 3.454406 2.122189 26 1 0 -3.102399 3.040695 0.793814 27 6 0 -0.692518 -1.157635 2.092657 28 6 0 -0.782875 -2.374337 1.405182 29 6 0 -1.379989 -3.489793 1.985151 30 6 0 -1.906473 -3.418489 3.272247 31 6 0 -1.809631 -2.222919 3.976969 32 6 0 -1.201396 -1.112384 3.396605 33 1 0 -1.110994 -0.200431 3.987388 34 1 0 -2.204935 -2.150742 4.990391 35 1 0 -2.383284 -4.289463 3.722226 36 1 0 -1.435054 -4.422493 1.423475 37 1 0 -0.371026 -2.476770 0.403898 38 1 0 0.547461 -0.836712 -0.430127 39 1 0 -0.927284 0.128011 -0.479013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548527 0.000000 3 C 2.501581 1.554744 0.000000 4 C 2.898126 2.578074 1.534763 0.000000 5 N 2.460751 2.968585 2.476979 1.460876 0.000000 6 C 1.534565 2.549996 2.888351 2.405820 1.458367 7 H 2.161261 3.495461 3.889235 3.349305 2.085652 8 H 2.185682 2.838376 3.303800 2.705140 2.133851 9 C 3.764100 4.348050 3.775212 2.408666 1.452297 10 H 4.549521 4.947710 4.056381 2.652181 2.096126 11 H 4.031119 4.936018 4.568636 3.360106 2.096423 12 H 4.190053 4.640426 4.175621 2.733553 2.147965 13 H 3.363319 2.900411 2.172431 1.108382 2.131309 14 H 3.875595 3.516525 2.163501 1.098993 2.086428 15 H 2.774014 2.155502 1.098069 2.153234 2.755277 16 H 3.465353 2.188635 1.096708 2.172037 3.420412 17 C 2.523792 1.541483 2.532515 3.124714 3.675169 18 O 3.575398 2.445221 2.819792 3.210890 4.108187 19 O 2.776336 2.390500 3.714418 4.214497 4.411037 20 C 4.166181 3.750463 4.907106 5.236113 5.511597 21 C 5.169261 4.491280 5.676002 6.292348 6.736261 22 H 5.298328 4.322187 5.327572 6.072377 6.735287 23 H 6.163504 5.534145 6.661150 7.167170 7.611484 24 H 5.169766 4.616610 5.962584 6.729210 7.054058 25 H 4.514638 3.992229 4.856739 4.959666 5.374239 26 H 4.430468 4.378741 5.610959 5.799777 5.822627 27 C 2.599304 1.545323 2.517017 3.908381 4.356559 28 C 2.986520 2.575335 3.400433 4.739954 4.899075 29 C 4.366457 3.858811 4.581548 6.009720 6.257082 30 C 5.224134 4.368338 5.040528 6.551009 7.047902 31 C 5.016281 3.849553 4.485963 5.977119 6.685930 32 C 3.872923 2.558566 3.263328 4.692629 5.430930 33 H 4.225833 2.759139 3.291643 4.559760 5.487669 34 H 5.974144 4.708798 5.253344 6.708757 7.544402 35 H 6.282572 5.458455 6.088224 7.608305 8.112087 36 H 4.978443 4.723734 5.400132 6.762013 6.855315 37 H 2.639094 2.795461 3.544636 4.659916 4.510714 38 H 1.094774 2.184305 2.768248 3.249674 2.653981 39 H 1.096850 2.193518 3.474549 3.912298 3.413818 6 7 8 9 10 6 C 0.000000 7 H 1.098766 0.000000 8 H 1.111171 1.770717 0.000000 9 C 2.410181 2.597107 2.724566 0.000000 10 H 3.359629 3.593936 3.736069 1.097716 0.000000 11 H 2.647663 2.353672 3.069994 1.097873 1.773543 12 H 2.745089 3.016492 2.591643 1.109871 1.785946 13 H 2.719622 3.704247 2.546376 2.701077 3.049084 14 H 3.347904 4.159114 3.704479 2.608610 2.372163 15 H 3.315741 4.139920 4.000805 4.068512 4.206832 16 H 3.873358 4.918533 4.099589 4.573927 4.730389 17 C 3.062563 4.040007 2.744895 4.797318 5.492856 18 O 3.810855 4.851243 3.339053 5.047074 5.608094 19 O 3.389289 4.122712 2.928605 5.452510 6.306541 20 C 4.508585 5.180657 3.773292 6.348132 7.217993 21 C 5.794159 6.505742 5.180414 7.695133 8.505144 22 H 5.987859 6.826827 5.448925 7.755703 8.458812 23 H 6.658849 7.329831 5.935750 8.461820 9.284916 24 H 6.009177 6.630397 5.537360 8.112580 8.954510 25 H 4.565979 5.316882 3.690200 6.049670 6.856820 26 H 4.647231 5.110426 3.860967 6.542970 7.503758 27 C 3.946270 4.748869 4.306020 5.787047 6.304783 28 C 4.468827 5.035582 5.061679 6.343720 6.837781 29 C 5.859321 6.398211 6.427442 7.703379 8.143902 30 C 6.682907 7.356587 7.093697 8.496992 8.911451 31 C 6.352466 7.172177 6.585542 8.096116 8.513404 32 C 5.095814 5.986080 5.260462 6.810359 7.267669 33 H 5.214475 6.197964 5.183115 6.764141 7.204487 34 H 7.243443 8.111734 7.377575 8.918322 9.306841 35 H 7.755420 8.399431 8.175366 9.561936 9.951652 36 H 6.457735 6.856433 7.125312 8.273267 8.695722 37 H 4.059967 4.432537 4.822367 5.904280 6.416445 38 H 2.114152 2.425107 3.051503 3.962618 4.607304 39 H 2.182093 2.488577 2.534358 4.576759 5.464714 11 12 13 14 15 11 H 0.000000 12 H 1.786868 0.000000 13 H 3.714102 2.554910 0.000000 14 H 3.605979 3.024028 1.769829 0.000000 15 H 4.735735 4.705643 3.067529 2.444741 0.000000 16 H 5.472557 4.835420 2.470404 2.514686 1.767163 17 C 5.461220 4.727770 2.858850 4.121022 3.463184 18 O 5.870884 4.808093 2.630508 4.037894 3.874605 19 O 5.921928 5.321309 3.934550 5.277632 4.523035 20 C 6.837072 5.987303 4.694163 6.260393 5.820402 21 C 8.231598 7.388160 5.797921 7.265872 6.526864 22 H 8.406383 7.485461 5.585323 6.957111 6.177245 23 H 8.991782 8.045421 6.565307 8.123980 7.556150 24 H 8.561747 7.922186 6.388813 7.733643 6.683313 25 H 6.641154 5.541260 4.223554 5.908770 5.874369 26 H 6.877175 6.149167 5.284263 6.859727 6.474249 27 C 6.323073 6.162265 4.304567 4.672876 2.668664 28 C 6.705931 6.896329 5.345632 5.419824 3.116500 29 C 8.067323 8.268638 6.603157 6.605535 4.217124 30 C 8.986216 8.952534 6.996688 7.121482 4.842527 31 C 8.711960 8.408472 6.240397 6.568795 4.556925 32 C 7.464423 7.059831 4.886569 5.367565 3.553523 33 H 7.521865 6.860451 4.524258 5.217772 3.848049 34 H 9.597232 9.155279 6.860459 7.253780 5.407175 35 H 10.038335 10.035523 8.061880 8.135450 5.835976 36 H 8.529860 8.925921 7.445358 7.314366 4.889146 37 H 6.114614 6.566294 5.389209 5.327838 3.106198 38 H 4.096706 4.631915 3.984844 4.029793 2.591294 39 H 4.699668 4.886951 4.214226 4.931732 3.778451 16 17 18 19 20 16 H 0.000000 17 C 2.734260 0.000000 18 O 2.616902 1.216394 0.000000 19 O 4.042779 1.345733 2.261673 0.000000 20 C 5.055495 2.387472 2.698128 1.454224 0.000000 21 C 5.620584 3.215679 3.380286 2.436696 1.520258 22 H 5.076582 3.075285 2.987955 2.747313 2.168501 23 H 6.562621 4.178589 4.175325 3.392798 2.167751 24 H 5.996680 3.614402 4.059200 2.663437 2.166413 25 H 4.901583 2.488857 2.337418 2.081904 1.093316 26 H 5.910712 3.188764 3.649437 2.029572 1.094894 27 C 2.764669 2.484595 3.301833 3.032666 4.323154 28 C 3.821014 3.747270 4.668618 4.055591 5.397399 29 C 4.794275 4.862888 5.684978 5.095074 6.305788 30 C 4.959105 5.058592 5.672101 5.331081 6.338135 31 C 4.188850 4.212701 4.614921 4.609049 5.463341 32 C 3.019276 2.855793 3.284514 3.431135 4.391789 33 H 2.799967 2.542147 2.582734 3.270683 3.974374 34 H 4.775476 4.828725 5.018625 5.220985 5.851694 35 H 5.953548 6.110756 6.682386 6.330183 7.258229 36 H 5.705855 5.822816 6.704403 5.977352 7.213139 37 H 4.218435 4.134782 5.151492 4.373086 5.789213 38 H 3.792736 3.480260 4.487723 3.794128 5.214514 39 H 4.332670 2.758935 3.938065 2.459243 3.782719 21 22 23 24 25 21 C 0.000000 22 H 1.097083 0.000000 23 H 1.098843 1.773722 0.000000 24 H 1.096062 1.777347 1.780354 0.000000 25 H 2.178460 2.506578 2.555355 3.085248 0.000000 26 H 2.177681 3.087916 2.525854 2.534777 1.787128 27 C 4.581855 4.271929 5.676345 4.439851 4.788669 28 C 5.620258 5.420895 6.713395 5.258393 5.993602 29 C 6.230982 5.946395 7.285798 5.725850 6.971485 30 C 5.965081 5.501956 6.955157 5.480604 6.968848 31 C 5.006685 4.377319 5.969876 4.707856 5.975075 32 C 4.233154 3.642085 5.266884 4.138217 4.804905 33 H 3.769337 2.997386 4.725563 3.935812 4.194435 34 H 5.161376 4.390166 6.004766 4.916907 6.300360 35 H 6.739908 6.256506 7.668839 6.182549 7.917680 36 H 7.162951 6.950500 8.205512 6.574368 7.926635 37 H 6.226989 6.162448 7.312968 5.863400 6.381426 38 H 6.122695 6.202693 7.148175 6.020606 5.596416 39 H 4.738982 5.058289 5.701466 4.580292 4.352120 26 27 28 29 30 26 H 0.000000 27 C 5.012035 0.000000 28 C 5.922544 1.400411 0.000000 29 C 6.858079 2.433749 1.391816 0.000000 30 C 7.020963 2.824283 2.416331 1.392438 0.000000 31 C 6.285647 2.435858 2.773309 2.399354 1.391186 32 C 5.257033 1.400459 2.394463 2.770590 2.414688 33 H 4.966841 2.163647 3.391359 3.860209 3.391181 34 H 6.735556 3.416216 3.863415 3.391911 2.155987 35 H 7.926155 3.914400 3.405541 2.159514 1.090150 36 H 7.673050 3.414449 2.149562 1.090157 2.155973 37 H 6.168861 2.166882 1.087511 2.131803 3.387012 38 H 5.463862 2.829307 2.739059 4.072773 5.137600 39 H 3.851615 2.884699 3.135728 4.400631 5.254371 31 32 33 34 35 31 C 0.000000 32 C 1.392860 0.000000 33 H 2.139780 1.090346 0.000000 34 H 1.090183 2.150682 2.450803 0.000000 35 H 2.159763 3.405395 4.290596 2.492825 0.000000 36 H 3.390984 3.860656 4.950200 4.298426 2.490200 37 H 3.860163 3.392249 4.309370 4.950296 4.283262 38 H 5.186516 4.216441 4.761278 6.219677 6.144330 39 H 5.114800 4.078496 4.482227 6.061311 6.267728 36 37 38 39 36 H 0.000000 37 H 2.440805 0.000000 38 H 4.497114 2.056455 0.000000 39 H 4.958264 2.806036 1.762938 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.007446 -0.621970 -1.288852 2 6 0 0.219624 -0.371393 0.020530 3 6 0 0.943650 -1.148643 1.155826 4 6 0 2.451417 -0.867585 1.211899 5 7 0 3.091521 -1.116441 -0.077479 6 6 0 2.497105 -0.292514 -1.123733 7 1 0 3.019524 -0.498447 -2.068168 8 1 0 2.633273 0.790829 -0.917509 9 6 0 4.530691 -0.936847 -0.001976 10 1 0 4.951739 -1.620092 0.746940 11 1 0 4.987149 -1.179276 -0.970582 12 1 0 4.829614 0.096744 0.270325 13 1 0 2.621243 0.173300 1.552823 14 1 0 2.916331 -1.523252 1.961392 15 1 0 0.793821 -2.220177 0.968414 16 1 0 0.480506 -0.919757 2.123234 17 6 0 0.218140 1.136561 0.340286 18 8 0 0.418281 1.606731 1.444141 19 8 0 -0.082650 1.872870 -0.745243 20 6 0 -0.149810 3.314447 -0.566050 21 6 0 -1.578938 3.734331 -0.261955 22 1 0 -1.908558 3.328225 0.702420 23 1 0 -1.659180 4.828985 -0.209512 24 1 0 -2.263227 3.373846 -1.038582 25 1 0 0.538397 3.602402 0.233195 26 1 0 0.200574 3.728418 -1.517182 27 6 0 -1.255317 -0.830022 -0.026712 28 6 0 -1.684566 -1.850339 -0.884528 29 6 0 -3.001059 -2.301736 -0.869075 30 6 0 -3.928050 -1.742151 0.006388 31 6 0 -3.515018 -0.739855 0.878287 32 6 0 -2.193834 -0.298946 0.866837 33 1 0 -1.893549 0.463956 1.585631 34 1 0 -4.222974 -0.297737 1.579593 35 1 0 -4.961586 -2.088860 0.010992 36 1 0 -3.304023 -3.097447 -1.549884 37 1 0 -0.988985 -2.324406 -1.573083 38 1 0 0.964390 -1.681619 -1.560551 39 1 0 0.570933 -0.057376 -2.121781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5427766 0.3352693 0.2463103 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1392.8598137695 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.39D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.013006 -0.005189 -0.018567 Ang= -2.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 0.038460 0.010255 0.017410 Ang= 4.98 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -789.450184117 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000984061 -0.001150686 -0.003585919 2 6 0.001531345 -0.001246004 0.000782862 3 6 0.001490873 -0.000751096 0.000653660 4 6 -0.000362370 0.001837403 0.003649883 5 7 0.001070369 -0.001342514 -0.001080360 6 6 -0.002833942 0.000553672 -0.000651992 7 1 0.000031408 -0.000240967 0.001327981 8 1 -0.000203636 -0.000124896 -0.000326086 9 6 0.001659661 0.000875319 -0.001385936 10 1 -0.001239453 0.000329621 0.000103708 11 1 -0.000334926 0.000290027 0.001181533 12 1 0.000463383 -0.000647700 -0.000305306 13 1 0.000044115 -0.000888033 -0.000194344 14 1 -0.001221060 -0.000706974 -0.000512565 15 1 -0.001094611 0.000745290 0.000057650 16 1 -0.000191308 0.001325990 -0.002149218 17 6 0.003982895 -0.001699653 0.004101536 18 8 -0.001880607 -0.000222576 -0.001849834 19 8 -0.002055232 0.004777661 -0.001517821 20 6 0.000084779 -0.001664865 -0.000323193 21 6 -0.001490634 -0.000124540 0.003034136 22 1 -0.000105316 0.000680636 -0.001875480 23 1 0.001332001 -0.000788938 -0.001349151 24 1 0.000308346 0.001003507 0.000000079 25 1 -0.000642568 -0.000882208 -0.000213113 26 1 0.000435785 -0.000892534 0.000960405 27 6 0.002531539 0.000165949 -0.003186968 28 6 0.002201458 0.000501139 -0.005339761 29 6 -0.001523666 -0.004623124 -0.000879396 30 6 -0.002213266 -0.004521483 0.001085546 31 6 -0.001328587 0.000591304 0.004116374 32 6 0.000193054 0.004779619 0.004649321 33 1 -0.000407507 -0.001281356 -0.002466577 34 1 0.000941171 0.000020504 -0.001907298 35 1 0.001114959 0.001808669 -0.000823524 36 1 0.000180356 0.001859319 0.000894531 37 1 -0.001337163 0.001353291 0.001229968 38 1 -0.000026756 -0.001221826 0.002761939 39 1 0.001879174 0.001523055 0.001332731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005339761 RMS 0.001808073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889699 RMS 0.000974610 Search for a local minimum. Step number 9 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00307 0.00328 0.00512 0.00567 Eigenvalues --- 0.00944 0.01049 0.01302 0.01891 0.02053 Eigenvalues --- 0.02163 0.02233 0.02785 0.02824 0.02842 Eigenvalues --- 0.02860 0.02870 0.02872 0.02878 0.02922 Eigenvalues --- 0.03716 0.04093 0.04208 0.04742 0.04951 Eigenvalues --- 0.05009 0.05070 0.05259 0.05427 0.05541 Eigenvalues --- 0.05572 0.05806 0.05836 0.06533 0.07125 Eigenvalues --- 0.07165 0.07554 0.07802 0.08302 0.08712 Eigenvalues --- 0.08957 0.09267 0.09346 0.09532 0.11702 Eigenvalues --- 0.12522 0.13731 0.14107 0.15208 0.15691 Eigenvalues --- 0.15979 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16032 0.16123 Eigenvalues --- 0.17383 0.18171 0.19672 0.21971 0.21999 Eigenvalues --- 0.22215 0.23616 0.24496 0.25001 0.25825 Eigenvalues --- 0.26839 0.27196 0.27359 0.28445 0.28877 Eigenvalues --- 0.29102 0.29187 0.30399 0.31716 0.31825 Eigenvalues --- 0.31892 0.31899 0.31963 0.32017 0.32057 Eigenvalues --- 0.32068 0.32098 0.32122 0.32126 0.32134 Eigenvalues --- 0.32140 0.32193 0.32411 0.32822 0.33215 Eigenvalues --- 0.33243 0.33543 0.33691 0.35338 0.36211 Eigenvalues --- 0.37280 0.39645 0.45736 0.50219 0.50545 Eigenvalues --- 0.52730 0.55541 0.56572 0.57078 0.92353 Eigenvalues --- 1.09345 RFO step: Lambda=-4.71547990D-04 EMin= 1.68062390D-04 Quartic linear search produced a step of 0.06911. Iteration 1 RMS(Cart)= 0.13371704 RMS(Int)= 0.00677475 Iteration 2 RMS(Cart)= 0.01322748 RMS(Int)= 0.00005622 Iteration 3 RMS(Cart)= 0.00013715 RMS(Int)= 0.00001870 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92629 -0.00116 -0.00055 -0.00605 -0.00660 2.91969 R2 2.89991 -0.00112 0.00036 0.00236 0.00271 2.90262 R3 2.06882 0.00007 0.00018 0.00152 0.00170 2.07052 R4 2.07275 -0.00218 0.00043 0.00134 0.00176 2.07451 R5 2.93804 -0.00098 0.00012 -0.00142 -0.00130 2.93674 R6 2.91298 0.00049 -0.00020 -0.00350 -0.00370 2.90928 R7 2.92024 -0.00170 0.00012 -0.00283 -0.00271 2.91753 R8 2.90028 -0.00128 0.00032 0.00088 0.00121 2.90149 R9 2.07505 -0.00111 0.00030 0.00125 0.00155 2.07660 R10 2.07248 -0.00203 0.00034 0.00086 0.00120 2.07368 R11 2.76065 0.00177 -0.00035 -0.00172 -0.00207 2.75859 R12 2.09454 -0.00087 0.00008 0.00003 0.00011 2.09465 R13 2.07680 -0.00123 0.00021 0.00012 0.00033 2.07713 R14 2.75591 0.00126 -0.00034 -0.00151 -0.00185 2.75406 R15 2.74444 0.00107 -0.00021 -0.00094 -0.00115 2.74329 R16 2.07637 -0.00132 0.00017 -0.00032 -0.00014 2.07622 R17 2.09981 -0.00011 0.00010 0.00065 0.00075 2.10056 R18 2.07438 -0.00118 0.00020 0.00032 0.00052 2.07491 R19 2.07468 -0.00120 0.00020 0.00029 0.00050 2.07517 R20 2.09735 -0.00080 0.00013 0.00017 0.00030 2.09765 R21 2.29865 -0.00212 0.00021 0.00086 0.00107 2.29972 R22 2.54307 0.00277 -0.00055 -0.00307 -0.00362 2.53944 R23 2.74808 -0.00198 0.00040 -0.00016 0.00024 2.74832 R24 2.87287 -0.00038 -0.00011 -0.00137 -0.00147 2.87140 R25 2.06607 -0.00109 0.00007 -0.00067 -0.00060 2.06547 R26 2.06905 -0.00129 0.00021 0.00024 0.00045 2.06950 R27 2.07319 -0.00184 0.00038 0.00127 0.00165 2.07483 R28 2.07651 -0.00172 0.00025 -0.00014 0.00010 2.07662 R29 2.07126 -0.00093 0.00014 0.00019 0.00033 2.07159 R30 2.64639 0.00159 -0.00050 -0.00371 -0.00421 2.64218 R31 2.64648 0.00262 -0.00017 -0.00031 -0.00048 2.64600 R32 2.63015 0.00389 -0.00025 0.00040 0.00015 2.63030 R33 2.05510 -0.00177 0.00020 -0.00062 -0.00041 2.05468 R34 2.63133 0.00237 -0.00032 -0.00127 -0.00159 2.62973 R35 2.06010 -0.00206 0.00031 0.00013 0.00044 2.06054 R36 2.62896 0.00354 -0.00022 0.00046 0.00024 2.62920 R37 2.06008 -0.00227 0.00035 0.00031 0.00066 2.06074 R38 2.63212 0.00225 -0.00038 -0.00209 -0.00247 2.62965 R39 2.06015 -0.00211 0.00032 0.00010 0.00041 2.06056 R40 2.06046 -0.00244 0.00054 0.00250 0.00304 2.06349 A1 1.94781 0.00028 -0.00047 -0.00208 -0.00260 1.94521 A2 1.92460 -0.00227 0.00131 0.00249 0.00376 1.92836 A3 1.93515 0.00033 0.00083 0.00807 0.00889 1.94404 A4 1.84698 0.00197 -0.00169 -0.00945 -0.01112 1.83586 A5 1.93641 -0.00106 0.00067 0.00278 0.00345 1.93986 A6 1.86932 0.00080 -0.00073 -0.00263 -0.00339 1.86593 A7 1.87510 0.00040 -0.00066 -0.00361 -0.00429 1.87080 A8 1.91154 0.00106 -0.00064 0.00006 -0.00050 1.91104 A9 1.99513 -0.00174 0.00233 0.01808 0.02042 2.01555 A10 1.91561 -0.00113 0.00126 0.00697 0.00818 1.92380 A11 1.89487 0.00131 -0.00087 -0.00248 -0.00336 1.89151 A12 1.87104 0.00007 -0.00140 -0.01881 -0.02018 1.85086 A13 1.97428 0.00016 0.00040 0.00262 0.00300 1.97728 A14 1.87514 -0.00031 -0.00052 -0.00553 -0.00604 1.86910 A15 1.92104 -0.00007 0.00072 0.00676 0.00747 1.92851 A16 1.89546 0.00040 -0.00032 0.00083 0.00051 1.89596 A17 1.92243 -0.00060 0.00041 -0.00075 -0.00038 1.92205 A18 1.87192 0.00046 -0.00079 -0.00455 -0.00532 1.86659 A19 1.94660 -0.00069 0.00011 0.00015 0.00024 1.94683 A20 1.91106 0.00012 -0.00008 0.00081 0.00074 1.91180 A21 1.90843 -0.00023 0.00017 -0.00167 -0.00150 1.90693 A22 1.94370 0.00057 -0.00015 0.00089 0.00074 1.94444 A23 1.89118 0.00001 0.00017 0.00002 0.00019 1.89137 A24 1.86052 0.00024 -0.00023 -0.00028 -0.00051 1.86001 A25 1.93731 -0.00018 0.00006 0.00042 0.00046 1.93777 A26 1.94685 0.00020 -0.00007 -0.00090 -0.00096 1.94589 A27 1.95125 0.00013 0.00006 0.00036 0.00042 1.95167 A28 1.93004 -0.00030 -0.00037 -0.00203 -0.00241 1.92763 A29 1.90585 0.00009 0.00001 -0.00141 -0.00138 1.90447 A30 1.92649 -0.00013 0.00034 0.00376 0.00410 1.93059 A31 1.89333 0.00002 0.00019 0.00014 0.00033 1.89365 A32 1.94736 0.00036 -0.00008 0.00081 0.00074 1.94809 A33 1.85875 -0.00003 -0.00008 -0.00136 -0.00145 1.85730 A34 1.91622 -0.00029 0.00012 0.00077 0.00088 1.91711 A35 1.91647 -0.00010 0.00009 0.00096 0.00105 1.91753 A36 1.97666 0.00041 -0.00010 -0.00046 -0.00056 1.97611 A37 1.88074 0.00044 -0.00038 -0.00222 -0.00260 1.87814 A38 1.88489 -0.00023 0.00012 0.00022 0.00035 1.88524 A39 1.88612 -0.00021 0.00012 0.00061 0.00073 1.88685 A40 2.17269 0.00164 -0.00017 -0.00045 -0.00063 2.17206 A41 1.94780 0.00034 -0.00064 -0.00561 -0.00625 1.94155 A42 2.16193 -0.00197 0.00078 0.00602 0.00679 2.16873 A43 2.04127 0.00121 -0.00004 -0.00037 -0.00041 2.04087 A44 1.91969 0.00263 -0.00181 -0.01183 -0.01363 1.90606 A45 1.89874 -0.00084 0.00014 0.00011 0.00026 1.89900 A46 1.82656 -0.00103 0.00062 0.00328 0.00391 1.83047 A47 1.95278 -0.00084 0.00065 0.00492 0.00555 1.95833 A48 1.94999 -0.00043 0.00040 0.00344 0.00383 1.95383 A49 1.91136 0.00050 -0.00002 -0.00020 -0.00024 1.91112 A50 1.93482 -0.00072 0.00002 -0.00029 -0.00028 1.93454 A51 1.93193 -0.00141 0.00114 0.00624 0.00737 1.93929 A52 1.93299 0.00015 -0.00013 -0.00097 -0.00111 1.93188 A53 1.88059 0.00108 -0.00041 -0.00103 -0.00144 1.87915 A54 1.88970 0.00059 -0.00077 -0.00486 -0.00564 1.88406 A55 1.89216 0.00040 0.00011 0.00070 0.00081 1.89297 A56 2.12647 0.00030 0.00166 0.01895 0.02060 2.14707 A57 2.10317 -0.00167 -0.00170 -0.02140 -0.02311 2.08006 A58 2.05072 0.00141 -0.00005 0.00252 0.00247 2.05318 A59 2.11697 -0.00084 -0.00002 -0.00208 -0.00210 2.11487 A60 2.10527 -0.00053 0.00049 0.00372 0.00421 2.10948 A61 2.06082 0.00138 -0.00048 -0.00161 -0.00209 2.05872 A62 2.10174 -0.00002 0.00006 0.00075 0.00081 2.10255 A63 2.08594 -0.00020 0.00006 -0.00003 0.00002 2.08596 A64 2.09550 0.00022 -0.00012 -0.00072 -0.00084 2.09467 A65 2.07822 0.00011 -0.00001 0.00034 0.00032 2.07854 A66 2.10134 0.00002 -0.00003 -0.00039 -0.00042 2.10092 A67 2.10361 -0.00013 0.00005 0.00007 0.00012 2.10373 A68 2.09963 0.00003 -0.00011 -0.00097 -0.00108 2.09855 A69 2.09734 0.00020 -0.00005 -0.00001 -0.00006 2.09728 A70 2.08620 -0.00023 0.00016 0.00099 0.00115 2.08735 A71 2.11866 -0.00066 0.00012 -0.00042 -0.00030 2.11836 A72 2.09600 -0.00083 -0.00005 -0.00315 -0.00320 2.09280 A73 2.06837 0.00149 -0.00007 0.00361 0.00354 2.07191 D1 -0.92535 -0.00026 -0.00162 -0.00913 -0.01072 -0.93607 D2 1.15441 -0.00079 -0.00085 -0.00284 -0.00370 1.15071 D3 -3.02916 -0.00110 -0.00153 -0.01484 -0.01636 -3.04552 D4 1.12219 0.00091 -0.00317 -0.02056 -0.02374 1.09845 D5 -3.08124 0.00038 -0.00240 -0.01428 -0.01671 -3.09795 D6 -0.98162 0.00007 -0.00308 -0.02627 -0.02938 -1.01100 D7 -3.09362 0.00067 -0.00276 -0.01718 -0.01991 -3.11353 D8 -1.01386 0.00014 -0.00199 -0.01089 -0.01289 -1.02675 D9 1.08576 -0.00017 -0.00267 -0.02289 -0.02555 1.06021 D10 1.04447 -0.00036 0.00205 0.01017 0.01222 1.05669 D11 3.12652 -0.00046 0.00206 0.00822 0.01030 3.13682 D12 -1.11895 -0.00052 0.00217 0.00791 0.01009 -1.10886 D13 -1.04939 0.00101 0.00179 0.01417 0.01594 -1.03345 D14 1.03266 0.00091 0.00181 0.01222 0.01402 1.04668 D15 3.07037 0.00085 0.00191 0.01191 0.01381 3.08418 D16 -3.07116 -0.00051 0.00327 0.02120 0.02446 -3.04669 D17 -0.98910 -0.00062 0.00329 0.01925 0.02254 -0.96656 D18 1.04861 -0.00067 0.00339 0.01894 0.02233 1.07094 D19 0.88316 0.00079 0.00032 0.00309 0.00341 0.88657 D20 -1.20851 0.00040 0.00083 0.00418 0.00502 -1.20348 D21 3.04191 0.00007 0.00168 0.00912 0.01083 3.05274 D22 -1.19398 -0.00009 0.00076 0.00124 0.00197 -1.19201 D23 2.99754 -0.00047 0.00127 0.00233 0.00358 3.00112 D24 0.96477 -0.00081 0.00212 0.00727 0.00939 0.97416 D25 3.04923 -0.00029 0.00222 0.02136 0.02356 3.07279 D26 0.95756 -0.00067 0.00273 0.02245 0.02518 0.98273 D27 -1.07521 -0.00101 0.00358 0.02739 0.03098 -1.04423 D28 -2.37017 -0.00072 0.00646 0.04536 0.05185 -2.31832 D29 0.81216 -0.00097 0.00753 0.04635 0.05391 0.86607 D30 -0.31558 -0.00028 0.00603 0.04512 0.05116 -0.26442 D31 2.86675 -0.00052 0.00710 0.04611 0.05322 2.91997 D32 1.73929 0.00071 0.00489 0.03521 0.04007 1.77936 D33 -1.36156 0.00046 0.00597 0.03621 0.04213 -1.31943 D34 0.45013 -0.00100 -0.01959 -0.18358 -0.20311 0.24702 D35 -2.77434 -0.00040 -0.02125 -0.18244 -0.20363 -2.97798 D36 -1.64265 -0.00131 -0.01965 -0.18892 -0.20852 -1.85117 D37 1.41606 -0.00072 -0.02130 -0.18778 -0.20904 1.20702 D38 2.57217 -0.00072 -0.01989 -0.18547 -0.20546 2.36671 D39 -0.65230 -0.00012 -0.02155 -0.18433 -0.20599 -0.85829 D40 -0.94749 -0.00055 0.00102 0.00490 0.00593 -0.94157 D41 1.21185 -0.00021 0.00085 0.00671 0.00757 1.21942 D42 -3.03881 0.00002 0.00063 0.00588 0.00652 -3.03230 D43 1.13250 -0.00058 0.00040 0.00016 0.00056 1.13306 D44 -2.99134 -0.00024 0.00023 0.00197 0.00220 -2.98914 D45 -0.95882 0.00000 0.00001 0.00114 0.00115 -0.95766 D46 -3.10548 -0.00012 -0.00051 -0.00526 -0.00577 -3.11125 D47 -0.94613 0.00022 -0.00068 -0.00345 -0.00413 -0.95026 D48 1.08639 0.00045 -0.00090 -0.00428 -0.00518 1.08121 D49 1.01975 0.00010 -0.00104 -0.00656 -0.00759 1.01216 D50 -3.07489 0.00029 -0.00096 -0.00645 -0.00741 -3.08230 D51 -1.12101 0.00003 -0.00091 -0.00836 -0.00926 -1.13027 D52 1.06754 0.00022 -0.00083 -0.00824 -0.00907 1.05847 D53 3.12122 -0.00060 -0.00065 -0.00853 -0.00918 3.11204 D54 -0.97342 -0.00041 -0.00058 -0.00842 -0.00899 -0.98241 D55 -1.06978 0.00033 -0.00054 -0.00113 -0.00166 -1.07144 D56 3.12380 0.00039 -0.00046 0.00172 0.00127 3.12507 D57 1.08160 0.00021 -0.00043 0.00283 0.00241 1.08401 D58 3.02732 0.00011 -0.00055 -0.00053 -0.00107 3.02625 D59 0.93772 0.00016 -0.00046 0.00232 0.00186 0.93958 D60 -1.10448 -0.00001 -0.00043 0.00343 0.00300 -1.10149 D61 1.02752 -0.00020 0.00043 0.00274 0.00318 1.03070 D62 3.09229 0.00010 0.00010 0.00106 0.00117 3.09346 D63 -1.08081 0.00003 0.00026 0.00222 0.00248 -1.07833 D64 -3.07486 -0.00019 0.00051 0.00288 0.00338 -3.07148 D65 -1.01009 0.00011 0.00018 0.00120 0.00137 -1.00872 D66 1.09999 0.00004 0.00034 0.00235 0.00268 1.10267 D67 3.11525 -0.00013 -0.00166 -0.02193 -0.02360 3.09165 D68 0.01410 -0.00047 -0.00058 -0.02077 -0.02134 -0.00724 D69 -1.62444 0.00031 -0.00688 -0.04899 -0.05589 -1.68033 D70 0.52007 0.00040 -0.00715 -0.05037 -0.05751 0.46256 D71 2.56173 0.00006 -0.00679 -0.04886 -0.05565 2.50608 D72 1.14031 0.00014 -0.00167 -0.01941 -0.02108 1.11923 D73 -3.05695 0.00010 -0.00142 -0.01683 -0.01825 -3.07521 D74 -0.95773 -0.00022 -0.00062 -0.01246 -0.01309 -0.97082 D75 -0.97207 -0.00005 -0.00103 -0.01470 -0.01572 -0.98780 D76 1.11384 -0.00008 -0.00079 -0.01212 -0.01290 1.10095 D77 -3.07012 -0.00041 0.00001 -0.00775 -0.00773 -3.07785 D78 -3.12233 0.00024 -0.00177 -0.02064 -0.02242 3.13844 D79 -1.03641 0.00020 -0.00153 -0.01805 -0.01959 -1.05600 D80 1.06282 -0.00012 -0.00073 -0.01369 -0.01443 1.04839 D81 3.08316 0.00019 -0.00151 -0.00601 -0.00755 3.07561 D82 -0.04090 -0.00033 -0.00106 -0.00778 -0.00886 -0.04975 D83 0.02206 -0.00025 0.00015 -0.00600 -0.00585 0.01621 D84 -3.10199 -0.00077 0.00060 -0.00776 -0.00716 -3.10915 D85 -3.09365 -0.00007 0.00100 0.00327 0.00424 -3.08941 D86 0.02918 0.00008 0.00089 0.00618 0.00704 0.03622 D87 -0.03142 0.00046 -0.00052 0.00519 0.00468 -0.02675 D88 3.09141 0.00061 -0.00064 0.00810 0.00747 3.09888 D89 0.00145 -0.00010 0.00026 0.00272 0.00298 0.00443 D90 3.14110 -0.00008 0.00009 0.00113 0.00122 -3.14087 D91 3.12593 0.00039 -0.00017 0.00450 0.00431 3.13024 D92 -0.01760 0.00041 -0.00034 0.00290 0.00255 -0.01505 D93 -0.01630 0.00027 -0.00031 0.00156 0.00125 -0.01505 D94 3.13050 0.00014 -0.00043 -0.00223 -0.00266 3.12785 D95 3.12724 0.00025 -0.00014 0.00317 0.00302 3.13027 D96 -0.00914 0.00012 -0.00026 -0.00062 -0.00089 -0.01002 D97 0.00706 -0.00006 -0.00005 -0.00236 -0.00241 0.00466 D98 -3.12863 -0.00020 0.00001 -0.00426 -0.00425 -3.13288 D99 -3.13975 0.00007 0.00007 0.00144 0.00151 -3.13824 D100 0.00774 -0.00007 0.00014 -0.00047 -0.00033 0.00741 D101 0.01734 -0.00033 0.00048 -0.00115 -0.00067 0.01668 D102 -3.10578 -0.00045 0.00059 -0.00394 -0.00336 -3.10914 D103 -3.13011 -0.00019 0.00041 0.00074 0.00116 -3.12895 D104 0.02995 -0.00031 0.00052 -0.00205 -0.00153 0.02842 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.778009 0.001800 NO RMS Displacement 0.139374 0.001200 NO Predicted change in Energy=-3.514198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130493 0.086952 -0.073572 2 6 0 0.046455 0.076019 1.469136 3 6 0 1.503903 0.079188 2.008510 4 6 0 2.377464 1.180398 1.390703 5 7 0 2.360759 1.122821 -0.067847 6 6 0 1.002055 1.245709 -0.580483 7 1 0 1.039441 1.214415 -1.678091 8 1 0 0.548977 2.223871 -0.309365 9 6 0 3.248589 2.113245 -0.649406 10 1 0 4.274936 1.946599 -0.296660 11 1 0 3.252965 2.014122 -1.743050 12 1 0 2.964548 3.156616 -0.398681 13 1 0 2.042641 2.170277 1.760394 14 1 0 3.415055 1.053433 1.730488 15 1 0 1.942300 -0.897383 1.760171 16 1 0 1.508483 0.162951 3.102642 17 6 0 -0.702406 1.331568 1.951777 18 8 0 -0.321668 2.056790 2.851824 19 8 0 -1.858615 1.494651 1.286628 20 6 0 -2.698784 2.611159 1.689939 21 6 0 -3.754679 2.115973 2.663945 22 1 0 -3.291120 1.747451 3.588504 23 1 0 -4.449788 2.921884 2.937641 24 1 0 -4.331868 1.294073 2.224551 25 1 0 -2.066276 3.388387 2.126396 26 1 0 -3.141760 2.980399 0.758944 27 6 0 -0.697916 -1.128082 2.085286 28 6 0 -1.011572 -2.281899 1.360556 29 6 0 -1.614552 -3.376277 1.973847 30 6 0 -1.924882 -3.342737 3.329982 31 6 0 -1.607727 -2.207143 4.068624 32 6 0 -0.993719 -1.120182 3.453866 33 1 0 -0.727996 -0.253994 4.063352 34 1 0 -1.835610 -2.165239 5.134124 35 1 0 -2.408909 -4.196072 3.806139 36 1 0 -1.846758 -4.262750 1.382921 37 1 0 -0.777206 -2.356273 0.301431 38 1 0 0.621930 -0.822275 -0.437298 39 1 0 -0.868141 0.114045 -0.528680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545034 0.000000 3 C 2.494270 1.554056 0.000000 4 C 2.896309 2.580582 1.535402 0.000000 5 N 2.459094 2.968858 2.476819 1.459782 0.000000 6 C 1.536000 2.546033 2.883663 2.404494 1.457386 7 H 2.161444 3.490990 3.885293 3.347979 2.084984 8 H 2.190240 2.833525 3.299106 2.706000 2.133821 9 C 3.762974 4.346513 3.774366 2.406473 1.451686 10 H 4.548018 4.949460 4.059515 2.652293 2.096435 11 H 4.031249 4.935189 4.569179 3.358870 2.096843 12 H 4.190513 4.636171 4.171165 2.729836 2.147169 13 H 3.370457 2.907834 2.173581 1.108439 2.130922 14 H 3.870022 3.517259 2.163088 1.099168 2.085753 15 H 2.759379 2.150916 1.098887 2.154773 2.756444 16 H 3.463087 2.193952 1.097343 2.172800 3.420487 17 C 2.518894 1.539525 2.537612 3.134207 3.674974 18 O 3.555651 2.443520 2.820426 3.191904 4.073352 19 O 2.790755 2.382251 3.719030 4.248995 4.447019 20 C 4.181674 3.743264 4.916803 5.282510 5.559131 21 C 5.167735 4.476337 5.677215 6.332426 6.771087 22 H 5.279725 4.292413 5.317117 6.106122 6.760385 23 H 6.171160 5.520113 6.662630 7.213678 7.658533 24 H 5.162478 4.606954 5.964801 6.761905 7.076417 25 H 4.534879 3.983391 4.869382 5.016302 5.435635 26 H 4.446657 4.370871 5.617885 5.839603 5.866165 27 C 2.612133 1.543888 2.512251 3.907619 4.365552 28 C 2.995411 2.586695 3.510298 4.844995 5.000507 29 C 4.385323 3.864198 4.654696 6.086011 6.341411 30 C 5.250859 4.363120 5.021198 6.536799 7.060678 31 C 5.044013 3.834903 4.376485 5.876091 6.629324 32 C 3.894078 2.540081 3.125005 4.573203 5.355936 33 H 4.238795 2.727386 3.052009 4.341015 5.338804 34 H 6.004833 4.690153 5.095023 6.554119 7.448581 35 H 6.312291 5.453546 6.067900 7.592768 8.127000 36 H 4.995078 4.734618 5.520029 6.889991 6.986581 37 H 2.633229 2.820993 3.748206 4.862766 4.699711 38 H 1.095673 2.184627 2.751816 3.230200 2.635037 39 H 1.097783 2.197545 3.473492 3.918558 3.414058 6 7 8 9 10 6 C 0.000000 7 H 1.098690 0.000000 8 H 1.111569 1.770019 0.000000 9 C 2.409208 2.597388 2.723191 0.000000 10 H 3.359100 3.593449 3.736283 1.097993 0.000000 11 H 2.647379 2.354451 3.067735 1.098135 1.772294 12 H 2.745177 3.019118 2.590941 1.110029 1.786523 13 H 2.723481 3.707190 2.552999 2.695311 3.043788 14 H 3.346660 4.157869 3.707470 2.610520 2.376231 15 H 3.309920 4.134791 3.995817 4.071405 4.214259 16 H 3.872241 4.917417 4.099981 4.572689 4.731799 17 C 3.053670 4.027866 2.734032 4.794532 5.496150 18 O 3.767071 4.804409 3.283147 5.000854 5.572600 19 O 3.425129 4.155337 2.979171 5.496765 6.350710 20 C 4.551426 5.221958 3.833427 6.410281 7.281551 21 C 5.823246 6.530672 5.231986 7.747520 8.559707 22 H 6.005294 6.839219 5.492423 7.801377 8.507607 23 H 6.701444 7.372385 6.001494 8.531460 9.355891 24 H 6.026715 6.639874 5.577447 8.148252 8.992184 25 H 4.618757 5.370824 3.758800 6.130159 6.939807 26 H 4.687688 5.151726 3.916014 6.600906 7.562435 27 C 3.953620 4.761167 4.304032 5.793069 6.313208 28 C 4.501815 5.065988 5.052317 6.442531 6.969486 29 C 5.893555 6.438539 6.423050 7.788867 8.256772 30 C 6.701682 7.391593 7.095911 8.506943 8.920054 31 C 6.351956 7.193003 6.591817 8.031773 8.421105 32 C 5.084932 5.993419 5.265407 6.729716 7.157536 33 H 5.177585 6.184192 5.185666 6.605084 6.991541 34 H 7.234891 8.129837 7.387971 8.809298 9.150923 35 H 7.777539 8.440454 8.179373 9.574270 9.961885 36 H 6.504907 6.906467 7.118963 8.411078 8.879874 37 H 4.113127 4.468616 4.807240 6.089968 6.663075 38 H 2.107500 2.421155 3.049704 3.944820 4.585946 39 H 2.186545 2.484116 2.551017 4.578083 5.464735 11 12 13 14 15 11 H 0.000000 12 H 1.787681 0.000000 13 H 3.709904 2.546445 0.000000 14 H 3.607584 3.026500 1.769677 0.000000 15 H 4.739964 4.705374 3.069300 2.444498 0.000000 16 H 5.472731 4.831296 2.473118 2.512127 1.764861 17 C 5.455510 4.722500 2.876689 4.132773 3.464016 18 O 5.821743 4.751275 2.606541 4.028303 3.878711 19 O 5.964650 5.372644 3.987571 5.310677 4.515864 20 C 6.896751 6.060791 4.762399 6.309293 5.818458 21 C 8.278831 7.457253 5.867560 7.307901 6.507894 22 H 8.445214 7.550946 5.654182 6.993331 6.142201 23 H 9.058990 8.133789 6.640968 8.173376 7.538701 24 H 8.590112 7.974215 6.451165 7.766391 6.662080 25 H 6.719787 5.633730 4.301272 5.971076 5.879679 26 H 6.934419 6.217568 5.342023 6.902820 6.472041 27 C 6.335540 6.159738 4.300625 4.669199 2.670143 28 C 6.802532 6.962894 5.413866 5.554846 3.286630 29 C 8.158703 8.323205 6.647170 6.706601 4.340711 30 C 9.013417 8.947125 6.971238 7.099269 4.837268 31 C 8.673002 8.344605 6.149383 6.428575 4.432507 32 C 7.407167 6.985771 4.786904 5.208831 3.396829 33 H 7.396398 6.721375 4.342479 4.931175 3.584560 34 H 9.521353 9.054037 6.724550 7.036623 5.221457 35 H 10.070592 10.030782 8.033166 8.110745 5.830983 36 H 8.670524 9.020519 7.526868 7.487943 5.081829 37 H 6.286695 6.699465 5.528992 5.589575 3.413502 38 H 4.083195 4.617459 3.975378 4.002390 2.564740 39 H 4.697713 4.895268 4.235634 4.932754 3.763032 16 17 18 19 20 16 H 0.000000 17 C 2.752851 0.000000 18 O 2.645561 1.216960 0.000000 19 O 4.050764 1.343816 2.264519 0.000000 20 C 5.068585 2.385674 2.703327 1.454350 0.000000 21 C 5.630952 3.230920 3.438657 2.424479 1.519477 22 H 5.077686 3.090837 3.075067 2.722978 2.168272 23 H 6.568100 4.188544 4.218664 3.387774 2.172401 24 H 6.013334 3.639891 4.130001 2.652717 2.165061 25 H 4.912779 2.474093 2.311504 2.081963 1.092998 26 H 5.920785 3.176782 3.631269 2.032820 1.095134 27 C 2.751359 2.463275 3.297355 2.977214 4.259307 28 C 3.919545 3.674543 4.639404 3.871082 5.186250 29 C 4.853212 4.795446 5.653371 4.925218 6.091433 30 C 4.912182 5.024244 5.652771 5.251668 6.223950 31 C 4.032522 4.221744 4.616890 4.637426 5.483118 32 C 2.833867 2.890020 3.302614 3.504614 4.465602 33 H 2.469544 2.640721 2.640573 3.470771 4.210248 34 H 4.553059 4.862010 5.032538 5.310230 5.951593 35 H 5.902707 6.075000 6.660749 6.247807 7.134475 36 H 5.813942 5.738426 6.664845 5.758218 6.933314 37 H 4.406546 4.040966 5.117337 4.119426 5.504162 38 H 3.779924 3.478589 4.471880 3.806989 5.228838 39 H 4.340189 2.768122 3.937092 2.486454 3.809081 21 22 23 24 25 21 C 0.000000 22 H 1.097954 0.000000 23 H 1.098899 1.773535 0.000000 24 H 1.096236 1.774563 1.781059 0.000000 25 H 2.181445 2.516084 2.560639 3.086858 0.000000 26 H 2.179893 3.090126 2.541866 2.531414 1.786910 27 C 4.494723 4.153680 5.586168 4.369420 4.719385 28 C 5.344598 5.137679 6.433341 4.955646 5.818166 29 C 5.934744 5.627662 6.973829 5.409143 6.781446 30 C 5.795626 5.276690 6.765690 5.339997 6.839346 31 C 5.027112 4.324712 5.971879 4.804171 5.940747 32 C 4.326613 3.676888 5.343145 4.299196 4.820763 33 H 4.090952 3.286467 5.020474 4.331927 4.337019 34 H 5.302205 4.451583 6.126768 5.163696 6.320000 35 H 6.554206 6.012581 7.455520 6.028340 7.775793 36 H 6.780065 6.563024 7.798197 6.145111 7.690308 37 H 5.869225 5.827964 6.949561 5.446011 6.163872 38 H 6.116021 6.174344 7.150612 6.008700 5.615038 39 H 4.746858 5.048766 5.720798 4.579318 4.382496 26 27 28 29 30 26 H 0.000000 27 C 4.960965 0.000000 28 C 5.708889 1.398180 0.000000 29 C 6.649487 2.430436 1.391896 0.000000 30 C 6.933475 2.821243 2.416227 1.391594 0.000000 31 C 6.341753 2.434288 2.773919 2.398961 1.391314 32 C 5.356441 1.400204 2.394129 2.768728 2.412916 33 H 5.216001 2.162794 3.390858 3.860138 3.392743 34 H 6.879376 3.415472 3.864255 3.391583 2.156247 35 H 7.830977 3.911700 3.405509 2.158787 1.090499 36 H 7.384415 3.411642 2.149839 1.090389 2.154896 37 H 5.854955 2.167228 1.087292 2.130382 3.385616 38 H 5.482397 2.863380 2.833921 4.163940 5.199171 39 H 3.878569 2.899082 3.054559 4.359141 5.287279 31 32 33 34 35 31 C 0.000000 32 C 1.391552 0.000000 33 H 2.142136 1.091954 0.000000 34 H 1.090402 2.150393 2.454836 0.000000 35 H 2.160239 3.404109 4.293205 2.493292 0.000000 36 H 3.390525 3.859044 4.950401 4.297814 2.488462 37 H 3.860537 3.393028 4.309762 4.950922 4.281389 38 H 5.214649 4.223769 4.732979 6.235687 6.210897 39 H 5.202894 4.171302 4.608888 6.180492 6.304104 36 37 38 39 36 H 0.000000 37 H 2.438897 0.000000 38 H 4.609174 2.203736 0.000000 39 H 4.875269 2.607647 1.762202 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.048173 -0.576368 -1.312435 2 6 0 0.247827 -0.373194 -0.006564 3 6 0 0.980680 -1.168216 1.109660 4 6 0 2.483022 -0.860980 1.187328 5 7 0 3.136575 -1.051245 -0.104041 6 6 0 2.528273 -0.210042 -1.126938 7 1 0 3.060702 -0.372845 -2.074110 8 1 0 2.637072 0.869859 -0.887016 9 6 0 4.569463 -0.837538 -0.011557 10 1 0 5.004263 -1.535903 0.715647 11 1 0 5.039756 -1.035053 -0.984035 12 1 0 4.839077 0.193489 0.299015 13 1 0 2.631485 0.169399 1.568006 14 1 0 2.953784 -1.535430 1.916484 15 1 0 0.851923 -2.235829 0.883436 16 1 0 0.507659 -0.988238 2.083324 17 6 0 0.209630 1.125224 0.344749 18 8 0 0.442472 1.579446 1.449493 19 8 0 -0.165975 1.863915 -0.713124 20 6 0 -0.305790 3.295817 -0.500418 21 6 0 -1.763932 3.619815 -0.221746 22 1 0 -2.096863 3.149540 0.712868 23 1 0 -1.916683 4.703524 -0.122653 24 1 0 -2.404139 3.251689 -1.031902 25 1 0 0.348429 3.595320 0.322346 26 1 0 0.044582 3.753922 -1.431384 27 6 0 -1.223479 -0.838989 -0.049951 28 6 0 -1.733720 -1.658310 -1.061522 29 6 0 -3.046510 -2.119166 -1.021921 30 6 0 -3.886417 -1.767279 0.030347 31 6 0 -3.390617 -0.963180 1.051796 32 6 0 -2.073782 -0.514902 1.014250 33 1 0 -1.701469 0.089336 1.844096 34 1 0 -4.031029 -0.683560 1.888851 35 1 0 -4.918478 -2.118722 0.053300 36 1 0 -3.416270 -2.757389 -1.824976 37 1 0 -1.110072 -1.967139 -1.896920 38 1 0 1.048117 -1.633152 -1.601756 39 1 0 0.603229 -0.017138 -2.145750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542597 0.3297582 0.2494642 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1394.1118666443 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.40D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.016970 -0.005282 -0.011585 Ang= -2.43 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) = -789.450293603 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 -0.000747843 -0.002192976 -0.005362333 2 6 0.001655092 -0.001213927 0.001841288 3 6 0.002263753 -0.001038737 0.000542593 4 6 -0.000427329 0.001715230 0.004646083 5 7 0.001352435 -0.001389890 -0.001366780 6 6 -0.003897525 0.000778635 -0.000980259 7 1 0.000074118 -0.000335372 0.001293536 8 1 -0.000251235 -0.000373435 -0.000218473 9 6 0.002172379 0.001144085 -0.001786991 10 1 -0.001453253 0.000361007 0.000249440 11 1 -0.000544624 0.000324369 0.001306013 12 1 0.000538800 -0.000732417 -0.000361902 13 1 -0.000101956 -0.001178649 -0.000298316 14 1 -0.001221222 -0.000730420 -0.000614671 15 1 -0.000980114 0.001173392 0.000072949 16 1 -0.000299610 0.001793371 -0.002816723 17 6 0.006377179 -0.000964620 0.005173219 18 8 -0.002982551 -0.000577895 -0.002148671 19 8 -0.002902466 0.005987160 -0.002013786 20 6 0.000033140 -0.001950972 -0.000664438 21 6 -0.002174299 -0.000573967 0.003970912 22 1 0.000031249 0.001036172 -0.002199154 23 1 0.001503689 -0.000563659 -0.001685775 24 1 0.000229083 0.001217918 -0.000027805 25 1 -0.000690123 -0.000912458 -0.000076995 26 1 0.000225103 -0.000951606 0.001113099 27 6 0.004095324 -0.000437500 -0.003624128 28 6 0.001525149 0.000680076 -0.006837850 29 6 -0.002663285 -0.005077522 -0.001098607 30 6 -0.002828161 -0.004824386 0.001337885 31 6 -0.001070528 0.000607477 0.005074469 32 6 0.001206343 0.005059481 0.006050653 33 1 -0.001604979 -0.001663565 -0.002980535 34 1 0.000738871 0.000006490 -0.002131977 35 1 0.001387112 0.001885826 -0.000927495 36 1 0.000558440 0.001903333 0.000984896 37 1 -0.000349140 0.002219822 0.000960726 38 1 -0.000824469 -0.002549262 0.003682587 39 1 0.002047454 0.002339390 0.001923315 ------------------------------------------------------------------- Cartesian Forces: Max 0.006837850 RMS 0.002282916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570993 RMS 0.001360489 Search for a local minimum. Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.09D-04 DEPred=-3.51D-04 R= 3.12D-01 Trust test= 3.12D-01 RLast= 5.43D-01 DXMaxT set to 3.49D-01 ITU= 0 0 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00286 0.00330 0.00511 0.00530 Eigenvalues --- 0.00844 0.00944 0.01162 0.01584 0.02013 Eigenvalues --- 0.02112 0.02185 0.02570 0.02799 0.02836 Eigenvalues --- 0.02860 0.02863 0.02873 0.02876 0.02884 Eigenvalues --- 0.03679 0.03823 0.04190 0.04347 0.04928 Eigenvalues --- 0.04975 0.05052 0.05250 0.05360 0.05480 Eigenvalues --- 0.05531 0.05794 0.05820 0.06620 0.07096 Eigenvalues --- 0.07130 0.07268 0.07574 0.08112 0.08351 Eigenvalues --- 0.08804 0.09078 0.09297 0.09475 0.11610 Eigenvalues --- 0.12116 0.12917 0.13684 0.14964 0.15330 Eigenvalues --- 0.15816 0.15979 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16021 0.16087 Eigenvalues --- 0.16297 0.17840 0.19631 0.21208 0.21996 Eigenvalues --- 0.22005 0.22602 0.24193 0.25015 0.25607 Eigenvalues --- 0.26323 0.27190 0.27358 0.27553 0.28533 Eigenvalues --- 0.28956 0.29198 0.30081 0.31706 0.31812 Eigenvalues --- 0.31863 0.31892 0.31966 0.31988 0.32051 Eigenvalues --- 0.32067 0.32091 0.32102 0.32125 0.32133 Eigenvalues --- 0.32136 0.32192 0.32446 0.32825 0.33215 Eigenvalues --- 0.33240 0.33335 0.33653 0.35307 0.36216 Eigenvalues --- 0.37263 0.39685 0.40256 0.50194 0.50391 Eigenvalues --- 0.52292 0.55581 0.56560 0.57012 0.61790 Eigenvalues --- 0.98959 RFO step: Lambda=-3.94032722D-03 EMin= 2.01134795D-03 Quartic linear search produced a step of -0.35105. Iteration 1 RMS(Cart)= 0.09183571 RMS(Int)= 0.00209251 Iteration 2 RMS(Cart)= 0.00354843 RMS(Int)= 0.00046991 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00046989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91969 -0.00122 0.00232 -0.00955 -0.00725 2.91244 R2 2.90262 -0.00150 -0.00095 -0.00716 -0.00838 2.89424 R3 2.07052 0.00052 -0.00060 -0.00025 -0.00085 2.06967 R4 2.07451 -0.00260 -0.00062 -0.01853 -0.01915 2.05536 R5 2.93674 -0.00067 0.00046 -0.01605 -0.01570 2.92104 R6 2.90928 0.00205 0.00130 -0.00861 -0.00731 2.90197 R7 2.91753 -0.00203 0.00095 -0.03384 -0.03289 2.88463 R8 2.90149 -0.00162 -0.00042 -0.01438 -0.01454 2.88695 R9 2.07660 -0.00145 -0.00054 -0.01149 -0.01203 2.06456 R10 2.07368 -0.00267 -0.00042 -0.01567 -0.01609 2.05759 R11 2.75859 0.00274 0.00073 0.01203 0.01275 2.77134 R12 2.09465 -0.00112 -0.00004 -0.00559 -0.00563 2.08902 R13 2.07713 -0.00126 -0.00012 -0.01266 -0.01277 2.06435 R14 2.75406 0.00172 0.00065 0.01177 0.01256 2.76662 R15 2.74329 0.00142 0.00040 0.00755 0.00795 2.75124 R16 2.07622 -0.00128 0.00005 -0.01321 -0.01316 2.06307 R17 2.10056 -0.00028 -0.00026 -0.00219 -0.00245 2.09811 R18 2.07491 -0.00133 -0.00018 -0.01083 -0.01101 2.06390 R19 2.07517 -0.00133 -0.00017 -0.01109 -0.01127 2.06391 R20 2.09765 -0.00091 -0.00010 -0.00715 -0.00726 2.09040 R21 2.29972 -0.00287 -0.00038 -0.00695 -0.00733 2.29239 R22 2.53944 0.00439 0.00127 0.01390 0.01517 2.55462 R23 2.74832 -0.00146 -0.00008 -0.02207 -0.02215 2.72617 R24 2.87140 -0.00005 0.00052 -0.00259 -0.00207 2.86933 R25 2.06547 -0.00108 0.00021 -0.00950 -0.00929 2.05618 R26 2.06950 -0.00136 -0.00016 -0.01226 -0.01242 2.05708 R27 2.07483 -0.00219 -0.00058 -0.01591 -0.01648 2.05835 R28 2.07662 -0.00178 -0.00004 -0.01671 -0.01675 2.05987 R29 2.07159 -0.00103 -0.00012 -0.00781 -0.00792 2.06366 R30 2.64218 0.00171 0.00148 0.00578 0.00747 2.64965 R31 2.64600 0.00366 0.00017 0.00878 0.00909 2.65510 R32 2.63030 0.00457 -0.00005 0.02050 0.02049 2.65079 R33 2.05468 -0.00116 0.00015 -0.01623 -0.01609 2.03860 R34 2.62973 0.00309 0.00056 0.01264 0.01303 2.64276 R35 2.06054 -0.00220 -0.00015 -0.01925 -0.01940 2.04113 R36 2.62920 0.00437 -0.00008 0.01899 0.01870 2.64791 R37 2.06074 -0.00250 -0.00023 -0.02079 -0.02102 2.03973 R38 2.62965 0.00286 0.00087 0.00980 0.01063 2.64029 R39 2.06056 -0.00224 -0.00015 -0.01975 -0.01990 2.04066 R40 2.06349 -0.00337 -0.00107 -0.01574 -0.01681 2.04668 A1 1.94521 0.00013 0.00091 0.01242 0.01310 1.95831 A2 1.92836 -0.00326 -0.00132 -0.07289 -0.07402 1.85434 A3 1.94404 0.00045 -0.00312 0.00638 0.00324 1.94728 A4 1.83586 0.00332 0.00390 0.04381 0.04789 1.88374 A5 1.93986 -0.00143 -0.00121 -0.02217 -0.02299 1.91687 A6 1.86593 0.00091 0.00119 0.03366 0.03450 1.90043 A7 1.87080 0.00073 0.00151 0.01544 0.01698 1.88779 A8 1.91104 0.00177 0.00018 0.05034 0.05047 1.96151 A9 2.01555 -0.00412 -0.00717 -0.02336 -0.03060 1.98494 A10 1.92380 -0.00198 -0.00287 -0.02894 -0.03214 1.89166 A11 1.89151 0.00246 0.00118 0.03886 0.04001 1.93152 A12 1.85086 0.00107 0.00708 -0.05419 -0.04658 1.80428 A13 1.97728 -0.00011 -0.00105 -0.00783 -0.00949 1.96780 A14 1.86910 0.00012 0.00212 -0.00534 -0.00321 1.86589 A15 1.92851 -0.00019 -0.00262 0.00026 -0.00256 1.92595 A16 1.89596 0.00006 -0.00018 0.02342 0.02365 1.91961 A17 1.92205 -0.00039 0.00013 -0.02676 -0.02685 1.89520 A18 1.86659 0.00057 0.00187 0.01929 0.02128 1.88787 A19 1.94683 -0.00087 -0.00008 -0.00554 -0.00562 1.94121 A20 1.91180 0.00003 -0.00026 0.00750 0.00725 1.91905 A21 1.90693 -0.00012 0.00053 -0.01945 -0.01917 1.88776 A22 1.94444 0.00075 -0.00026 0.01432 0.01388 1.95832 A23 1.89137 -0.00006 -0.00007 -0.01040 -0.01064 1.88074 A24 1.86001 0.00031 0.00018 0.01346 0.01375 1.87376 A25 1.93777 -0.00017 -0.00016 -0.00108 -0.00136 1.93642 A26 1.94589 0.00033 0.00034 -0.00069 -0.00020 1.94569 A27 1.95167 0.00006 -0.00015 -0.00002 -0.00020 1.95147 A28 1.92763 -0.00010 0.00085 0.00644 0.00658 1.93420 A29 1.90447 0.00013 0.00049 -0.00769 -0.00692 1.89755 A30 1.93059 -0.00041 -0.00144 0.00291 0.00150 1.93209 A31 1.89365 0.00005 -0.00011 -0.00829 -0.00829 1.88537 A32 1.94809 0.00026 -0.00026 0.00802 0.00804 1.95613 A33 1.85730 0.00008 0.00051 -0.00240 -0.00197 1.85533 A34 1.91711 -0.00045 -0.00031 -0.00271 -0.00302 1.91409 A35 1.91753 -0.00021 -0.00037 0.00006 -0.00031 1.91722 A36 1.97611 0.00050 0.00019 0.00317 0.00337 1.97947 A37 1.87814 0.00067 0.00091 0.01008 0.01099 1.88913 A38 1.88524 -0.00025 -0.00012 -0.00657 -0.00669 1.87855 A39 1.88685 -0.00024 -0.00026 -0.00367 -0.00393 1.88292 A40 2.17206 0.00210 0.00022 0.00614 0.00578 2.17784 A41 1.94155 0.00118 0.00219 0.00524 0.00685 1.94840 A42 2.16873 -0.00326 -0.00239 -0.00897 -0.01193 2.15680 A43 2.04087 0.00209 0.00014 0.00018 0.00032 2.04119 A44 1.90606 0.00385 0.00478 0.02986 0.03466 1.94072 A45 1.89900 -0.00117 -0.00009 -0.01099 -0.01108 1.88792 A46 1.83047 -0.00130 -0.00137 -0.01587 -0.01732 1.81315 A47 1.95833 -0.00131 -0.00195 -0.00742 -0.00933 1.94900 A48 1.95383 -0.00083 -0.00135 0.00018 -0.00112 1.95271 A49 1.91112 0.00077 0.00009 0.00358 0.00358 1.91470 A50 1.93454 -0.00101 0.00010 -0.00611 -0.00606 1.92847 A51 1.93929 -0.00188 -0.00259 -0.02979 -0.03254 1.90675 A52 1.93188 0.00024 0.00039 0.00232 0.00261 1.93449 A53 1.87915 0.00143 0.00051 0.02157 0.02196 1.90111 A54 1.88406 0.00084 0.00198 0.01529 0.01727 1.90134 A55 1.89297 0.00051 -0.00028 -0.00148 -0.00197 1.89100 A56 2.14707 -0.00374 -0.00723 0.03587 0.02667 2.17374 A57 2.08006 0.00190 0.00811 -0.05424 -0.04797 2.03209 A58 2.05318 0.00191 -0.00087 0.02605 0.02385 2.07703 A59 2.11487 -0.00091 0.00074 -0.01745 -0.01664 2.09824 A60 2.10948 -0.00153 -0.00148 -0.00597 -0.00783 2.10165 A61 2.05872 0.00244 0.00073 0.02399 0.02430 2.08302 A62 2.10255 -0.00025 -0.00028 0.00132 0.00095 2.10350 A63 2.08596 -0.00013 -0.00001 -0.00416 -0.00413 2.08183 A64 2.09467 0.00038 0.00029 0.00284 0.00318 2.09784 A65 2.07854 0.00039 -0.00011 0.00490 0.00441 2.08295 A66 2.10092 -0.00008 0.00015 -0.00113 -0.00087 2.10005 A67 2.10373 -0.00031 -0.00004 -0.00374 -0.00367 2.10006 A68 2.09855 -0.00003 0.00038 -0.00045 -0.00032 2.09823 A69 2.09728 0.00022 0.00002 0.00404 0.00413 2.10142 A70 2.08735 -0.00018 -0.00040 -0.00354 -0.00388 2.08347 A71 2.11836 -0.00109 0.00011 -0.01278 -0.01268 2.10568 A72 2.09280 -0.00054 0.00112 -0.02320 -0.02228 2.07053 A73 2.07191 0.00163 -0.00124 0.03641 0.03498 2.10689 D1 -0.93607 -0.00043 0.00376 0.02663 0.03037 -0.90570 D2 1.15071 -0.00139 0.00130 0.02896 0.03118 1.18189 D3 -3.04552 -0.00146 0.00574 -0.01954 -0.01330 -3.05882 D4 1.09845 0.00172 0.00833 0.04284 0.05060 1.14905 D5 -3.09795 0.00076 0.00587 0.04517 0.05140 -3.04655 D6 -1.01100 0.00069 0.01031 -0.00333 0.00693 -1.00407 D7 -3.11353 0.00102 0.00699 0.04158 0.04829 -3.06524 D8 -1.02675 0.00006 0.00452 0.04391 0.04910 -0.97765 D9 1.06021 -0.00001 0.00897 -0.00459 0.00462 1.06483 D10 1.05669 -0.00066 -0.00429 -0.04722 -0.05138 1.00531 D11 3.13682 -0.00058 -0.00362 -0.05827 -0.06187 3.07495 D12 -1.10886 -0.00064 -0.00354 -0.06409 -0.06751 -1.17637 D13 -1.03345 0.00118 -0.00560 0.00703 0.00159 -1.03186 D14 1.04668 0.00126 -0.00492 -0.00401 -0.00891 1.03777 D15 3.08418 0.00120 -0.00485 -0.00983 -0.01454 3.06964 D16 -3.04669 -0.00105 -0.00859 -0.04622 -0.05473 -3.10143 D17 -0.96656 -0.00097 -0.00791 -0.05727 -0.06523 -1.03179 D18 1.07094 -0.00103 -0.00784 -0.06309 -0.07086 1.00008 D19 0.88657 0.00132 -0.00120 0.00615 0.00469 0.89126 D20 -1.20348 0.00123 -0.00176 -0.01468 -0.01682 -1.22031 D21 3.05274 0.00058 -0.00380 -0.03474 -0.03899 3.01374 D22 -1.19201 -0.00014 -0.00069 -0.04742 -0.04778 -1.23979 D23 3.00112 -0.00023 -0.00126 -0.06825 -0.06929 2.93183 D24 0.97416 -0.00088 -0.00330 -0.08831 -0.09146 0.88269 D25 3.07279 -0.00174 -0.00827 0.01116 0.00357 3.07636 D26 0.98273 -0.00183 -0.00884 -0.00966 -0.01794 0.96479 D27 -1.04423 -0.00248 -0.01088 -0.02973 -0.04011 -1.08434 D28 -2.31832 -0.00168 -0.01820 -0.03083 -0.04908 -2.36740 D29 0.86607 -0.00182 -0.01892 -0.09119 -0.11033 0.75574 D30 -0.26442 -0.00090 -0.01796 0.00112 -0.01764 -0.28206 D31 2.91997 -0.00104 -0.01868 -0.05923 -0.07889 2.84108 D32 1.77936 0.00160 -0.01407 0.00184 -0.01112 1.76824 D33 -1.31943 0.00145 -0.01479 -0.05851 -0.07237 -1.39180 D34 0.24702 -0.00104 0.07130 -0.15461 -0.08352 0.16350 D35 -2.97798 0.00002 0.07149 -0.04230 0.02779 -2.95019 D36 -1.85117 -0.00108 0.07320 -0.18801 -0.11441 -1.96558 D37 1.20702 -0.00002 0.07338 -0.07571 -0.00311 1.20392 D38 2.36671 -0.00059 0.07213 -0.14498 -0.07126 2.29545 D39 -0.85829 0.00048 0.07231 -0.03268 0.04005 -0.81824 D40 -0.94157 -0.00080 -0.00208 -0.02757 -0.02923 -0.97080 D41 1.21942 -0.00042 -0.00266 -0.00775 -0.01015 1.20926 D42 -3.03230 -0.00010 -0.00229 0.00161 -0.00055 -3.03285 D43 1.13306 -0.00067 -0.00020 -0.02327 -0.02321 1.10985 D44 -2.98914 -0.00029 -0.00077 -0.00345 -0.00414 -2.99327 D45 -0.95766 0.00003 -0.00041 0.00591 0.00546 -0.95220 D46 -3.11125 -0.00017 0.00203 -0.00149 0.00064 -3.11061 D47 -0.95026 0.00021 0.00145 0.01833 0.01972 -0.93055 D48 1.08121 0.00053 0.00182 0.02769 0.02932 1.11053 D49 1.01216 0.00007 0.00267 0.01730 0.01997 1.03212 D50 -3.08230 0.00026 0.00260 0.01593 0.01853 -3.06376 D51 -1.13027 0.00011 0.00325 0.00125 0.00454 -1.12573 D52 1.05847 0.00031 0.00318 -0.00011 0.00311 1.06157 D53 3.11204 -0.00065 0.00322 -0.01699 -0.01364 3.09840 D54 -0.98241 -0.00046 0.00316 -0.01835 -0.01508 -0.99748 D55 -1.07144 0.00060 0.00058 0.02207 0.02282 -1.04862 D56 3.12507 0.00047 -0.00045 0.03275 0.03250 -3.12561 D57 1.08401 0.00019 -0.00085 0.03616 0.03541 1.11942 D58 3.02625 0.00025 0.00038 0.02382 0.02426 3.05052 D59 0.93958 0.00013 -0.00065 0.03450 0.03394 0.97352 D60 -1.10149 -0.00016 -0.00105 0.03791 0.03685 -1.06463 D61 1.03070 -0.00030 -0.00112 -0.00799 -0.00908 1.02163 D62 3.09346 0.00012 -0.00041 0.00273 0.00235 3.09581 D63 -1.07833 0.00000 -0.00087 0.00022 -0.00063 -1.07895 D64 -3.07148 -0.00023 -0.00119 -0.00995 -0.01117 -3.08265 D65 -1.00872 0.00019 -0.00048 0.00076 0.00026 -1.00847 D66 1.10267 0.00007 -0.00094 -0.00175 -0.00272 1.09996 D67 3.09165 -0.00005 0.00828 -0.05104 -0.04303 3.04862 D68 -0.00724 -0.00034 0.00749 -0.11170 -0.10393 -0.11117 D69 -1.68033 0.00042 0.01962 0.05679 0.07636 -1.60398 D70 0.46256 0.00049 0.02019 0.05948 0.07957 0.54213 D71 2.50608 0.00015 0.01954 0.05021 0.06990 2.57598 D72 1.11923 0.00021 0.00740 -0.02012 -0.01278 1.10645 D73 -3.07521 0.00011 0.00641 -0.01664 -0.01029 -3.08549 D74 -0.97082 -0.00034 0.00460 -0.03682 -0.03219 -1.00301 D75 -0.98780 -0.00010 0.00552 -0.02184 -0.01635 -1.00415 D76 1.10095 -0.00020 0.00453 -0.01836 -0.01386 1.08709 D77 -3.07785 -0.00064 0.00271 -0.03854 -0.03577 -3.11361 D78 3.13844 0.00050 0.00787 -0.02109 -0.01323 3.12521 D79 -1.05600 0.00040 0.00688 -0.01761 -0.01073 -1.06673 D80 1.04839 -0.00004 0.00507 -0.03779 -0.03264 1.01575 D81 3.07561 0.00071 0.00265 0.05443 0.05943 3.13504 D82 -0.04975 0.00015 0.00311 0.01226 0.01769 -0.03206 D83 0.01621 -0.00034 0.00205 -0.05263 -0.05134 -0.03512 D84 -3.10915 -0.00090 0.00251 -0.09480 -0.09308 3.08096 D85 -3.08941 -0.00020 -0.00149 -0.03724 -0.03668 -3.12608 D86 0.03622 0.00019 -0.00247 -0.00507 -0.00634 0.02988 D87 -0.02675 0.00053 -0.00164 0.06978 0.06854 0.04179 D88 3.09888 0.00092 -0.00262 0.10195 0.09888 -3.08543 D89 0.00443 -0.00007 -0.00105 0.00304 0.00218 0.00661 D90 -3.14087 -0.00003 -0.00043 0.00247 0.00187 -3.13900 D91 3.13024 0.00044 -0.00151 0.04376 0.04319 -3.10975 D92 -0.01505 0.00048 -0.00090 0.04319 0.04288 0.02783 D93 -0.01505 0.00034 -0.00044 0.03147 0.03087 0.01582 D94 3.12785 0.00021 0.00093 0.01196 0.01274 3.14059 D95 3.13027 0.00029 -0.00106 0.03205 0.03120 -3.12172 D96 -0.01002 0.00017 0.00031 0.01255 0.01307 0.00305 D97 0.00466 -0.00016 0.00084 -0.01467 -0.01394 -0.00928 D98 -3.13288 -0.00026 0.00149 -0.03219 -0.03046 3.11985 D99 -3.13824 -0.00004 -0.00053 0.00486 0.00419 -3.13405 D100 0.00741 -0.00013 0.00012 -0.01265 -0.01233 -0.00492 D101 0.01668 -0.00030 0.00023 -0.03737 -0.03643 -0.01975 D102 -3.10914 -0.00068 0.00118 -0.06864 -0.06688 3.10717 D103 -3.12895 -0.00021 -0.00041 -0.01993 -0.02006 3.13418 D104 0.02842 -0.00058 0.00054 -0.05121 -0.05051 -0.02209 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.383685 0.001800 NO RMS Displacement 0.092459 0.001200 NO Predicted change in Energy=-2.578985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180776 0.045934 -0.075621 2 6 0 0.103732 0.058423 1.463598 3 6 0 1.545347 0.122222 2.017682 4 6 0 2.369529 1.246016 1.391817 5 7 0 2.393206 1.136016 -0.070390 6 6 0 1.038009 1.191732 -0.621506 7 1 0 1.109948 1.089592 -1.706062 8 1 0 0.550524 2.171163 -0.432357 9 6 0 3.261385 2.141192 -0.666638 10 1 0 4.275144 2.029856 -0.275837 11 1 0 3.295849 2.005992 -1.749861 12 1 0 2.936243 3.178921 -0.464011 13 1 0 1.988781 2.226902 1.730842 14 1 0 3.397604 1.154122 1.749550 15 1 0 2.009961 -0.843764 1.806480 16 1 0 1.530149 0.262824 3.097289 17 6 0 -0.675415 1.267978 2.000388 18 8 0 -0.325661 1.956734 2.935723 19 8 0 -1.800522 1.493220 1.285625 20 6 0 -2.681878 2.530653 1.763245 21 6 0 -3.737608 1.966936 2.697667 22 1 0 -3.273257 1.549785 3.590296 23 1 0 -4.418701 2.764919 2.993490 24 1 0 -4.317925 1.185827 2.202024 25 1 0 -2.076867 3.291124 2.252704 26 1 0 -3.120715 2.939368 0.854763 27 6 0 -0.646862 -1.134051 2.050763 28 6 0 -1.061050 -2.253453 1.314984 29 6 0 -1.739780 -3.304058 1.949984 30 6 0 -2.018092 -3.244968 3.319227 31 6 0 -1.628930 -2.115103 4.050903 32 6 0 -0.959641 -1.064138 3.418738 33 1 0 -0.683293 -0.173424 3.969443 34 1 0 -1.852958 -2.042688 5.104797 35 1 0 -2.541378 -4.054791 3.804419 36 1 0 -2.049796 -4.160238 1.369031 37 1 0 -0.882351 -2.305213 0.252368 38 1 0 0.664325 -0.897521 -0.350555 39 1 0 -0.808787 0.078653 -0.525813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541196 0.000000 3 C 2.499958 1.545746 0.000000 4 C 2.895550 2.559173 1.527710 0.000000 5 N 2.466405 2.959056 2.471171 1.466530 0.000000 6 C 1.531566 2.550475 2.892500 2.414407 1.464032 7 H 2.147305 3.481741 3.871905 3.347815 2.079502 8 H 2.186452 2.873663 3.345224 2.737204 2.144300 9 C 3.772209 4.341267 3.771817 2.415364 1.455894 10 H 4.554106 4.930807 4.043648 2.650819 2.093526 11 H 4.043339 4.930411 4.561494 3.362406 2.095769 12 H 4.190352 4.634253 4.175740 2.738866 2.150183 13 H 3.359882 2.885676 2.169928 1.105462 2.144301 14 H 3.860999 3.483090 2.137187 1.092408 2.078780 15 H 2.771242 2.136637 1.092520 2.160651 2.754822 16 H 3.454737 2.178392 1.088831 2.140061 3.397282 17 C 2.556612 1.535655 2.498968 3.105242 3.704318 18 O 3.602198 2.440310 2.776491 3.186349 4.135521 19 O 2.805916 2.390920 3.689225 4.178721 4.421959 20 C 4.213080 3.736487 4.871828 5.225416 5.573482 21 C 5.170600 4.463322 5.636928 6.286660 6.777864 22 H 5.256506 4.260406 5.265928 6.063549 6.758745 23 H 6.161778 5.487995 6.595901 7.138102 7.644786 24 H 5.169655 4.622484 5.961811 6.736624 7.085592 25 H 4.587952 3.978449 4.818466 4.969310 5.479307 26 H 4.487473 4.366644 5.573224 5.770499 5.874633 27 C 2.568825 1.526483 2.526874 3.898403 4.346781 28 C 2.960253 2.592986 3.595959 4.901129 5.033850 29 C 4.360511 3.865409 4.747213 6.156391 6.393570 30 C 5.214408 4.342567 5.072483 6.567729 7.081106 31 C 4.997331 3.797431 4.383565 5.861360 6.613048 32 C 3.839707 2.492684 3.105699 4.530849 5.315662 33 H 4.142134 2.636744 2.977181 4.240128 5.244018 34 H 5.944338 4.636986 5.075982 6.513924 7.410576 35 H 6.267438 5.421677 6.110743 7.618150 8.143017 36 H 4.975375 4.737481 5.628966 6.982731 7.061338 37 H 2.601098 2.833058 3.860374 4.948161 4.761880 38 H 1.095225 2.125852 2.724816 3.246279 2.683801 39 H 1.087647 2.188802 3.466007 3.891238 3.402673 6 7 8 9 10 6 C 0.000000 7 H 1.091727 0.000000 8 H 1.110272 1.762122 0.000000 9 C 2.418038 2.610545 2.721130 0.000000 10 H 3.361693 3.598348 3.730584 1.092167 0.000000 11 H 2.652177 2.370627 3.049575 1.092172 1.769840 12 H 2.752637 3.040286 2.590025 1.106190 1.774378 13 H 2.740271 3.725336 2.598291 2.715654 3.048450 14 H 3.345297 4.144730 3.728398 2.613585 2.374696 15 H 3.314068 4.109238 4.028911 4.073369 4.210082 16 H 3.864520 4.892065 4.130354 4.548911 4.694186 17 C 3.133044 4.117902 2.870003 4.834659 5.501790 18 O 3.885705 4.935492 3.486782 5.087035 5.611317 19 O 3.432973 4.193321 2.989730 5.463890 6.296019 20 C 4.617067 5.337667 3.924070 6.432603 7.266967 21 C 5.867229 6.607674 5.312894 7.767549 8.546923 22 H 6.037757 6.890260 5.584725 7.821304 8.494458 23 H 6.731924 7.447044 6.064831 8.530492 9.317283 24 H 6.054617 6.689111 5.622513 8.160140 8.982929 25 H 4.729798 5.538444 3.920083 6.192078 6.952148 26 H 4.746430 5.279963 3.965453 6.609308 7.536856 27 C 3.922892 4.705816 4.303959 5.778052 6.296787 28 C 4.474969 5.001590 5.022709 6.474811 7.025128 29 C 5.877143 6.386844 6.395239 7.842774 8.341716 30 C 6.674836 7.336659 7.071537 8.530575 8.963987 31 C 6.314993 7.135417 6.574323 8.017882 8.411864 32 C 5.040151 5.931721 5.251543 6.691897 7.115170 33 H 5.089533 6.084593 5.137629 6.512386 6.889335 34 H 7.183991 8.060881 7.361613 8.773302 9.115398 35 H 7.741242 8.376291 8.140800 9.594405 10.006817 36 H 6.491561 6.855720 7.077662 8.488852 9.001540 37 H 4.084124 4.396522 4.749729 6.147003 6.758076 38 H 2.139634 2.446343 3.071883 4.009788 4.648992 39 H 2.158416 2.469115 2.497010 4.565106 5.451241 11 12 13 14 15 11 H 0.000000 12 H 1.777214 0.000000 13 H 3.724584 2.573209 0.000000 14 H 3.603043 3.035213 1.770873 0.000000 15 H 4.735206 4.711169 3.071670 2.433175 0.000000 16 H 5.445292 4.812856 2.436211 2.469454 1.766620 17 C 5.511803 4.771691 2.844316 4.082324 3.421739 18 O 5.922201 4.867438 2.623236 3.989222 3.817474 19 O 5.953999 5.323509 3.885270 5.229792 4.500284 20 C 6.953446 6.078174 4.680638 6.233388 5.779439 21 C 8.321752 7.483675 5.813249 7.243676 6.459783 22 H 8.478123 7.592719 5.621842 6.931471 6.068235 23 H 9.087884 8.137623 6.552828 8.076922 7.467213 24 H 8.617402 7.981423 6.409398 7.728850 6.657164 25 H 6.821890 5.703017 4.234903 5.898286 5.830830 26 H 6.987672 6.203490 5.232788 6.817348 6.445284 27 C 6.312653 6.145279 4.283103 4.656626 2.683775 28 C 6.820463 6.975232 5.435806 5.628500 3.414660 29 C 8.200186 8.349945 6.673957 6.805017 4.487115 30 C 9.028078 8.951238 6.965583 7.151618 4.927413 31 C 8.653655 8.321775 6.109298 6.422624 4.460411 32 C 7.365412 6.946740 4.730023 5.166473 3.386218 33 H 7.300264 6.632855 4.232360 4.831564 3.518718 34 H 9.480948 9.011841 6.661226 7.003262 5.219048 35 H 10.082476 10.027482 8.017588 8.162521 5.917528 36 H 8.736464 9.060015 7.565485 7.619802 5.260417 37 H 6.328726 6.720907 5.565011 5.703207 3.593963 38 H 4.160932 4.668175 3.981007 4.011295 2.542916 39 H 4.696910 4.862173 4.187344 4.901799 3.773033 16 17 18 19 20 16 H 0.000000 17 C 2.660459 0.000000 18 O 2.517829 1.213081 0.000000 19 O 3.986147 1.351845 2.261169 0.000000 20 C 4.966276 2.382536 2.693668 1.442629 0.000000 21 C 5.550942 3.217416 3.420257 2.443476 1.518383 22 H 4.997203 3.058759 3.046703 2.735628 2.156374 23 H 6.454461 4.152020 4.172466 3.374742 2.141247 24 H 5.987771 3.649011 4.131680 2.696590 2.162807 25 H 4.784819 2.474036 2.305176 2.060114 1.088084 26 H 5.815784 3.175766 3.620537 2.004968 1.088560 27 C 2.790314 2.402727 3.230987 2.969667 4.201669 28 C 4.027726 3.608181 4.570916 3.819063 5.071065 29 C 4.973066 4.694563 5.536004 4.843443 5.913229 30 C 4.994384 4.889662 5.483530 5.160745 6.018263 31 C 4.067394 4.069280 4.418370 4.549308 5.284424 32 C 2.839579 2.744315 3.124244 3.434724 4.316165 33 H 2.418736 2.440262 2.394588 3.350937 4.021653 34 H 4.559703 4.688761 4.799260 5.204947 5.724381 35 H 5.976551 5.921842 6.465482 6.137884 6.895956 36 H 5.946962 5.634986 6.545572 5.659566 6.732233 37 H 4.528636 3.983226 5.067000 4.042122 5.376491 38 H 3.739476 3.465721 4.463907 3.803708 5.236183 39 H 4.316411 2.795348 3.967724 2.503167 3.841948 21 22 23 24 25 21 C 0.000000 22 H 1.089231 0.000000 23 H 1.090034 1.773350 0.000000 24 H 1.092044 1.775132 1.769210 0.000000 25 H 2.170144 2.500553 2.511940 3.075254 0.000000 26 H 2.173125 3.072027 2.507858 2.514623 1.779773 27 C 4.425757 4.058460 5.506131 4.345276 4.654877 28 C 5.185312 4.953335 6.266998 4.818996 5.714328 29 C 5.686275 5.348080 6.715504 5.183572 6.610726 30 C 5.523315 4.963725 6.479796 5.115595 6.622796 31 C 4.789657 4.043188 5.719751 4.641679 5.715020 32 C 4.174261 3.494975 5.177607 4.221470 4.645012 33 H 3.940482 3.133866 4.851764 4.264022 4.110029 34 H 5.042149 4.149316 5.844120 4.992541 6.052613 35 H 6.238354 5.656215 7.119718 5.760891 7.522371 36 H 6.492785 6.247819 7.497225 5.866746 7.503627 37 H 5.690628 5.631981 6.762083 5.271782 6.061948 38 H 6.072379 6.084749 7.101638 5.973175 5.642326 39 H 4.747045 5.017988 5.712530 4.580500 4.432625 26 27 28 29 30 26 H 0.000000 27 C 4.913564 0.000000 28 C 5.605303 1.402135 0.000000 29 C 6.487438 2.431780 1.402736 0.000000 30 C 6.747989 2.818730 2.432287 1.398490 0.000000 31 C 6.163474 2.434642 2.797657 2.416560 1.401211 32 C 5.222286 1.405017 2.418788 2.789820 2.426158 33 H 5.033064 2.146034 3.393431 3.872369 3.411576 34 H 6.670148 3.406966 3.877399 3.399516 2.158937 35 H 7.612776 3.898104 3.410788 2.155246 1.079376 36 H 7.198316 3.404525 2.148573 1.080121 2.154528 37 H 5.734003 2.159004 1.078779 2.148203 3.402744 38 H 5.522775 2.746177 2.754904 4.106535 5.115972 39 H 3.928702 2.852300 2.981759 4.294071 5.224289 31 32 33 34 35 31 C 0.000000 32 C 1.397179 0.000000 33 H 2.161246 1.083058 0.000000 34 H 1.079873 2.144382 2.480181 0.000000 35 H 2.157708 3.405092 4.306358 2.492682 0.000000 36 H 3.398845 3.869829 4.952187 4.298688 2.486743 37 H 3.875873 3.401784 4.289615 4.955509 4.293071 38 H 5.110222 4.107626 4.582878 6.116290 6.124435 39 H 5.141160 4.109526 4.504066 6.106894 6.232025 36 37 38 39 36 H 0.000000 37 H 2.459874 0.000000 38 H 4.579165 2.176539 0.000000 39 H 4.806114 2.508744 1.775863 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.073890 -0.622500 -1.296981 2 6 0 0.293542 -0.405074 0.014152 3 6 0 1.078009 -1.084021 1.160004 4 6 0 2.548605 -0.671639 1.194407 5 7 0 3.203312 -0.932376 -0.091705 6 6 0 2.541278 -0.201451 -1.173764 7 1 0 3.054323 -0.441727 -2.106995 8 1 0 2.624649 0.898347 -1.046496 9 6 0 4.628222 -0.639311 -0.033653 10 1 0 5.096943 -1.246131 0.744100 11 1 0 5.096826 -0.886287 -0.988773 12 1 0 4.850174 0.421169 0.189451 13 1 0 2.636517 0.386834 1.500920 14 1 0 3.053395 -1.273736 1.953368 15 1 0 0.996130 -2.162482 1.005669 16 1 0 0.627535 -0.843528 2.121663 17 6 0 0.127514 1.082797 0.356077 18 8 0 0.291628 1.562015 1.458339 19 8 0 -0.205289 1.810476 -0.733515 20 6 0 -0.505851 3.205404 -0.521344 21 6 0 -1.990937 3.417472 -0.286749 22 1 0 -2.309033 2.912354 0.624346 23 1 0 -2.190288 4.484511 -0.187438 24 1 0 -2.575324 3.035295 -1.126388 25 1 0 0.087976 3.556256 0.320201 26 1 0 -0.166702 3.687828 -1.436336 27 6 0 -1.143060 -0.918925 -0.033602 28 6 0 -1.674613 -1.698451 -1.070797 29 6 0 -3.008596 -2.129001 -1.018004 30 6 0 -3.825104 -1.780680 0.062626 31 6 0 -3.303693 -0.979184 1.086896 32 6 0 -1.977513 -0.542851 1.032385 33 1 0 -1.575466 0.102910 1.803336 34 1 0 -3.924856 -0.683369 1.919227 35 1 0 -4.851400 -2.112952 0.099538 36 1 0 -3.401728 -2.730893 -1.824127 37 1 0 -1.070308 -1.953199 -1.927350 38 1 0 1.047557 -1.699497 -1.494216 39 1 0 0.609012 -0.100498 -2.130275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5779501 0.3264851 0.2537449 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1399.8892330633 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.009020 -0.002091 -0.019103 Ang= 2.43 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) = -789.448656117 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.005333487 0.001028859 0.003326503 2 6 -0.003156199 0.005386026 0.000989033 3 6 -0.000817819 -0.001174960 -0.001499872 4 6 0.001062452 -0.002899869 -0.004041361 5 7 -0.001643375 0.002207112 0.000734736 6 6 0.002527489 -0.001062932 0.001532093 7 1 0.000339744 -0.000049972 -0.003571522 8 1 -0.000424710 -0.000521000 0.001348399 9 6 -0.002284534 -0.000531546 0.001548709 10 1 0.002237108 -0.000650335 0.000686462 11 1 0.000155254 -0.000606490 -0.002382361 12 1 -0.000843257 0.001211174 0.000305819 13 1 -0.000331608 0.000223960 -0.000451887 14 1 0.003097069 0.001352812 0.001020114 15 1 0.003149963 -0.001209780 -0.000266130 16 1 -0.000822586 -0.001001853 0.002725348 17 6 0.002903504 0.009796768 -0.013725422 18 8 -0.002209142 0.000998523 0.004451592 19 8 0.001017689 -0.004792315 0.001898119 20 6 0.001020018 0.000253769 -0.001324789 21 6 0.001526012 -0.000132629 -0.003709541 22 1 0.000498603 -0.001145576 0.002981662 23 1 -0.002611863 0.002456430 0.002232199 24 1 -0.000660885 -0.001662111 -0.000338194 25 1 0.000274820 0.002843001 0.001367280 26 1 -0.002520284 0.002184581 -0.001597585 27 6 -0.003624246 -0.003014262 0.003576637 28 6 -0.001962783 0.000263578 0.008866639 29 6 0.003068478 0.006801943 0.003598062 30 6 0.004309610 0.007160835 -0.004138792 31 6 0.001208214 0.000421720 -0.007128087 32 6 -0.002614300 -0.012654894 0.000216797 33 1 0.000552673 -0.001552074 0.003863483 34 1 -0.001412950 -0.000411713 0.004897305 35 1 -0.002265203 -0.003866411 0.002238770 36 1 -0.001554150 -0.003887817 -0.002313542 37 1 0.001648601 -0.001170701 -0.003743650 38 1 -0.000381646 0.000184231 -0.003534369 39 1 -0.003789247 -0.000776081 -0.000638656 ------------------------------------------------------------------- Cartesian Forces: Max 0.013725422 RMS 0.003268931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018760406 RMS 0.002715052 Search for a local minimum. Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 1.64D-03 DEPred=-2.58D-03 R=-6.35D-01 Trust test=-6.35D-01 RLast= 4.90D-01 DXMaxT set to 1.75D-01 ITU= -1 0 0 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63247. Iteration 1 RMS(Cart)= 0.05848599 RMS(Int)= 0.00082145 Iteration 2 RMS(Cart)= 0.00137582 RMS(Int)= 0.00010854 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00010854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91244 0.00143 0.00459 0.00000 0.00459 2.91703 R2 2.89424 -0.00034 0.00530 0.00000 0.00536 2.89960 R3 2.06967 0.00056 0.00054 0.00000 0.00054 2.07021 R4 2.05536 0.00369 0.01211 0.00000 0.01211 2.06747 R5 2.92104 0.00298 0.00993 0.00000 0.00996 2.93099 R6 2.90197 0.00618 0.00463 0.00000 0.00463 2.90659 R7 2.88463 0.01443 0.02080 0.00000 0.02080 2.90544 R8 2.88695 0.00279 0.00919 0.00000 0.00913 2.89608 R9 2.06456 0.00246 0.00761 0.00000 0.00761 2.07217 R10 2.05759 0.00258 0.01017 0.00000 0.01017 2.06777 R11 2.77134 -0.00079 -0.00806 0.00000 -0.00807 2.76327 R12 2.08902 0.00017 0.00356 0.00000 0.00356 2.09258 R13 2.06435 0.00313 0.00808 0.00000 0.00808 2.07243 R14 2.76662 -0.00091 -0.00794 0.00000 -0.00798 2.75864 R15 2.75124 -0.00090 -0.00503 0.00000 -0.00503 2.74621 R16 2.06307 0.00358 0.00832 0.00000 0.00832 2.07139 R17 2.09811 -0.00004 0.00155 0.00000 0.00155 2.09966 R18 2.06390 0.00239 0.00696 0.00000 0.00696 2.07086 R19 2.06391 0.00244 0.00713 0.00000 0.00713 2.07103 R20 2.09040 0.00144 0.00459 0.00000 0.00459 2.09498 R21 2.29239 0.00336 0.00464 0.00000 0.00464 2.29703 R22 2.55462 0.00041 -0.00960 0.00000 -0.00960 2.54502 R23 2.72617 0.00483 0.01401 0.00000 0.01401 2.74018 R24 2.86933 0.00177 0.00131 0.00000 0.00131 2.87064 R25 2.05618 0.00275 0.00587 0.00000 0.00587 2.06205 R26 2.05708 0.00317 0.00786 0.00000 0.00786 2.06494 R27 2.05835 0.00310 0.01043 0.00000 0.01043 2.06877 R28 2.05987 0.00404 0.01059 0.00000 0.01059 2.07046 R29 2.06366 0.00169 0.00501 0.00000 0.00501 2.06867 R30 2.64965 -0.00238 -0.00473 0.00000 -0.00477 2.64488 R31 2.65510 0.00454 -0.00575 0.00000 -0.00579 2.64931 R32 2.65079 -0.00447 -0.01296 0.00000 -0.01297 2.63782 R33 2.03860 0.00402 0.01017 0.00000 0.01017 2.04877 R34 2.64276 -0.00509 -0.00824 0.00000 -0.00821 2.63455 R35 2.04113 0.00477 0.01227 0.00000 0.01227 2.05341 R36 2.64791 -0.00518 -0.01183 0.00000 -0.01178 2.63612 R37 2.03973 0.00501 0.01329 0.00000 0.01329 2.05302 R38 2.64029 -0.00310 -0.00673 0.00000 -0.00671 2.63357 R39 2.04066 0.00504 0.01258 0.00000 0.01258 2.05325 R40 2.04668 0.00083 0.01063 0.00000 0.01063 2.05732 A1 1.95831 -0.00019 -0.00828 0.00000 -0.00822 1.95008 A2 1.85434 0.00278 0.04681 0.00000 0.04677 1.90111 A3 1.94728 -0.00148 -0.00205 0.00000 -0.00205 1.94524 A4 1.88374 -0.00192 -0.03029 0.00000 -0.03032 1.85342 A5 1.91687 0.00150 0.01454 0.00000 0.01445 1.93132 A6 1.90043 -0.00073 -0.02182 0.00000 -0.02173 1.87870 A7 1.88779 0.00020 -0.01074 0.00000 -0.01075 1.87703 A8 1.96151 -0.00539 -0.03192 0.00000 -0.03192 1.92959 A9 1.98494 -0.00144 0.01936 0.00000 0.01938 2.00432 A10 1.89166 0.00269 0.02033 0.00000 0.02041 1.91207 A11 1.93152 -0.00228 -0.02530 0.00000 -0.02530 1.90622 A12 1.80428 0.00649 0.02946 0.00000 0.02934 1.83361 A13 1.96780 -0.00180 0.00600 0.00000 0.00614 1.97394 A14 1.86589 0.00187 0.00203 0.00000 0.00202 1.86792 A15 1.92595 -0.00009 0.00162 0.00000 0.00166 1.92761 A16 1.91961 -0.00111 -0.01496 0.00000 -0.01505 1.90456 A17 1.89520 0.00170 0.01698 0.00000 0.01703 1.91224 A18 1.88787 -0.00058 -0.01346 0.00000 -0.01349 1.87438 A19 1.94121 0.00154 0.00356 0.00000 0.00356 1.94477 A20 1.91905 -0.00063 -0.00458 0.00000 -0.00459 1.91446 A21 1.88776 0.00075 0.01213 0.00000 0.01219 1.89994 A22 1.95832 -0.00153 -0.00878 0.00000 -0.00874 1.94958 A23 1.88074 0.00010 0.00673 0.00000 0.00676 1.88750 A24 1.87376 -0.00019 -0.00870 0.00000 -0.00872 1.86504 A25 1.93642 0.00008 0.00086 0.00000 0.00089 1.93730 A26 1.94569 0.00011 0.00013 0.00000 0.00009 1.94578 A27 1.95147 -0.00049 0.00012 0.00000 0.00013 1.95160 A28 1.93420 0.00081 -0.00416 0.00000 -0.00399 1.93021 A29 1.89755 0.00017 0.00438 0.00000 0.00431 1.90186 A30 1.93209 -0.00109 -0.00095 0.00000 -0.00096 1.93114 A31 1.88537 -0.00007 0.00524 0.00000 0.00521 1.89058 A32 1.95613 -0.00027 -0.00508 0.00000 -0.00514 1.95099 A33 1.85533 0.00048 0.00125 0.00000 0.00126 1.85659 A34 1.91409 -0.00016 0.00191 0.00000 0.00191 1.91600 A35 1.91722 -0.00023 0.00019 0.00000 0.00019 1.91741 A36 1.97947 -0.00039 -0.00213 0.00000 -0.00213 1.97734 A37 1.88913 -0.00003 -0.00695 0.00000 -0.00695 1.88218 A38 1.87855 0.00051 0.00423 0.00000 0.00423 1.88278 A39 1.88292 0.00032 0.00248 0.00000 0.00248 1.88540 A40 2.17784 0.00270 -0.00365 0.00000 -0.00352 2.17432 A41 1.94840 -0.00110 -0.00433 0.00000 -0.00420 1.94420 A42 2.15680 -0.00156 0.00755 0.00000 0.00768 2.16448 A43 2.04119 0.00257 -0.00021 0.00000 -0.00021 2.04098 A44 1.94072 -0.00213 -0.02192 0.00000 -0.02193 1.91879 A45 1.88792 0.00169 0.00701 0.00000 0.00701 1.89493 A46 1.81315 0.00187 0.01095 0.00000 0.01097 1.82412 A47 1.94900 -0.00032 0.00590 0.00000 0.00589 1.95490 A48 1.95271 -0.00068 0.00071 0.00000 0.00069 1.95340 A49 1.91470 -0.00021 -0.00226 0.00000 -0.00224 1.91246 A50 1.92847 0.00083 0.00384 0.00000 0.00385 1.93232 A51 1.90675 0.00127 0.02058 0.00000 0.02062 1.92737 A52 1.93449 0.00008 -0.00165 0.00000 -0.00162 1.93286 A53 1.90111 -0.00126 -0.01389 0.00000 -0.01386 1.88725 A54 1.90134 -0.00069 -0.01092 0.00000 -0.01093 1.89041 A55 1.89100 -0.00029 0.00124 0.00000 0.00129 1.89230 A56 2.17374 -0.01221 -0.01687 0.00000 -0.01644 2.15730 A57 2.03209 0.01876 0.03034 0.00000 0.03081 2.06289 A58 2.07703 -0.00651 -0.01508 0.00000 -0.01478 2.06225 A59 2.09824 0.00371 0.01052 0.00000 0.01051 2.10875 A60 2.10165 -0.00142 0.00495 0.00000 0.00504 2.10669 A61 2.08302 -0.00228 -0.01537 0.00000 -0.01528 2.06774 A62 2.10350 0.00065 -0.00060 0.00000 -0.00059 2.10292 A63 2.08183 0.00000 0.00261 0.00000 0.00260 2.08444 A64 2.09784 -0.00066 -0.00201 0.00000 -0.00202 2.09583 A65 2.08295 -0.00006 -0.00279 0.00000 -0.00270 2.08024 A66 2.10005 -0.00003 0.00055 0.00000 0.00052 2.10057 A67 2.10006 0.00009 0.00232 0.00000 0.00229 2.10236 A68 2.09823 0.00019 0.00020 0.00000 0.00026 2.09849 A69 2.10142 -0.00094 -0.00261 0.00000 -0.00263 2.09878 A70 2.08347 0.00076 0.00245 0.00000 0.00244 2.08591 A71 2.10568 0.00206 0.00802 0.00000 0.00802 2.11370 A72 2.07053 0.00265 0.01409 0.00000 0.01413 2.08466 A73 2.10689 -0.00470 -0.02212 0.00000 -0.02208 2.08481 D1 -0.90570 -0.00059 -0.01921 0.00000 -0.01921 -0.92491 D2 1.18189 -0.00041 -0.01972 0.00000 -0.01993 1.16196 D3 -3.05882 0.00317 0.00841 0.00000 0.00830 -3.05051 D4 1.14905 -0.00131 -0.03200 0.00000 -0.03187 1.11717 D5 -3.04655 -0.00113 -0.03251 0.00000 -0.03260 -3.07914 D6 -1.00407 0.00246 -0.00438 0.00000 -0.00436 -1.00843 D7 -3.06524 -0.00131 -0.03054 0.00000 -0.03048 -3.09572 D8 -0.97765 -0.00112 -0.03105 0.00000 -0.03121 -1.00886 D9 1.06483 0.00246 -0.00292 0.00000 -0.00297 1.06185 D10 1.00531 0.00060 0.03249 0.00000 0.03247 1.03778 D11 3.07495 0.00110 0.03913 0.00000 0.03913 3.11408 D12 -1.17637 0.00116 0.04270 0.00000 0.04267 -1.13370 D13 -1.03186 -0.00150 -0.00101 0.00000 -0.00104 -1.03290 D14 1.03777 -0.00100 0.00563 0.00000 0.00563 1.04339 D15 3.06964 -0.00094 0.00920 0.00000 0.00916 3.07880 D16 -3.10143 -0.00034 0.03462 0.00000 0.03460 -3.06682 D17 -1.03179 0.00016 0.04126 0.00000 0.04127 -0.99052 D18 1.00008 0.00022 0.04482 0.00000 0.04481 1.04489 D19 0.89126 -0.00097 -0.00296 0.00000 -0.00291 0.88835 D20 -1.22031 0.00023 0.01064 0.00000 0.01073 -1.20958 D21 3.01374 -0.00010 0.02466 0.00000 0.02476 3.03851 D22 -1.23979 0.00383 0.03022 0.00000 0.03015 -1.20964 D23 2.93183 0.00504 0.04382 0.00000 0.04378 2.97561 D24 0.88269 0.00471 0.05785 0.00000 0.05782 0.94051 D25 3.07636 -0.00417 -0.00226 0.00000 -0.00242 3.07394 D26 0.96479 -0.00297 0.01135 0.00000 0.01121 0.97601 D27 -1.08434 -0.00330 0.02537 0.00000 0.02525 -1.05909 D28 -2.36740 -0.00111 0.03104 0.00000 0.03105 -2.33635 D29 0.75574 0.00114 0.06978 0.00000 0.06984 0.82558 D30 -0.28206 -0.00239 0.01116 0.00000 0.01134 -0.27072 D31 2.84108 -0.00014 0.04990 0.00000 0.05012 2.89120 D32 1.76824 -0.00057 0.00703 0.00000 0.00677 1.77502 D33 -1.39180 0.00168 0.04577 0.00000 0.04556 -1.34625 D34 0.16350 -0.00046 0.05282 0.00000 0.05287 0.21637 D35 -2.95019 -0.00220 -0.01758 0.00000 -0.01727 -2.96745 D36 -1.96558 0.00203 0.07236 0.00000 0.07228 -1.89330 D37 1.20392 0.00029 0.00196 0.00000 0.00214 1.20606 D38 2.29545 -0.00354 0.04507 0.00000 0.04471 2.34016 D39 -0.81824 -0.00529 -0.02533 0.00000 -0.02543 -0.84367 D40 -0.97080 0.00115 0.01849 0.00000 0.01839 -0.95241 D41 1.20926 -0.00019 0.00642 0.00000 0.00636 1.21563 D42 -3.03285 -0.00034 0.00035 0.00000 0.00032 -3.03253 D43 1.10985 0.00158 0.01468 0.00000 0.01462 1.12447 D44 -2.99327 0.00025 0.00262 0.00000 0.00260 -2.99068 D45 -0.95220 0.00010 -0.00345 0.00000 -0.00345 -0.95565 D46 -3.11061 0.00125 -0.00041 0.00000 -0.00043 -3.11104 D47 -0.93055 -0.00009 -0.01247 0.00000 -0.01246 -0.94300 D48 1.11053 -0.00023 -0.01854 0.00000 -0.01850 1.09203 D49 1.03212 -0.00052 -0.01263 0.00000 -0.01263 1.01949 D50 -3.06376 -0.00102 -0.01172 0.00000 -0.01172 -3.07549 D51 -1.12573 0.00029 -0.00287 0.00000 -0.00288 -1.12861 D52 1.06157 -0.00021 -0.00196 0.00000 -0.00197 1.05960 D53 3.09840 0.00134 0.00863 0.00000 0.00860 3.10700 D54 -0.99748 0.00084 0.00953 0.00000 0.00951 -0.98798 D55 -1.04862 0.00021 -0.01443 0.00000 -0.01447 -1.06309 D56 -3.12561 -0.00043 -0.02055 0.00000 -0.02060 3.13698 D57 1.11942 -0.00081 -0.02239 0.00000 -0.02242 1.09700 D58 3.05052 0.00037 -0.01535 0.00000 -0.01536 3.03515 D59 0.97352 -0.00026 -0.02147 0.00000 -0.02149 0.95203 D60 -1.06463 -0.00064 -0.02331 0.00000 -0.02331 -1.08794 D61 1.02163 0.00026 0.00574 0.00000 0.00573 1.02736 D62 3.09581 -0.00001 -0.00149 0.00000 -0.00149 3.09432 D63 -1.07895 -0.00003 0.00040 0.00000 0.00039 -1.07856 D64 -3.08265 0.00007 0.00706 0.00000 0.00707 -3.07558 D65 -1.00847 -0.00020 -0.00016 0.00000 -0.00016 -1.00862 D66 1.09996 -0.00021 0.00172 0.00000 0.00173 1.10168 D67 3.04862 -0.00008 0.02722 0.00000 0.02728 3.07590 D68 -0.11117 0.00219 0.06573 0.00000 0.06567 -0.04550 D69 -1.60398 0.00035 -0.04829 0.00000 -0.04828 -1.65225 D70 0.54213 -0.00027 -0.05033 0.00000 -0.05031 0.49183 D71 2.57598 0.00115 -0.04421 0.00000 -0.04424 2.53173 D72 1.10645 0.00000 0.00808 0.00000 0.00810 1.11455 D73 -3.08549 -0.00025 0.00651 0.00000 0.00652 -3.07898 D74 -1.00301 0.00025 0.02036 0.00000 0.02036 -0.98266 D75 -1.00415 -0.00046 0.01034 0.00000 0.01035 -0.99380 D76 1.08709 -0.00071 0.00876 0.00000 0.00877 1.09586 D77 -3.11361 -0.00021 0.02262 0.00000 0.02261 -3.09101 D78 3.12521 0.00055 0.00837 0.00000 0.00837 3.13358 D79 -1.06673 0.00031 0.00679 0.00000 0.00679 -1.05995 D80 1.01575 0.00081 0.02064 0.00000 0.02063 1.03637 D81 3.13504 -0.00100 -0.03759 0.00000 -0.03814 3.09690 D82 -0.03206 -0.00051 -0.01119 0.00000 -0.01173 -0.04379 D83 -0.03512 0.00115 0.03247 0.00000 0.03265 -0.00247 D84 3.08096 0.00164 0.05887 0.00000 0.05906 3.14002 D85 -3.12608 0.00023 0.02320 0.00000 0.02273 -3.10335 D86 0.02988 -0.00022 0.00401 0.00000 0.00374 0.03363 D87 0.04179 -0.00129 -0.04335 0.00000 -0.04345 -0.00166 D88 -3.08543 -0.00174 -0.06254 0.00000 -0.06244 3.13532 D89 0.00661 -0.00022 -0.00138 0.00000 -0.00143 0.00518 D90 -3.13900 -0.00007 -0.00118 0.00000 -0.00114 -3.14014 D91 -3.10975 -0.00072 -0.02732 0.00000 -0.02754 -3.13729 D92 0.02783 -0.00056 -0.02712 0.00000 -0.02726 0.00057 D93 0.01582 -0.00038 -0.01952 0.00000 -0.01949 -0.00367 D94 3.14059 0.00017 -0.00806 0.00000 -0.00802 3.13257 D95 -3.12172 -0.00053 -0.01973 0.00000 -0.01978 -3.14150 D96 0.00305 0.00001 -0.00827 0.00000 -0.00832 -0.00527 D97 -0.00928 0.00028 0.00882 0.00000 0.00884 -0.00044 D98 3.11985 0.00065 0.01927 0.00000 0.01921 3.13906 D99 -3.13405 -0.00026 -0.00265 0.00000 -0.00262 -3.13667 D100 -0.00492 0.00011 0.00780 0.00000 0.00775 0.00283 D101 -0.01975 0.00047 0.02304 0.00000 0.02288 0.00313 D102 3.10717 0.00100 0.04230 0.00000 0.04217 -3.13385 D103 3.13418 0.00012 0.01269 0.00000 0.01262 -3.13638 D104 -0.02209 0.00064 0.03195 0.00000 0.03191 0.00982 Item Value Threshold Converged? Maximum Force 0.018760 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 0.240188 0.001800 NO RMS Displacement 0.058506 0.001200 NO Predicted change in Energy=-8.737941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149153 0.071899 -0.074366 2 6 0 0.067878 0.069692 1.467118 3 6 0 1.519823 0.095430 2.011949 4 6 0 2.375316 1.205190 1.391265 5 7 0 2.373106 1.127895 -0.068951 6 6 0 1.015288 1.226086 -0.595958 7 1 0 1.065050 1.168260 -1.689431 8 1 0 0.549283 2.205517 -0.354959 9 6 0 3.253674 2.123812 -0.656008 10 1 0 4.275811 1.977518 -0.288959 11 1 0 3.268975 2.011030 -1.746025 12 1 0 2.954297 3.165518 -0.423076 13 1 0 2.023465 2.192103 1.749616 14 1 0 3.409564 1.091236 1.737760 15 1 0 1.968054 -0.877425 1.777305 16 1 0 1.517540 0.200382 3.101116 17 6 0 -0.692558 1.308630 1.969640 18 8 0 -0.323788 2.020995 2.882914 19 8 0 -1.837473 1.493518 1.284976 20 6 0 -2.692674 2.582012 1.716757 21 6 0 -3.748706 2.061606 2.676739 22 1 0 -3.284990 1.674668 3.589822 23 1 0 -4.438443 2.864867 2.958631 24 1 0 -4.327380 1.254509 2.216210 25 1 0 -2.069953 3.353301 2.172861 26 1 0 -3.134053 2.966137 0.793901 27 6 0 -0.678751 -1.130136 2.072788 28 6 0 -1.030028 -2.272126 1.343837 29 6 0 -1.661231 -3.351072 1.965065 30 6 0 -1.959652 -3.307887 3.326213 31 6 0 -1.615722 -2.174040 4.062459 32 6 0 -0.981181 -1.099872 3.441400 33 1 0 -0.711967 -0.224282 4.029704 34 1 0 -1.842275 -2.121021 5.123786 35 1 0 -2.458493 -4.145446 3.805735 36 1 0 -1.922693 -4.227053 1.377675 37 1 0 -0.816962 -2.338928 0.282918 38 1 0 0.637963 -0.850817 -0.405726 39 1 0 -0.846222 0.100990 -0.527516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543627 0.000000 3 C 2.496398 1.551015 0.000000 4 C 2.896243 2.572815 1.532542 0.000000 5 N 2.461936 2.965363 2.474716 1.462262 0.000000 6 C 1.534405 2.547767 2.886887 2.408146 1.459811 7 H 2.156226 3.487837 3.880464 3.347962 2.082930 8 H 2.188873 2.848414 3.316122 2.717415 2.137615 9 C 3.766524 4.344694 3.773402 2.409711 1.453233 10 H 4.550466 4.942702 4.053629 2.651702 2.095364 11 H 4.035835 4.933569 4.566336 3.360148 2.096446 12 H 4.190574 4.635557 4.172829 2.733119 2.148277 13 H 3.366783 2.899786 2.172214 1.107345 2.135878 14 H 3.866928 3.504806 2.153586 1.096683 2.083217 15 H 2.763748 2.145674 1.096547 2.156890 2.755728 16 H 3.460156 2.188276 1.094215 2.160789 3.411979 17 C 2.532971 1.538103 2.523544 3.123631 3.686030 18 O 3.573255 2.442430 2.804511 3.189940 4.096873 19 O 2.795621 2.385544 3.708717 4.223982 4.437992 20 C 4.193420 3.740952 4.900547 5.261759 5.564650 21 C 5.169218 4.471825 5.662613 6.315816 6.774010 22 H 5.271478 4.280601 5.298104 6.090413 6.760150 23 H 6.168126 5.508588 6.638292 7.185992 7.653792 24 H 5.165719 4.613375 5.964476 6.753451 7.080573 25 H 4.554346 3.981267 4.850372 4.998569 5.451507 26 H 4.462056 4.369781 5.602068 5.814717 5.869621 27 C 2.596263 1.537491 2.517824 3.904554 4.358851 28 C 2.982654 2.589345 3.543083 4.867273 5.013725 29 C 4.376471 3.865151 4.690382 6.114122 6.361937 30 C 5.237742 4.356048 5.041488 6.550102 7.069377 31 C 5.027161 3.821602 4.380266 5.872211 6.624355 32 C 3.874444 2.523132 3.118830 4.558776 5.341980 33 H 4.203884 2.694703 3.025630 4.305353 5.305189 34 H 5.982931 4.671095 5.089193 6.540907 7.435685 35 H 6.296110 5.442340 6.085203 7.604254 8.134228 36 H 4.988182 4.736285 5.562111 6.926928 7.015846 37 H 2.621663 2.826079 3.791598 4.896922 4.724322 38 H 1.095508 2.163302 2.741936 3.236470 2.653195 39 H 1.094058 2.194339 3.470891 3.908873 3.410116 6 7 8 9 10 6 C 0.000000 7 H 1.096131 0.000000 8 H 1.111092 1.767126 0.000000 9 C 2.412444 2.602137 2.722321 0.000000 10 H 3.360046 3.595165 3.734079 1.095852 0.000000 11 H 2.649131 2.360244 3.060982 1.095943 1.771408 12 H 2.747916 3.026872 2.590431 1.108618 1.782057 13 H 2.729712 3.714009 2.569558 2.702796 3.045472 14 H 3.346189 4.153110 3.715145 2.611635 2.375599 15 H 3.311329 4.125349 4.007991 4.072009 4.212587 16 H 3.869455 4.908246 4.111270 4.563959 4.717932 17 C 3.083155 4.061735 2.783943 4.809501 5.498488 18 O 3.811502 4.854108 3.358589 5.033167 5.587394 19 O 3.427489 4.168636 2.982102 5.484931 6.331175 20 C 4.575606 5.265102 3.865752 6.418645 7.276544 21 C 5.839886 6.560011 5.261617 7.755281 8.555425 22 H 6.017838 6.859286 5.526730 7.809157 8.503080 23 H 6.712964 7.400770 6.024287 8.531321 9.341973 24 H 6.037649 6.658812 5.594388 8.153386 8.989634 25 H 4.659412 5.433227 3.816764 6.152654 6.944211 26 H 4.709195 5.199208 3.932606 6.604150 7.553545 27 C 3.942557 4.741071 4.304486 5.787786 6.307380 28 C 4.492618 5.042452 5.042760 6.455521 6.991240 29 C 5.888376 6.419681 6.414403 7.810292 8.289932 30 C 6.692578 7.371661 7.088258 8.517053 8.937896 31 C 6.339079 7.172290 6.586452 8.027856 8.419052 32 C 5.069145 5.971341 5.261203 6.716762 7.142960 33 H 5.146234 6.148615 5.169134 6.572347 6.955336 34 H 7.216943 8.105050 7.379372 8.797347 9.139300 35 H 7.765012 8.417106 8.166567 9.583298 9.980384 36 H 6.501053 6.887899 7.105677 8.441809 8.927252 37 H 4.103522 4.442127 4.788058 6.112913 6.700380 38 H 2.119455 2.430426 3.058042 3.969005 4.609453 39 H 2.176177 2.478320 2.531056 4.573561 5.460173 11 12 13 14 15 11 H 0.000000 12 H 1.783832 0.000000 13 H 3.715319 2.556282 0.000000 14 H 3.605904 3.029707 1.770119 0.000000 15 H 4.738083 4.707413 3.070153 2.440316 0.000000 16 H 5.462669 4.824545 2.459566 2.496421 1.765533 17 C 5.476612 4.740536 2.864563 4.114418 3.448868 18 O 5.859617 4.794303 2.612133 4.014193 3.856909 19 O 5.960755 5.354820 3.951046 5.281879 4.510632 20 C 6.917958 6.066931 4.732344 6.281732 5.804632 21 C 8.295254 7.467109 5.847610 7.284513 6.490626 22 H 8.458065 7.566683 5.642145 6.970480 6.114971 23 H 9.070122 8.135044 6.608373 8.138029 7.512888 24 H 8.600944 7.977507 6.436617 7.753443 6.661102 25 H 6.757479 5.658379 4.275932 5.944019 5.861827 26 H 6.954295 6.211989 5.302124 6.872049 6.463092 27 C 6.327306 6.154756 4.294611 4.664875 2.675210 28 C 6.809854 6.968846 5.423820 5.583669 3.334904 29 C 8.175039 8.335002 6.659595 6.745275 4.396123 30 C 9.019813 8.950365 6.971426 7.120670 4.871667 31 C 8.666809 8.337625 6.136460 6.428044 4.443714 32 C 7.392626 6.972497 4.767298 5.194419 3.393624 33 H 7.362307 6.690253 4.303523 4.895979 3.561237 34 H 9.507525 9.040038 6.703134 7.026065 5.221501 35 H 10.076117 10.031517 8.029951 8.132248 5.864197 36 H 8.696241 9.037580 7.544275 7.539684 5.149527 37 H 6.303462 6.709676 5.545221 5.634369 3.482169 38 H 4.112031 4.636448 3.978000 4.005980 2.556458 39 H 4.697644 4.883256 4.218198 4.921766 3.766915 16 17 18 19 20 16 H 0.000000 17 C 2.719004 0.000000 18 O 2.598602 1.215534 0.000000 19 O 4.028236 1.346767 2.263379 0.000000 20 C 5.031352 2.384515 2.699311 1.450042 0.000000 21 C 5.601570 3.225988 3.431358 2.431571 1.519075 22 H 5.047440 3.078908 3.064047 2.727716 2.163905 23 H 6.526371 4.175120 4.200981 3.383307 2.161011 24 H 6.004776 3.643578 4.130466 2.669075 2.164251 25 H 4.865456 2.473701 2.308313 2.073929 1.091192 26 H 5.883023 3.176569 3.626963 2.022593 1.092718 27 C 2.766122 2.440985 3.272908 2.974365 4.238241 28 C 3.961241 3.650662 4.615021 3.851689 5.144523 29 C 4.899799 4.759325 5.611622 4.895267 6.027190 30 C 4.944642 4.975746 5.591919 5.218723 6.149681 31 C 4.047146 4.166667 4.545189 4.605928 5.411301 32 C 2.837263 2.837298 3.237882 3.479809 4.411334 33 H 2.452206 2.567890 2.550898 3.427993 4.141039 34 H 4.557243 4.799270 4.948092 5.272702 5.869373 35 H 5.932247 6.019694 6.590414 6.207883 7.048216 36 H 5.865803 5.701530 6.622715 5.721957 6.860847 37 H 4.454239 4.020596 5.100209 4.090624 5.458007 38 H 3.765185 3.475034 4.470729 3.805544 5.232818 39 H 4.331769 2.778093 3.948467 2.491354 3.821207 21 22 23 24 25 21 C 0.000000 22 H 1.094748 0.000000 23 H 1.095641 1.773536 0.000000 24 H 1.094695 1.774802 1.776732 0.000000 25 H 2.177287 2.510359 2.542783 3.082659 0.000000 26 H 2.177396 3.083480 2.529376 2.525206 1.784303 27 C 4.469519 4.118349 5.556982 4.361146 4.695388 28 C 5.286688 5.070156 6.372876 4.906192 5.780498 29 C 5.844751 5.525802 6.880260 5.327551 6.720034 30 C 5.696840 5.162545 6.662013 5.258678 6.761199 31 C 4.940703 4.221658 5.880202 4.745174 5.859045 32 C 4.270695 3.609381 5.282506 4.270977 4.756612 33 H 4.034548 3.227996 4.957485 4.306599 4.253362 34 H 5.207388 4.340706 6.023874 5.101367 6.223182 35 H 6.439470 5.882469 7.333639 5.931175 7.684299 36 H 6.676011 6.448237 7.689197 6.044269 7.623371 37 H 5.804326 5.756364 6.881428 5.382698 6.127263 38 H 6.101365 6.142641 7.134080 5.996797 5.626414 39 H 4.747176 5.037512 5.718067 4.580077 4.400806 26 27 28 29 30 26 H 0.000000 27 C 4.944038 0.000000 28 C 5.671751 1.399610 0.000000 29 C 6.591507 2.430932 1.395874 0.000000 30 C 6.866964 2.820351 2.422150 1.394146 0.000000 31 C 6.277757 2.434428 2.782726 2.405522 1.394975 32 C 5.308158 1.401955 2.403401 2.776677 2.417852 33 H 5.149340 2.156663 3.392449 3.865314 3.400035 34 H 6.804100 3.412364 3.869185 3.394602 2.157244 35 H 7.752557 3.906748 3.407459 2.157481 1.086411 36 H 7.317798 3.409028 2.149357 1.086615 2.154769 37 H 5.811517 2.164236 1.084163 2.137018 3.392088 38 H 5.498759 2.820423 2.804155 4.142248 5.168381 39 H 3.897356 2.881892 3.027776 4.335197 5.264162 31 32 33 34 35 31 C 0.000000 32 C 1.393626 0.000000 33 H 2.149280 1.088685 0.000000 34 H 1.086532 2.148174 2.464190 0.000000 35 H 2.159308 3.404514 4.298377 2.493046 0.000000 36 H 3.393694 3.863246 4.951898 4.298277 2.487814 37 H 3.866541 3.396799 4.303621 4.953055 4.285834 38 H 5.176359 4.181392 4.678450 6.191971 6.178918 39 H 5.180325 4.148805 4.570786 6.153590 6.277635 36 37 38 39 36 H 0.000000 37 H 2.446661 0.000000 38 H 4.597440 2.192148 0.000000 39 H 4.849794 2.571159 1.767363 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.057621 -0.592235 -1.307295 2 6 0 0.264865 -0.385242 0.000939 3 6 0 1.018452 -1.137943 1.128412 4 6 0 2.509764 -0.790401 1.190751 5 7 0 3.162841 -1.005712 -0.099730 6 6 0 2.533241 -0.204222 -1.144845 7 1 0 3.057718 -0.394838 -2.088293 8 1 0 2.632442 0.884368 -0.945705 9 6 0 4.593182 -0.761563 -0.019722 10 1 0 5.041755 -1.426892 0.726609 11 1 0 5.062268 -0.976785 -0.986536 12 1 0 4.844957 0.281456 0.259121 13 1 0 2.635636 0.251294 1.544643 14 1 0 2.994149 -1.438525 1.931035 15 1 0 0.907575 -2.210344 0.928217 16 1 0 0.554456 -0.936628 2.098714 17 6 0 0.178333 1.110431 0.349124 18 8 0 0.385503 1.574839 1.453176 19 8 0 -0.182112 1.843981 -0.721280 20 6 0 -0.382301 3.264096 -0.507224 21 6 0 -1.851649 3.546332 -0.244643 22 1 0 -2.179513 3.062382 0.680976 23 1 0 -2.022211 4.624006 -0.144865 24 1 0 -2.471114 3.172678 -1.066228 25 1 0 0.250037 3.582954 0.322942 26 1 0 -0.035933 3.731946 -1.431983 27 6 0 -1.193539 -0.869917 -0.044063 28 6 0 -1.711304 -1.674322 -1.065709 29 6 0 -3.031642 -2.125114 -1.021451 30 6 0 -3.863030 -1.775912 0.041797 31 6 0 -3.358252 -0.973157 1.064900 32 6 0 -2.038307 -0.528142 1.021318 33 1 0 -1.655436 0.091775 1.830235 34 1 0 -3.991719 -0.688652 1.900561 35 1 0 -4.892772 -2.121070 0.069834 36 1 0 -3.409826 -2.749690 -1.826195 37 1 0 -1.094845 -1.962273 -1.909789 38 1 0 1.048219 -1.657266 -1.563730 39 1 0 0.604538 -0.046601 -2.140339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5625620 0.3284935 0.2509859 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1396.0790705483 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.47D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003129 -0.000793 -0.007402 Ang= 0.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.005891 0.001291 0.011703 Ang= -1.51 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -789.451077984 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.001512266 -0.001102321 -0.002152037 2 6 -0.000177537 0.001154970 0.001623123 3 6 0.001046065 -0.001011212 -0.000126660 4 6 0.000026467 0.000042506 0.001405718 5 7 0.000277660 -0.000083610 -0.000503795 6 6 -0.001521120 0.000014976 -0.000082526 7 1 0.000126084 -0.000154198 -0.000470485 8 1 -0.000335132 -0.000455241 0.000372154 9 6 0.000543568 0.000527458 -0.000555666 10 1 -0.000117201 -0.000044870 0.000367383 11 1 -0.000318624 0.000013455 -0.000040699 12 1 0.000059988 -0.000012667 -0.000095029 13 1 -0.000165137 -0.000655713 -0.000353934 14 1 0.000361417 -0.000014604 -0.000026103 15 1 0.000492516 0.000283987 -0.000071343 16 1 -0.000516243 0.000726325 -0.000832324 17 6 0.005025556 0.002667692 -0.001757512 18 8 -0.002636083 -0.000148474 0.000302477 19 8 -0.001462583 0.002137733 -0.000363231 20 6 0.000439519 -0.001180655 -0.000973683 21 6 -0.000824036 -0.000490171 0.001143655 22 1 0.000190744 0.000311132 -0.000298572 23 1 0.000021185 0.000549785 -0.000278571 24 1 -0.000087533 0.000159834 -0.000096468 25 1 -0.000312844 0.000468309 0.000383459 26 1 -0.000757782 0.000159758 0.000096895 27 6 0.001306666 -0.001413052 -0.001040972 28 6 0.000167347 0.000504252 -0.001095517 29 6 -0.000766889 -0.000602452 0.000651528 30 6 -0.000318628 -0.000298044 -0.000616262 31 6 -0.000218430 0.000598087 0.000604572 32 6 -0.000039808 -0.001194106 0.003621094 33 1 -0.000788370 -0.001562044 -0.000523304 34 1 -0.000030640 -0.000199605 0.000396601 35 1 0.000146933 -0.000238666 0.000188565 36 1 -0.000089459 -0.000219249 -0.000210851 37 1 0.000481987 0.000965064 -0.000675729 38 1 -0.000710763 -0.001387682 0.001106202 39 1 -0.000031126 0.001183310 0.000977846 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025556 RMS 0.000987329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007302759 RMS 0.001068123 Search for a local minimum. Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 12 ITU= 0 -1 0 0 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00297 0.00343 0.00512 0.00547 Eigenvalues --- 0.00943 0.00992 0.01203 0.01906 0.02065 Eigenvalues --- 0.02163 0.02212 0.02778 0.02800 0.02838 Eigenvalues --- 0.02861 0.02863 0.02873 0.02877 0.02883 Eigenvalues --- 0.03703 0.04205 0.04251 0.04608 0.04958 Eigenvalues --- 0.05008 0.05038 0.05296 0.05448 0.05517 Eigenvalues --- 0.05588 0.05789 0.05812 0.06627 0.07123 Eigenvalues --- 0.07182 0.07543 0.07941 0.08164 0.08310 Eigenvalues --- 0.08878 0.09249 0.09469 0.09954 0.11768 Eigenvalues --- 0.12340 0.13022 0.13734 0.15255 0.15485 Eigenvalues --- 0.15920 0.15982 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16018 0.16037 0.16078 Eigenvalues --- 0.16243 0.17971 0.19772 0.21748 0.22003 Eigenvalues --- 0.22006 0.23802 0.24303 0.25024 0.25658 Eigenvalues --- 0.26796 0.27203 0.27373 0.28544 0.28820 Eigenvalues --- 0.29058 0.29896 0.31700 0.31802 0.31830 Eigenvalues --- 0.31877 0.31922 0.31975 0.32029 0.32053 Eigenvalues --- 0.32086 0.32100 0.32125 0.32133 0.32135 Eigenvalues --- 0.32192 0.32356 0.32560 0.33138 0.33218 Eigenvalues --- 0.33248 0.33536 0.34064 0.35329 0.36217 Eigenvalues --- 0.37326 0.38994 0.40508 0.50283 0.50772 Eigenvalues --- 0.52371 0.55997 0.56613 0.56970 0.60053 Eigenvalues --- 0.98981 RFO step: Lambda=-9.78811476D-04 EMin= 2.50233962D-03 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.03996871 RMS(Int)= 0.00052280 Iteration 2 RMS(Cart)= 0.00092883 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91703 -0.00035 0.00000 0.00072 0.00072 2.91775 R2 2.89960 -0.00116 0.00000 -0.00246 -0.00245 2.89715 R3 2.07021 0.00052 0.00000 0.00081 0.00081 2.07102 R4 2.06747 -0.00034 0.00001 -0.00028 -0.00027 2.06720 R5 2.93099 0.00054 0.00001 0.00004 0.00006 2.93105 R6 2.90659 0.00334 0.00000 0.00470 0.00470 2.91130 R7 2.90544 0.00344 0.00002 0.00562 0.00564 2.91108 R8 2.89608 -0.00003 0.00001 -0.00051 -0.00050 2.89558 R9 2.07217 -0.00003 0.00001 -0.00020 -0.00020 2.07198 R10 2.06777 -0.00076 0.00001 -0.00066 -0.00065 2.06712 R11 2.76327 0.00140 -0.00001 0.00121 0.00121 2.76448 R12 2.09258 -0.00065 0.00000 -0.00014 -0.00014 2.09244 R13 2.07243 0.00033 0.00001 0.00066 0.00067 2.07310 R14 2.75864 0.00074 -0.00001 0.00092 0.00091 2.75955 R15 2.74621 0.00056 0.00000 0.00088 0.00088 2.74709 R16 2.07139 0.00048 0.00001 0.00115 0.00115 2.07254 R17 2.09966 -0.00018 0.00000 -0.00060 -0.00060 2.09906 R18 2.07086 0.00002 0.00001 0.00022 0.00023 2.07109 R19 2.07103 0.00004 0.00001 0.00018 0.00019 2.07122 R20 2.09498 -0.00005 0.00000 -0.00003 -0.00002 2.09496 R21 2.29703 -0.00066 0.00000 -0.00087 -0.00086 2.29616 R22 2.54502 0.00286 -0.00001 0.00423 0.00422 2.54924 R23 2.74018 0.00076 0.00001 -0.00229 -0.00228 2.73791 R24 2.87064 0.00060 0.00000 0.00224 0.00224 2.87288 R25 2.06205 0.00031 0.00001 0.00132 0.00133 2.06338 R26 2.06494 0.00028 0.00001 0.00091 0.00091 2.06585 R27 2.06877 -0.00028 0.00001 -0.00032 -0.00031 2.06846 R28 2.07046 0.00032 0.00001 0.00075 0.00076 2.07123 R29 2.06867 -0.00003 0.00000 0.00029 0.00030 2.06897 R30 2.64488 0.00009 0.00000 -0.00075 -0.00075 2.64413 R31 2.64931 0.00371 -0.00001 0.00410 0.00410 2.65341 R32 2.63782 0.00119 -0.00001 0.00186 0.00185 2.63967 R33 2.04877 0.00070 0.00001 0.00152 0.00153 2.05030 R34 2.63455 0.00009 -0.00001 -0.00025 -0.00026 2.63429 R35 2.05341 0.00031 0.00001 0.00081 0.00082 2.05422 R36 2.63612 0.00082 -0.00001 0.00122 0.00121 2.63733 R37 2.05302 0.00020 0.00001 0.00069 0.00070 2.05372 R38 2.63357 0.00059 -0.00001 0.00009 0.00009 2.63366 R39 2.05325 0.00039 0.00001 0.00101 0.00102 2.05427 R40 2.05732 -0.00173 0.00001 -0.00174 -0.00173 2.05558 A1 1.95008 0.00004 -0.00001 0.00578 0.00574 1.95582 A2 1.90111 -0.00105 0.00005 -0.00606 -0.00609 1.89502 A3 1.94524 -0.00028 0.00000 -0.00572 -0.00571 1.93953 A4 1.85342 0.00141 -0.00003 0.01212 0.01212 1.86554 A5 1.93132 -0.00036 0.00001 -0.00671 -0.00669 1.92463 A6 1.87870 0.00031 -0.00002 0.00129 0.00126 1.87996 A7 1.87703 0.00054 -0.00001 -0.00045 -0.00047 1.87657 A8 1.92959 -0.00068 -0.00003 0.00322 0.00321 1.93280 A9 2.00432 -0.00300 0.00002 -0.01792 -0.01787 1.98645 A10 1.91207 -0.00032 0.00002 -0.00045 -0.00046 1.91161 A11 1.90622 0.00071 -0.00002 0.00932 0.00925 1.91547 A12 1.83361 0.00283 0.00003 0.00693 0.00693 1.84054 A13 1.97394 -0.00073 0.00001 -0.00193 -0.00193 1.97201 A14 1.86792 0.00075 0.00000 0.00656 0.00656 1.87448 A15 1.92761 -0.00017 0.00000 -0.00251 -0.00253 1.92509 A16 1.90456 -0.00035 -0.00001 -0.00048 -0.00050 1.90406 A17 1.91224 0.00038 0.00002 -0.00334 -0.00333 1.90890 A18 1.87438 0.00016 -0.00001 0.00218 0.00217 1.87656 A19 1.94477 0.00000 0.00000 0.00082 0.00082 1.94559 A20 1.91446 -0.00019 0.00000 -0.00108 -0.00108 1.91338 A21 1.89994 0.00018 0.00001 0.00072 0.00074 1.90068 A22 1.94958 -0.00010 -0.00001 -0.00190 -0.00190 1.94768 A23 1.88750 0.00000 0.00001 0.00032 0.00033 1.88783 A24 1.86504 0.00013 -0.00001 0.00122 0.00121 1.86625 A25 1.93730 -0.00009 0.00000 -0.00060 -0.00062 1.93668 A26 1.94578 0.00025 0.00000 0.00011 0.00011 1.94589 A27 1.95160 -0.00014 0.00000 -0.00167 -0.00165 1.94995 A28 1.93021 0.00019 0.00000 0.00293 0.00292 1.93312 A29 1.90186 0.00015 0.00000 0.00112 0.00112 1.90298 A30 1.93114 -0.00067 0.00000 -0.00478 -0.00477 1.92636 A31 1.89058 0.00002 0.00001 0.00012 0.00014 1.89072 A32 1.95099 0.00010 0.00000 -0.00083 -0.00084 1.95014 A33 1.85659 0.00023 0.00000 0.00153 0.00153 1.85812 A34 1.91600 -0.00035 0.00000 -0.00079 -0.00079 1.91521 A35 1.91741 -0.00022 0.00000 -0.00083 -0.00083 1.91659 A36 1.97734 0.00019 0.00000 -0.00029 -0.00029 1.97705 A37 1.88218 0.00042 -0.00001 0.00183 0.00182 1.88400 A38 1.88278 0.00003 0.00000 0.00021 0.00021 1.88299 A39 1.88540 -0.00004 0.00000 0.00002 0.00002 1.88542 A40 2.17432 0.00211 0.00000 0.00147 0.00141 2.17573 A41 1.94420 0.00041 0.00000 0.00247 0.00242 1.94662 A42 2.16448 -0.00253 0.00001 -0.00428 -0.00432 2.16016 A43 2.04098 0.00225 0.00000 0.00286 0.00286 2.04385 A44 1.91879 0.00162 -0.00002 0.00531 0.00529 1.92408 A45 1.89493 -0.00011 0.00001 0.00239 0.00240 1.89733 A46 1.82412 -0.00014 0.00001 0.00258 0.00260 1.82672 A47 1.95490 -0.00093 0.00001 -0.00388 -0.00389 1.95101 A48 1.95340 -0.00076 0.00000 -0.00348 -0.00350 1.94991 A49 1.91246 0.00041 0.00000 -0.00226 -0.00228 1.91017 A50 1.93232 -0.00035 0.00000 -0.00031 -0.00031 1.93202 A51 1.92737 -0.00074 0.00002 -0.00386 -0.00384 1.92353 A52 1.93286 0.00017 0.00000 0.00072 0.00072 1.93358 A53 1.88725 0.00044 -0.00001 0.00228 0.00226 1.88951 A54 1.89041 0.00029 -0.00001 0.00168 0.00167 1.89208 A55 1.89230 0.00022 0.00000 -0.00038 -0.00038 1.89191 A56 2.15730 -0.00630 -0.00002 -0.00703 -0.00708 2.15022 A57 2.06289 0.00730 0.00003 0.00794 0.00794 2.07083 A58 2.06225 -0.00101 -0.00002 -0.00046 -0.00048 2.06177 A59 2.10875 0.00067 0.00001 0.00024 0.00025 2.10900 A60 2.10669 -0.00142 0.00000 -0.00382 -0.00382 2.10287 A61 2.06774 0.00075 -0.00001 0.00359 0.00357 2.07131 A62 2.10292 0.00007 0.00000 -0.00008 -0.00008 2.10284 A63 2.08444 -0.00008 0.00000 0.00002 0.00003 2.08446 A64 2.09583 0.00001 0.00000 0.00006 0.00006 2.09589 A65 2.08024 0.00024 0.00000 0.00080 0.00079 2.08104 A66 2.10057 -0.00006 0.00000 -0.00010 -0.00009 2.10048 A67 2.10236 -0.00017 0.00000 -0.00069 -0.00069 2.10167 A68 2.09849 -0.00001 0.00000 -0.00059 -0.00058 2.09791 A69 2.09878 -0.00018 0.00000 -0.00083 -0.00084 2.09795 A70 2.08591 0.00019 0.00000 0.00142 0.00142 2.08733 A71 2.11370 0.00004 0.00001 0.00010 0.00010 2.11380 A72 2.08466 0.00055 0.00001 -0.00048 -0.00050 2.08416 A73 2.08481 -0.00058 -0.00002 0.00043 0.00038 2.08520 D1 -0.92491 -0.00050 -0.00002 0.00636 0.00636 -0.91855 D2 1.16196 -0.00095 -0.00002 0.00739 0.00737 1.16933 D3 -3.05051 0.00017 0.00001 0.00654 0.00653 -3.04398 D4 1.11717 0.00060 -0.00003 0.02086 0.02081 1.13799 D5 -3.07914 0.00015 -0.00003 0.02189 0.02182 -3.05732 D6 -1.00843 0.00126 0.00000 0.02103 0.02099 -0.98744 D7 -3.09572 0.00015 -0.00003 0.01514 0.01513 -3.08059 D8 -1.00886 -0.00030 -0.00003 0.01617 0.01614 -0.99272 D9 1.06185 0.00082 0.00000 0.01532 0.01531 1.07716 D10 1.03778 -0.00018 0.00003 -0.01095 -0.01092 1.02686 D11 3.11408 0.00005 0.00004 -0.00834 -0.00830 3.10578 D12 -1.13370 0.00003 0.00004 -0.00856 -0.00852 -1.14221 D13 -1.03290 0.00021 0.00000 -0.01422 -0.01427 -1.04717 D14 1.04339 0.00043 0.00001 -0.01162 -0.01164 1.03175 D15 3.07880 0.00041 0.00001 -0.01184 -0.01186 3.06695 D16 -3.06682 -0.00078 0.00003 -0.01918 -0.01916 -3.08598 D17 -0.99052 -0.00055 0.00004 -0.01657 -0.01653 -1.00705 D18 1.04489 -0.00057 0.00004 -0.01679 -0.01675 1.02814 D19 0.88835 0.00047 0.00000 0.00068 0.00067 0.88903 D20 -1.20958 0.00084 0.00001 -0.00197 -0.00195 -1.21153 D21 3.03851 0.00032 0.00002 -0.00697 -0.00694 3.03156 D22 -1.20964 0.00116 0.00003 -0.00267 -0.00265 -1.21230 D23 2.97561 0.00153 0.00004 -0.00532 -0.00528 2.97033 D24 0.94051 0.00100 0.00006 -0.01033 -0.01027 0.93024 D25 3.07394 -0.00243 0.00000 -0.01582 -0.01584 3.05810 D26 0.97601 -0.00206 0.00001 -0.01847 -0.01847 0.95754 D27 -1.05909 -0.00259 0.00002 -0.02348 -0.02346 -1.08255 D28 -2.33635 -0.00156 0.00003 -0.05331 -0.05328 -2.38962 D29 0.82558 -0.00074 0.00007 -0.03528 -0.03520 0.79038 D30 -0.27072 -0.00150 0.00001 -0.05219 -0.05219 -0.32291 D31 2.89120 -0.00068 0.00005 -0.03417 -0.03411 2.85709 D32 1.77502 0.00069 0.00001 -0.03781 -0.03782 1.73720 D33 -1.34625 0.00151 0.00004 -0.01978 -0.01974 -1.36599 D34 0.21637 -0.00076 0.00005 -0.06312 -0.06309 0.15329 D35 -2.96745 -0.00074 -0.00002 -0.05050 -0.05053 -3.01798 D36 -1.89330 0.00006 0.00007 -0.05726 -0.05714 -1.95045 D37 1.20606 0.00007 0.00000 -0.04464 -0.04459 1.16147 D38 2.34016 -0.00142 0.00004 -0.06494 -0.06493 2.27523 D39 -0.84367 -0.00141 -0.00002 -0.05231 -0.05237 -0.89604 D40 -0.95241 -0.00008 0.00002 -0.00750 -0.00747 -0.95988 D41 1.21563 -0.00034 0.00001 -0.01013 -0.01012 1.20551 D42 -3.03253 -0.00019 0.00000 -0.00886 -0.00885 -3.04138 D43 1.12447 0.00017 0.00001 -0.00080 -0.00078 1.12369 D44 -2.99068 -0.00010 0.00000 -0.00343 -0.00343 -2.99410 D45 -0.95565 0.00006 0.00000 -0.00216 -0.00216 -0.95781 D46 -3.11104 0.00037 0.00000 -0.00036 -0.00036 -3.11140 D47 -0.94300 0.00011 -0.00001 -0.00299 -0.00301 -0.94601 D48 1.09203 0.00026 -0.00002 -0.00172 -0.00174 1.09029 D49 1.01949 -0.00015 -0.00001 0.00218 0.00216 1.02165 D50 -3.07549 -0.00021 -0.00001 -0.00038 -0.00040 -3.07588 D51 -1.12861 0.00017 0.00000 0.00435 0.00435 -1.12426 D52 1.05960 0.00012 0.00000 0.00180 0.00180 1.06140 D53 3.10700 0.00007 0.00001 0.00376 0.00377 3.11077 D54 -0.98798 0.00002 0.00001 0.00121 0.00121 -0.98676 D55 -1.06309 0.00045 -0.00001 0.00850 0.00848 -1.05461 D56 3.13698 0.00015 -0.00002 0.00532 0.00529 -3.14092 D57 1.09700 -0.00020 -0.00002 0.00385 0.00382 1.10082 D58 3.03515 0.00029 -0.00001 0.01006 0.01005 3.04520 D59 0.95203 -0.00001 -0.00002 0.00689 0.00686 0.95889 D60 -1.08794 -0.00036 -0.00002 0.00542 0.00539 -1.08255 D61 1.02736 -0.00009 0.00001 -0.00073 -0.00072 1.02664 D62 3.09432 0.00008 0.00000 0.00052 0.00053 3.09485 D63 -1.07856 0.00000 0.00000 -0.00024 -0.00023 -1.07879 D64 -3.07558 -0.00012 0.00001 -0.00271 -0.00271 -3.07829 D65 -1.00862 0.00005 0.00000 -0.00145 -0.00146 -1.01008 D66 1.10168 -0.00003 0.00000 -0.00221 -0.00222 1.09946 D67 3.07590 -0.00014 0.00003 -0.02061 -0.02055 3.05535 D68 -0.04550 0.00062 0.00006 -0.00278 -0.00274 -0.04824 D69 -1.65225 0.00039 -0.00005 0.02034 0.02029 -1.63196 D70 0.49183 0.00020 -0.00005 0.02045 0.02041 0.51224 D71 2.53173 0.00054 -0.00004 0.02026 0.02021 2.55195 D72 1.11455 0.00013 0.00001 -0.00670 -0.00669 1.10786 D73 -3.07898 -0.00002 0.00001 -0.00656 -0.00655 -3.08553 D74 -0.98266 -0.00012 0.00002 -0.00909 -0.00907 -0.99172 D75 -0.99380 -0.00023 0.00001 -0.01079 -0.01078 -1.00458 D76 1.09586 -0.00038 0.00001 -0.01065 -0.01063 1.08522 D77 -3.09101 -0.00047 0.00002 -0.01318 -0.01315 -3.10416 D78 3.13358 0.00051 0.00001 -0.00230 -0.00230 3.13128 D79 -1.05995 0.00036 0.00001 -0.00216 -0.00216 -1.06211 D80 1.03637 0.00026 0.00002 -0.00469 -0.00468 1.03170 D81 3.09690 0.00031 -0.00004 0.01107 0.01098 3.10788 D82 -0.04379 0.00012 -0.00001 0.00861 0.00856 -0.03523 D83 -0.00247 0.00011 0.00003 -0.00174 -0.00171 -0.00418 D84 3.14002 -0.00008 0.00006 -0.00420 -0.00412 3.13589 D85 -3.10335 0.00005 0.00002 -0.00939 -0.00942 -3.11277 D86 0.03363 0.00013 0.00000 0.00196 0.00193 0.03555 D87 -0.00166 -0.00008 -0.00004 0.00236 0.00232 0.00066 D88 3.13532 -0.00001 -0.00006 0.01371 0.01366 -3.13420 D89 0.00518 -0.00010 0.00000 -0.00099 -0.00100 0.00418 D90 -3.14014 -0.00006 0.00000 0.00105 0.00105 -3.13910 D91 -3.13729 0.00009 -0.00003 0.00141 0.00137 -3.13592 D92 0.00057 0.00013 -0.00003 0.00345 0.00342 0.00399 D93 -0.00367 0.00006 -0.00002 0.00314 0.00312 -0.00054 D94 3.13257 0.00017 -0.00001 0.00517 0.00517 3.13773 D95 -3.14150 0.00001 -0.00002 0.00108 0.00106 -3.14044 D96 -0.00527 0.00013 -0.00001 0.00312 0.00310 -0.00217 D97 -0.00044 -0.00002 0.00001 -0.00252 -0.00251 -0.00295 D98 3.13906 0.00008 0.00002 -0.00165 -0.00163 3.13743 D99 -3.13667 -0.00014 0.00000 -0.00456 -0.00456 -3.14123 D100 0.00283 -0.00004 0.00001 -0.00368 -0.00368 -0.00085 D101 0.00313 0.00003 0.00002 -0.00024 -0.00022 0.00291 D102 -3.13385 -0.00004 0.00004 -0.01159 -0.01157 3.13776 D103 -3.13638 -0.00007 0.00001 -0.00111 -0.00109 -3.13748 D104 0.00982 -0.00014 0.00003 -0.01246 -0.01244 -0.00262 Item Value Threshold Converged? Maximum Force 0.007303 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.154004 0.001800 NO RMS Displacement 0.040001 0.001200 NO Predicted change in Energy=-5.085227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155829 0.058656 -0.048927 2 6 0 0.077405 0.079210 1.492949 3 6 0 1.530492 0.120261 2.033866 4 6 0 2.376310 1.225986 1.393683 5 7 0 2.378334 1.121738 -0.065497 6 6 0 1.020369 1.200083 -0.596767 7 1 0 1.072032 1.117041 -1.689140 8 1 0 0.548942 2.181696 -0.377644 9 6 0 3.250489 2.115759 -0.669239 10 1 0 4.272904 1.986375 -0.296298 11 1 0 3.268431 1.982618 -1.757019 12 1 0 2.939762 3.158406 -0.456302 13 1 0 2.011745 2.215607 1.731013 14 1 0 3.411194 1.130127 1.744840 15 1 0 1.988417 -0.852241 1.817683 16 1 0 1.527557 0.248636 3.120175 17 6 0 -0.690038 1.321634 1.983699 18 8 0 -0.351399 2.017726 2.920284 19 8 0 -1.819152 1.519089 1.272421 20 6 0 -2.691759 2.592282 1.703633 21 6 0 -3.757959 2.056869 2.645837 22 1 0 -3.303358 1.660899 3.559432 23 1 0 -4.451792 2.857535 2.926632 24 1 0 -4.330635 1.254805 2.168933 25 1 0 -2.085772 3.367915 2.176295 26 1 0 -3.127165 2.982926 0.780104 27 6 0 -0.667857 -1.127592 2.094016 28 6 0 -1.067442 -2.235231 1.338197 29 6 0 -1.705589 -3.321369 1.941744 30 6 0 -1.961200 -3.319168 3.312115 31 6 0 -1.571435 -2.218404 4.076405 32 6 0 -0.931117 -1.137447 3.473207 33 1 0 -0.635670 -0.284064 4.079577 34 1 0 -1.766440 -2.198405 5.145656 35 1 0 -2.461046 -4.163824 3.778814 36 1 0 -2.004189 -4.171102 1.333085 37 1 0 -0.887823 -2.265506 0.268625 38 1 0 0.630142 -0.878433 -0.361933 39 1 0 -0.842475 0.091604 -0.494966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544006 0.000000 3 C 2.496301 1.551045 0.000000 4 C 2.893841 2.570976 1.532277 0.000000 5 N 2.463726 2.968147 2.475706 1.462901 0.000000 6 C 1.533106 2.551951 2.889026 2.408555 1.460293 7 H 2.156364 3.491714 3.881305 3.349150 2.083905 8 H 2.184008 2.853404 3.320894 2.718502 2.137199 9 C 3.767411 4.346384 3.774544 2.410712 1.453698 10 H 4.552757 4.943774 4.053748 2.651659 2.095295 11 H 4.038255 4.936386 4.567233 3.360847 2.096338 12 H 4.186250 4.634018 4.173405 2.733892 2.148476 13 H 3.356344 2.891806 2.171129 1.107271 2.135038 14 H 3.868210 3.504573 2.154160 1.097035 2.084273 15 H 2.769900 2.150586 1.096444 2.156215 2.755902 16 H 3.458459 2.186209 1.093872 2.157862 3.410958 17 C 2.538144 1.540592 2.525188 3.124062 3.695142 18 O 3.593250 2.445200 2.815604 3.224555 4.143564 19 O 2.789153 2.391404 3.708994 4.207436 4.423438 20 C 4.195174 3.745422 4.903810 5.258151 5.567600 21 C 5.154837 4.466576 5.665040 6.315656 6.773470 22 H 5.249135 4.266339 5.297833 6.094116 6.761097 23 H 6.157746 5.503468 6.639083 7.185740 7.656138 24 H 5.145681 4.611919 5.971453 6.751663 7.072528 25 H 4.574667 3.995231 4.862603 5.011039 5.477151 26 H 4.474002 4.382805 5.608970 5.809609 5.872783 27 C 2.584153 1.540476 2.528536 3.911106 4.359158 28 C 2.946595 2.586747 3.575130 4.882881 5.011284 29 C 4.341914 3.865801 4.724989 6.135203 6.359925 30 C 5.214222 4.360533 5.065127 6.569080 7.068343 31 C 5.018646 3.830397 4.388994 5.886044 6.626657 32 C 3.875247 2.533534 3.116577 4.566105 5.345916 33 H 4.217638 2.707598 3.006771 4.308863 5.314333 34 H 5.981064 4.682901 5.092073 6.554856 7.440337 35 H 6.271282 5.447224 6.109877 7.624888 8.132373 36 H 4.946361 4.735371 5.603647 6.951332 7.012610 37 H 2.567446 2.815729 3.828343 4.910279 4.717292 38 H 1.095939 2.159441 2.747339 3.249595 2.672963 39 H 1.093913 2.190465 3.467966 3.900563 3.408699 6 7 8 9 10 6 C 0.000000 7 H 1.096742 0.000000 8 H 1.110776 1.768370 0.000000 9 C 2.411877 2.604479 2.718038 0.000000 10 H 3.359690 3.597405 3.729967 1.095973 0.000000 11 H 2.648081 2.361779 3.055802 1.096045 1.772762 12 H 2.745693 3.029104 2.583828 1.108606 1.782281 13 H 2.726294 3.713132 2.566588 2.702900 3.045550 14 H 3.347247 4.155005 3.715269 2.612484 2.375279 15 H 3.313415 4.125002 4.012022 4.072669 4.212545 16 H 3.870161 4.908272 4.114504 4.562269 4.714759 17 C 3.098238 4.078786 2.801914 4.816272 5.501915 18 O 3.862633 4.907563 3.422547 5.086048 5.633077 19 O 3.414456 4.158296 2.961357 5.461439 6.308120 20 C 4.583662 5.277629 3.873299 6.416223 7.271408 21 C 5.837892 6.557752 5.263689 7.753164 8.553121 22 H 6.015062 6.854731 5.532813 7.812905 8.507193 23 H 6.716103 7.405896 6.031778 8.532623 9.341655 24 H 6.023731 6.640220 5.581618 8.140633 8.979613 25 H 4.694409 5.475376 3.856350 6.175811 6.960971 26 H 4.719782 5.216507 3.936511 6.597503 7.544056 27 C 3.938082 4.730524 4.305937 5.788639 6.310428 28 C 4.461437 4.997984 5.006601 6.450228 7.000916 29 C 5.858192 6.371655 6.383275 7.806556 8.302009 30 C 6.677780 7.341185 7.083406 8.517707 8.946144 31 C 6.343661 7.166214 6.610252 8.034741 8.423598 32 C 5.083015 5.978725 5.294936 6.725255 7.144878 33 H 5.178161 6.177170 5.229732 6.588827 6.956815 34 H 7.231282 8.109472 7.419779 8.808779 9.143354 35 H 7.748384 8.382643 8.160992 9.583318 9.988872 36 H 6.459250 6.823595 7.057133 8.434784 8.942668 37 H 4.049742 4.372128 4.718004 6.099238 6.710494 38 H 2.127828 2.436937 3.061246 3.990720 4.634776 39 H 2.170086 2.478489 2.513621 4.569456 5.458637 11 12 13 14 15 11 H 0.000000 12 H 1.783919 0.000000 13 H 3.714823 2.556254 0.000000 14 H 3.606957 3.030048 1.771134 0.000000 15 H 4.738497 4.707585 3.069160 2.441184 0.000000 16 H 5.461168 4.822061 2.456254 2.493323 1.766580 17 C 5.486288 4.743711 2.857039 4.112644 3.453610 18 O 5.914522 4.851209 2.652918 4.040620 3.863570 19 O 5.939349 5.321946 3.920614 5.266022 4.518639 20 C 6.918936 6.058040 4.718642 6.275798 5.812210 21 C 8.292214 7.462983 5.843936 7.284738 6.493812 22 H 8.459112 7.572662 5.648110 6.975649 6.111665 23 H 9.072151 8.134485 6.604460 8.136776 7.514552 24 H 8.584208 7.960793 6.429674 7.754439 6.670340 25 H 6.786568 5.677187 4.279688 5.950671 5.876847 26 H 6.952788 6.194118 5.282178 6.863944 6.477211 27 C 6.324416 6.155389 4.299886 4.675241 2.684766 28 C 6.794881 6.954799 5.426385 5.616865 3.388339 29 C 8.158064 8.325707 6.672412 6.784988 4.444960 30 C 9.008557 8.954293 6.994135 7.149490 4.890658 31 C 8.666125 8.355024 6.164454 6.440143 4.431791 32 C 7.397722 6.991360 4.789432 5.194691 3.368350 33 H 7.378734 6.723728 4.332772 4.881397 3.510672 34 H 9.511982 9.067839 6.739286 7.032252 5.194854 35 H 10.062361 10.035935 8.055836 8.163711 5.883055 36 H 8.672805 9.020324 7.554875 7.589397 5.214459 37 H 6.278873 6.677930 5.534117 5.673719 3.559447 38 H 4.134301 4.651808 3.982754 4.025799 2.568331 39 H 4.697687 4.869506 4.196778 4.918227 3.775333 16 17 18 19 20 16 H 0.000000 17 C 2.713048 0.000000 18 O 2.588457 1.215077 0.000000 19 O 4.028487 1.349000 2.262386 0.000000 20 C 5.030099 2.387439 2.699563 1.448837 0.000000 21 C 5.606370 3.223528 3.417822 2.436073 1.520262 22 H 5.052245 3.070419 3.041365 2.730092 2.164606 23 H 6.526594 4.171199 4.185516 3.385062 2.159584 24 H 6.019606 3.645919 4.120789 2.679763 2.165932 25 H 4.865897 2.484437 2.320470 2.075146 1.091896 26 H 5.883767 3.185611 3.635501 2.023881 1.093201 27 C 2.786906 2.451810 3.267398 3.000903 4.252769 28 C 4.009871 3.634611 4.593840 3.829401 5.106548 29 C 4.958515 4.752955 5.594400 4.887834 6.000041 30 C 4.993746 4.991752 5.588151 5.252548 6.169779 31 C 4.074852 4.205728 4.557400 4.678947 5.479769 32 C 2.844458 2.885106 3.255291 3.562197 4.487999 33 H 2.425649 2.640819 2.592876 3.540073 4.259810 34 H 4.576134 4.852555 4.972965 5.368844 5.971132 35 H 5.984360 6.037314 6.587810 6.244160 7.071391 36 H 5.933044 5.685108 6.599433 5.693522 6.808335 37 H 4.504033 3.980977 5.066076 4.024691 5.376945 38 H 3.768383 3.476372 4.485990 3.797139 5.229479 39 H 4.325616 2.771281 3.951587 2.472907 3.808817 21 22 23 24 25 21 C 0.000000 22 H 1.094583 0.000000 23 H 1.096046 1.775183 0.000000 24 H 1.094852 1.775866 1.776944 0.000000 25 H 2.176125 2.511870 2.534077 3.082969 0.000000 26 H 2.176337 3.082770 2.525459 2.522615 1.783835 27 C 4.471468 4.107188 5.558116 4.370055 4.714534 28 C 5.231723 5.011291 6.317691 4.849630 5.756270 29 C 5.799432 5.476566 6.833044 5.280516 6.704183 30 C 5.707368 5.163683 6.671080 5.276582 6.784002 31 C 5.010525 4.279697 5.948410 4.828542 5.922998 32 C 4.345024 3.669564 5.352922 4.356688 4.828405 33 H 4.157435 3.342154 5.075600 4.435251 4.366031 34 H 5.321898 4.446622 6.139846 5.230740 6.316881 35 H 6.454660 5.889398 7.347704 5.953875 7.709474 36 H 6.602019 6.376261 7.611300 5.962505 7.586464 37 H 5.707166 5.663999 6.783246 5.277946 6.067101 38 H 6.076027 6.107187 7.113239 5.963665 5.643603 39 H 4.714548 4.995677 5.690772 4.540557 4.406318 26 27 28 29 30 26 H 0.000000 27 C 4.966983 0.000000 28 C 5.637650 1.399212 0.000000 29 C 6.566157 2.431611 1.396853 0.000000 30 C 6.891077 2.821260 2.422824 1.394007 0.000000 31 C 6.351356 2.436430 2.784255 2.406513 1.395615 32 C 5.390075 1.404127 2.404575 2.777535 2.418042 33 H 5.269469 2.157551 3.392439 3.865265 3.399689 34 H 6.910558 3.415557 3.871266 3.395556 2.157757 35 H 7.778947 3.908040 3.408551 2.157608 1.086783 36 H 7.262712 3.409949 2.150609 1.087049 2.155040 37 H 5.729075 2.162241 1.084972 2.140775 3.394875 38 H 5.507422 2.789008 2.759190 4.090294 5.115747 39 H 3.899405 2.867012 2.970733 4.281461 5.232473 31 32 33 34 35 31 C 0.000000 32 C 1.393672 0.000000 33 H 2.148799 1.087767 0.000000 34 H 1.087071 2.149530 2.465738 0.000000 35 H 2.159775 3.404854 4.298254 2.492710 0.000000 36 H 3.395013 3.864540 4.952285 4.299274 2.488044 37 H 3.868945 3.397608 4.302680 4.955997 4.289531 38 H 5.132378 4.148845 4.656454 6.149753 6.123318 39 H 5.173486 4.155096 4.594599 6.157473 6.244489 36 37 38 39 36 H 0.000000 37 H 2.451662 0.000000 38 H 4.544717 2.150766 0.000000 39 H 4.781424 2.478123 1.768409 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.040002 -0.598153 -1.294053 2 6 0 0.263298 -0.381545 0.022673 3 6 0 1.026629 -1.133460 1.144141 4 6 0 2.519472 -0.790564 1.185557 5 7 0 3.158373 -1.022542 -0.109847 6 6 0 2.521338 -0.227891 -1.156351 7 1 0 3.031343 -0.434574 -2.105045 8 1 0 2.631926 0.861603 -0.970353 9 6 0 4.590646 -0.781695 -0.048012 10 1 0 5.044510 -1.439731 0.701758 11 1 0 5.047797 -1.009022 -1.017883 12 1 0 4.848088 0.263787 0.215989 13 1 0 2.651594 0.255541 1.523575 14 1 0 3.010676 -1.430831 1.928701 15 1 0 0.910368 -2.207478 0.956639 16 1 0 0.577874 -0.918811 2.118359 17 6 0 0.184343 1.117474 0.369271 18 8 0 0.353168 1.579676 1.480252 19 8 0 -0.144377 1.858354 -0.709081 20 6 0 -0.360129 3.275062 -0.495732 21 6 0 -1.835136 3.551768 -0.252863 22 1 0 -2.175125 3.060023 0.664037 23 1 0 -2.006036 4.629347 -0.148308 24 1 0 -2.441781 3.185027 -1.087240 25 1 0 0.256915 3.600724 0.344171 26 1 0 -0.005146 3.750408 -1.413949 27 6 0 -1.197314 -0.868333 -0.029432 28 6 0 -1.719973 -1.610581 -1.094181 29 6 0 -3.041943 -2.061251 -1.072037 30 6 0 -3.868800 -1.774355 0.012976 31 6 0 -3.360694 -1.031153 1.079381 32 6 0 -2.040244 -0.585899 1.057431 33 1 0 -1.657538 -0.004449 1.893307 34 1 0 -3.992776 -0.795053 1.931704 35 1 0 -4.898046 -2.123026 0.026296 36 1 0 -3.423721 -2.638153 -1.910550 37 1 0 -1.103950 -1.846149 -1.955684 38 1 0 1.000536 -1.662664 -1.551621 39 1 0 0.584573 -0.039500 -2.116936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5595466 0.3274843 0.2511501 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1394.6248190459 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003871 -0.000035 0.001538 Ang= -0.48 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) = -789.451794397 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 0.000996883 -0.000818668 -0.001877479 2 6 -0.000237141 0.000985672 -0.000115858 3 6 0.000500253 -0.000865392 0.000554466 4 6 -0.000067037 0.000026855 0.000663186 5 7 0.000149891 -0.000065217 -0.000343772 6 6 -0.000827662 -0.000184607 0.000127174 7 1 0.000071785 -0.000067605 -0.000062238 8 1 -0.000307199 -0.000198454 0.000266636 9 6 0.000454114 0.000202847 -0.000309657 10 1 -0.000144275 0.000011855 0.000172502 11 1 -0.000181181 0.000036758 0.000057916 12 1 0.000059534 0.000000766 -0.000103070 13 1 -0.000053322 -0.000320531 -0.000090264 14 1 0.000046175 0.000107141 -0.000079525 15 1 0.000061691 0.000200413 -0.000182729 16 1 -0.000332873 0.000451288 -0.000542424 17 6 0.002007804 0.000830602 -0.000224096 18 8 -0.001273005 -0.000164162 0.000035587 19 8 -0.000405350 0.001046980 -0.000649834 20 6 0.000188382 -0.000067577 -0.000321679 21 6 -0.000440774 -0.000403269 0.000496520 22 1 0.000075877 0.000329036 -0.000169473 23 1 0.000158847 0.000242019 -0.000138099 24 1 0.000037091 0.000137438 0.000001383 25 1 -0.000229628 0.000045022 0.000169490 26 1 -0.000306489 -0.000192721 0.000101625 27 6 0.001169101 -0.000056183 0.000795635 28 6 -0.000206047 -0.000092862 -0.001211245 29 6 -0.000292276 -0.000437210 0.000213395 30 6 -0.000178986 -0.000318522 -0.000408431 31 6 0.000004199 0.000337085 0.000435720 32 6 -0.000067024 -0.000435311 0.001604787 33 1 -0.000333485 -0.000945454 -0.000352457 34 1 0.000060111 -0.000069737 -0.000006302 35 1 0.000098022 0.000008073 0.000014195 36 1 -0.000036174 0.000043222 -0.000052410 37 1 -0.000038390 0.000240900 0.000358181 38 1 -0.000203166 -0.000317340 0.000574962 39 1 0.000021728 0.000736846 0.000597680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007804 RMS 0.000503131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003260401 RMS 0.000472679 Search for a local minimum. Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 11 10 12 13 DE= -7.16D-04 DEPred=-5.09D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.9353D-01 5.9096D-01 Trust test= 1.41D+00 RLast= 1.97D-01 DXMaxT set to 2.94D-01 ITU= 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00283 0.00326 0.00513 0.00554 Eigenvalues --- 0.00934 0.00957 0.01134 0.01909 0.02097 Eigenvalues --- 0.02176 0.02221 0.02782 0.02805 0.02836 Eigenvalues --- 0.02860 0.02866 0.02873 0.02879 0.02909 Eigenvalues --- 0.03716 0.04119 0.04237 0.04585 0.04974 Eigenvalues --- 0.04993 0.05026 0.05305 0.05446 0.05506 Eigenvalues --- 0.05616 0.05809 0.05822 0.06741 0.07131 Eigenvalues --- 0.07206 0.07546 0.07960 0.08139 0.08309 Eigenvalues --- 0.08895 0.09262 0.09497 0.09732 0.11714 Eigenvalues --- 0.12258 0.13148 0.13797 0.15318 0.15482 Eigenvalues --- 0.15930 0.15986 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16020 0.16041 0.16115 Eigenvalues --- 0.16332 0.18008 0.19689 0.21580 0.22001 Eigenvalues --- 0.22005 0.23914 0.24195 0.25042 0.25592 Eigenvalues --- 0.26807 0.27136 0.27372 0.28513 0.28842 Eigenvalues --- 0.29067 0.30116 0.31466 0.31714 0.31823 Eigenvalues --- 0.31876 0.31917 0.31968 0.31997 0.32057 Eigenvalues --- 0.32081 0.32103 0.32125 0.32133 0.32135 Eigenvalues --- 0.32191 0.32269 0.32544 0.32665 0.33217 Eigenvalues --- 0.33245 0.33610 0.34115 0.34493 0.35731 Eigenvalues --- 0.36222 0.37415 0.39899 0.50326 0.50738 Eigenvalues --- 0.51358 0.55729 0.56578 0.56948 0.59306 Eigenvalues --- 0.98936 RFO step: Lambda=-3.74947235D-04 EMin= 2.60627469D-03 Quartic linear search produced a step of 0.97079. Iteration 1 RMS(Cart)= 0.09166969 RMS(Int)= 0.00290965 Iteration 2 RMS(Cart)= 0.00477662 RMS(Int)= 0.00003364 Iteration 3 RMS(Cart)= 0.00001317 RMS(Int)= 0.00003287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91775 0.00027 0.00070 0.00249 0.00318 2.92092 R2 2.89715 -0.00088 -0.00238 -0.00225 -0.00462 2.89253 R3 2.07102 0.00002 0.00079 -0.00084 -0.00005 2.07097 R4 2.06720 -0.00024 -0.00026 -0.00041 -0.00067 2.06653 R5 2.93105 0.00003 0.00006 -0.00144 -0.00138 2.92967 R6 2.91130 0.00133 0.00457 -0.00098 0.00359 2.91488 R7 2.91108 0.00181 0.00548 0.00117 0.00664 2.91772 R8 2.89558 -0.00001 -0.00049 -0.00009 -0.00058 2.89500 R9 2.07198 -0.00012 -0.00019 -0.00083 -0.00102 2.07096 R10 2.06712 -0.00049 -0.00063 -0.00110 -0.00173 2.06539 R11 2.76448 0.00063 0.00117 0.00032 0.00151 2.76599 R12 2.09244 -0.00030 -0.00014 0.00000 -0.00014 2.09230 R13 2.07310 0.00001 0.00065 -0.00086 -0.00021 2.07288 R14 2.75955 0.00035 0.00088 0.00034 0.00121 2.76076 R15 2.74709 0.00036 0.00085 0.00056 0.00141 2.74851 R16 2.07254 0.00007 0.00112 -0.00079 0.00033 2.07287 R17 2.09906 0.00001 -0.00058 0.00013 -0.00045 2.09861 R18 2.07109 -0.00008 0.00022 -0.00053 -0.00031 2.07078 R19 2.07122 -0.00007 0.00019 -0.00052 -0.00033 2.07089 R20 2.09496 -0.00004 -0.00002 -0.00010 -0.00013 2.09484 R21 2.29616 -0.00042 -0.00084 -0.00049 -0.00133 2.29483 R22 2.54924 0.00120 0.00410 0.00036 0.00446 2.55370 R23 2.73791 0.00042 -0.00221 -0.00071 -0.00292 2.73499 R24 2.87288 0.00013 0.00218 -0.00029 0.00189 2.87477 R25 2.06338 -0.00002 0.00129 -0.00079 0.00050 2.06388 R26 2.06585 -0.00003 0.00089 -0.00083 0.00006 2.06591 R27 2.06846 -0.00023 -0.00030 -0.00051 -0.00082 2.06764 R28 2.07123 0.00004 0.00074 -0.00059 0.00015 2.07138 R29 2.06897 -0.00012 0.00029 -0.00057 -0.00029 2.06869 R30 2.64413 0.00073 -0.00073 0.00167 0.00096 2.64509 R31 2.65341 0.00149 0.00398 0.00057 0.00458 2.65799 R32 2.63967 0.00038 0.00180 0.00053 0.00232 2.64199 R33 2.05030 -0.00037 0.00148 -0.00330 -0.00182 2.04848 R34 2.63429 -0.00014 -0.00025 -0.00046 -0.00074 2.63356 R35 2.05422 0.00001 0.00079 -0.00069 0.00011 2.05433 R36 2.63733 0.00049 0.00117 0.00126 0.00242 2.63975 R37 2.05372 -0.00005 0.00068 -0.00069 0.00000 2.05372 R38 2.63366 0.00020 0.00008 -0.00033 -0.00025 2.63341 R39 2.05427 -0.00002 0.00099 -0.00096 0.00003 2.05429 R40 2.05558 -0.00103 -0.00168 -0.00111 -0.00280 2.05279 A1 1.95582 -0.00014 0.00557 -0.00193 0.00356 1.95938 A2 1.89502 -0.00035 -0.00591 -0.00045 -0.00649 1.88853 A3 1.93953 -0.00016 -0.00555 -0.00144 -0.00699 1.93253 A4 1.86554 0.00061 0.01176 0.00314 0.01495 1.88049 A5 1.92463 -0.00014 -0.00649 -0.00352 -0.01001 1.91463 A6 1.87996 0.00023 0.00122 0.00474 0.00596 1.88592 A7 1.87657 0.00032 -0.00045 0.00084 0.00039 1.87696 A8 1.93280 -0.00042 0.00312 0.00519 0.00832 1.94111 A9 1.98645 -0.00088 -0.01735 0.00729 -0.01001 1.97644 A10 1.91161 -0.00011 -0.00045 -0.00378 -0.00425 1.90736 A11 1.91547 -0.00009 0.00898 -0.00069 0.00825 1.92372 A12 1.84054 0.00119 0.00673 -0.00930 -0.00258 1.83796 A13 1.97201 -0.00046 -0.00188 -0.00315 -0.00506 1.96695 A14 1.87448 0.00026 0.00637 -0.00058 0.00579 1.88026 A15 1.92509 -0.00003 -0.00245 0.00116 -0.00135 1.92374 A16 1.90406 0.00002 -0.00048 0.00166 0.00119 1.90525 A17 1.90890 0.00011 -0.00323 -0.00234 -0.00560 1.90331 A18 1.87656 0.00015 0.00211 0.00367 0.00578 1.88233 A19 1.94559 0.00016 0.00079 0.00064 0.00141 1.94700 A20 1.91338 -0.00019 -0.00105 -0.00084 -0.00189 1.91149 A21 1.90068 0.00012 0.00072 0.00115 0.00188 1.90256 A22 1.94768 -0.00007 -0.00185 0.00081 -0.00104 1.94664 A23 1.88783 -0.00007 0.00032 -0.00083 -0.00051 1.88733 A24 1.86625 0.00004 0.00117 -0.00097 0.00020 1.86645 A25 1.93668 -0.00015 -0.00060 -0.00081 -0.00146 1.93522 A26 1.94589 0.00010 0.00010 0.00032 0.00043 1.94632 A27 1.94995 0.00005 -0.00160 0.00092 -0.00066 1.94929 A28 1.93312 0.00019 0.00283 0.00132 0.00413 1.93726 A29 1.90298 0.00003 0.00109 0.00014 0.00122 1.90420 A30 1.92636 -0.00042 -0.00463 -0.00273 -0.00735 1.91901 A31 1.89072 -0.00005 0.00014 -0.00110 -0.00095 1.88977 A32 1.95014 0.00011 -0.00082 0.00144 0.00061 1.95076 A33 1.85812 0.00015 0.00149 0.00092 0.00240 1.86052 A34 1.91521 -0.00017 -0.00077 -0.00012 -0.00088 1.91432 A35 1.91659 -0.00012 -0.00080 -0.00046 -0.00127 1.91532 A36 1.97705 0.00017 -0.00028 0.00064 0.00036 1.97741 A37 1.88400 0.00022 0.00177 0.00087 0.00264 1.88663 A38 1.88299 -0.00002 0.00020 -0.00023 -0.00003 1.88296 A39 1.88542 -0.00007 0.00002 -0.00068 -0.00066 1.88477 A40 2.17573 0.00097 0.00137 -0.00091 0.00036 2.17609 A41 1.94662 0.00018 0.00235 0.00024 0.00248 1.94910 A42 2.16016 -0.00115 -0.00419 0.00062 -0.00367 2.15649 A43 2.04385 0.00074 0.00278 -0.00257 0.00021 2.04405 A44 1.92408 0.00094 0.00513 0.00052 0.00566 1.92974 A45 1.89733 -0.00005 0.00233 0.00039 0.00273 1.90006 A46 1.82672 -0.00025 0.00252 -0.00199 0.00054 1.82725 A47 1.95101 -0.00061 -0.00377 -0.00197 -0.00577 1.94524 A48 1.94991 -0.00029 -0.00339 0.00112 -0.00230 1.94761 A49 1.91017 0.00030 -0.00221 0.00196 -0.00030 1.90988 A50 1.93202 -0.00022 -0.00030 -0.00098 -0.00128 1.93074 A51 1.92353 -0.00046 -0.00373 -0.00236 -0.00609 1.91744 A52 1.93358 0.00012 0.00070 0.00133 0.00203 1.93561 A53 1.88951 0.00021 0.00220 -0.00045 0.00174 1.89125 A54 1.89208 0.00020 0.00162 0.00142 0.00304 1.89513 A55 1.89191 0.00017 -0.00037 0.00109 0.00072 1.89264 A56 2.15022 -0.00258 -0.00687 0.00416 -0.00287 2.14735 A57 2.07083 0.00326 0.00771 -0.00365 0.00389 2.07473 A58 2.06177 -0.00068 -0.00047 -0.00011 -0.00066 2.06111 A59 2.10900 0.00041 0.00025 0.00018 0.00045 2.10946 A60 2.10287 -0.00043 -0.00371 0.00182 -0.00191 2.10096 A61 2.07131 0.00002 0.00346 -0.00200 0.00145 2.07276 A62 2.10284 -0.00001 -0.00008 -0.00047 -0.00056 2.10228 A63 2.08446 -0.00004 0.00003 -0.00010 -0.00007 2.08439 A64 2.09589 0.00006 0.00006 0.00057 0.00063 2.09652 A65 2.08104 0.00011 0.00077 0.00042 0.00117 2.08220 A66 2.10048 -0.00003 -0.00009 -0.00015 -0.00023 2.10025 A67 2.10167 -0.00008 -0.00067 -0.00027 -0.00094 2.10073 A68 2.09791 0.00011 -0.00056 0.00025 -0.00030 2.09761 A69 2.09795 -0.00009 -0.00081 -0.00002 -0.00083 2.09711 A70 2.08733 -0.00002 0.00138 -0.00024 0.00114 2.08847 A71 2.11380 0.00006 0.00010 -0.00028 -0.00018 2.11362 A72 2.08416 0.00024 -0.00048 -0.00114 -0.00169 2.08248 A73 2.08520 -0.00030 0.00037 0.00142 0.00173 2.08692 D1 -0.91855 -0.00034 0.00617 -0.00263 0.00357 -0.91498 D2 1.16933 -0.00053 0.00715 -0.00370 0.00347 1.17279 D3 -3.04398 0.00011 0.00634 -0.00705 -0.00072 -3.04470 D4 1.13799 0.00010 0.02021 -0.00019 0.01998 1.15797 D5 -3.05732 -0.00008 0.02119 -0.00127 0.01988 -3.03744 D6 -0.98744 0.00055 0.02037 -0.00462 0.01569 -0.97175 D7 -3.08059 0.00007 0.01469 0.00448 0.01918 -3.06141 D8 -0.99272 -0.00011 0.01567 0.00340 0.01908 -0.97363 D9 1.07716 0.00053 0.01486 0.00005 0.01490 1.09206 D10 1.02686 0.00002 -0.01061 -0.00074 -0.01136 1.01549 D11 3.10578 0.00009 -0.00805 -0.00120 -0.00924 3.09654 D12 -1.14221 0.00005 -0.00827 -0.00158 -0.00983 -1.15204 D13 -1.04717 0.00015 -0.01385 -0.00107 -0.01501 -1.06218 D14 1.03175 0.00022 -0.01130 -0.00154 -0.01289 1.01887 D15 3.06695 0.00018 -0.01151 -0.00191 -0.01347 3.05348 D16 -3.08598 -0.00040 -0.01860 -0.00663 -0.02524 -3.11122 D17 -1.00705 -0.00033 -0.01605 -0.00709 -0.02312 -1.03017 D18 1.02814 -0.00037 -0.01626 -0.00746 -0.02370 1.00444 D19 0.88903 0.00020 0.00065 0.00416 0.00479 0.89382 D20 -1.21153 0.00029 -0.00189 0.00441 0.00252 -1.20901 D21 3.03156 -0.00001 -0.00674 -0.00026 -0.00700 3.02456 D22 -1.21230 0.00058 -0.00258 -0.00043 -0.00303 -1.21532 D23 2.97033 0.00067 -0.00513 -0.00018 -0.00530 2.96503 D24 0.93024 0.00037 -0.00997 -0.00485 -0.01482 0.91541 D25 3.05810 -0.00073 -0.01538 0.01327 -0.00214 3.05596 D26 0.95754 -0.00064 -0.01793 0.01352 -0.00441 0.95313 D27 -1.08255 -0.00095 -0.02278 0.00885 -0.01394 -1.09649 D28 -2.38962 -0.00055 -0.05172 -0.07736 -0.12909 -2.51871 D29 0.79038 -0.00043 -0.03417 -0.07609 -0.11024 0.68013 D30 -0.32291 -0.00049 -0.05066 -0.07553 -0.12621 -0.44912 D31 2.85709 -0.00037 -0.03311 -0.07426 -0.10736 2.74973 D32 1.73720 0.00000 -0.03672 -0.08334 -0.12008 1.61712 D33 -1.36599 0.00012 -0.01916 -0.08208 -0.10123 -1.46722 D34 0.15329 -0.00049 -0.06124 -0.07616 -0.13745 0.01584 D35 -3.01798 -0.00048 -0.04905 -0.06037 -0.10946 -3.12744 D36 -1.95045 -0.00024 -0.05547 -0.08168 -0.13710 -2.08754 D37 1.16147 -0.00023 -0.04328 -0.06589 -0.10911 1.05236 D38 2.27523 -0.00072 -0.06303 -0.07175 -0.13481 2.14042 D39 -0.89604 -0.00071 -0.05084 -0.05596 -0.10682 -1.00286 D40 -0.95988 -0.00001 -0.00725 -0.00358 -0.01081 -0.97069 D41 1.20551 -0.00012 -0.00982 -0.00270 -0.01251 1.19300 D42 -3.04138 -0.00010 -0.00859 -0.00369 -0.01226 -3.05364 D43 1.12369 0.00003 -0.00076 -0.00519 -0.00594 1.11775 D44 -2.99410 -0.00008 -0.00333 -0.00431 -0.00764 -3.00174 D45 -0.95781 -0.00007 -0.00210 -0.00529 -0.00739 -0.96520 D46 -3.11140 0.00027 -0.00035 -0.00115 -0.00151 -3.11290 D47 -0.94601 0.00017 -0.00292 -0.00027 -0.00321 -0.94922 D48 1.09029 0.00018 -0.00169 -0.00125 -0.00296 1.08733 D49 1.02165 -0.00013 0.00209 0.00081 0.00289 1.02453 D50 -3.07588 -0.00010 -0.00039 0.00164 0.00125 -3.07464 D51 -1.12426 0.00004 0.00422 0.00085 0.00507 -1.11919 D52 1.06140 0.00008 0.00174 0.00168 0.00343 1.06482 D53 3.11077 0.00007 0.00366 0.00208 0.00573 3.11650 D54 -0.98676 0.00010 0.00118 0.00291 0.00409 -0.98268 D55 -1.05461 0.00015 0.00823 0.00105 0.00928 -1.04534 D56 -3.14092 0.00003 0.00514 0.00078 0.00591 -3.13501 D57 1.10082 -0.00018 0.00371 -0.00049 0.00321 1.10403 D58 3.04520 0.00009 0.00975 0.00056 0.01031 3.05551 D59 0.95889 -0.00003 0.00666 0.00029 0.00694 0.96583 D60 -1.08255 -0.00025 0.00523 -0.00098 0.00424 -1.07831 D61 1.02664 -0.00002 -0.00070 -0.00181 -0.00249 1.02415 D62 3.09485 0.00007 0.00052 -0.00110 -0.00057 3.09428 D63 -1.07879 0.00001 -0.00022 -0.00187 -0.00207 -1.08086 D64 -3.07829 -0.00010 -0.00263 -0.00194 -0.00459 -3.08288 D65 -1.01008 0.00000 -0.00141 -0.00123 -0.00266 -1.01274 D66 1.09946 -0.00007 -0.00215 -0.00200 -0.00417 1.09529 D67 3.05535 0.00037 -0.01995 0.00987 -0.01003 3.04531 D68 -0.04824 0.00043 -0.00266 0.01117 0.00846 -0.03978 D69 -1.63196 0.00043 0.01970 0.02282 0.04252 -1.58944 D70 0.51224 0.00024 0.01981 0.02096 0.04079 0.55303 D71 2.55195 0.00044 0.01962 0.02238 0.04199 2.59394 D72 1.10786 0.00017 -0.00650 0.00410 -0.00241 1.10545 D73 -3.08553 -0.00001 -0.00636 0.00139 -0.00497 -3.09049 D74 -0.99172 -0.00001 -0.00880 0.00208 -0.00672 -0.99845 D75 -1.00458 0.00000 -0.01046 0.00457 -0.00588 -1.01046 D76 1.08522 -0.00018 -0.01032 0.00187 -0.00844 1.07679 D77 -3.10416 -0.00019 -0.01276 0.00255 -0.01020 -3.11435 D78 3.13128 0.00027 -0.00224 0.00264 0.00039 3.13166 D79 -1.06211 0.00009 -0.00210 -0.00007 -0.00218 -1.06428 D80 1.03170 0.00008 -0.00454 0.00062 -0.00393 1.02777 D81 3.10788 0.00009 0.01066 0.00765 0.01820 3.12608 D82 -0.03523 0.00000 0.00831 0.00757 0.01580 -0.01943 D83 -0.00418 0.00002 -0.00166 -0.00800 -0.00966 -0.01384 D84 3.13589 -0.00007 -0.00400 -0.00809 -0.01205 3.12384 D85 -3.11277 0.00005 -0.00914 -0.00590 -0.01514 -3.12791 D86 0.03555 -0.00002 0.00187 -0.00396 -0.00219 0.03337 D87 0.00066 0.00002 0.00225 0.00916 0.01142 0.01208 D88 -3.13420 -0.00005 0.01327 0.01110 0.02437 -3.10983 D89 0.00418 -0.00005 -0.00097 0.00205 0.00106 0.00524 D90 -3.13910 -0.00005 0.00102 0.00095 0.00197 -3.13712 D91 -3.13592 0.00004 0.00133 0.00213 0.00343 -3.13250 D92 0.00399 0.00004 0.00332 0.00103 0.00433 0.00832 D93 -0.00054 0.00003 0.00303 0.00299 0.00604 0.00549 D94 3.13773 0.00007 0.00502 0.00075 0.00577 -3.13968 D95 -3.14044 0.00003 0.00103 0.00410 0.00512 -3.13532 D96 -0.00217 0.00007 0.00301 0.00185 0.00486 0.00270 D97 -0.00295 0.00001 -0.00244 -0.00186 -0.00430 -0.00725 D98 3.13743 0.00005 -0.00159 -0.00275 -0.00435 3.13307 D99 -3.14123 -0.00002 -0.00443 0.00038 -0.00404 3.13792 D100 -0.00085 0.00001 -0.00357 -0.00050 -0.00409 -0.00494 D101 0.00291 -0.00004 -0.00022 -0.00432 -0.00456 -0.00165 D102 3.13776 0.00003 -0.01123 -0.00627 -0.01755 3.12021 D103 -3.13748 -0.00008 -0.00106 -0.00344 -0.00450 3.14120 D104 -0.00262 -0.00001 -0.01208 -0.00539 -0.01750 -0.02012 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.426584 0.001800 NO RMS Displacement 0.091910 0.001200 NO Predicted change in Energy=-3.596218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162180 0.034115 -0.019727 2 6 0 0.088723 0.069591 1.523805 3 6 0 1.542040 0.137031 2.059341 4 6 0 2.361645 1.254153 1.405725 5 7 0 2.369539 1.132393 -0.052879 6 6 0 1.010171 1.175506 -0.586342 7 1 0 1.065363 1.074381 -1.677193 8 1 0 0.518451 2.150171 -0.382540 9 6 0 3.220319 2.139209 -0.667622 10 1 0 4.243675 2.038906 -0.288834 11 1 0 3.243214 1.991675 -1.753273 12 1 0 2.884388 3.177004 -0.470157 13 1 0 1.970209 2.238004 1.729300 14 1 0 3.398080 1.190559 1.759274 15 1 0 2.019172 -0.827559 1.852182 16 1 0 1.539137 0.283613 3.142420 17 6 0 -0.693768 1.303901 2.017221 18 8 0 -0.431116 1.931909 3.022867 19 8 0 -1.760255 1.566279 1.229863 20 6 0 -2.649037 2.626516 1.654858 21 6 0 -3.766495 2.070603 2.524617 22 1 0 -3.360555 1.639577 3.444722 23 1 0 -4.461185 2.873639 2.796706 24 1 0 -4.325846 1.294242 1.992864 25 1 0 -2.067612 3.382837 2.186585 26 1 0 -3.036609 3.052622 0.725676 27 6 0 -0.646358 -1.146892 2.126909 28 6 0 -1.172754 -2.183630 1.347617 29 6 0 -1.814317 -3.273788 1.943089 30 6 0 -1.947061 -3.344694 3.328557 31 6 0 -1.437799 -2.310839 4.117929 32 6 0 -0.796689 -1.225852 3.523169 33 1 0 -0.422097 -0.417760 4.145012 34 1 0 -1.540701 -2.348088 5.199491 35 1 0 -2.444552 -4.193859 3.789550 36 1 0 -2.210880 -4.068080 1.315683 37 1 0 -1.092334 -2.152302 0.267047 38 1 0 0.630879 -0.910361 -0.318571 39 1 0 -0.840120 0.067960 -0.455753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545686 0.000000 3 C 2.497424 1.550315 0.000000 4 C 2.891030 2.565796 1.531969 0.000000 5 N 2.465715 2.969445 2.477292 1.463699 0.000000 6 C 1.530659 2.554376 2.891531 2.408526 1.460932 7 H 2.155247 3.494255 3.881692 3.349186 2.083899 8 H 2.176295 2.854406 3.326146 2.719946 2.138008 9 C 3.768740 4.346558 3.776462 2.412346 1.454446 10 H 4.555240 4.942418 4.053380 2.651302 2.095191 11 H 4.041038 4.938062 4.568339 3.361602 2.095951 12 H 4.182231 4.631160 4.176325 2.736703 2.149331 13 H 3.344427 2.878234 2.169410 1.107197 2.134948 14 H 3.869530 3.501980 2.155191 1.096922 2.084509 15 H 2.773977 2.153914 1.095903 2.156418 2.755618 16 H 3.457953 2.183901 1.092957 2.152807 3.408802 17 C 2.548365 1.542489 2.522339 3.116400 3.701159 18 O 3.634694 2.446558 2.836073 3.297578 4.235931 19 O 2.757673 2.396914 3.692686 4.137440 4.346135 20 C 4.174652 3.748382 4.891448 5.201191 5.507711 21 C 5.104455 4.457396 5.668838 6.282724 6.721209 22 H 5.195150 4.248799 5.311531 6.086841 6.732342 23 H 6.113158 5.494054 6.638632 7.149026 7.603346 24 H 5.077482 4.605237 5.981274 6.713336 7.002817 25 H 4.588435 4.008324 4.856031 4.975878 5.456007 26 H 4.460859 4.393539 5.589575 5.730454 5.789634 27 C 2.580031 1.543991 2.538131 3.915764 4.363743 28 C 2.927469 2.588315 3.641720 4.930894 5.050271 29 C 4.324512 3.869825 4.786683 6.183015 6.395543 30 C 5.203485 4.365648 5.089906 6.588750 7.078945 31 C 5.017862 3.837472 4.371418 5.873755 6.614175 32 C 3.880601 2.541571 3.077320 4.539722 5.326767 33 H 4.229731 2.714622 2.918159 4.248318 5.274324 34 H 5.984558 4.691574 5.053677 6.526647 7.415600 35 H 6.259505 5.452347 6.135401 7.646110 8.143015 36 H 4.923691 4.738334 5.685103 7.017283 7.063860 37 H 2.537018 2.812675 3.923428 4.983021 4.782901 38 H 1.095911 2.156058 2.753490 3.264027 2.695622 39 H 1.093558 2.186641 3.464845 3.888889 3.405472 6 7 8 9 10 6 C 0.000000 7 H 1.096918 0.000000 8 H 1.110539 1.769905 0.000000 9 C 2.412485 2.607092 2.716889 0.000000 10 H 3.359988 3.599933 3.728063 1.095810 0.000000 11 H 2.648460 2.364371 3.054237 1.095869 1.774186 12 H 2.744482 3.030975 2.580644 1.108539 1.782078 13 H 2.722641 3.711733 2.564213 2.705138 3.046499 14 H 3.347275 4.155042 3.714901 2.611773 2.372650 15 H 3.313119 4.121119 4.014103 4.073559 4.212955 16 H 3.870264 4.906980 4.117182 4.559170 4.708406 17 C 3.114231 4.098282 2.818599 4.819357 5.498770 18 O 3.959273 5.006532 3.542049 5.195735 5.729964 19 O 3.335650 4.083755 2.851890 5.360487 6.211038 20 C 4.529703 5.225749 3.796166 6.330934 7.185590 21 C 5.770252 6.480318 5.178673 7.681841 8.489956 22 H 5.963898 6.792806 5.473146 7.776176 8.480756 23 H 6.653150 7.334564 5.952125 8.458514 9.273183 24 H 5.927856 6.525549 5.462817 8.045916 8.899290 25 H 4.694058 5.483912 3.848063 6.136393 6.911309 26 H 4.649880 5.149115 3.831581 6.474932 7.420201 27 C 3.936922 4.726017 4.304038 5.793018 6.316451 28 C 4.448501 4.977277 4.963412 6.484383 7.060134 29 C 5.845680 6.348667 6.345841 7.839892 8.360949 30 C 6.671122 7.325330 7.074216 8.529036 8.966264 31 C 6.346442 7.163028 6.631874 8.025116 8.403511 32 C 5.091105 5.983484 5.327447 6.709898 7.113037 33 H 5.193804 6.191696 5.289388 6.554901 6.889385 34 H 7.238683 8.111329 7.458788 8.787842 9.100904 35 H 7.740389 8.364158 8.150610 9.595046 10.010643 36 H 6.441123 6.792347 6.999990 8.483034 9.029454 37 H 4.027792 4.341337 4.639813 6.155457 6.807953 38 H 2.136915 2.444143 3.063265 4.015833 4.663835 39 H 2.160391 2.477028 2.487304 4.563127 5.455041 11 12 13 14 15 11 H 0.000000 12 H 1.783296 0.000000 13 H 3.716118 2.560285 0.000000 14 H 3.606072 3.029885 1.771117 0.000000 15 H 4.737686 4.709393 3.068415 2.445981 0.000000 16 H 5.457945 4.819971 2.449974 2.488235 1.769138 17 C 5.494496 4.743286 2.837643 4.101537 3.454041 18 O 6.026258 4.974339 2.744699 4.099880 3.871573 19 O 5.840784 5.201655 3.823220 5.199026 4.516836 20 C 6.836446 5.952943 4.636153 6.216149 5.810486 21 C 8.212344 7.377469 5.793991 7.258882 6.505802 22 H 8.411473 7.529228 5.631859 6.980079 6.128980 23 H 8.990992 8.044991 6.550284 8.104140 7.522368 24 H 8.474115 7.848487 6.371849 7.728153 6.691867 25 H 6.757417 5.623429 4.221819 5.904445 5.877165 26 H 6.834250 6.041829 5.170986 6.777967 6.471919 27 C 6.327336 6.156866 4.296747 4.685757 2.698611 28 C 6.822717 6.964274 5.438267 5.696240 3.504555 29 C 8.183325 8.337524 6.689409 6.865368 4.548400 30 C 9.013367 8.961343 7.004937 7.183433 4.924089 31 C 8.654162 8.357527 6.165390 6.419406 4.391398 32 C 7.383369 6.991575 4.782467 5.152326 3.298471 33 H 7.350486 6.719744 4.314148 4.782488 3.374136 34 H 9.490011 9.069342 6.738023 6.982026 5.117537 35 H 10.066499 10.043522 8.068680 8.200630 5.916942 36 H 8.711272 9.035609 7.577551 7.701331 5.355572 37 H 6.328603 6.690238 5.549066 5.793555 3.734845 38 H 4.159865 4.669886 3.987453 4.048297 2.578058 39 H 4.696579 4.851632 4.169113 4.912119 3.782072 16 17 18 19 20 16 H 0.000000 17 C 2.700541 0.000000 18 O 2.571589 1.214373 0.000000 19 O 4.023568 1.351359 2.261672 0.000000 20 C 5.024225 2.388241 2.696869 1.447292 0.000000 21 C 5.632473 3.207326 3.375240 2.440437 1.521260 22 H 5.092839 3.043385 2.974060 2.733484 2.164237 23 H 6.544587 4.155130 4.144811 3.385146 2.156100 24 H 6.061426 3.632173 4.078780 2.690433 2.168153 25 H 4.850510 2.497621 2.341512 2.075974 1.092160 26 H 5.869030 3.196095 3.649887 2.022992 1.093233 27 C 2.802498 2.453704 3.213733 3.067043 4.297925 28 C 4.082030 3.583389 4.504903 3.797479 5.040964 29 C 5.033802 4.713424 5.493491 4.892634 5.966022 30 C 5.035160 4.989968 5.498552 5.343882 6.240944 31 C 4.067548 4.246516 4.495940 4.845301 5.649007 32 C 2.807052 2.945865 3.217981 3.739480 4.665031 33 H 2.311613 2.750529 2.603888 3.771627 4.519706 34 H 4.543435 4.917435 4.928210 5.579285 6.208020 35 H 6.027961 6.035873 6.493594 6.340304 7.149562 36 H 6.028004 5.626008 6.487057 5.653002 6.717487 37 H 4.596314 3.894522 4.971170 3.898843 5.214061 38 H 3.772131 3.480455 4.513484 3.774774 5.211695 39 H 4.319053 2.768496 3.967668 2.435757 3.777971 21 22 23 24 25 21 C 0.000000 22 H 1.094150 0.000000 23 H 1.096126 1.776013 0.000000 24 H 1.094702 1.777340 1.777350 0.000000 25 H 2.173115 2.508698 2.522048 3.082106 0.000000 26 H 2.175612 3.081372 2.520044 2.521864 1.783888 27 C 4.499522 4.107055 5.582669 4.417662 4.747838 28 C 5.119700 4.878651 6.204000 4.738558 5.700018 29 C 5.719413 5.365343 6.747253 5.213171 6.665892 30 C 5.769064 5.182124 6.728398 5.381675 6.824830 31 C 5.211382 4.444770 6.145348 5.084616 6.045221 32 C 4.547908 3.845809 5.546360 4.598658 4.964043 33 H 4.472430 3.654801 5.381957 4.775138 4.581232 34 H 5.624406 4.721499 6.447405 5.595182 6.496056 35 H 6.526184 5.914976 7.416338 6.073434 7.753574 36 H 6.447084 6.199347 7.446124 5.803978 7.503011 37 H 5.484586 5.442498 6.558080 5.031173 5.939155 38 H 6.025510 6.049471 7.067724 5.896789 5.655901 39 H 4.632155 4.902680 5.618046 4.432807 4.413287 26 27 28 29 30 26 H 0.000000 27 C 5.031170 0.000000 28 C 5.592772 1.399720 0.000000 29 C 6.557404 2.433435 1.398082 0.000000 30 C 6.991978 2.822431 2.423168 1.393618 0.000000 31 C 6.544485 2.438301 2.785868 2.408104 1.396893 32 C 5.581089 1.406548 2.406615 2.779616 2.418826 33 H 5.529112 2.157467 3.392227 3.865700 3.399861 34 H 7.170804 3.418111 3.872902 3.396460 2.158412 35 H 7.889825 3.909205 3.409036 2.157115 1.086781 36 H 7.192658 3.411621 2.151715 1.087106 2.155122 37 H 5.575103 2.160748 1.084011 2.141987 3.394879 38 H 5.499650 2.769053 2.765952 4.084100 5.086580 39 H 3.889543 2.860691 2.903867 4.227384 5.214645 31 32 33 34 35 31 C 0.000000 32 C 1.393541 0.000000 33 H 2.148519 1.086287 0.000000 34 H 1.087085 2.150122 2.467665 0.000000 35 H 2.160359 3.405213 4.298326 2.492338 0.000000 36 H 3.396783 3.866677 4.952745 4.300172 2.488059 37 H 3.869596 3.398242 4.300752 4.956649 4.290044 38 H 5.091493 4.110530 4.612481 6.101789 6.092314 39 H 5.189842 4.184215 4.645180 6.189498 6.225744 36 37 38 39 36 H 0.000000 37 H 2.453770 0.000000 38 H 4.551656 2.203367 0.000000 39 H 4.703593 2.348534 1.771939 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.007099 -0.598960 -1.297263 2 6 0 0.245394 -0.396831 0.032435 3 6 0 1.003451 -1.186939 1.129957 4 6 0 2.500433 -0.863195 1.164076 5 7 0 3.128650 -1.086063 -0.139031 6 6 0 2.495650 -0.266168 -1.169276 7 1 0 2.992760 -0.470884 -2.125416 8 1 0 2.625655 0.818574 -0.969952 9 6 0 4.565116 -0.864937 -0.083518 10 1 0 5.013760 -1.537484 0.656210 11 1 0 5.011631 -1.086013 -1.059571 12 1 0 4.838543 0.173769 0.190684 13 1 0 2.646017 0.177533 1.512755 14 1 0 2.990770 -1.516954 1.895792 15 1 0 0.871015 -2.255118 0.923901 16 1 0 0.571010 -0.979044 2.111960 17 6 0 0.191262 1.094229 0.423692 18 8 0 0.248257 1.512317 1.562400 19 8 0 0.000165 1.886478 -0.654267 20 6 0 -0.192049 3.299736 -0.408480 21 6 0 -1.670937 3.617855 -0.247475 22 1 0 -2.081702 3.107611 0.628931 23 1 0 -1.807295 4.697248 -0.114019 24 1 0 -2.236360 3.303996 -1.130742 25 1 0 0.376741 3.584331 0.479381 26 1 0 0.232524 3.794123 -1.286248 27 6 0 -1.227677 -0.854667 -0.033559 28 6 0 -1.802103 -1.414357 -1.180729 29 6 0 -3.136798 -1.830542 -1.184442 30 6 0 -3.923904 -1.689166 -0.043106 31 6 0 -3.367389 -1.120432 1.104998 32 6 0 -2.036287 -0.707980 1.107935 33 1 0 -1.619319 -0.248698 1.999685 34 1 0 -3.971025 -0.996260 2.000519 35 1 0 -4.960693 -2.014960 -0.047543 36 1 0 -3.557971 -2.266003 -2.087098 37 1 0 -1.217381 -1.529368 -2.086242 38 1 0 0.924015 -1.653833 -1.582497 39 1 0 0.561809 0.003614 -2.093812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5561180 0.3260151 0.2523291 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.6397550080 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.51D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.016963 0.001199 0.013458 Ang= -2.49 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) = -789.452114574 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.000223708 -0.000768196 0.000070969 2 6 -0.000168850 0.000638339 -0.001528241 3 6 0.000305851 -0.000254049 0.000391538 4 6 0.000131729 -0.000514329 -0.000491747 5 7 -0.000080923 0.000244307 0.000298616 6 6 0.000189972 0.000076382 0.000122274 7 1 -0.000020272 0.000060386 0.000026030 8 1 0.000072563 -0.000082963 0.000045483 9 6 0.000017788 -0.000152642 0.000056609 10 1 -0.000004406 0.000004153 -0.000019621 11 1 0.000018263 0.000011686 -0.000013152 12 1 -0.000014985 0.000028027 -0.000038068 13 1 -0.000146182 0.000357334 0.000126455 14 1 -0.000041738 0.000182494 0.000069666 15 1 0.000000886 -0.000045281 -0.000080595 16 1 0.000028740 0.000037208 -0.000097814 17 6 -0.001480173 -0.000996975 0.000014701 18 8 0.000429087 0.000400737 -0.000228930 19 8 0.000884604 0.000364247 -0.000398604 20 6 -0.000595361 0.000298348 0.000585270 21 6 0.000053595 0.000143300 -0.000000757 22 1 0.000024030 0.000247216 0.000033036 23 1 -0.000047427 -0.000048891 0.000092510 24 1 0.000062813 0.000022422 -0.000027768 25 1 0.000067386 -0.000064652 -0.000038135 26 1 0.000002988 -0.000271898 -0.000019642 27 6 0.000386273 0.000848544 0.002136737 28 6 -0.000295025 -0.000231890 -0.000029361 29 6 0.000356143 0.000256164 -0.000085226 30 6 0.000093703 0.000136823 0.000115037 31 6 0.000058468 -0.000242089 -0.000359766 32 6 -0.000219038 -0.000204356 -0.000564107 33 1 -0.000171107 -0.000496230 0.000083335 34 1 0.000031890 0.000063530 -0.000066071 35 1 -0.000059690 0.000056185 -0.000005861 36 1 0.000000099 0.000073484 -0.000007396 37 1 0.000131935 -0.000097919 -0.000186693 38 1 -0.000012001 -0.000076302 -0.000033374 39 1 0.000232079 -0.000002652 0.000052665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136737 RMS 0.000383597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262622 RMS 0.000294643 Search for a local minimum. Step number 14 out of a maximum of 227 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 13 14 DE= -3.20D-04 DEPred=-3.60D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 4.9366D-01 1.3009D+00 Trust test= 8.90D-01 RLast= 4.34D-01 DXMaxT set to 4.94D-01 ITU= 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00276 0.00311 0.00361 0.00528 0.00551 Eigenvalues --- 0.00885 0.00947 0.01084 0.01924 0.02080 Eigenvalues --- 0.02121 0.02222 0.02778 0.02807 0.02835 Eigenvalues --- 0.02860 0.02866 0.02874 0.02879 0.02906 Eigenvalues --- 0.03744 0.04051 0.04257 0.04598 0.04955 Eigenvalues --- 0.04991 0.05013 0.05338 0.05468 0.05506 Eigenvalues --- 0.05653 0.05813 0.05832 0.06727 0.07137 Eigenvalues --- 0.07209 0.07553 0.08015 0.08182 0.08265 Eigenvalues --- 0.08911 0.09281 0.09490 0.09808 0.11719 Eigenvalues --- 0.12239 0.13070 0.13801 0.15296 0.15504 Eigenvalues --- 0.15929 0.15977 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16047 0.16078 Eigenvalues --- 0.16310 0.18031 0.19450 0.21349 0.21987 Eigenvalues --- 0.22020 0.23304 0.23957 0.25042 0.25497 Eigenvalues --- 0.26890 0.27176 0.27440 0.28464 0.28870 Eigenvalues --- 0.29065 0.29868 0.30931 0.31713 0.31823 Eigenvalues --- 0.31874 0.31910 0.31957 0.31979 0.32068 Eigenvalues --- 0.32072 0.32102 0.32124 0.32133 0.32134 Eigenvalues --- 0.32189 0.32255 0.32551 0.32627 0.33217 Eigenvalues --- 0.33246 0.33581 0.34045 0.34382 0.35759 Eigenvalues --- 0.36249 0.37422 0.39782 0.50342 0.50673 Eigenvalues --- 0.51421 0.55990 0.56576 0.56963 0.59246 Eigenvalues --- 0.98955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.06909696D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89233 0.10767 Iteration 1 RMS(Cart)= 0.05007045 RMS(Int)= 0.00147759 Iteration 2 RMS(Cart)= 0.00255763 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92092 -0.00021 -0.00034 0.00173 0.00139 2.92231 R2 2.89253 0.00020 0.00050 -0.00094 -0.00044 2.89209 R3 2.07097 0.00007 0.00001 -0.00012 -0.00011 2.07086 R4 2.06653 -0.00023 0.00007 -0.00077 -0.00069 2.06583 R5 2.92967 0.00034 0.00015 0.00097 0.00112 2.93079 R6 2.91488 0.00039 -0.00039 0.00227 0.00189 2.91677 R7 2.91772 0.00013 -0.00072 0.00274 0.00202 2.91974 R8 2.89500 -0.00004 0.00006 -0.00011 -0.00005 2.89495 R9 2.07096 0.00006 0.00011 -0.00021 -0.00010 2.07086 R10 2.06539 -0.00009 0.00019 -0.00053 -0.00035 2.06504 R11 2.76599 -0.00034 -0.00016 -0.00050 -0.00067 2.76532 R12 2.09230 0.00040 0.00001 0.00110 0.00111 2.09341 R13 2.07288 -0.00003 0.00002 -0.00007 -0.00005 2.07283 R14 2.76076 -0.00008 -0.00013 0.00024 0.00010 2.76087 R15 2.74851 -0.00006 -0.00015 0.00025 0.00010 2.74860 R16 2.07287 -0.00003 -0.00004 0.00011 0.00008 2.07295 R17 2.09861 -0.00009 0.00005 -0.00045 -0.00040 2.09822 R18 2.07078 -0.00001 0.00003 -0.00006 -0.00003 2.07075 R19 2.07089 0.00001 0.00004 0.00001 0.00004 2.07093 R20 2.09484 0.00003 0.00001 0.00011 0.00012 2.09496 R21 2.29483 0.00011 0.00014 -0.00055 -0.00041 2.29442 R22 2.55370 -0.00039 -0.00048 0.00099 0.00051 2.55421 R23 2.73499 0.00070 0.00031 -0.00020 0.00012 2.73511 R24 2.87477 -0.00014 -0.00020 0.00033 0.00013 2.87490 R25 2.06388 -0.00002 -0.00005 0.00039 0.00034 2.06422 R26 2.06591 -0.00009 -0.00001 -0.00017 -0.00017 2.06574 R27 2.06764 -0.00006 0.00009 -0.00041 -0.00032 2.06732 R28 2.07138 0.00002 -0.00002 0.00024 0.00022 2.07160 R29 2.06869 -0.00004 0.00003 -0.00011 -0.00008 2.06861 R30 2.64509 0.00027 -0.00010 0.00148 0.00137 2.64646 R31 2.65799 -0.00049 -0.00049 0.00020 -0.00029 2.65770 R32 2.64199 -0.00056 -0.00025 -0.00064 -0.00089 2.64110 R33 2.04848 0.00020 0.00020 0.00003 0.00023 2.04871 R34 2.63356 -0.00026 0.00008 -0.00052 -0.00044 2.63311 R35 2.05433 -0.00005 -0.00001 0.00007 0.00006 2.05440 R36 2.63975 -0.00037 -0.00026 -0.00016 -0.00042 2.63933 R37 2.05372 -0.00002 0.00000 0.00014 0.00014 2.05386 R38 2.63341 -0.00010 0.00003 0.00003 0.00005 2.63347 R39 2.05429 -0.00007 0.00000 -0.00005 -0.00005 2.05424 R40 2.05279 -0.00038 0.00030 -0.00185 -0.00155 2.05124 A1 1.95938 -0.00034 -0.00038 -0.00051 -0.00089 1.95849 A2 1.88853 0.00010 0.00070 -0.00079 -0.00009 1.88844 A3 1.93253 0.00013 0.00075 -0.00206 -0.00130 1.93123 A4 1.88049 0.00012 -0.00161 0.00477 0.00315 1.88364 A5 1.91463 0.00007 0.00108 -0.00251 -0.00143 1.91319 A6 1.88592 -0.00007 -0.00064 0.00141 0.00077 1.88669 A7 1.87696 0.00010 -0.00004 -0.00088 -0.00093 1.87603 A8 1.94111 0.00029 -0.00090 0.00582 0.00493 1.94604 A9 1.97644 -0.00037 0.00108 -0.00681 -0.00575 1.97069 A10 1.90736 -0.00029 0.00046 -0.00347 -0.00301 1.90435 A11 1.92372 -0.00003 -0.00089 -0.00081 -0.00171 1.92201 A12 1.83796 0.00030 0.00028 0.00619 0.00648 1.84444 A13 1.96695 -0.00012 0.00054 -0.00264 -0.00209 1.96485 A14 1.88026 0.00006 -0.00062 0.00228 0.00166 1.88192 A15 1.92374 0.00002 0.00015 -0.00062 -0.00048 1.92326 A16 1.90525 0.00005 -0.00013 -0.00040 -0.00053 1.90473 A17 1.90331 -0.00001 0.00060 -0.00084 -0.00024 1.90307 A18 1.88233 0.00001 -0.00062 0.00248 0.00186 1.88420 A19 1.94700 -0.00001 -0.00015 -0.00044 -0.00060 1.94640 A20 1.91149 -0.00003 0.00020 -0.00061 -0.00040 1.91109 A21 1.90256 0.00007 -0.00020 0.00186 0.00166 1.90422 A22 1.94664 0.00004 0.00011 -0.00046 -0.00035 1.94629 A23 1.88733 0.00000 0.00005 0.00086 0.00091 1.88824 A24 1.86645 -0.00006 -0.00002 -0.00115 -0.00117 1.86528 A25 1.93522 0.00001 0.00016 -0.00100 -0.00084 1.93438 A26 1.94632 0.00000 -0.00005 0.00066 0.00061 1.94694 A27 1.94929 0.00002 0.00007 0.00004 0.00012 1.94940 A28 1.93726 0.00024 -0.00044 0.00234 0.00189 1.93915 A29 1.90420 -0.00007 -0.00013 0.00082 0.00068 1.90488 A30 1.91901 -0.00004 0.00079 -0.00307 -0.00228 1.91673 A31 1.88977 -0.00005 0.00010 -0.00006 0.00004 1.88981 A32 1.95076 -0.00012 -0.00007 -0.00069 -0.00076 1.95000 A33 1.86052 0.00003 -0.00026 0.00069 0.00043 1.86095 A34 1.91432 0.00001 0.00009 -0.00011 -0.00002 1.91431 A35 1.91532 0.00002 0.00014 -0.00039 -0.00025 1.91507 A36 1.97741 0.00002 -0.00004 0.00022 0.00018 1.97759 A37 1.88663 -0.00002 -0.00028 0.00057 0.00029 1.88692 A38 1.88296 0.00000 0.00000 0.00020 0.00021 1.88317 A39 1.88477 -0.00003 0.00007 -0.00046 -0.00039 1.88437 A40 2.17609 -0.00074 -0.00004 -0.00231 -0.00235 2.17374 A41 1.94910 0.00141 -0.00027 0.00646 0.00620 1.95529 A42 2.15649 -0.00064 0.00040 -0.00392 -0.00353 2.15296 A43 2.04405 -0.00064 -0.00002 -0.00271 -0.00273 2.04132 A44 1.92974 0.00059 -0.00061 0.00617 0.00556 1.93529 A45 1.90006 -0.00017 -0.00029 0.00043 0.00014 1.90019 A46 1.82725 -0.00036 -0.00006 -0.00265 -0.00271 1.82454 A47 1.94524 -0.00026 0.00062 -0.00358 -0.00296 1.94228 A48 1.94761 0.00005 0.00025 -0.00063 -0.00038 1.94723 A49 1.90988 0.00013 0.00003 0.00039 0.00042 1.91030 A50 1.93074 -0.00013 0.00014 -0.00080 -0.00066 1.93008 A51 1.91744 0.00017 0.00066 -0.00147 -0.00082 1.91662 A52 1.93561 -0.00006 -0.00022 0.00057 0.00035 1.93595 A53 1.89125 -0.00010 -0.00019 -0.00111 -0.00130 1.88995 A54 1.89513 0.00013 -0.00033 0.00249 0.00216 1.89729 A55 1.89264 -0.00001 -0.00008 0.00035 0.00028 1.89291 A56 2.14735 -0.00200 0.00031 -0.01106 -0.01074 2.13661 A57 2.07473 0.00226 -0.00042 0.01297 0.01256 2.08729 A58 2.06111 -0.00026 0.00007 -0.00191 -0.00183 2.05928 A59 2.10946 0.00023 -0.00005 0.00178 0.00173 2.11119 A60 2.10096 -0.00008 0.00021 -0.00078 -0.00058 2.10038 A61 2.07276 -0.00015 -0.00016 -0.00099 -0.00115 2.07161 A62 2.10228 -0.00003 0.00006 -0.00054 -0.00048 2.10180 A63 2.08439 -0.00003 0.00001 -0.00012 -0.00011 2.08427 A64 2.09652 0.00006 -0.00007 0.00066 0.00059 2.09711 A65 2.08220 -0.00013 -0.00013 -0.00047 -0.00060 2.08161 A66 2.10025 0.00007 0.00003 0.00036 0.00039 2.10063 A67 2.10073 0.00007 0.00010 0.00011 0.00021 2.10094 A68 2.09761 0.00024 0.00003 0.00105 0.00108 2.09869 A69 2.09711 -0.00006 0.00009 -0.00041 -0.00032 2.09679 A70 2.08847 -0.00018 -0.00012 -0.00064 -0.00076 2.08771 A71 2.11362 -0.00004 0.00002 0.00010 0.00012 2.11374 A72 2.08248 0.00039 0.00018 0.00271 0.00290 2.08538 A73 2.08692 -0.00035 -0.00019 -0.00281 -0.00299 2.08394 D1 -0.91498 -0.00005 -0.00038 -0.00061 -0.00100 -0.91598 D2 1.17279 -0.00018 -0.00037 -0.00200 -0.00238 1.17042 D3 -3.04470 0.00015 0.00008 0.00540 0.00546 -3.03924 D4 1.15797 -0.00004 -0.00215 0.00446 0.00231 1.16028 D5 -3.03744 -0.00017 -0.00214 0.00307 0.00093 -3.03651 D6 -0.97175 0.00016 -0.00169 0.01047 0.00877 -0.96298 D7 -3.06141 0.00001 -0.00207 0.00451 0.00245 -3.05896 D8 -0.97363 -0.00012 -0.00205 0.00312 0.00107 -0.97256 D9 1.09206 0.00021 -0.00160 0.01052 0.00891 1.10097 D10 1.01549 -0.00001 0.00122 -0.00312 -0.00190 1.01359 D11 3.09654 0.00004 0.00100 -0.00125 -0.00025 3.09628 D12 -1.15204 0.00001 0.00106 -0.00169 -0.00063 -1.15267 D13 -1.06218 -0.00001 0.00162 -0.00492 -0.00330 -1.06548 D14 1.01887 0.00004 0.00139 -0.00305 -0.00166 1.01721 D15 3.05348 0.00001 0.00145 -0.00349 -0.00204 3.05144 D16 -3.11122 -0.00004 0.00272 -0.00795 -0.00524 -3.11645 D17 -1.03017 0.00001 0.00249 -0.00608 -0.00359 -1.03377 D18 1.00444 -0.00001 0.00255 -0.00652 -0.00397 1.00047 D19 0.89382 0.00026 -0.00052 0.00551 0.00499 0.89882 D20 -1.20901 0.00024 -0.00027 0.00609 0.00583 -1.20319 D21 3.02456 0.00019 0.00075 0.00213 0.00289 3.02745 D22 -1.21532 0.00002 0.00033 0.00102 0.00134 -1.21398 D23 2.96503 0.00000 0.00057 0.00160 0.00217 2.96720 D24 0.91541 -0.00006 0.00160 -0.00236 -0.00076 0.91465 D25 3.05596 -0.00015 0.00023 -0.00400 -0.00378 3.05219 D26 0.95313 -0.00018 0.00047 -0.00342 -0.00295 0.95018 D27 -1.09649 -0.00023 0.00150 -0.00738 -0.00588 -1.10237 D28 -2.51871 0.00034 0.01390 0.02743 0.04134 -2.47737 D29 0.68013 -0.00010 0.01187 0.02322 0.03510 0.71524 D30 -0.44912 0.00046 0.01359 0.02770 0.04129 -0.40783 D31 2.74973 0.00001 0.01156 0.02349 0.03505 2.78478 D32 1.61712 0.00044 0.01293 0.02840 0.04131 1.65843 D33 -1.46722 0.00000 0.01090 0.02419 0.03507 -1.43215 D34 0.01584 -0.00011 0.01480 -0.01388 0.00094 0.01677 D35 -3.12744 -0.00020 0.01179 -0.01286 -0.00106 -3.12850 D36 -2.08754 0.00004 0.01476 -0.00753 0.00722 -2.08032 D37 1.05236 -0.00005 0.01175 -0.00652 0.00522 1.05758 D38 2.14042 0.00023 0.01451 -0.00651 0.00800 2.14842 D39 -1.00286 0.00014 0.01150 -0.00549 0.00600 -0.99686 D40 -0.97069 -0.00007 0.00116 -0.00708 -0.00592 -0.97660 D41 1.19300 -0.00005 0.00135 -0.00841 -0.00706 1.18594 D42 -3.05364 -0.00011 0.00132 -0.00907 -0.00775 -3.06139 D43 1.11775 -0.00004 0.00064 -0.00616 -0.00552 1.11223 D44 -3.00174 -0.00003 0.00082 -0.00749 -0.00667 -3.00841 D45 -0.96520 -0.00008 0.00080 -0.00815 -0.00736 -0.97256 D46 -3.11290 -0.00001 0.00016 -0.00388 -0.00372 -3.11662 D47 -0.94922 0.00001 0.00035 -0.00521 -0.00487 -0.95408 D48 1.08733 -0.00005 0.00032 -0.00588 -0.00556 1.08177 D49 1.02453 -0.00004 -0.00031 0.00222 0.00191 1.02645 D50 -3.07464 -0.00001 -0.00013 0.00202 0.00189 -3.07275 D51 -1.11919 -0.00002 -0.00055 0.00366 0.00312 -1.11607 D52 1.06482 0.00001 -0.00037 0.00346 0.00309 1.06792 D53 3.11650 0.00004 -0.00062 0.00480 0.00418 3.12068 D54 -0.98268 0.00007 -0.00044 0.00460 0.00416 -0.97852 D55 -1.04534 -0.00003 -0.00100 0.00246 0.00146 -1.04388 D56 -3.13501 -0.00007 -0.00064 0.00009 -0.00054 -3.13556 D57 1.10403 0.00000 -0.00035 -0.00031 -0.00066 1.10338 D58 3.05551 -0.00005 -0.00111 0.00231 0.00120 3.05671 D59 0.96583 -0.00009 -0.00075 -0.00005 -0.00080 0.96503 D60 -1.07831 -0.00002 -0.00046 -0.00046 -0.00091 -1.07922 D61 1.02415 -0.00001 0.00027 -0.00177 -0.00150 1.02265 D62 3.09428 -0.00002 0.00006 -0.00137 -0.00131 3.09297 D63 -1.08086 -0.00004 0.00022 -0.00210 -0.00187 -1.08274 D64 -3.08288 0.00001 0.00049 -0.00255 -0.00205 -3.08493 D65 -1.01274 0.00001 0.00029 -0.00215 -0.00187 -1.01461 D66 1.09529 -0.00001 0.00045 -0.00288 -0.00243 1.09287 D67 3.04531 0.00047 0.00108 0.01813 0.01921 3.06452 D68 -0.03978 0.00004 -0.00091 0.01392 0.01302 -0.02677 D69 -1.58944 0.00047 -0.00458 0.05195 0.04737 -1.54207 D70 0.55303 0.00041 -0.00439 0.05175 0.04736 0.60039 D71 2.59394 0.00030 -0.00452 0.05104 0.04652 2.64046 D72 1.10545 0.00011 0.00026 0.01616 0.01642 1.12187 D73 -3.09049 0.00001 0.00053 0.01334 0.01387 -3.07662 D74 -0.99845 0.00007 0.00072 0.01319 0.01391 -0.98454 D75 -1.01046 0.00009 0.00063 0.01380 0.01444 -0.99602 D76 1.07679 -0.00001 0.00091 0.01099 0.01190 1.08868 D77 -3.11435 0.00005 0.00110 0.01083 0.01193 -3.10242 D78 3.13166 0.00007 -0.00004 0.01634 0.01630 -3.13522 D79 -1.06428 -0.00003 0.00023 0.01352 0.01376 -1.05052 D80 1.02777 0.00003 0.00042 0.01337 0.01379 1.04156 D81 3.12608 -0.00007 -0.00196 0.00120 -0.00074 3.12534 D82 -0.01943 0.00001 -0.00170 0.00360 0.00192 -0.01751 D83 -0.01384 0.00001 0.00104 0.00018 0.00121 -0.01262 D84 3.12384 0.00010 0.00130 0.00258 0.00387 3.12771 D85 -3.12791 0.00008 0.00163 -0.00029 0.00136 -3.12655 D86 0.03337 0.00002 0.00024 -0.00062 -0.00037 0.03300 D87 0.01208 -0.00001 -0.00123 0.00067 -0.00056 0.01152 D88 -3.10983 -0.00007 -0.00262 0.00034 -0.00229 -3.11212 D89 0.00524 0.00002 -0.00011 -0.00017 -0.00028 0.00496 D90 -3.13712 -0.00001 -0.00021 -0.00065 -0.00086 -3.13799 D91 -3.13250 -0.00007 -0.00037 -0.00254 -0.00290 -3.13540 D92 0.00832 -0.00010 -0.00047 -0.00301 -0.00348 0.00484 D93 0.00549 -0.00005 -0.00065 -0.00066 -0.00131 0.00418 D94 -3.13968 -0.00005 -0.00062 0.00027 -0.00035 -3.14003 D95 -3.13532 -0.00002 -0.00055 -0.00018 -0.00073 -3.13605 D96 0.00270 -0.00002 -0.00052 0.00075 0.00023 0.00293 D97 -0.00725 0.00005 0.00046 0.00150 0.00196 -0.00529 D98 3.13307 0.00003 0.00047 0.00127 0.00174 3.13481 D99 3.13792 0.00005 0.00043 0.00057 0.00100 3.13892 D100 -0.00494 0.00003 0.00044 0.00033 0.00077 -0.00417 D101 -0.00165 -0.00002 0.00049 -0.00154 -0.00104 -0.00269 D102 3.12021 0.00004 0.00189 -0.00115 0.00075 3.12096 D103 3.14120 0.00000 0.00048 -0.00130 -0.00082 3.14039 D104 -0.02012 0.00007 0.00188 -0.00091 0.00097 -0.01915 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.337368 0.001800 NO RMS Displacement 0.051214 0.001200 NO Predicted change in Energy=-1.112436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173018 0.014939 -0.023346 2 6 0 0.080633 0.071320 1.519282 3 6 0 1.528110 0.152520 2.070222 4 6 0 2.345585 1.269400 1.413590 5 7 0 2.374597 1.128310 -0.042650 6 6 0 1.021916 1.153273 -0.594115 7 1 0 1.092057 1.038680 -1.682814 8 1 0 0.520385 2.126383 -0.408774 9 6 0 3.225490 2.133519 -0.659979 10 1 0 4.244062 2.047835 -0.265095 11 1 0 3.265053 1.970167 -1.742904 12 1 0 2.877710 3.171201 -0.483154 13 1 0 1.938601 2.253607 1.718371 14 1 0 3.377509 1.223484 1.782652 15 1 0 2.015038 -0.810036 1.877153 16 1 0 1.511926 0.311036 3.151317 17 6 0 -0.710816 1.308595 1.993744 18 8 0 -0.432958 1.969477 2.973644 19 8 0 -1.797392 1.541103 1.224203 20 6 0 -2.672542 2.618962 1.633067 21 6 0 -3.729508 2.119677 2.606710 22 1 0 -3.264699 1.771838 3.533937 23 1 0 -4.421716 2.933247 2.853090 24 1 0 -4.303964 1.295797 2.171391 25 1 0 -2.069671 3.414864 2.076110 26 1 0 -3.120526 2.976766 0.702345 27 6 0 -0.650303 -1.148662 2.123098 28 6 0 -1.147905 -2.192411 1.333015 29 6 0 -1.787539 -3.291349 1.913119 30 6 0 -1.947754 -3.365875 3.295253 31 6 0 -1.466365 -2.327279 4.095424 32 6 0 -0.827603 -1.232757 3.515732 33 1 0 -0.475970 -0.424195 4.148836 34 1 0 -1.589366 -2.367861 5.174738 35 1 0 -2.444046 -4.221663 3.745336 36 1 0 -2.161301 -4.089165 1.276202 37 1 0 -1.043638 -2.160475 0.254380 38 1 0 0.647133 -0.932506 -0.303435 39 1 0 -0.824197 0.040929 -0.470510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546420 0.000000 3 C 2.497644 1.550909 0.000000 4 C 2.891108 2.564483 1.531943 0.000000 5 N 2.467168 2.969702 2.476476 1.463346 0.000000 6 C 1.530428 2.554033 2.890749 2.407585 1.460987 7 H 2.155578 3.494594 3.880811 3.348475 2.084006 8 H 2.174263 2.852029 3.325217 2.717864 2.137358 9 C 3.769784 4.346490 3.776169 2.412597 1.454497 10 H 4.556809 4.942141 4.052446 2.651068 2.095211 11 H 4.042336 4.938422 4.567356 3.361540 2.095829 12 H 4.181958 4.630621 4.177748 2.738182 2.149551 13 H 3.341032 2.872987 2.169532 1.107786 2.134849 14 H 3.871818 3.502319 2.156371 1.096897 2.084854 15 H 2.772276 2.155640 1.095851 2.155970 2.751747 16 H 3.458154 2.183941 1.092775 2.152474 3.407867 17 C 2.554087 1.543488 2.520942 3.111222 3.701240 18 O 3.628963 2.445801 2.821931 3.262542 4.205705 19 O 2.787126 2.402980 3.701739 4.156194 4.379590 20 C 4.197839 3.752785 4.890799 5.201066 5.523014 21 C 5.155272 4.460430 5.639155 6.249261 6.727705 22 H 5.249653 4.259324 5.266467 6.018605 6.708783 23 H 6.156459 5.499165 6.614057 7.115961 7.604800 24 H 5.147896 4.598835 5.943939 6.692642 7.037983 25 H 4.582233 4.014119 4.856640 4.953426 5.428535 26 H 4.488483 4.399593 5.608678 5.770558 5.845356 27 C 2.576634 1.545062 2.537982 3.914814 4.361775 28 C 2.908083 2.582340 3.633626 4.918852 5.032660 29 C 4.304093 3.866874 4.783141 6.175166 6.378228 30 C 5.190440 4.368379 5.095236 6.592358 7.072624 31 C 5.013763 3.844865 4.383803 5.887214 6.619497 32 C 3.883691 2.551729 3.091582 4.555097 5.337678 33 H 4.245130 2.733111 2.944414 4.279136 5.301373 34 H 5.983628 4.701155 5.070405 6.546735 7.426800 35 H 6.245061 5.455184 6.141459 7.650450 8.135747 36 H 4.897094 4.732334 5.677509 7.003221 7.038166 37 H 2.507949 2.800870 3.906548 4.959299 4.752754 38 H 1.095850 2.156592 2.754569 3.268226 2.701685 39 H 1.093192 2.186072 3.464263 3.886707 3.405546 6 7 8 9 10 6 C 0.000000 7 H 1.096958 0.000000 8 H 1.110328 1.770052 0.000000 9 C 2.412667 2.606991 2.716753 0.000000 10 H 3.360167 3.600480 3.727275 1.095794 0.000000 11 H 2.649282 2.364992 3.055733 1.095891 1.774377 12 H 2.743778 3.029090 2.579565 1.108603 1.782251 13 H 2.720043 3.709547 2.559740 2.706853 3.048217 14 H 3.347054 4.155346 3.712241 2.611077 2.371442 15 H 3.308782 4.116188 4.010238 4.070228 4.210131 16 H 3.870107 4.906585 4.117388 4.558917 4.706687 17 C 3.118252 4.103692 2.820767 4.818429 5.495421 18 O 3.938496 4.987450 3.517704 5.158912 5.689472 19 O 3.377156 4.129418 2.895040 5.397263 6.242912 20 C 4.556051 5.259712 3.821850 6.346692 7.195041 21 C 5.809926 6.543399 5.211025 7.683974 8.475272 22 H 5.983185 6.836179 5.477001 7.735781 8.419639 23 H 6.684658 7.386847 5.976216 8.453460 9.252175 24 H 6.002777 6.636117 5.533667 8.087714 8.920245 25 H 4.669347 5.456399 3.813558 6.096455 6.871189 26 H 4.708053 5.214501 3.900510 6.545145 7.485721 27 C 3.934268 4.722843 4.301954 5.791373 6.314734 28 C 4.428945 4.955059 4.946616 6.466242 7.043220 29 C 5.825283 6.322338 6.330049 7.821796 8.344562 30 C 6.660992 7.309015 7.069401 8.523477 8.962305 31 C 6.348036 7.159835 6.638531 8.032813 8.412177 32 C 5.099481 5.989107 5.338787 6.722793 7.125919 33 H 5.218012 6.213442 5.316953 6.585394 6.918990 34 H 7.245471 8.112988 7.471606 8.802795 9.116964 35 H 7.728756 8.345062 8.145071 9.588472 10.006046 36 H 6.412028 6.755361 6.975932 8.455065 9.003724 37 H 3.995921 4.306798 4.611193 6.123717 6.777869 38 H 2.139026 2.446674 3.063326 4.021885 4.671381 39 H 2.158870 2.477341 2.482102 4.562324 5.455008 11 12 13 14 15 11 H 0.000000 12 H 1.783112 0.000000 13 H 3.717558 2.563321 0.000000 14 H 3.605514 3.029402 1.770802 0.000000 15 H 4.732534 4.708025 3.068707 2.449584 0.000000 16 H 5.457066 4.822373 2.451319 2.487208 1.770147 17 C 5.496158 4.741502 2.826356 4.094656 3.454341 18 O 5.993423 4.934989 2.698283 4.061358 3.862728 19 O 5.883550 5.237257 3.835297 5.214628 4.526458 20 C 6.860988 5.965623 4.626381 6.210704 5.813004 21 C 8.238045 7.369416 5.738862 7.210542 6.489629 22 H 8.397741 7.471575 5.531972 6.891054 6.106278 23 H 9.007614 8.029244 6.496393 8.055869 7.509755 24 H 8.547894 7.882905 6.331843 7.691643 6.667150 25 H 6.717983 5.575462 4.188405 5.878778 5.879984 26 H 6.911448 6.117357 5.210570 6.816562 6.487994 27 C 6.324799 6.156349 4.294375 4.686816 2.697999 28 C 6.801657 6.947833 5.426057 5.687696 3.494461 29 C 8.159580 8.322933 6.683456 6.861374 4.540683 30 C 9.001651 8.960738 7.012053 7.190869 4.924128 31 C 8.656814 8.370642 6.182935 6.435833 4.398058 32 C 7.393363 7.008229 4.799701 5.169106 3.308208 33 H 7.378403 6.754952 4.348326 4.812793 3.393308 34 H 9.499350 9.091079 6.763948 7.005274 5.127633 35 H 10.052530 10.042692 8.077457 8.209279 5.917157 36 H 8.676164 9.011097 7.565412 7.691498 5.343747 37 H 6.294138 6.659407 5.524594 5.773503 3.716528 38 H 4.165463 4.674204 3.988346 4.056477 2.577038 39 H 4.697117 4.847976 4.161753 4.912179 3.781126 16 17 18 19 20 16 H 0.000000 17 C 2.697347 0.000000 18 O 2.562141 1.214156 0.000000 19 O 4.022240 1.351629 2.259586 0.000000 20 C 5.014117 2.386528 2.689742 1.447355 0.000000 21 C 5.571392 3.185291 3.320307 2.445229 1.521329 22 H 5.009639 3.018130 2.893397 2.746107 2.163695 23 H 6.494077 4.141104 4.105311 3.387981 2.155653 24 H 5.979513 3.597559 4.010254 2.690770 2.168431 25 H 4.859799 2.507915 2.360835 2.076261 1.092337 26 H 5.879046 3.202687 3.660116 2.020927 1.093141 27 C 2.804137 2.461404 3.239361 3.059194 4.304018 28 C 4.080217 3.589520 4.530356 3.791148 5.056072 29 C 5.039522 4.724968 5.534970 4.881321 5.982761 30 C 5.050720 5.007456 5.555540 5.328254 6.253515 31 C 4.089286 4.267024 4.559434 4.828859 5.655384 32 C 2.826569 2.964551 3.271683 3.726379 4.667330 33 H 2.342507 2.775273 2.666945 3.763248 4.518277 34 H 4.570420 4.940335 4.999460 5.561476 6.211691 35 H 6.045489 6.054413 6.555166 6.323271 7.162963 36 H 6.030789 5.635121 6.525000 5.642256 6.737038 37 H 4.586013 3.894947 4.982352 3.900050 5.234227 38 H 3.772211 3.484766 4.508587 3.798437 5.232897 39 H 4.318339 2.773514 3.966682 2.463673 3.806267 21 22 23 24 25 21 C 0.000000 22 H 1.093979 0.000000 23 H 1.096244 1.775137 0.000000 24 H 1.094660 1.778544 1.777588 0.000000 25 H 2.171199 2.500577 2.523444 3.080842 0.000000 26 H 2.175331 3.080673 2.514098 2.526712 1.784224 27 C 4.516351 4.165916 5.605214 4.396243 4.779392 28 C 5.184696 5.004013 6.269038 4.778198 5.730914 29 C 5.790640 5.517691 6.824077 5.238417 6.714124 30 C 5.808616 5.309182 6.781957 5.342844 6.890544 31 C 5.207063 4.511324 6.160408 4.988041 6.116684 32 C 4.526167 3.868768 5.541871 4.503990 5.021517 33 H 4.408509 3.602454 5.340439 4.639203 4.644831 34 H 5.595800 4.757739 6.443136 5.459994 6.578153 35 H 6.569739 6.053116 7.476631 6.031498 7.825792 36 H 6.540584 6.377007 7.543893 5.864315 7.547099 37 H 5.573783 5.581371 6.641589 5.123522 5.954482 38 H 6.077809 6.110756 7.113433 5.966864 5.651804 39 H 4.715009 4.998770 5.688055 4.545670 4.406803 26 27 28 29 30 26 H 0.000000 27 C 5.013950 0.000000 28 C 5.568605 1.400447 0.000000 29 C 6.521663 2.434852 1.397611 0.000000 30 C 6.951809 2.823714 2.422220 1.393383 0.000000 31 C 6.510156 2.438271 2.783974 2.407289 1.396671 32 C 5.558123 1.406392 2.405781 2.779864 2.419409 33 H 5.517111 2.158439 3.392187 3.865128 3.398269 34 H 7.135250 3.417718 3.870983 3.395624 2.157994 35 H 7.844412 3.910564 3.408393 2.157199 1.086856 36 H 7.153796 3.412756 2.151249 1.087139 2.155300 37 H 5.559261 2.161154 1.084133 2.140952 3.393718 38 H 5.521708 2.760095 2.736329 4.050294 5.060166 39 H 3.907410 2.858700 2.888823 4.208775 5.200929 31 32 33 34 35 31 C 0.000000 32 C 1.393570 0.000000 33 H 2.146034 1.085467 0.000000 34 H 1.087058 2.149662 2.463730 0.000000 35 H 2.160350 3.405755 4.296149 2.492037 0.000000 36 H 3.396349 3.866951 4.952209 4.299835 2.488800 37 H 3.867834 3.397609 4.301593 4.954872 4.289104 38 H 5.075651 4.105002 4.619790 6.088724 6.063539 39 H 5.183488 4.184784 4.655745 6.185191 6.210231 36 37 38 39 36 H 0.000000 37 H 2.452169 0.000000 38 H 4.510771 2.162817 0.000000 39 H 4.679373 2.328047 1.772090 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.001219 -0.645419 -1.286141 2 6 0 0.242615 -0.391262 0.037241 3 6 0 0.998290 -1.148100 1.160394 4 6 0 2.495828 -0.825984 1.182066 5 7 0 3.122643 -1.100095 -0.111514 6 6 0 2.491516 -0.316815 -1.171058 7 1 0 2.987362 -0.558259 -2.119297 8 1 0 2.625334 0.773778 -1.011282 9 6 0 4.560035 -0.882491 -0.065526 10 1 0 5.006592 -1.527166 0.699814 11 1 0 5.004744 -1.143371 -1.032558 12 1 0 4.837842 0.165221 0.167116 13 1 0 2.642885 0.228065 1.489549 14 1 0 2.986310 -1.449899 1.939259 15 1 0 0.864387 -2.222290 0.989880 16 1 0 0.567333 -0.905369 2.134824 17 6 0 0.196908 1.112232 0.383323 18 8 0 0.298450 1.563763 1.505813 19 8 0 -0.034052 1.876696 -0.707159 20 6 0 -0.196127 3.298381 -0.489484 21 6 0 -1.650173 3.640600 -0.201249 22 1 0 -1.976249 3.176985 0.734446 23 1 0 -1.764292 4.726636 -0.105058 24 1 0 -2.301090 3.294058 -1.010258 25 1 0 0.454149 3.606399 0.332384 26 1 0 0.148577 3.759338 -1.418814 27 6 0 -1.231049 -0.852446 -0.016037 28 6 0 -1.788763 -1.454515 -1.150815 29 6 0 -3.120741 -1.877697 -1.159029 30 6 0 -3.923906 -1.701891 -0.034069 31 6 0 -3.384772 -1.093076 1.101435 32 6 0 -2.056101 -0.672813 1.108667 33 1 0 -1.656675 -0.183830 1.991613 34 1 0 -4.000464 -0.943151 1.984691 35 1 0 -4.959168 -2.032705 -0.041144 36 1 0 -3.527033 -2.345181 -2.052481 37 1 0 -1.190892 -1.599865 -2.043434 38 1 0 0.908514 -1.708591 -1.535054 39 1 0 0.559484 -0.066028 -2.101153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5526880 0.3268826 0.2515996 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.0309717977 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008671 -0.000458 0.000767 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) = -789.452194536 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000249824 0.000413404 0.000689557 2 6 -0.000083649 -0.000423115 -0.000280720 3 6 0.000133499 0.000175651 0.000153119 4 6 0.000065290 0.000213633 -0.000075016 5 7 -0.000192107 0.000048692 0.000072285 6 6 0.000437971 0.000165155 -0.000028374 7 1 -0.000078183 0.000059438 0.000053105 8 1 -0.000002675 0.000163966 -0.000043015 9 6 -0.000124042 -0.000162211 0.000016850 10 1 -0.000014392 -0.000008171 -0.000028805 11 1 0.000054537 0.000015687 -0.000008130 12 1 0.000017703 -0.000008808 -0.000013171 13 1 0.000122161 -0.000124831 0.000043390 14 1 0.000004295 -0.000030440 -0.000001196 15 1 -0.000138113 -0.000092018 -0.000036712 16 1 0.000023391 -0.000080294 0.000034910 17 6 -0.001443208 -0.000901875 -0.000391121 18 8 0.000312220 0.000366754 0.000586146 19 8 0.001713978 -0.000629052 -0.000842536 20 6 -0.000714006 0.000313444 0.000652724 21 6 0.000104073 0.000156795 0.000164980 22 1 -0.000000561 0.000066755 -0.000128176 23 1 -0.000035984 -0.000071709 0.000003031 24 1 0.000001474 0.000043209 -0.000063106 25 1 0.000139231 -0.000023166 -0.000170290 26 1 0.000064624 -0.000270517 -0.000004697 27 6 -0.000237991 0.000228415 0.000542052 28 6 -0.000277912 -0.000434758 0.000155206 29 6 0.000224482 0.000182540 -0.000173474 30 6 0.000091780 0.000026129 0.000319636 31 6 -0.000054333 -0.000299255 -0.000214920 32 6 0.000039392 0.000313936 -0.001185101 33 1 0.000309441 0.000336785 0.000221910 34 1 0.000013770 0.000093178 -0.000046952 35 1 -0.000017228 0.000106315 -0.000002161 36 1 0.000013283 0.000049288 0.000042105 37 1 -0.000188692 -0.000194666 0.000210135 38 1 0.000121450 0.000265665 -0.000061339 39 1 -0.000155144 -0.000049948 -0.000162128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713978 RMS 0.000340374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989984 RMS 0.000307824 Search for a local minimum. Step number 15 out of a maximum of 227 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 DE= -8.00D-05 DEPred=-1.11D-04 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.3023D-01 4.1873D-01 Trust test= 7.19D-01 RLast= 1.40D-01 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00280 0.00309 0.00340 0.00540 0.00554 Eigenvalues --- 0.00775 0.00945 0.01053 0.01920 0.02024 Eigenvalues --- 0.02144 0.02228 0.02767 0.02802 0.02838 Eigenvalues --- 0.02860 0.02867 0.02874 0.02879 0.02902 Eigenvalues --- 0.03752 0.04147 0.04296 0.04567 0.04955 Eigenvalues --- 0.04981 0.05076 0.05345 0.05463 0.05495 Eigenvalues --- 0.05658 0.05814 0.05822 0.06731 0.07137 Eigenvalues --- 0.07239 0.07557 0.07992 0.08172 0.08247 Eigenvalues --- 0.08931 0.09288 0.09458 0.09729 0.11787 Eigenvalues --- 0.12273 0.13481 0.13775 0.15412 0.15564 Eigenvalues --- 0.15899 0.15952 0.15994 0.15997 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16045 0.16055 Eigenvalues --- 0.16375 0.18102 0.19685 0.21092 0.22001 Eigenvalues --- 0.22019 0.23657 0.24874 0.25341 0.26836 Eigenvalues --- 0.27014 0.27400 0.27700 0.28484 0.28815 Eigenvalues --- 0.29082 0.30404 0.31593 0.31760 0.31846 Eigenvalues --- 0.31874 0.31911 0.31957 0.31990 0.32069 Eigenvalues --- 0.32090 0.32120 0.32127 0.32134 0.32142 Eigenvalues --- 0.32182 0.32405 0.32553 0.32974 0.33217 Eigenvalues --- 0.33244 0.33483 0.34088 0.35538 0.36220 Eigenvalues --- 0.37220 0.37886 0.40715 0.50400 0.50669 Eigenvalues --- 0.52274 0.56570 0.56934 0.57089 0.59821 Eigenvalues --- 0.99206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.38785773D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72711 0.28676 -0.01386 Iteration 1 RMS(Cart)= 0.00986051 RMS(Int)= 0.00003137 Iteration 2 RMS(Cart)= 0.00006824 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92231 -0.00035 -0.00033 -0.00108 -0.00142 2.92089 R2 2.89209 0.00035 0.00005 0.00081 0.00086 2.89295 R3 2.07086 -0.00016 0.00003 -0.00013 -0.00010 2.07075 R4 2.06583 0.00021 0.00018 0.00013 0.00031 2.06614 R5 2.93079 0.00012 -0.00033 0.00129 0.00097 2.93176 R6 2.91677 -0.00089 -0.00047 -0.00067 -0.00113 2.91564 R7 2.91974 -0.00033 -0.00046 0.00031 -0.00015 2.91959 R8 2.89495 0.00006 0.00001 0.00015 0.00016 2.89511 R9 2.07086 0.00003 0.00001 0.00015 0.00017 2.07102 R10 2.06504 0.00002 0.00007 -0.00014 -0.00007 2.06498 R11 2.76532 -0.00019 0.00020 -0.00042 -0.00022 2.76511 R12 2.09341 -0.00014 -0.00031 0.00020 -0.00011 2.09330 R13 2.07283 0.00001 0.00001 0.00014 0.00015 2.07298 R14 2.76087 -0.00009 -0.00001 -0.00041 -0.00042 2.76044 R15 2.74860 -0.00013 -0.00001 -0.00025 -0.00025 2.74835 R16 2.07295 -0.00007 -0.00002 0.00003 0.00002 2.07297 R17 2.09822 0.00014 0.00010 0.00008 0.00018 2.09840 R18 2.07075 -0.00002 0.00000 0.00001 0.00001 2.07076 R19 2.07093 0.00000 -0.00002 0.00010 0.00008 2.07102 R20 2.09496 -0.00001 -0.00003 0.00003 0.00000 2.09495 R21 2.29442 0.00075 0.00009 0.00036 0.00045 2.29487 R22 2.55421 -0.00090 -0.00008 -0.00090 -0.00098 2.55323 R23 2.73511 0.00056 -0.00007 0.00112 0.00105 2.73616 R24 2.87490 -0.00012 -0.00001 -0.00015 -0.00016 2.87473 R25 2.06422 -0.00001 -0.00008 0.00022 0.00014 2.06436 R26 2.06574 -0.00012 0.00005 -0.00019 -0.00014 2.06560 R27 2.06732 -0.00013 0.00008 -0.00032 -0.00024 2.06708 R28 2.07160 -0.00003 -0.00006 0.00014 0.00008 2.07168 R29 2.06861 -0.00001 0.00002 0.00001 0.00003 2.06863 R30 2.64646 0.00031 -0.00036 0.00063 0.00027 2.64673 R31 2.65770 -0.00107 0.00014 -0.00124 -0.00110 2.65659 R32 2.64110 -0.00024 0.00028 -0.00055 -0.00028 2.64082 R33 2.04871 -0.00023 -0.00009 0.00016 0.00007 2.04879 R34 2.63311 0.00006 0.00011 -0.00004 0.00007 2.63318 R35 2.05440 -0.00006 -0.00002 0.00003 0.00001 2.05441 R36 2.63933 -0.00035 0.00015 -0.00058 -0.00043 2.63889 R37 2.05386 -0.00008 -0.00004 0.00002 -0.00002 2.05384 R38 2.63347 -0.00005 -0.00002 -0.00006 -0.00007 2.63339 R39 2.05424 -0.00006 0.00001 0.00002 0.00004 2.05428 R40 2.05124 0.00048 0.00038 0.00032 0.00070 2.05194 A1 1.95849 0.00016 0.00029 -0.00086 -0.00057 1.95792 A2 1.88844 0.00015 -0.00007 0.00045 0.00039 1.88883 A3 1.93123 -0.00010 0.00026 0.00033 0.00059 1.93182 A4 1.88364 -0.00033 -0.00065 0.00034 -0.00031 1.88333 A5 1.91319 0.00007 0.00025 -0.00035 -0.00010 1.91309 A6 1.88669 0.00004 -0.00013 0.00014 0.00001 1.88670 A7 1.87603 -0.00011 0.00026 0.00006 0.00032 1.87635 A8 1.94604 -0.00056 -0.00123 -0.00187 -0.00310 1.94294 A9 1.97069 0.00101 0.00143 0.00215 0.00358 1.97427 A10 1.90435 0.00060 0.00076 0.00122 0.00198 1.90633 A11 1.92201 -0.00046 0.00058 -0.00146 -0.00088 1.92113 A12 1.84444 -0.00048 -0.00180 -0.00012 -0.00192 1.84252 A13 1.96485 0.00017 0.00050 0.00090 0.00140 1.96625 A14 1.88192 -0.00031 -0.00037 -0.00086 -0.00123 1.88069 A15 1.92326 0.00011 0.00011 0.00028 0.00039 1.92365 A16 1.90473 0.00019 0.00016 -0.00040 -0.00024 1.90449 A17 1.90307 -0.00017 -0.00001 0.00005 0.00004 1.90311 A18 1.88420 0.00002 -0.00043 -0.00001 -0.00044 1.88375 A19 1.94640 0.00001 0.00018 -0.00033 -0.00015 1.94625 A20 1.91109 0.00002 0.00008 -0.00012 -0.00004 1.91105 A21 1.90422 -0.00005 -0.00043 0.00031 -0.00012 1.90410 A22 1.94629 -0.00004 0.00008 0.00021 0.00029 1.94659 A23 1.88824 0.00008 -0.00026 0.00049 0.00023 1.88847 A24 1.86528 -0.00002 0.00032 -0.00056 -0.00024 1.86504 A25 1.93438 0.00004 0.00021 0.00006 0.00027 1.93464 A26 1.94694 0.00002 -0.00016 0.00056 0.00040 1.94734 A27 1.94940 -0.00004 -0.00004 0.00022 0.00018 1.94958 A28 1.93915 -0.00019 -0.00046 -0.00011 -0.00057 1.93858 A29 1.90488 -0.00001 -0.00017 -0.00007 -0.00024 1.90465 A30 1.91673 0.00017 0.00052 0.00028 0.00080 1.91754 A31 1.88981 0.00001 -0.00002 0.00041 0.00039 1.89020 A32 1.95000 0.00010 0.00022 -0.00031 -0.00009 1.94991 A33 1.86095 -0.00007 -0.00008 -0.00020 -0.00029 1.86067 A34 1.91431 -0.00001 -0.00001 -0.00013 -0.00014 1.91417 A35 1.91507 0.00007 0.00005 0.00022 0.00028 1.91534 A36 1.97759 0.00002 -0.00004 0.00011 0.00007 1.97766 A37 1.88692 -0.00005 -0.00004 -0.00020 -0.00024 1.88668 A38 1.88317 -0.00001 -0.00006 0.00008 0.00002 1.88319 A39 1.88437 -0.00002 0.00010 -0.00010 0.00000 1.88437 A40 2.17374 0.00040 0.00065 0.00022 0.00086 2.17460 A41 1.95529 -0.00111 -0.00166 -0.00004 -0.00170 1.95360 A42 2.15296 0.00072 0.00091 0.00001 0.00092 2.15389 A43 2.04132 -0.00033 0.00075 -0.00153 -0.00078 2.04054 A44 1.93529 0.00034 -0.00144 0.00304 0.00160 1.93690 A45 1.90019 -0.00021 0.00000 -0.00081 -0.00081 1.89938 A46 1.82454 -0.00025 0.00075 -0.00209 -0.00134 1.82320 A47 1.94228 0.00003 0.00073 -0.00054 0.00019 1.94247 A48 1.94723 0.00004 0.00007 0.00003 0.00010 1.94732 A49 1.91030 0.00003 -0.00012 0.00026 0.00014 1.91044 A50 1.93008 -0.00008 0.00016 -0.00066 -0.00049 1.92958 A51 1.91662 0.00012 0.00014 0.00062 0.00076 1.91738 A52 1.93595 -0.00009 -0.00007 -0.00041 -0.00048 1.93547 A53 1.88995 0.00000 0.00038 -0.00037 0.00001 1.88996 A54 1.89729 0.00008 -0.00055 0.00098 0.00043 1.89772 A55 1.89291 -0.00003 -0.00007 -0.00015 -0.00022 1.89269 A56 2.13661 0.00193 0.00289 -0.00022 0.00267 2.13928 A57 2.08729 -0.00199 -0.00337 0.00085 -0.00252 2.08477 A58 2.05928 0.00006 0.00049 -0.00064 -0.00015 2.05913 A59 2.11119 -0.00014 -0.00047 0.00039 -0.00008 2.11111 A60 2.10038 0.00032 0.00013 0.00046 0.00059 2.10098 A61 2.07161 -0.00018 0.00033 -0.00085 -0.00051 2.07110 A62 2.10180 0.00002 0.00012 0.00004 0.00017 2.10196 A63 2.08427 -0.00001 0.00003 -0.00014 -0.00011 2.08417 A64 2.09711 -0.00001 -0.00015 0.00009 -0.00006 2.09705 A65 2.08161 -0.00013 0.00018 -0.00054 -0.00036 2.08124 A66 2.10063 0.00010 -0.00011 0.00045 0.00034 2.10097 A67 2.10094 0.00003 -0.00007 0.00010 0.00003 2.10097 A68 2.09869 0.00005 -0.00030 0.00045 0.00015 2.09884 A69 2.09679 0.00006 0.00008 0.00012 0.00020 2.09699 A70 2.08771 -0.00011 0.00022 -0.00057 -0.00035 2.08736 A71 2.11374 0.00015 -0.00003 0.00031 0.00027 2.11401 A72 2.08538 -0.00016 -0.00081 0.00091 0.00009 2.08547 A73 2.08394 0.00002 0.00084 -0.00119 -0.00035 2.08359 D1 -0.91598 0.00007 0.00032 -0.00009 0.00024 -0.91574 D2 1.17042 0.00040 0.00070 0.00035 0.00104 1.17146 D3 -3.03924 0.00008 -0.00150 0.00035 -0.00115 -3.04038 D4 1.16028 -0.00015 -0.00035 0.00011 -0.00024 1.16004 D5 -3.03651 0.00018 0.00002 0.00055 0.00057 -3.03594 D6 -0.96298 -0.00013 -0.00218 0.00055 -0.00162 -0.96460 D7 -3.05896 -0.00007 -0.00040 0.00074 0.00034 -3.05862 D8 -0.97256 0.00027 -0.00003 0.00118 0.00115 -0.97141 D9 1.10097 -0.00005 -0.00222 0.00118 -0.00104 1.09993 D10 1.01359 0.00017 0.00036 0.00194 0.00230 1.01589 D11 3.09628 0.00005 -0.00006 0.00233 0.00227 3.09855 D12 -1.15267 0.00005 0.00004 0.00221 0.00224 -1.15043 D13 -1.06548 0.00010 0.00069 0.00167 0.00236 -1.06312 D14 1.01721 -0.00002 0.00027 0.00206 0.00234 1.01954 D15 3.05144 -0.00001 0.00037 0.00194 0.00231 3.05375 D16 -3.11645 0.00021 0.00108 0.00151 0.00258 -3.11387 D17 -1.03377 0.00009 0.00066 0.00190 0.00256 -1.03121 D18 1.00047 0.00009 0.00076 0.00178 0.00253 1.00300 D19 0.89882 -0.00026 -0.00130 -0.00101 -0.00231 0.89651 D20 -1.20319 -0.00039 -0.00155 -0.00049 -0.00204 -1.20523 D21 3.02745 -0.00029 -0.00089 -0.00012 -0.00101 3.02644 D22 -1.21398 0.00014 -0.00041 0.00050 0.00010 -1.21389 D23 2.96720 0.00000 -0.00067 0.00103 0.00036 2.96756 D24 0.91465 0.00011 0.00000 0.00139 0.00140 0.91604 D25 3.05219 0.00062 0.00100 0.00077 0.00177 3.05396 D26 0.95018 0.00049 0.00074 0.00129 0.00204 0.95222 D27 -1.10237 0.00059 0.00141 0.00166 0.00307 -1.09930 D28 -2.47737 0.00023 -0.01307 -0.00169 -0.01476 -2.49213 D29 0.71524 0.00000 -0.01111 -0.00569 -0.01680 0.69844 D30 -0.40783 0.00013 -0.01302 -0.00198 -0.01499 -0.42282 D31 2.78478 -0.00009 -0.01105 -0.00598 -0.01704 2.76774 D32 1.65843 -0.00036 -0.01294 -0.00314 -0.01608 1.64235 D33 -1.43215 -0.00059 -0.01097 -0.00715 -0.01812 -1.45027 D34 0.01677 0.00018 -0.00216 -0.00044 -0.00260 0.01417 D35 -3.12850 0.00016 -0.00123 -0.00165 -0.00288 -3.13139 D36 -2.08032 -0.00003 -0.00387 -0.00093 -0.00480 -2.08512 D37 1.05758 -0.00005 -0.00294 -0.00214 -0.00508 1.05251 D38 2.14842 -0.00023 -0.00405 -0.00155 -0.00560 2.14282 D39 -0.99686 -0.00026 -0.00312 -0.00277 -0.00588 -1.00274 D40 -0.97660 0.00022 0.00147 0.00196 0.00343 -0.97317 D41 1.18594 0.00018 0.00175 0.00192 0.00368 1.18962 D42 -3.06139 0.00014 0.00195 0.00136 0.00331 -3.05809 D43 1.11223 0.00007 0.00142 0.00118 0.00260 1.11484 D44 -3.00841 0.00003 0.00171 0.00114 0.00285 -3.00556 D45 -0.97256 -0.00001 0.00191 0.00058 0.00248 -0.97008 D46 -3.11662 0.00009 0.00099 0.00096 0.00196 -3.11467 D47 -0.95408 0.00006 0.00128 0.00092 0.00221 -0.95188 D48 1.08177 0.00002 0.00148 0.00036 0.00184 1.08361 D49 1.02645 0.00002 -0.00048 -0.00050 -0.00098 1.02547 D50 -3.07275 0.00002 -0.00050 0.00025 -0.00025 -3.07300 D51 -1.11607 0.00002 -0.00078 -0.00026 -0.00104 -1.11711 D52 1.06792 0.00002 -0.00080 0.00049 -0.00031 1.06761 D53 3.12068 0.00002 -0.00106 0.00000 -0.00106 3.11962 D54 -0.97852 0.00002 -0.00108 0.00075 -0.00033 -0.97885 D55 -1.04388 -0.00011 -0.00027 -0.00184 -0.00211 -1.04599 D56 -3.13556 0.00002 0.00023 -0.00195 -0.00172 -3.13728 D57 1.10338 0.00005 0.00022 -0.00178 -0.00156 1.10182 D58 3.05671 -0.00014 -0.00019 -0.00279 -0.00297 3.05374 D59 0.96503 -0.00001 0.00031 -0.00290 -0.00258 0.96245 D60 -1.07922 0.00001 0.00031 -0.00272 -0.00241 -1.08163 D61 1.02265 -0.00002 0.00038 -0.00101 -0.00063 1.02202 D62 3.09297 -0.00004 0.00035 -0.00120 -0.00085 3.09212 D63 -1.08274 -0.00001 0.00048 -0.00109 -0.00060 -1.08334 D64 -3.08493 0.00003 0.00050 -0.00034 0.00015 -3.08478 D65 -1.01461 0.00000 0.00047 -0.00053 -0.00006 -1.01467 D66 1.09287 0.00003 0.00060 -0.00042 0.00018 1.09305 D67 3.06452 0.00012 -0.00538 0.00645 0.00107 3.06559 D68 -0.02677 -0.00009 -0.00344 0.00250 -0.00094 -0.02771 D69 -1.54207 0.00023 -0.01234 0.02781 0.01548 -1.52659 D70 0.60039 0.00035 -0.01236 0.02858 0.01621 0.61660 D71 2.64046 0.00016 -0.01211 0.02743 0.01532 2.65577 D72 1.12187 0.00001 -0.00451 0.00530 0.00079 1.12266 D73 -3.07662 0.00004 -0.00386 0.00483 0.00098 -3.07564 D74 -0.98454 0.00002 -0.00389 0.00478 0.00090 -0.98364 D75 -0.99602 0.00002 -0.00402 0.00461 0.00059 -0.99543 D76 1.08868 0.00005 -0.00336 0.00414 0.00078 1.08946 D77 -3.10242 0.00003 -0.00340 0.00409 0.00069 -3.10173 D78 -3.13522 -0.00007 -0.00444 0.00464 0.00020 -3.13503 D79 -1.05052 -0.00004 -0.00378 0.00417 0.00038 -1.05014 D80 1.04156 -0.00006 -0.00382 0.00412 0.00030 1.04186 D81 3.12534 -0.00005 0.00045 -0.00126 -0.00081 3.12453 D82 -0.01751 -0.00006 -0.00030 -0.00004 -0.00035 -0.01786 D83 -0.01262 -0.00003 -0.00047 -0.00006 -0.00053 -0.01315 D84 3.12771 -0.00003 -0.00122 0.00115 -0.00007 3.12764 D85 -3.12655 0.00004 -0.00058 0.00116 0.00057 -3.12598 D86 0.03300 -0.00004 0.00007 -0.00054 -0.00048 0.03252 D87 0.01152 0.00002 0.00031 0.00000 0.00031 0.01183 D88 -3.11212 -0.00006 0.00096 -0.00170 -0.00074 -3.11285 D89 0.00496 0.00002 0.00009 0.00044 0.00053 0.00549 D90 -3.13799 -0.00001 0.00026 -0.00031 -0.00005 -3.13804 D91 -3.13540 0.00002 0.00084 -0.00076 0.00007 -3.13532 D92 0.00484 0.00000 0.00101 -0.00151 -0.00050 0.00434 D93 0.00418 -0.00001 0.00044 -0.00073 -0.00029 0.00389 D94 -3.14003 -0.00004 0.00018 -0.00102 -0.00085 -3.14088 D95 -3.13605 0.00002 0.00027 0.00002 0.00029 -3.13576 D96 0.00293 -0.00001 0.00000 -0.00027 -0.00027 0.00266 D97 -0.00529 0.00000 -0.00060 0.00066 0.00007 -0.00522 D98 3.13481 -0.00001 -0.00053 0.00039 -0.00015 3.13466 D99 3.13892 0.00004 -0.00033 0.00095 0.00063 3.13955 D100 -0.00417 0.00003 -0.00027 0.00068 0.00041 -0.00375 D101 -0.00269 -0.00001 0.00022 -0.00030 -0.00008 -0.00277 D102 3.12096 0.00007 -0.00045 0.00141 0.00097 3.12193 D103 3.14039 0.00000 0.00016 -0.00003 0.00013 3.14052 D104 -0.01915 0.00008 -0.00051 0.00169 0.00118 -0.01797 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.036129 0.001800 NO RMS Displacement 0.009854 0.001200 NO Predicted change in Energy=-3.458701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168725 0.018983 -0.022751 2 6 0 0.078894 0.067667 1.519539 3 6 0 1.527503 0.147682 2.069115 4 6 0 2.345667 1.266087 1.415750 5 7 0 2.370123 1.132096 -0.041129 6 6 0 1.016178 1.161424 -0.588667 7 1 0 1.082881 1.053859 -1.678309 8 1 0 0.515847 2.133789 -0.395760 9 6 0 3.221014 2.138314 -0.656498 10 1 0 4.240475 2.049060 -0.264692 11 1 0 3.257676 1.979563 -1.740254 12 1 0 2.875629 3.175875 -0.474360 13 1 0 1.941910 2.249585 1.726837 14 1 0 3.378537 1.215989 1.781841 15 1 0 2.013396 -0.814666 1.871942 16 1 0 1.513032 0.301873 3.150824 17 6 0 -0.714365 1.302025 1.996622 18 8 0 -0.447016 1.953225 2.986176 19 8 0 -1.788772 1.544788 1.214179 20 6 0 -2.666095 2.622244 1.621414 21 6 0 -3.725627 2.124194 2.592764 22 1 0 -3.262908 1.777892 3.521461 23 1 0 -4.419204 2.937469 2.836437 24 1 0 -4.298400 1.299569 2.156605 25 1 0 -2.064037 3.418519 2.065074 26 1 0 -3.111434 2.978855 0.689052 27 6 0 -0.650704 -1.152945 2.123491 28 6 0 -1.155562 -2.195270 1.335884 29 6 0 -1.792378 -3.293785 1.919524 30 6 0 -1.943213 -3.369377 3.302691 31 6 0 -1.454760 -2.332150 4.099953 32 6 0 -0.818544 -1.238116 3.516644 33 1 0 -0.460532 -0.430870 4.148487 34 1 0 -1.570247 -2.372962 5.180108 35 1 0 -2.438045 -4.224472 3.755671 36 1 0 -2.171922 -4.090373 1.284480 37 1 0 -1.059055 -2.163096 0.256497 38 1 0 0.643508 -0.926322 -0.308665 39 1 0 -0.829131 0.046472 -0.468790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545670 0.000000 3 C 2.497748 1.551420 0.000000 4 C 2.891994 2.566173 1.532028 0.000000 5 N 2.466883 2.969583 2.476330 1.463232 0.000000 6 C 1.530885 2.553299 2.890144 2.407527 1.460762 7 H 2.155811 3.493822 3.880984 3.348563 2.084100 8 H 2.175324 2.850992 3.323203 2.717116 2.137170 9 C 3.769571 4.346910 3.776184 2.412722 1.454362 10 H 4.556193 4.942485 4.052421 2.650893 2.094999 11 H 4.041696 4.938243 4.567339 3.361721 2.095943 12 H 4.182971 4.632312 4.178117 2.738734 2.149479 13 H 3.343774 2.876554 2.169535 1.107728 2.134912 14 H 3.871985 3.503582 2.156417 1.096974 2.084983 15 H 2.772660 2.155226 1.095939 2.155933 2.752630 16 H 3.458145 2.184650 1.092738 2.152549 3.407702 17 C 2.550277 1.542890 2.522644 3.114884 3.700726 18 O 3.629610 2.446004 2.828376 3.276808 4.216053 19 O 2.773061 2.400689 3.698716 4.148722 4.363774 20 C 4.185266 3.751161 4.889801 5.196077 5.508910 21 C 5.141868 4.455950 5.637036 6.243582 6.714151 22 H 5.237490 4.254434 5.264497 6.012660 6.696278 23 H 6.143420 5.495714 6.613245 7.111634 7.591753 24 H 5.132709 4.591747 5.939330 6.685329 7.023339 25 H 4.571770 4.014719 4.857730 4.949754 5.415311 26 H 4.475148 4.398059 5.607125 5.765555 5.830194 27 C 2.578999 1.544981 2.537552 3.915463 4.362612 28 C 2.915912 2.584278 3.636741 4.924020 5.039641 29 C 4.311936 3.867946 4.784107 6.178158 6.384277 30 C 5.196136 4.368274 5.092865 6.591097 7.074550 31 C 5.015996 3.843144 4.378099 5.881794 6.616591 32 C 3.883596 2.549293 3.085403 4.549398 5.333221 33 H 4.242353 2.729632 2.934415 4.268755 5.292292 34 H 5.984578 4.698522 5.062408 6.538154 7.421136 35 H 6.251291 5.455065 6.138874 7.648880 8.137996 36 H 4.906556 4.733996 5.680009 7.008388 7.047098 37 H 2.519304 2.804729 3.913510 4.969436 4.765095 38 H 1.095796 2.156185 2.754773 3.267662 2.699974 39 H 1.093354 2.185957 3.464813 3.888226 3.405393 6 7 8 9 10 6 C 0.000000 7 H 1.096968 0.000000 8 H 1.110423 1.769946 0.000000 9 C 2.412513 2.606099 2.717708 0.000000 10 H 3.359904 3.599880 3.727897 1.095801 0.000000 11 H 2.649494 2.364424 3.057627 1.095935 1.774262 12 H 2.743836 3.027604 2.580832 1.108602 1.782267 13 H 2.720778 3.709812 2.559781 2.707171 3.047918 14 H 3.347092 4.155594 3.712048 2.611703 2.371760 15 H 3.309679 4.118437 4.009802 4.070803 4.210227 16 H 3.869042 4.906224 4.114432 4.559102 4.707160 17 C 3.114205 4.098390 2.815803 4.819299 5.497459 18 O 3.943018 4.990678 3.520966 5.172792 5.705253 19 O 3.356332 4.105348 2.872297 5.380489 6.228417 20 C 4.536253 5.234770 3.798991 6.330966 7.182385 21 C 5.790781 6.519925 5.188590 7.669011 8.463421 22 H 5.965213 6.815256 5.454381 7.721819 8.408879 23 H 6.665512 7.362327 5.953799 8.438730 9.241013 24 H 5.983339 6.612498 5.512483 8.072090 8.907122 25 H 4.650220 5.432092 3.789727 6.080924 6.859308 26 H 4.687516 5.186742 3.879191 6.528163 7.471594 27 C 3.935810 4.725355 4.302335 5.792316 6.315053 28 C 4.437087 4.965161 4.953075 6.473326 7.049355 29 C 5.833343 6.333524 6.336166 7.828007 8.349378 30 C 6.665495 7.316599 7.071800 8.525202 8.962348 31 C 6.347736 7.161912 6.636214 8.029429 8.407189 32 C 5.096820 5.987996 5.334534 6.718141 7.120232 33 H 5.211209 6.207906 5.308576 6.575893 6.908377 34 H 7.242945 8.112957 7.466787 8.796236 9.108492 35 H 7.733874 8.353792 8.147843 9.590476 10.006156 36 H 6.422930 6.770154 6.984805 8.464496 9.011737 37 H 4.009155 4.322055 4.622659 6.136340 6.789618 38 H 2.139151 2.447466 3.064011 4.019517 4.668298 39 H 2.159318 2.476602 2.484189 4.562315 5.454624 11 12 13 14 15 11 H 0.000000 12 H 1.783146 0.000000 13 H 3.718181 2.564198 0.000000 14 H 3.605940 3.030596 1.770662 0.000000 15 H 4.733276 4.708821 3.068517 2.448527 0.000000 16 H 5.457203 4.822708 2.450562 2.487936 1.769904 17 C 5.495491 4.743957 2.833099 4.099437 3.454939 18 O 6.005379 4.950773 2.716750 4.077842 3.867346 19 O 5.863816 5.221900 3.831128 5.208784 4.522848 20 C 6.841412 5.950587 4.624251 6.208129 5.811433 21 C 8.219640 7.354581 5.734677 7.207744 6.487901 22 H 8.381189 7.456714 5.525694 6.888454 6.105870 23 H 8.988780 8.014537 6.493702 8.054838 7.509135 24 H 8.528904 7.868240 6.326824 7.686533 6.662567 25 H 6.698637 5.559487 4.186695 5.878177 5.880698 26 H 6.889534 6.102235 5.210098 6.813341 6.484899 27 C 6.325865 6.158127 4.296067 4.686507 2.697247 28 C 6.809444 6.955335 5.431750 5.691539 3.497960 29 C 8.167326 8.329314 6.686627 6.862607 4.542270 30 C 9.005093 8.962570 7.010722 7.187460 4.922230 31 C 8.654821 8.367493 6.177486 6.428350 4.392595 32 C 7.389452 7.004166 4.794536 5.162137 3.302157 33 H 7.369703 6.746058 4.338312 4.801209 3.383826 34 H 9.494458 9.084515 6.754870 6.994230 5.120034 35 H 10.056663 10.044572 8.075493 8.205318 5.915280 36 H 8.687558 9.020512 7.570624 7.694961 5.347173 37 H 6.307361 6.672368 5.535290 5.782482 3.723960 38 H 4.162630 4.673098 3.989423 4.054639 2.577617 39 H 4.696324 4.849582 4.165711 4.913001 3.781606 16 17 18 19 20 16 H 0.000000 17 C 2.700701 0.000000 18 O 2.568241 1.214395 0.000000 19 O 4.024592 1.351111 2.259891 0.000000 20 C 5.018797 2.386003 2.689698 1.447912 0.000000 21 C 5.574570 3.177899 3.306553 2.446960 1.521244 22 H 5.012545 3.007765 2.871675 2.747902 2.163168 23 H 6.498971 4.135915 4.095050 3.389757 2.156163 24 H 5.979684 3.587605 3.993572 2.691939 2.168022 25 H 4.867007 2.511144 2.368601 2.076213 1.092411 26 H 5.883217 3.204285 3.664400 2.020333 1.093068 27 C 2.802439 2.459070 3.230171 3.065911 4.308820 28 C 4.080579 3.586405 4.520565 3.795233 5.056844 29 C 5.036924 4.721178 5.520766 4.889715 5.987625 30 C 5.044479 5.003786 5.537949 5.341793 6.264884 31 C 4.080039 4.263732 4.540978 4.844575 5.670671 32 C 2.818092 2.962032 3.256392 3.739952 4.680569 33 H 2.329635 2.774505 2.652368 3.778573 4.535649 34 H 4.558438 4.936866 4.979044 5.578989 6.230351 35 H 6.038597 6.050412 6.536074 6.337594 7.175276 36 H 6.029424 5.631125 6.511232 5.648609 6.739210 37 H 4.590080 3.892802 4.976931 3.898467 5.229250 38 H 3.772612 3.481910 4.509658 3.787007 5.222164 39 H 4.318861 2.769087 3.964658 2.449132 3.791832 21 22 23 24 25 21 C 0.000000 22 H 1.093852 0.000000 23 H 1.096286 1.775077 0.000000 24 H 1.094674 1.778728 1.777494 0.000000 25 H 2.171317 2.500002 2.524524 3.080700 0.000000 26 H 2.175270 3.080227 2.514605 2.526382 1.784316 27 C 4.518296 4.167461 5.607260 4.395635 4.785311 28 C 5.180998 5.000367 6.264824 4.771259 5.733382 29 C 5.791821 5.518204 6.824183 5.237867 6.719376 30 C 5.818961 5.318255 6.791482 5.353454 6.900857 31 C 5.223739 4.527306 6.176835 5.005225 6.130428 32 C 4.539803 3.882170 5.555443 4.516520 5.034139 33 H 4.428258 3.622858 5.360809 4.657386 4.661505 34 H 5.618222 4.779728 6.466067 5.483783 6.594583 35 H 6.581472 6.063302 7.487549 6.044250 7.836665 36 H 6.538076 6.374235 7.539855 5.859521 7.550127 37 H 5.563237 5.572105 6.630419 5.108211 5.952761 38 H 6.067394 6.102682 7.102929 5.954377 5.642967 39 H 4.698907 4.984294 5.671950 4.527558 4.395015 26 27 28 29 30 26 H 0.000000 27 C 5.018424 0.000000 28 C 5.569147 1.400588 0.000000 29 C 6.526867 2.434794 1.397464 0.000000 30 C 6.963900 2.823767 2.422241 1.393420 0.000000 31 C 6.525764 2.437916 2.783583 2.406865 1.396442 32 C 5.570949 1.405809 2.405294 2.779374 2.419282 33 H 5.533643 2.158279 3.392184 3.865020 3.398314 34 H 7.154495 3.417149 3.870607 3.395389 2.157924 35 H 7.857832 3.910611 3.408488 2.157429 1.086848 36 H 7.156200 3.412701 2.151057 1.087146 2.155300 37 H 5.553290 2.161671 1.084170 2.140533 3.393545 38 H 5.508670 2.764367 2.747985 4.062419 5.069668 39 H 3.892092 2.861880 2.896344 4.217725 5.208960 31 32 33 34 35 31 C 0.000000 32 C 1.393531 0.000000 33 H 2.146092 1.085838 0.000000 34 H 1.087078 2.149429 2.463216 0.000000 35 H 2.160154 3.405619 4.296077 2.492024 0.000000 36 H 3.395962 3.866465 4.952106 4.299701 2.489093 37 H 3.867469 3.397351 4.301909 4.954524 4.288951 38 H 5.080845 4.107043 4.618504 6.092627 6.073927 39 H 5.188705 4.187357 4.656497 6.189746 6.218973 36 37 38 39 36 H 0.000000 37 H 2.451453 0.000000 38 H 4.525038 2.178930 0.000000 39 H 4.689406 2.336898 1.772183 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 0.999041 -0.638023 -1.289126 2 6 0 0.238283 -0.393950 0.034041 3 6 0 0.989770 -1.162134 1.152998 4 6 0 2.488801 -0.847108 1.180799 5 7 0 3.116428 -1.109915 -0.114603 6 6 0 2.490115 -0.313444 -1.166835 7 1 0 2.987549 -0.545349 -2.116634 8 1 0 2.626484 0.775033 -0.994613 9 6 0 4.554591 -0.899306 -0.064599 10 1 0 4.997104 -1.553793 0.694748 11 1 0 4.999703 -1.152503 -1.033535 12 1 0 4.836885 0.144697 0.179054 13 1 0 2.640071 0.202693 1.500326 14 1 0 2.974989 -1.481538 1.932113 15 1 0 0.851578 -2.234338 0.973102 16 1 0 0.557780 -0.926275 2.128617 17 6 0 0.196296 1.107114 0.388375 18 8 0 0.282307 1.552309 1.514944 19 8 0 -0.009633 1.877541 -0.702284 20 6 0 -0.165114 3.299840 -0.480157 21 6 0 -1.617418 3.650779 -0.194080 22 1 0 -1.947864 3.186949 0.739825 23 1 0 -1.725557 4.737267 -0.095633 24 1 0 -2.268519 3.310048 -1.005425 25 1 0 0.485599 3.601142 0.343949 26 1 0 0.184590 3.760795 -1.407532 27 6 0 -1.237343 -0.848213 -0.021988 28 6 0 -1.802653 -1.435872 -1.160728 29 6 0 -3.136435 -1.852866 -1.167562 30 6 0 -3.934310 -1.684748 -0.037628 31 6 0 -3.387433 -1.090129 1.101409 32 6 0 -2.056792 -0.676257 1.107274 33 1 0 -1.651289 -0.198846 1.994231 34 1 0 -3.998472 -0.945932 1.988864 35 1 0 -4.971329 -2.010003 -0.043742 36 1 0 -3.548623 -2.309063 -2.064151 37 1 0 -1.209605 -1.575188 -2.057562 38 1 0 0.905222 -1.698737 -1.547684 39 1 0 0.560928 -0.050570 -2.100531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5528145 0.3269184 0.2517713 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.2498400070 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002297 0.000420 0.002585 Ang= -0.40 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) = -789.452238523 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 -0.000248934 0.000044757 0.000298720 2 6 0.000027639 -0.000178439 -0.000177312 3 6 0.000069111 0.000059245 0.000085508 4 6 -0.000035753 0.000089357 -0.000087681 5 7 -0.000055770 0.000039440 0.000056058 6 6 0.000234808 0.000006633 -0.000005593 7 1 -0.000025507 0.000035413 0.000071932 8 1 -0.000007374 0.000036054 -0.000040154 9 6 -0.000033376 -0.000107722 0.000019722 10 1 -0.000007280 0.000014267 -0.000023618 11 1 0.000021685 0.000003917 0.000023890 12 1 0.000017779 0.000000875 -0.000011672 13 1 0.000013250 -0.000002453 0.000025829 14 1 -0.000048556 -0.000032020 -0.000016376 15 1 -0.000127278 -0.000047254 -0.000012856 16 1 -0.000007707 -0.000031372 0.000042009 17 6 -0.000898087 -0.000632506 -0.000137080 18 8 0.000239672 0.000266846 0.000277772 19 8 0.000949269 -0.000183591 -0.000410980 20 6 -0.000553092 0.000305178 0.000526940 21 6 0.000120843 0.000040257 0.000155286 22 1 -0.000022118 0.000034640 -0.000086862 23 1 0.000032331 -0.000051504 -0.000058241 24 1 -0.000017949 0.000033717 -0.000038903 25 1 0.000087588 -0.000011935 -0.000146626 26 1 0.000061030 -0.000210803 -0.000004201 27 6 -0.000083970 0.000165418 0.000273904 28 6 -0.000086337 -0.000196612 -0.000024781 29 6 0.000101200 0.000094450 -0.000173883 30 6 0.000044772 0.000003188 0.000250270 31 6 -0.000073189 -0.000236910 -0.000041085 32 6 0.000099530 0.000338808 -0.000514408 33 1 0.000106417 0.000119185 0.000025713 34 1 0.000011519 0.000064366 -0.000056000 35 1 0.000003529 0.000077415 -0.000027226 36 1 0.000026730 0.000046964 0.000038609 37 1 -0.000072300 -0.000042652 0.000109632 38 1 0.000127109 0.000144446 -0.000117177 39 1 0.000008765 -0.000099064 -0.000069079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949269 RMS 0.000197526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860111 RMS 0.000132083 Search for a local minimum. Step number 16 out of a maximum of 227 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 13 14 15 16 DE= -4.40D-05 DEPred=-3.46D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 8.3023D-01 1.5732D-01 Trust test= 1.27D+00 RLast= 5.24D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00281 0.00310 0.00337 0.00523 0.00550 Eigenvalues --- 0.00612 0.00944 0.01043 0.01916 0.02040 Eigenvalues --- 0.02145 0.02256 0.02772 0.02797 0.02835 Eigenvalues --- 0.02859 0.02866 0.02874 0.02879 0.02887 Eigenvalues --- 0.03748 0.04111 0.04279 0.04563 0.04949 Eigenvalues --- 0.04975 0.05081 0.05263 0.05473 0.05509 Eigenvalues --- 0.05669 0.05809 0.05817 0.06751 0.07136 Eigenvalues --- 0.07323 0.07555 0.08023 0.08157 0.08201 Eigenvalues --- 0.08973 0.09285 0.09493 0.09754 0.11672 Eigenvalues --- 0.12260 0.13272 0.13776 0.15439 0.15571 Eigenvalues --- 0.15935 0.15955 0.15994 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16018 0.16038 0.16058 Eigenvalues --- 0.16306 0.18232 0.19671 0.21029 0.21987 Eigenvalues --- 0.22014 0.23798 0.24863 0.25317 0.26643 Eigenvalues --- 0.27033 0.27220 0.27900 0.28535 0.28940 Eigenvalues --- 0.29382 0.30997 0.31149 0.31712 0.31811 Eigenvalues --- 0.31876 0.31907 0.31963 0.31992 0.32068 Eigenvalues --- 0.32093 0.32124 0.32128 0.32133 0.32136 Eigenvalues --- 0.32182 0.32472 0.32584 0.32751 0.33217 Eigenvalues --- 0.33246 0.33508 0.34215 0.35149 0.35683 Eigenvalues --- 0.36217 0.37403 0.38994 0.50429 0.50674 Eigenvalues --- 0.51113 0.55434 0.56577 0.56971 0.59073 Eigenvalues --- 0.98642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-8.64445002D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87980 -0.70125 -0.22776 0.04921 Iteration 1 RMS(Cart)= 0.01680993 RMS(Int)= 0.00021142 Iteration 2 RMS(Cart)= 0.00030423 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92089 -0.00008 -0.00116 0.00009 -0.00106 2.91983 R2 2.89295 0.00014 0.00091 -0.00008 0.00083 2.89378 R3 2.07075 -0.00004 -0.00011 0.00017 0.00006 2.07081 R4 2.06614 0.00002 0.00018 -0.00015 0.00003 2.06617 R5 2.93176 -0.00007 0.00112 -0.00099 0.00013 2.93189 R6 2.91564 -0.00029 -0.00083 -0.00002 -0.00086 2.91478 R7 2.91959 -0.00043 -0.00010 -0.00130 -0.00140 2.91819 R8 2.89511 -0.00004 0.00016 -0.00031 -0.00015 2.89496 R9 2.07102 -0.00001 0.00018 -0.00016 0.00002 2.07104 R10 2.06498 0.00004 -0.00004 -0.00001 -0.00004 2.06493 R11 2.76511 -0.00014 -0.00038 -0.00007 -0.00046 2.76465 R12 2.09330 0.00000 0.00011 -0.00012 -0.00001 2.09329 R13 2.07298 -0.00005 0.00013 -0.00025 -0.00012 2.07287 R14 2.76044 -0.00007 -0.00041 0.00010 -0.00032 2.76012 R15 2.74835 -0.00006 -0.00028 0.00001 -0.00027 2.74808 R16 2.07297 -0.00008 0.00001 -0.00028 -0.00027 2.07270 R17 2.09840 0.00003 0.00011 -0.00003 0.00008 2.09848 R18 2.07076 -0.00002 0.00002 -0.00008 -0.00006 2.07071 R19 2.07102 -0.00003 0.00010 -0.00018 -0.00008 2.07093 R20 2.09495 0.00000 0.00002 -0.00006 -0.00003 2.09492 R21 2.29487 0.00042 0.00039 0.00022 0.00061 2.29549 R22 2.55323 -0.00053 -0.00099 -0.00028 -0.00127 2.55196 R23 2.73616 0.00039 0.00109 0.00020 0.00129 2.73744 R24 2.87473 -0.00011 -0.00021 -0.00018 -0.00039 2.87434 R25 2.06436 -0.00002 0.00016 0.00009 0.00025 2.06460 R26 2.06560 -0.00009 -0.00016 -0.00028 -0.00043 2.06517 R27 2.06708 -0.00009 -0.00023 -0.00045 -0.00068 2.06641 R28 2.07168 -0.00007 0.00010 -0.00037 -0.00027 2.07141 R29 2.06863 0.00000 0.00002 0.00002 0.00004 2.06868 R30 2.64673 0.00008 0.00043 -0.00009 0.00034 2.64707 R31 2.65659 -0.00056 -0.00125 -0.00022 -0.00147 2.65513 R32 2.64082 -0.00015 -0.00052 0.00014 -0.00038 2.64045 R33 2.04879 -0.00011 0.00019 -0.00031 -0.00012 2.04867 R34 2.63318 0.00013 0.00002 0.00048 0.00049 2.63368 R35 2.05441 -0.00006 0.00002 -0.00022 -0.00021 2.05420 R36 2.63889 -0.00014 -0.00057 0.00019 -0.00038 2.63851 R37 2.05384 -0.00007 0.00001 -0.00029 -0.00028 2.05357 R38 2.63339 0.00006 -0.00004 0.00036 0.00032 2.63371 R39 2.05428 -0.00006 0.00002 -0.00021 -0.00019 2.05409 R40 2.05194 0.00013 0.00048 -0.00024 0.00024 2.05217 A1 1.95792 -0.00001 -0.00083 0.00011 -0.00073 1.95719 A2 1.88883 0.00013 0.00064 -0.00001 0.00063 1.88946 A3 1.93182 0.00001 0.00063 0.00105 0.00168 1.93350 A4 1.88333 -0.00018 -0.00045 -0.00166 -0.00211 1.88122 A5 1.91309 0.00006 0.00015 0.00057 0.00072 1.91382 A6 1.88670 -0.00001 -0.00015 -0.00015 -0.00030 1.88641 A7 1.87635 -0.00003 0.00010 -0.00018 -0.00009 1.87627 A8 1.94294 -0.00002 -0.00226 0.00221 -0.00005 1.94290 A9 1.97427 0.00034 0.00262 -0.00019 0.00242 1.97670 A10 1.90633 0.00010 0.00141 -0.00115 0.00027 1.90659 A11 1.92113 -0.00016 -0.00149 0.00009 -0.00140 1.91973 A12 1.84252 -0.00024 -0.00041 -0.00082 -0.00122 1.84129 A13 1.96625 0.00007 0.00110 -0.00056 0.00055 1.96680 A14 1.88069 -0.00014 -0.00107 -0.00065 -0.00173 1.87896 A15 1.92365 0.00001 0.00032 0.00006 0.00039 1.92404 A16 1.90449 0.00010 -0.00036 0.00097 0.00061 1.90510 A17 1.90311 -0.00004 0.00027 -0.00002 0.00024 1.90335 A18 1.88375 0.00001 -0.00034 0.00024 -0.00010 1.88365 A19 1.94625 0.00000 -0.00031 -0.00011 -0.00042 1.94583 A20 1.91105 0.00001 -0.00001 0.00035 0.00033 1.91138 A21 1.90410 -0.00004 0.00010 -0.00079 -0.00069 1.90341 A22 1.94659 0.00001 0.00025 0.00046 0.00070 1.94729 A23 1.88847 0.00001 0.00039 -0.00041 -0.00002 1.88845 A24 1.86504 0.00001 -0.00043 0.00049 0.00007 1.86511 A25 1.93464 0.00000 0.00016 0.00008 0.00024 1.93489 A26 1.94734 -0.00001 0.00044 0.00014 0.00058 1.94792 A27 1.94958 0.00003 0.00021 0.00036 0.00057 1.95015 A28 1.93858 -0.00004 -0.00037 0.00002 -0.00035 1.93823 A29 1.90465 -0.00001 -0.00015 -0.00007 -0.00022 1.90443 A30 1.91754 0.00005 0.00066 -0.00021 0.00045 1.91798 A31 1.89020 0.00000 0.00039 -0.00018 0.00022 1.89041 A32 1.94991 0.00003 -0.00025 0.00061 0.00037 1.95027 A33 1.86067 -0.00003 -0.00030 -0.00019 -0.00048 1.86018 A34 1.91417 0.00002 -0.00008 0.00015 0.00007 1.91424 A35 1.91534 0.00001 0.00026 -0.00010 0.00016 1.91550 A36 1.97766 0.00002 0.00008 0.00020 0.00027 1.97794 A37 1.88668 -0.00003 -0.00029 -0.00003 -0.00032 1.88636 A38 1.88319 -0.00002 0.00005 -0.00019 -0.00014 1.88305 A39 1.88437 -0.00001 -0.00004 -0.00005 -0.00008 1.88429 A40 2.17460 -0.00005 0.00032 0.00017 0.00049 2.17509 A41 1.95360 -0.00009 -0.00051 0.00049 -0.00002 1.95357 A42 2.15389 0.00014 0.00036 -0.00061 -0.00025 2.15363 A43 2.04054 -0.00033 -0.00118 -0.00086 -0.00205 2.03849 A44 1.93690 0.00017 0.00213 0.00143 0.00356 1.94046 A45 1.89938 -0.00012 -0.00083 -0.00027 -0.00110 1.89828 A46 1.82320 -0.00017 -0.00169 -0.00161 -0.00330 1.81990 A47 1.94247 0.00004 -0.00008 0.00062 0.00055 1.94302 A48 1.94732 0.00006 0.00013 -0.00010 0.00004 1.94736 A49 1.91044 0.00001 0.00022 -0.00023 -0.00001 1.91043 A50 1.92958 -0.00001 -0.00049 0.00051 0.00002 1.92961 A51 1.91738 -0.00002 0.00082 -0.00141 -0.00059 1.91679 A52 1.93547 -0.00003 -0.00046 -0.00007 -0.00053 1.93495 A53 1.88996 0.00003 -0.00031 0.00079 0.00049 1.89045 A54 1.89772 0.00003 0.00062 0.00063 0.00125 1.89897 A55 1.89269 0.00000 -0.00018 -0.00044 -0.00062 1.89208 A56 2.13928 0.00070 0.00058 0.00087 0.00145 2.14074 A57 2.08477 -0.00086 -0.00017 -0.00174 -0.00190 2.08287 A58 2.05913 0.00016 -0.00043 0.00087 0.00045 2.05957 A59 2.11111 -0.00011 0.00022 -0.00056 -0.00034 2.11077 A60 2.10098 0.00012 0.00051 -0.00018 0.00033 2.10131 A61 2.07110 -0.00001 -0.00073 0.00073 0.00001 2.07110 A62 2.10196 0.00000 0.00009 0.00001 0.00010 2.10206 A63 2.08417 0.00000 -0.00011 -0.00006 -0.00017 2.08399 A64 2.09705 0.00001 0.00002 0.00005 0.00007 2.09713 A65 2.08124 -0.00004 -0.00049 0.00021 -0.00027 2.08097 A66 2.10097 0.00002 0.00038 -0.00018 0.00020 2.10117 A67 2.10097 0.00002 0.00011 -0.00004 0.00007 2.10104 A68 2.09884 0.00000 0.00034 -0.00020 0.00014 2.09898 A69 2.09699 0.00005 0.00016 0.00028 0.00044 2.09742 A70 2.08736 -0.00005 -0.00050 -0.00008 -0.00058 2.08678 A71 2.11401 -0.00001 0.00027 -0.00035 -0.00008 2.11392 A72 2.08547 -0.00007 0.00068 -0.00042 0.00027 2.08574 A73 2.08359 0.00008 -0.00092 0.00076 -0.00017 2.08342 D1 -0.91574 0.00003 -0.00015 -0.00062 -0.00077 -0.91651 D2 1.17146 0.00012 0.00032 -0.00085 -0.00053 1.17093 D3 -3.04038 0.00004 0.00000 -0.00049 -0.00049 -3.04087 D4 1.16004 -0.00011 -0.00078 -0.00262 -0.00341 1.15663 D5 -3.03594 -0.00002 -0.00031 -0.00285 -0.00316 -3.03911 D6 -0.96460 -0.00011 -0.00064 -0.00249 -0.00312 -0.96773 D7 -3.05862 -0.00004 -0.00021 -0.00221 -0.00241 -3.06103 D8 -0.97141 0.00005 0.00026 -0.00243 -0.00217 -0.97358 D9 1.09993 -0.00004 -0.00006 -0.00207 -0.00213 1.09780 D10 1.01589 0.00004 0.00224 -0.00090 0.00134 1.01724 D11 3.09855 0.00001 0.00241 -0.00115 0.00126 3.09981 D12 -1.15043 -0.00001 0.00234 -0.00154 0.00080 -1.14963 D13 -1.06312 0.00000 0.00223 0.00013 0.00236 -1.06076 D14 1.01954 -0.00003 0.00239 -0.00012 0.00227 1.02182 D15 3.05375 -0.00004 0.00233 -0.00051 0.00182 3.05556 D16 -3.11387 0.00009 0.00258 0.00094 0.00352 -3.11035 D17 -1.03121 0.00005 0.00275 0.00068 0.00343 -1.02778 D18 1.00300 0.00004 0.00268 0.00029 0.00297 1.00597 D19 0.89651 -0.00004 -0.00137 0.00160 0.00022 0.89673 D20 -1.20523 -0.00011 -0.00088 0.00117 0.00029 -1.20494 D21 3.02644 -0.00004 -0.00003 0.00123 0.00120 3.02764 D22 -1.21389 -0.00006 0.00047 -0.00029 0.00018 -1.21371 D23 2.96756 -0.00013 0.00097 -0.00072 0.00024 2.96781 D24 0.91604 -0.00006 0.00182 -0.00066 0.00116 0.91720 D25 3.05396 0.00026 0.00099 0.00130 0.00228 3.05624 D26 0.95222 0.00019 0.00148 0.00086 0.00235 0.95457 D27 -1.09930 0.00025 0.00234 0.00092 0.00326 -1.09604 D28 -2.49213 0.00014 0.00075 0.00326 0.00401 -2.48812 D29 0.69844 0.00003 -0.00309 0.00219 -0.00090 0.69753 D30 -0.42282 0.00016 0.00039 0.00365 0.00405 -0.41878 D31 2.76774 0.00005 -0.00345 0.00258 -0.00087 2.76687 D32 1.64235 -0.00011 -0.00086 0.00274 0.00187 1.64422 D33 -1.45027 -0.00022 -0.00470 0.00166 -0.00304 -1.45331 D34 0.01417 0.00002 0.00464 -0.01085 -0.00620 0.00797 D35 -3.13139 0.00002 0.00266 -0.00835 -0.00568 -3.13707 D36 -2.08512 -0.00005 0.00382 -0.01055 -0.00673 -2.09185 D37 1.05251 -0.00006 0.00183 -0.00805 -0.00621 1.04630 D38 2.14282 0.00004 0.00313 -0.00878 -0.00565 2.13717 D39 -1.00274 0.00004 0.00115 -0.00628 -0.00513 -1.00788 D40 -0.97317 0.00003 0.00249 -0.00161 0.00088 -0.97229 D41 1.18962 0.00005 0.00259 -0.00086 0.00173 1.19135 D42 -3.05809 0.00004 0.00213 -0.00052 0.00161 -3.05648 D43 1.11484 -0.00004 0.00160 -0.00213 -0.00053 1.11431 D44 -3.00556 -0.00002 0.00170 -0.00137 0.00032 -3.00524 D45 -0.97008 -0.00003 0.00123 -0.00103 0.00020 -0.96987 D46 -3.11467 0.00000 0.00113 -0.00130 -0.00016 -3.11483 D47 -0.95188 0.00003 0.00123 -0.00054 0.00069 -0.95119 D48 1.08361 0.00002 0.00077 -0.00020 0.00057 1.08417 D49 1.02547 0.00001 -0.00066 0.00028 -0.00038 1.02509 D50 -3.07300 0.00004 0.00006 0.00092 0.00098 -3.07202 D51 -1.11711 -0.00001 -0.00061 -0.00042 -0.00102 -1.11813 D52 1.06761 0.00002 0.00011 0.00023 0.00034 1.06795 D53 3.11962 -0.00002 -0.00047 -0.00103 -0.00149 3.11813 D54 -0.97885 0.00000 0.00025 -0.00038 -0.00013 -0.97898 D55 -1.04599 -0.00005 -0.00206 0.00107 -0.00099 -1.04698 D56 -3.13728 -0.00001 -0.00190 0.00126 -0.00065 -3.13793 D57 1.10182 0.00001 -0.00164 0.00124 -0.00040 1.10142 D58 3.05374 -0.00006 -0.00291 0.00055 -0.00236 3.05138 D59 0.96245 -0.00002 -0.00276 0.00074 -0.00202 0.96043 D60 -1.08163 0.00000 -0.00250 0.00072 -0.00177 -1.08341 D61 1.02202 0.00000 -0.00070 -0.00068 -0.00139 1.02063 D62 3.09212 -0.00001 -0.00095 -0.00068 -0.00163 3.09049 D63 -1.08334 -0.00001 -0.00076 -0.00068 -0.00144 -1.08478 D64 -3.08478 0.00001 -0.00001 -0.00019 -0.00019 -3.08497 D65 -1.01467 0.00000 -0.00025 -0.00019 -0.00044 -1.01511 D66 1.09305 0.00001 -0.00007 -0.00018 -0.00025 1.09280 D67 3.06559 0.00002 0.00487 -0.00406 0.00081 3.06640 D68 -0.02771 -0.00008 0.00108 -0.00514 -0.00406 -0.03176 D69 -1.52659 0.00018 0.01998 0.01883 0.03881 -1.48778 D70 0.61660 0.00027 0.02071 0.02037 0.04108 0.65768 D71 2.65577 0.00013 0.01971 0.01915 0.03887 2.69465 D72 1.12266 0.00002 0.00375 -0.00308 0.00067 1.12332 D73 -3.07564 0.00004 0.00358 -0.00268 0.00091 -3.07473 D74 -0.98364 0.00000 0.00360 -0.00418 -0.00057 -0.98422 D75 -0.99543 0.00003 0.00339 -0.00416 -0.00077 -0.99620 D76 1.08946 0.00004 0.00322 -0.00375 -0.00053 1.08893 D77 -3.10173 0.00001 0.00324 -0.00525 -0.00201 -3.10374 D78 -3.13503 -0.00005 0.00306 -0.00424 -0.00118 -3.13620 D79 -1.05014 -0.00004 0.00290 -0.00384 -0.00093 -1.05107 D80 1.04186 -0.00007 0.00292 -0.00534 -0.00242 1.03944 D81 3.12453 -0.00002 -0.00174 0.00131 -0.00042 3.12411 D82 -0.01786 -0.00003 -0.00074 -0.00009 -0.00082 -0.01868 D83 -0.01315 -0.00002 0.00023 -0.00115 -0.00092 -0.01408 D84 3.12764 -0.00002 0.00123 -0.00255 -0.00132 3.12632 D85 -3.12598 0.00002 0.00149 -0.00098 0.00051 -3.12547 D86 0.03252 -0.00001 -0.00038 -0.00044 -0.00081 0.03172 D87 0.01183 0.00002 -0.00039 0.00140 0.00101 0.01284 D88 -3.11285 -0.00001 -0.00226 0.00195 -0.00031 -3.11317 D89 0.00549 0.00001 0.00036 -0.00002 0.00034 0.00583 D90 -3.13804 0.00000 -0.00029 0.00006 -0.00024 -3.13827 D91 -3.13532 0.00001 -0.00062 0.00135 0.00074 -3.13458 D92 0.00434 0.00000 -0.00128 0.00143 0.00016 0.00449 D93 0.00389 0.00000 -0.00079 0.00096 0.00017 0.00406 D94 -3.14088 -0.00002 -0.00109 0.00015 -0.00094 3.14137 D95 -3.13576 0.00001 -0.00012 0.00088 0.00076 -3.13500 D96 0.00266 -0.00001 -0.00043 0.00008 -0.00035 0.00231 D97 -0.00522 0.00000 0.00062 -0.00071 -0.00009 -0.00531 D98 3.13466 -0.00001 0.00039 -0.00104 -0.00064 3.13402 D99 3.13955 0.00002 0.00093 0.00010 0.00102 3.14057 D100 -0.00375 0.00001 0.00070 -0.00023 0.00047 -0.00328 D101 -0.00277 -0.00001 -0.00003 -0.00048 -0.00051 -0.00329 D102 3.12193 0.00002 0.00185 -0.00104 0.00081 3.12274 D103 3.14052 0.00000 0.00019 -0.00016 0.00003 3.14055 D104 -0.01797 0.00003 0.00207 -0.00072 0.00136 -0.01661 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.103118 0.001800 NO RMS Displacement 0.016837 0.001200 NO Predicted change in Energy=-1.852616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171646 0.016881 -0.027221 2 6 0 0.074655 0.065100 1.514085 3 6 0 1.520659 0.148093 2.070231 4 6 0 2.339914 1.268269 1.421467 5 7 0 2.370338 1.135302 -0.035151 6 6 0 1.018796 1.162537 -0.588257 7 1 0 1.090036 1.056492 -1.677617 8 1 0 0.515408 2.133630 -0.396651 9 6 0 3.223025 2.141889 -0.647084 10 1 0 4.240732 2.053920 -0.250538 11 1 0 3.265198 1.982532 -1.730505 12 1 0 2.875996 3.179307 -0.467380 13 1 0 1.934248 2.251045 1.732332 14 1 0 3.371250 1.218226 1.791685 15 1 0 2.007991 -0.813735 1.874019 16 1 0 1.501409 0.300858 3.152043 17 6 0 -0.723474 1.297169 1.987485 18 8 0 -0.460254 1.951794 2.976283 19 8 0 -1.793652 1.538004 1.199825 20 6 0 -2.673525 2.615095 1.604935 21 6 0 -3.704676 2.132475 2.613578 22 1 0 -3.216850 1.813957 3.538944 23 1 0 -4.399624 2.945702 2.852820 24 1 0 -4.280448 1.292883 2.211173 25 1 0 -2.068730 3.428270 2.013123 26 1 0 -3.144115 2.942910 0.674678 27 6 0 -0.653926 -1.155368 2.117656 28 6 0 -1.160888 -2.197915 1.331376 29 6 0 -1.796154 -3.295952 1.917124 30 6 0 -1.943765 -3.370840 3.300941 31 6 0 -1.453643 -2.333035 4.096069 32 6 0 -0.818901 -1.239166 3.510451 33 1 0 -0.458899 -0.431770 4.141187 34 1 0 -1.566757 -2.372321 5.176431 35 1 0 -2.438158 -4.225109 3.755604 36 1 0 -2.177556 -4.092516 1.283352 37 1 0 -1.067583 -2.166058 0.251761 38 1 0 0.652875 -0.925654 -0.311622 39 1 0 -0.823554 0.039792 -0.479447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545107 0.000000 3 C 2.497269 1.551487 0.000000 4 C 2.892413 2.566631 1.531949 0.000000 5 N 2.466814 2.969111 2.475716 1.462991 0.000000 6 C 1.531323 2.552569 2.889380 2.407389 1.460594 7 H 2.155931 3.492967 3.880334 3.348338 2.084006 8 H 2.176069 2.850261 3.322408 2.717209 2.137313 9 C 3.769722 4.346946 3.775854 2.412882 1.454220 10 H 4.555969 4.942216 4.051783 2.650652 2.094905 11 H 4.041661 4.937963 4.566638 3.361734 2.095901 12 H 4.184279 4.633789 4.179075 2.739926 2.149528 13 H 3.345786 2.878207 2.169709 1.107723 2.135194 14 H 3.871577 3.503469 2.155797 1.096913 2.084713 15 H 2.770703 2.153995 1.095950 2.156320 2.752266 16 H 3.457836 2.184975 1.092715 2.152642 3.407278 17 C 2.549395 1.542436 2.522568 3.115374 3.699855 18 O 3.628253 2.446174 2.828123 3.274996 4.212795 19 O 2.771615 2.399745 3.697852 4.148283 4.361897 20 C 4.184454 3.750096 4.888126 5.194437 5.506381 21 C 5.145429 4.445928 5.615793 6.221339 6.701934 22 H 5.237263 4.241764 5.232228 5.971525 6.667188 23 H 6.145661 5.487190 6.594605 7.091117 7.579599 24 H 5.143902 4.578242 5.914663 6.667341 7.021663 25 H 4.562878 4.019210 4.862770 4.944876 5.399856 26 H 4.477564 4.398508 5.614150 5.782447 5.846409 27 C 2.579968 1.544238 2.535760 3.914304 4.362100 28 C 2.920061 2.584799 3.638729 4.927287 5.044530 29 C 4.315968 3.867691 4.783945 6.179389 6.388039 30 C 5.198873 4.367214 5.089182 6.588146 7.074342 31 C 5.016492 3.841014 4.371097 5.874858 6.612047 32 C 3.882520 2.546573 3.077704 4.541938 5.327348 33 H 4.239635 2.726395 2.922970 4.256802 5.282244 34 H 5.984006 4.695533 5.053029 6.528072 7.413819 35 H 6.254224 5.453855 6.134950 7.645611 8.137903 36 H 4.911568 4.734074 5.681438 7.011749 7.053500 37 H 2.525618 2.806463 3.919327 4.977334 4.774997 38 H 1.095827 2.156185 2.753035 3.265424 2.696971 39 H 1.093370 2.186684 3.465244 3.889751 3.405655 6 7 8 9 10 6 C 0.000000 7 H 1.096826 0.000000 8 H 1.110466 1.769548 0.000000 9 C 2.412720 2.605711 2.719187 0.000000 10 H 3.359984 3.599764 3.729041 1.095771 0.000000 11 H 2.650179 2.364673 3.059959 1.095890 1.773997 12 H 2.744297 3.026660 2.582793 1.108585 1.782140 13 H 2.721771 3.710446 2.561145 2.708225 3.048032 14 H 3.346828 4.155256 3.712494 2.612033 2.371720 15 H 3.308619 4.117585 4.008829 4.070378 4.209788 16 H 3.868494 4.905694 4.113938 4.559246 4.706875 17 C 3.112567 4.096306 2.814000 4.819685 5.497705 18 O 3.939094 4.986357 3.515916 5.170249 5.702813 19 O 3.353815 4.102095 2.869715 5.379851 6.227641 20 C 4.533569 5.231519 3.795715 6.329678 7.180853 21 C 5.788240 6.523908 5.183685 7.656700 8.446233 22 H 5.949692 6.807022 5.433309 7.687806 8.368590 23 H 6.661829 7.364126 5.947778 8.426163 9.223983 24 H 5.994646 6.634807 5.523389 8.074190 8.902230 25 H 4.629636 5.405987 3.763093 6.060870 6.842683 26 H 4.700485 5.198068 3.898049 6.552035 7.495485 27 C 3.936070 4.726292 4.301929 5.791929 6.313917 28 C 4.441694 4.971103 4.955636 6.478186 7.053938 29 C 5.837722 6.340034 6.338551 7.831822 8.352477 30 C 6.667393 7.320606 7.072405 8.524835 8.960415 31 C 6.346250 7.162028 6.634214 8.024566 8.400254 32 C 5.093595 5.985829 5.331189 6.712213 7.112618 33 H 5.205097 6.202630 5.303068 6.565655 6.895828 34 H 7.239608 8.111306 7.463126 8.788255 9.097831 35 H 7.736044 8.358431 8.148517 9.590168 10.004147 36 H 6.429243 6.779143 6.988516 8.471167 9.018088 37 H 4.017232 4.331588 4.627485 6.146190 6.799906 38 H 2.137982 2.446621 3.063551 4.015971 4.664151 39 H 2.160243 2.476110 2.486732 4.563082 5.454916 11 12 13 14 15 11 H 0.000000 12 H 1.783041 0.000000 13 H 3.719512 2.566572 0.000000 14 H 3.605722 3.032241 1.770652 0.000000 15 H 4.732047 4.709561 3.068939 2.448289 0.000000 16 H 5.456946 4.824436 2.450747 2.487658 1.769827 17 C 5.495696 4.746050 2.835220 4.100162 3.453938 18 O 6.002816 4.949361 2.714886 4.076986 3.867217 19 O 5.863140 5.222936 3.832654 5.208528 4.520808 20 C 6.840595 5.950632 4.623888 6.206885 5.809120 21 C 8.214177 7.341213 5.708601 7.181928 6.470060 22 H 8.355386 7.418733 5.476195 6.841847 6.080766 23 H 8.982431 8.000809 6.469620 8.030981 7.493261 24 H 8.541031 7.870701 6.306331 7.663551 6.640480 25 H 6.675006 5.537616 4.181930 5.875943 5.885032 26 H 6.912781 6.132041 5.233267 6.831707 6.488066 27 C 6.325685 6.158910 4.295436 4.684255 2.694786 28 C 6.814799 6.960350 5.434508 5.694047 3.500315 29 C 8.172201 8.333296 6.687243 6.862623 4.542552 30 C 9.005962 8.962967 7.007504 7.182393 4.918462 31 C 8.651043 8.364016 6.170806 6.418818 4.385053 32 C 7.384229 6.999879 4.787809 5.152698 3.293968 33 H 7.360335 6.737974 4.327497 4.786720 3.372166 34 H 9.487798 9.078063 6.744951 6.980863 5.110180 35 H 10.057856 10.044860 8.071687 8.199762 5.911521 36 H 8.695580 9.026786 7.572931 7.697508 5.349588 37 H 6.317687 6.681460 5.542011 5.790335 3.730905 38 H 4.158726 4.670892 3.988870 4.050886 2.574080 39 H 4.696518 4.852152 4.169782 4.913566 3.779545 16 17 18 19 20 16 H 0.000000 17 C 2.701654 0.000000 18 O 2.569942 1.214719 0.000000 19 O 4.024812 1.350441 2.259420 0.000000 20 C 5.017899 2.384528 2.686845 1.448592 0.000000 21 C 5.545096 3.158687 3.269630 2.450329 1.521038 22 H 4.970023 2.981782 2.816808 2.751931 2.162733 23 H 6.473556 4.120746 4.064694 3.391917 2.155443 24 H 5.941314 3.564003 3.951385 2.695749 2.167480 25 H 4.880956 2.520310 2.386389 2.076109 1.092542 26 H 5.890558 3.208026 3.671895 2.018240 1.092838 27 C 2.799288 2.456973 3.229428 3.065231 4.307906 28 C 4.080014 3.582934 4.518483 3.791409 5.052522 29 C 5.033486 4.717240 5.517724 4.886886 5.983955 30 C 5.037138 5.000458 5.535037 5.341720 6.264216 31 C 4.069509 4.261180 4.538777 4.846522 5.672553 32 C 2.807840 2.959987 3.255178 3.741898 4.682515 33 H 2.314726 2.774466 2.652994 3.783277 4.540983 34 H 4.545071 4.934132 4.976240 5.581713 6.233365 35 H 6.030659 6.046646 6.532501 6.337260 7.174201 36 H 6.027314 5.626620 6.507597 5.644210 6.733605 37 H 4.593150 3.889099 4.974794 3.891796 5.222027 38 H 3.771116 3.481546 4.508778 3.786763 5.222550 39 H 4.319876 2.770697 3.966082 2.450649 3.794632 21 22 23 24 25 21 C 0.000000 22 H 1.093495 0.000000 23 H 1.096142 1.774984 0.000000 24 H 1.094696 1.779252 1.777000 0.000000 25 H 2.171624 2.500463 2.524090 3.080714 0.000000 26 H 2.174941 3.079586 2.514083 2.524809 1.784226 27 C 4.512531 4.171994 5.602634 4.376567 4.798159 28 C 5.183357 5.019508 6.265861 4.763546 5.739592 29 C 5.796148 5.546156 6.827286 5.226431 6.730429 30 C 5.818914 5.344110 6.791963 5.328976 6.921126 31 C 5.215910 4.540576 6.171673 4.968998 6.157080 32 C 4.527698 3.882336 5.546817 4.481261 5.058559 33 H 4.409536 3.607253 5.347571 4.615584 4.692559 34 H 5.606434 4.788433 6.457993 5.439723 6.626111 35 H 6.582337 6.092915 7.488851 6.018931 7.857921 36 H 6.546152 6.407359 7.545683 5.855383 7.556892 37 H 5.568648 5.591552 6.633107 5.111367 5.949891 38 H 6.074307 6.107954 7.108364 5.968590 5.636330 39 H 4.716672 5.002299 5.686528 4.556290 4.386929 26 27 28 29 30 26 H 0.000000 27 C 5.007905 0.000000 28 C 5.549102 1.400768 0.000000 29 C 6.502621 2.434543 1.397265 0.000000 30 C 6.942733 2.823502 2.422362 1.393681 0.000000 31 C 6.511468 2.437327 2.783432 2.406724 1.396240 32 C 5.562193 1.405033 2.405104 2.779223 2.419349 33 H 5.533130 2.157848 3.392211 3.865003 3.398378 34 H 7.141815 3.416188 3.870349 3.395409 2.157925 35 H 7.833963 3.910200 3.408492 2.157663 1.086700 36 H 7.127548 3.412382 2.150682 1.087036 2.155490 37 H 5.531040 2.161984 1.084108 2.140306 3.393626 38 H 5.509602 2.768012 2.758229 4.072268 5.076622 39 H 3.891671 2.863935 2.898311 4.220982 5.213311 31 32 33 34 35 31 C 0.000000 32 C 1.393698 0.000000 33 H 2.146243 1.085964 0.000000 34 H 1.086978 2.149143 2.462685 0.000000 35 H 2.159891 3.405576 4.295994 2.492170 0.000000 36 H 3.395762 3.866202 4.951976 4.299792 2.489483 37 H 3.867251 3.397063 4.301848 4.954200 4.288949 38 H 5.083884 4.107634 4.616002 6.094123 6.081383 39 H 5.192558 4.189874 4.658927 6.193512 6.223502 36 37 38 39 36 H 0.000000 37 H 2.451012 0.000000 38 H 4.536992 2.194534 0.000000 39 H 4.692201 2.336662 1.772031 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.000297 -0.645509 -1.289809 2 6 0 0.236362 -0.394574 0.029581 3 6 0 0.983923 -1.158530 1.154142 4 6 0 2.483192 -0.845358 1.185496 5 7 0 3.113847 -1.113629 -0.107039 6 6 0 2.491469 -0.320654 -1.164001 7 1 0 2.991553 -0.556129 -2.111364 8 1 0 2.628021 0.768464 -0.995749 9 6 0 4.552257 -0.906373 -0.054361 10 1 0 4.991284 -1.558411 0.709064 11 1 0 4.999356 -1.165311 -1.020813 12 1 0 4.836820 0.137957 0.185135 13 1 0 2.635239 0.205046 1.502645 14 1 0 2.965653 -1.478596 1.940122 15 1 0 0.844224 -2.231015 0.977041 16 1 0 0.549020 -0.918949 2.127531 17 6 0 0.194855 1.107759 0.376543 18 8 0 0.282126 1.559100 1.500917 19 8 0 -0.006076 1.872838 -0.717976 20 6 0 -0.159406 3.296746 -0.500275 21 6 0 -1.600585 3.649422 -0.165346 22 1 0 -1.896999 3.193361 0.783274 23 1 0 -1.705288 4.736590 -0.072449 24 1 0 -2.279510 3.302624 -0.950936 25 1 0 0.520814 3.605633 0.296931 26 1 0 0.156161 3.749070 -1.443735 27 6 0 -1.239286 -0.846427 -0.024844 28 6 0 -1.808717 -1.432882 -1.162373 29 6 0 -3.143039 -1.847518 -1.165255 30 6 0 -3.937562 -1.677936 -0.032859 31 6 0 -3.386253 -1.084020 1.104159 32 6 0 -2.054752 -0.672320 1.106004 33 1 0 -1.645744 -0.196017 1.992100 34 1 0 -3.994033 -0.937875 1.993409 35 1 0 -4.975272 -2.000530 -0.036086 36 1 0 -3.558585 -2.302531 -2.060763 37 1 0 -1.218766 -1.572663 -2.061099 38 1 0 0.909314 -1.707918 -1.542487 39 1 0 0.564876 -0.063849 -2.106838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5535054 0.3271315 0.2520002 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.7113922390 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000793 -0.000037 0.000960 Ang= 0.14 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) = -789.452262612 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000001325 -0.000003230 -0.000028479 2 6 0.000114693 -0.000065028 0.000142136 3 6 0.000017489 0.000010816 0.000005092 4 6 0.000014700 -0.000006842 0.000007515 5 7 -0.000032224 0.000002446 -0.000017510 6 6 -0.000008551 0.000015881 0.000001999 7 1 0.000013058 -0.000003167 -0.000015209 8 1 0.000010802 0.000001856 -0.000007453 9 6 -0.000010653 -0.000033593 0.000007265 10 1 0.000006552 0.000001036 0.000006374 11 1 -0.000005866 -0.000007032 -0.000010845 12 1 0.000002728 0.000009672 -0.000001351 13 1 -0.000014593 -0.000026357 -0.000007516 14 1 0.000010979 0.000015052 -0.000014206 15 1 0.000012934 0.000010595 0.000012426 16 1 0.000004692 0.000010772 0.000004061 17 6 -0.000209784 0.000043385 -0.000212694 18 8 0.000054010 -0.000005700 0.000113084 19 8 0.000278434 -0.000185639 -0.000059752 20 6 -0.000224802 0.000218608 0.000176428 21 6 0.000047210 -0.000069660 0.000034302 22 1 -0.000015365 0.000000525 -0.000016095 23 1 -0.000009885 0.000035697 -0.000024666 24 1 -0.000004987 -0.000003057 -0.000004179 25 1 0.000023501 0.000004244 -0.000048386 26 1 -0.000010245 -0.000043350 -0.000008605 27 6 -0.000129684 -0.000007753 -0.000180974 28 6 0.000005986 -0.000027536 0.000045850 29 6 0.000016746 0.000056490 -0.000021339 30 6 0.000044787 0.000097133 0.000032163 31 6 -0.000044148 -0.000060664 0.000000634 32 6 0.000019554 0.000037254 0.000094748 33 1 -0.000005066 0.000036162 -0.000034187 34 1 -0.000010847 0.000001032 0.000013882 35 1 -0.000004544 -0.000024618 -0.000003181 36 1 0.000003934 -0.000029037 0.000014677 37 1 0.000042444 0.000024055 0.000004661 38 1 -0.000009058 -0.000028562 -0.000013874 39 1 0.000003744 -0.000001885 0.000013201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278434 RMS 0.000065788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261592 RMS 0.000035671 Search for a local minimum. Step number 17 out of a maximum of 227 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 13 14 15 16 17 DE= -2.41D-05 DEPred=-1.85D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 8.3023D-01 2.1720D-01 Trust test= 1.30D+00 RLast= 7.24D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00282 0.00317 0.00369 0.00421 0.00545 Eigenvalues --- 0.00569 0.00944 0.01038 0.01914 0.02037 Eigenvalues --- 0.02159 0.02253 0.02770 0.02798 0.02835 Eigenvalues --- 0.02859 0.02867 0.02874 0.02879 0.02908 Eigenvalues --- 0.03750 0.04120 0.04271 0.04577 0.04931 Eigenvalues --- 0.04983 0.05096 0.05270 0.05505 0.05562 Eigenvalues --- 0.05692 0.05816 0.05892 0.06801 0.07133 Eigenvalues --- 0.07327 0.07556 0.08039 0.08108 0.08224 Eigenvalues --- 0.08981 0.09285 0.09507 0.09751 0.11659 Eigenvalues --- 0.12272 0.13336 0.13808 0.15400 0.15624 Eigenvalues --- 0.15946 0.15982 0.15995 0.16000 0.16001 Eigenvalues --- 0.16006 0.16010 0.16016 0.16058 0.16121 Eigenvalues --- 0.16359 0.18207 0.19675 0.21202 0.22000 Eigenvalues --- 0.22038 0.23849 0.24843 0.25387 0.26664 Eigenvalues --- 0.27030 0.27212 0.27853 0.28518 0.28977 Eigenvalues --- 0.29403 0.30909 0.31101 0.31707 0.31804 Eigenvalues --- 0.31877 0.31908 0.31958 0.31998 0.32072 Eigenvalues --- 0.32093 0.32126 0.32133 0.32134 0.32141 Eigenvalues --- 0.32176 0.32426 0.32532 0.32719 0.33217 Eigenvalues --- 0.33246 0.33489 0.34262 0.35145 0.35600 Eigenvalues --- 0.36238 0.37378 0.38676 0.50521 0.50600 Eigenvalues --- 0.50999 0.55688 0.56580 0.57018 0.59040 Eigenvalues --- 0.98523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.47546092D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00812 0.14382 -0.09089 -0.10315 0.04211 Iteration 1 RMS(Cart)= 0.00861890 RMS(Int)= 0.00003197 Iteration 2 RMS(Cart)= 0.00004725 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91983 0.00004 -0.00027 0.00039 0.00011 2.91994 R2 2.89378 0.00001 0.00031 -0.00027 0.00004 2.89382 R3 2.07081 0.00002 -0.00002 -0.00001 -0.00003 2.07078 R4 2.06617 -0.00001 0.00003 -0.00003 0.00001 2.06618 R5 2.93189 0.00004 0.00027 0.00002 0.00029 2.93218 R6 2.91478 0.00003 -0.00021 0.00016 -0.00006 2.91473 R7 2.91819 -0.00006 -0.00019 0.00004 -0.00015 2.91803 R8 2.89496 -0.00001 0.00004 -0.00002 0.00003 2.89499 R9 2.07104 0.00000 0.00006 -0.00007 -0.00001 2.07103 R10 2.06493 0.00000 0.00004 -0.00002 0.00003 2.06496 R11 2.76465 0.00001 -0.00014 0.00013 -0.00001 2.76464 R12 2.09329 -0.00002 0.00006 -0.00018 -0.00012 2.09317 R13 2.07287 0.00001 0.00003 -0.00001 0.00002 2.07288 R14 2.76012 -0.00003 -0.00011 -0.00004 -0.00015 2.75997 R15 2.74808 -0.00002 -0.00009 0.00000 -0.00009 2.74798 R16 2.07270 0.00001 -0.00001 0.00003 0.00002 2.07272 R17 2.09848 0.00000 0.00002 0.00003 0.00005 2.09853 R18 2.07071 0.00001 0.00001 0.00001 0.00002 2.07073 R19 2.07093 0.00001 0.00003 -0.00001 0.00002 2.07095 R20 2.09492 0.00001 0.00001 0.00002 0.00003 2.09495 R21 2.29549 0.00010 0.00010 0.00012 0.00023 2.29571 R22 2.55196 -0.00013 -0.00032 -0.00014 -0.00045 2.55151 R23 2.73744 0.00026 0.00030 0.00063 0.00094 2.73838 R24 2.87434 0.00000 -0.00010 0.00003 -0.00007 2.87427 R25 2.06460 0.00000 0.00002 0.00002 0.00005 2.06465 R26 2.06517 -0.00001 -0.00004 -0.00005 -0.00009 2.06507 R27 2.06641 -0.00002 -0.00003 -0.00016 -0.00019 2.06622 R28 2.07141 0.00003 0.00002 0.00005 0.00007 2.07148 R29 2.06868 0.00000 0.00001 -0.00001 0.00000 2.06868 R30 2.64707 -0.00008 0.00009 0.00001 0.00009 2.64716 R31 2.65513 0.00006 -0.00039 0.00022 -0.00017 2.65496 R32 2.64045 -0.00005 -0.00020 -0.00003 -0.00022 2.64022 R33 2.04867 0.00000 0.00010 -0.00017 -0.00007 2.04860 R34 2.63368 0.00002 0.00002 0.00009 0.00011 2.63379 R35 2.05420 0.00002 0.00000 0.00003 0.00003 2.05423 R36 2.63851 -0.00004 -0.00020 -0.00002 -0.00021 2.63830 R37 2.05357 0.00002 0.00000 0.00003 0.00003 2.05360 R38 2.63371 0.00003 0.00001 0.00017 0.00017 2.63388 R39 2.05409 0.00001 0.00000 0.00002 0.00002 2.05411 R40 2.05217 0.00000 0.00013 -0.00013 0.00000 2.05218 A1 1.95719 0.00001 -0.00030 0.00012 -0.00018 1.95701 A2 1.88946 0.00000 0.00033 0.00019 0.00053 1.88999 A3 1.93350 -0.00001 0.00032 -0.00055 -0.00023 1.93326 A4 1.88122 0.00001 -0.00050 0.00018 -0.00032 1.88090 A5 1.91382 0.00000 0.00032 -0.00013 0.00019 1.91401 A6 1.88641 0.00000 -0.00020 0.00023 0.00002 1.88643 A7 1.87627 -0.00002 -0.00002 0.00047 0.00044 1.87671 A8 1.94290 0.00005 -0.00052 -0.00018 -0.00070 1.94220 A9 1.97670 -0.00003 0.00063 -0.00047 0.00017 1.97686 A10 1.90659 0.00001 0.00030 0.00009 0.00039 1.90698 A11 1.91973 0.00007 -0.00060 0.00032 -0.00028 1.91946 A12 1.84129 -0.00008 0.00020 -0.00023 -0.00003 1.84127 A13 1.96680 0.00000 0.00030 -0.00017 0.00013 1.96693 A14 1.87896 0.00001 -0.00034 0.00025 -0.00009 1.87887 A15 1.92404 0.00000 0.00009 -0.00036 -0.00027 1.92377 A16 1.90510 -0.00002 -0.00011 0.00003 -0.00008 1.90501 A17 1.90335 0.00001 0.00023 0.00001 0.00024 1.90359 A18 1.88365 0.00000 -0.00020 0.00027 0.00007 1.88372 A19 1.94583 0.00000 -0.00012 0.00016 0.00004 1.94588 A20 1.91138 -0.00001 0.00005 -0.00026 -0.00020 1.91118 A21 1.90341 0.00001 0.00000 0.00019 0.00019 1.90361 A22 1.94729 0.00001 0.00007 -0.00009 -0.00002 1.94727 A23 1.88845 -0.00001 0.00011 -0.00015 -0.00003 1.88842 A24 1.86511 0.00000 -0.00012 0.00015 0.00003 1.86514 A25 1.93489 0.00001 0.00005 0.00001 0.00006 1.93495 A26 1.94792 0.00000 0.00008 0.00004 0.00013 1.94805 A27 1.95015 -0.00001 0.00007 0.00010 0.00016 1.95031 A28 1.93823 -0.00001 -0.00015 -0.00025 -0.00040 1.93783 A29 1.90443 0.00001 -0.00005 0.00010 0.00006 1.90448 A30 1.91798 0.00001 0.00030 -0.00004 0.00025 1.91824 A31 1.89041 0.00000 0.00010 -0.00008 0.00002 1.89043 A32 1.95027 -0.00001 -0.00008 0.00017 0.00009 1.95036 A33 1.86018 0.00000 -0.00012 0.00012 -0.00001 1.86018 A34 1.91424 0.00000 0.00002 -0.00007 -0.00006 1.91418 A35 1.91550 -0.00001 0.00008 -0.00010 -0.00002 1.91549 A36 1.97794 0.00001 0.00001 0.00013 0.00014 1.97807 A37 1.88636 0.00001 -0.00013 0.00017 0.00003 1.88640 A38 1.88305 -0.00001 0.00002 -0.00008 -0.00007 1.88298 A39 1.88429 0.00000 0.00000 -0.00003 -0.00003 1.88426 A40 2.17509 -0.00012 -0.00002 -0.00011 -0.00013 2.17496 A41 1.95357 0.00008 0.00002 0.00005 0.00006 1.95363 A42 2.15363 0.00004 0.00008 -0.00002 0.00006 2.15369 A43 2.03849 -0.00007 -0.00031 -0.00014 -0.00045 2.03804 A44 1.94046 -0.00001 0.00037 0.00040 0.00077 1.94123 A45 1.89828 -0.00001 -0.00024 0.00000 -0.00025 1.89804 A46 1.81990 -0.00001 -0.00042 -0.00046 -0.00088 1.81902 A47 1.94302 0.00003 0.00010 0.00016 0.00026 1.94328 A48 1.94736 0.00000 0.00009 -0.00020 -0.00011 1.94725 A49 1.91043 0.00000 0.00006 0.00007 0.00013 1.91056 A50 1.92961 0.00002 -0.00006 0.00021 0.00015 1.92976 A51 1.91679 -0.00005 0.00032 -0.00081 -0.00049 1.91630 A52 1.93495 0.00001 -0.00014 0.00011 -0.00003 1.93492 A53 1.89045 0.00002 -0.00015 0.00025 0.00010 1.89055 A54 1.89897 -0.00001 0.00008 0.00027 0.00035 1.89932 A55 1.89208 0.00001 -0.00005 -0.00002 -0.00007 1.89201 A56 2.14074 -0.00001 -0.00012 -0.00008 -0.00020 2.14054 A57 2.08287 -0.00004 0.00020 -0.00004 0.00017 2.08304 A58 2.05957 0.00005 -0.00010 0.00012 0.00002 2.05960 A59 2.11077 -0.00002 0.00007 -0.00008 -0.00001 2.11076 A60 2.10131 -0.00003 0.00014 -0.00025 -0.00011 2.10120 A61 2.07110 0.00005 -0.00021 0.00033 0.00012 2.07123 A62 2.10206 0.00000 0.00002 -0.00002 0.00000 2.10206 A63 2.08399 0.00002 -0.00002 0.00012 0.00010 2.08409 A64 2.09713 -0.00002 0.00000 -0.00009 -0.00009 2.09704 A65 2.08097 0.00004 -0.00014 0.00020 0.00005 2.08102 A66 2.10117 -0.00004 0.00009 -0.00024 -0.00015 2.10102 A67 2.10104 0.00000 0.00006 0.00004 0.00010 2.10114 A68 2.09898 -0.00004 0.00010 -0.00016 -0.00006 2.09892 A69 2.09742 0.00001 0.00005 0.00004 0.00009 2.09751 A70 2.08678 0.00003 -0.00015 0.00012 -0.00003 2.08675 A71 2.11392 -0.00003 0.00006 -0.00005 0.00000 2.11393 A72 2.08574 -0.00003 0.00026 -0.00030 -0.00003 2.08570 A73 2.08342 0.00006 -0.00031 0.00035 0.00004 2.08346 D1 -0.91651 0.00000 -0.00018 0.00055 0.00037 -0.91614 D2 1.17093 0.00003 -0.00014 0.00085 0.00072 1.17165 D3 -3.04087 -0.00005 0.00019 0.00012 0.00030 -3.04057 D4 1.15663 0.00002 -0.00076 0.00097 0.00020 1.15684 D5 -3.03911 0.00004 -0.00072 0.00127 0.00055 -3.03856 D6 -0.96773 -0.00004 -0.00040 0.00053 0.00013 -0.96759 D7 -3.06103 0.00001 -0.00063 0.00104 0.00041 -3.06061 D8 -0.97358 0.00003 -0.00058 0.00134 0.00076 -0.97282 D9 1.09780 -0.00004 -0.00026 0.00061 0.00035 1.09814 D10 1.01724 0.00000 0.00072 -0.00014 0.00058 1.01782 D11 3.09981 0.00000 0.00073 -0.00033 0.00040 3.10021 D12 -1.14963 0.00001 0.00072 -0.00015 0.00057 -1.14906 D13 -1.06076 -0.00001 0.00081 -0.00056 0.00025 -1.06051 D14 1.02182 -0.00001 0.00082 -0.00075 0.00006 1.02188 D15 3.05556 0.00000 0.00081 -0.00058 0.00023 3.05580 D16 -3.11035 -0.00001 0.00116 -0.00086 0.00030 -3.11005 D17 -1.02778 -0.00001 0.00117 -0.00106 0.00011 -1.02766 D18 1.00597 0.00000 0.00116 -0.00088 0.00028 1.00626 D19 0.89673 0.00000 -0.00025 -0.00095 -0.00119 0.89554 D20 -1.20494 0.00002 -0.00006 -0.00105 -0.00111 -1.20605 D21 3.02764 0.00001 0.00033 -0.00132 -0.00099 3.02665 D22 -1.21371 -0.00006 0.00023 -0.00106 -0.00084 -1.21454 D23 2.96781 -0.00004 0.00041 -0.00117 -0.00075 2.96705 D24 0.91720 -0.00005 0.00080 -0.00143 -0.00064 0.91657 D25 3.05624 -0.00001 0.00015 -0.00102 -0.00087 3.05537 D26 0.95457 0.00001 0.00033 -0.00112 -0.00079 0.95378 D27 -1.09604 0.00000 0.00072 -0.00139 -0.00067 -1.09671 D28 -2.48812 -0.00005 0.00575 -0.00326 0.00249 -2.48563 D29 0.69753 0.00006 0.00423 -0.00131 0.00291 0.70045 D30 -0.41878 -0.00004 0.00559 -0.00273 0.00286 -0.41592 D31 2.76687 0.00007 0.00407 -0.00078 0.00328 2.77015 D32 1.64422 0.00001 0.00515 -0.00244 0.00271 1.64693 D33 -1.45331 0.00011 0.00363 -0.00049 0.00314 -1.45018 D34 0.00797 0.00005 0.00540 0.00459 0.00999 0.01796 D35 -3.13707 0.00005 0.00406 0.00425 0.00831 -3.12876 D36 -2.09185 0.00005 0.00543 0.00408 0.00951 -2.08234 D37 1.04630 0.00005 0.00409 0.00374 0.00783 1.05412 D38 2.13717 0.00005 0.00527 0.00394 0.00920 2.14637 D39 -1.00788 0.00005 0.00393 0.00360 0.00753 -1.00035 D40 -0.97229 0.00000 0.00062 0.00049 0.00112 -0.97118 D41 1.19135 0.00000 0.00067 0.00031 0.00097 1.19232 D42 -3.05648 0.00001 0.00056 0.00045 0.00101 -3.05547 D43 1.11431 0.00000 0.00030 0.00072 0.00103 1.11534 D44 -3.00524 0.00000 0.00035 0.00054 0.00089 -3.00435 D45 -0.96987 0.00001 0.00024 0.00068 0.00092 -0.96895 D46 -3.11483 -0.00001 0.00013 0.00107 0.00120 -3.11363 D47 -0.95119 -0.00001 0.00018 0.00088 0.00106 -0.95013 D48 1.08417 0.00000 0.00007 0.00102 0.00109 1.08526 D49 1.02509 0.00001 -0.00016 0.00048 0.00032 1.02541 D50 -3.07202 0.00001 0.00003 0.00064 0.00068 -3.07134 D51 -1.11813 0.00002 -0.00019 0.00076 0.00057 -1.11756 D52 1.06795 0.00001 0.00000 0.00092 0.00092 1.06887 D53 3.11813 0.00002 -0.00016 0.00072 0.00056 3.11869 D54 -0.97898 0.00001 0.00003 0.00089 0.00092 -0.97806 D55 -1.04698 0.00000 -0.00063 -0.00048 -0.00111 -1.04809 D56 -3.13793 0.00000 -0.00055 -0.00040 -0.00095 -3.13888 D57 1.10142 0.00000 -0.00042 -0.00059 -0.00101 1.10041 D58 3.05138 0.00000 -0.00083 -0.00061 -0.00144 3.04994 D59 0.96043 0.00000 -0.00075 -0.00053 -0.00128 0.95915 D60 -1.08341 0.00001 -0.00062 -0.00073 -0.00134 -1.08475 D61 1.02063 0.00000 -0.00009 -0.00017 -0.00026 1.02037 D62 3.09049 0.00000 -0.00020 -0.00007 -0.00027 3.09022 D63 -1.08478 0.00000 -0.00013 -0.00009 -0.00022 -1.08501 D64 -3.08497 0.00000 0.00009 -0.00005 0.00004 -3.08493 D65 -1.01511 0.00001 -0.00001 0.00005 0.00004 -1.01508 D66 1.09280 0.00001 0.00005 0.00002 0.00008 1.09288 D67 3.06640 -0.00011 0.00176 -0.00279 -0.00103 3.06538 D68 -0.03176 -0.00001 0.00026 -0.00087 -0.00060 -0.03237 D69 -1.48778 0.00004 0.00377 0.00676 0.01052 -1.47726 D70 0.65768 0.00007 0.00397 0.00722 0.01119 0.66887 D71 2.69465 0.00005 0.00371 0.00707 0.01078 2.70543 D72 1.12332 0.00001 0.00123 0.00033 0.00156 1.12488 D73 -3.07473 0.00001 0.00121 0.00025 0.00146 -3.07327 D74 -0.98422 0.00000 0.00126 -0.00023 0.00103 -0.98318 D75 -0.99620 0.00001 0.00121 -0.00006 0.00116 -0.99505 D76 1.08893 0.00001 0.00120 -0.00013 0.00106 1.08999 D77 -3.10374 0.00000 0.00125 -0.00061 0.00063 -3.10311 D78 -3.13620 -0.00001 0.00100 -0.00012 0.00088 -3.13533 D79 -1.05107 -0.00001 0.00098 -0.00020 0.00078 -1.05029 D80 1.03944 -0.00002 0.00103 -0.00068 0.00036 1.03980 D81 3.12411 0.00000 -0.00094 -0.00004 -0.00097 3.12314 D82 -0.01868 0.00001 -0.00061 -0.00004 -0.00064 -0.01932 D83 -0.01408 0.00000 0.00039 0.00029 0.00068 -0.01339 D84 3.12632 0.00001 0.00072 0.00029 0.00101 3.12733 D85 -3.12547 -0.00001 0.00081 -0.00009 0.00073 -3.12474 D86 0.03172 0.00001 -0.00001 0.00015 0.00015 0.03186 D87 0.01284 -0.00001 -0.00046 -0.00041 -0.00087 0.01196 D88 -3.11317 0.00001 -0.00128 -0.00017 -0.00146 -3.11462 D89 0.00583 0.00001 0.00002 -0.00009 -0.00007 0.00576 D90 -3.13827 0.00001 -0.00015 0.00020 0.00005 -3.13822 D91 -3.13458 -0.00001 -0.00030 -0.00010 -0.00040 -3.13498 D92 0.00449 0.00000 -0.00047 0.00020 -0.00027 0.00422 D93 0.00406 0.00000 -0.00038 0.00000 -0.00037 0.00369 D94 3.14137 0.00000 -0.00040 0.00023 -0.00017 3.14120 D95 -3.13500 -0.00001 -0.00021 -0.00029 -0.00050 -3.13549 D96 0.00231 -0.00001 -0.00023 -0.00006 -0.00029 0.00202 D97 -0.00531 -0.00001 0.00031 -0.00012 0.00019 -0.00512 D98 3.13402 0.00000 0.00026 0.00004 0.00030 3.13433 D99 3.14057 -0.00001 0.00033 -0.00035 -0.00002 3.14055 D100 -0.00328 -0.00001 0.00029 -0.00019 0.00010 -0.00319 D101 -0.00329 0.00001 0.00011 0.00033 0.00045 -0.00284 D102 3.12274 -0.00001 0.00094 0.00009 0.00103 3.12377 D103 3.14055 0.00001 0.00016 0.00017 0.00033 3.14088 D104 -0.01661 -0.00001 0.00099 -0.00007 0.00092 -0.01570 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.046945 0.001800 NO RMS Displacement 0.008616 0.001200 NO Predicted change in Energy=-2.916800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171129 0.018193 -0.028896 2 6 0 0.073435 0.065872 1.512443 3 6 0 1.519093 0.148444 2.069981 4 6 0 2.339789 1.267633 1.421302 5 7 0 2.370438 1.134547 -0.035296 6 6 0 1.019206 1.163719 -0.588845 7 1 0 1.090710 1.058494 -1.678280 8 1 0 0.516697 2.135177 -0.396616 9 6 0 3.225081 2.139456 -0.647143 10 1 0 4.242459 2.049809 -0.250100 11 1 0 3.267430 1.979685 -1.730508 12 1 0 2.879890 3.177590 -0.467938 13 1 0 1.934950 2.250739 1.731970 14 1 0 3.371012 1.216680 1.791736 15 1 0 2.006001 -0.813807 1.874823 16 1 0 1.498593 0.301805 3.151700 17 6 0 -0.725258 1.297913 1.984868 18 8 0 -0.461335 1.954270 2.972478 19 8 0 -1.796701 1.536263 1.198583 20 6 0 -2.677679 2.612788 1.604567 21 6 0 -3.697574 2.134006 2.626342 22 1 0 -3.200305 1.825778 3.550048 23 1 0 -4.394006 2.946346 2.864458 24 1 0 -4.273153 1.288595 2.236015 25 1 0 -2.072311 3.431561 2.000600 26 1 0 -3.158148 2.931130 0.676129 27 6 0 -0.655634 -1.154487 2.115438 28 6 0 -1.152191 -2.202316 1.329449 29 6 0 -1.787240 -3.300610 1.914667 30 6 0 -1.945046 -3.370672 3.297671 31 6 0 -1.464975 -2.328023 4.092397 32 6 0 -0.830143 -1.233841 3.507242 33 1 0 -0.477128 -0.423048 4.137570 34 1 0 -1.585851 -2.363633 5.172056 35 1 0 -2.439472 -4.225221 3.751811 36 1 0 -2.160426 -4.101375 1.281269 37 1 0 -1.050434 -2.174376 0.250525 38 1 0 0.652092 -0.924254 -0.313978 39 1 0 -0.823954 0.041864 -0.481351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545167 0.000000 3 C 2.497850 1.551642 0.000000 4 C 2.892622 2.566884 1.531963 0.000000 5 N 2.466425 2.968802 2.475758 1.462985 0.000000 6 C 1.531343 2.552482 2.889642 2.407369 1.460512 7 H 2.155998 3.492973 3.880871 3.348334 2.083959 8 H 2.176295 2.850089 3.322048 2.716822 2.137327 9 C 3.769431 4.347003 3.775882 2.412940 1.454171 10 H 4.555450 4.941996 4.051504 2.650573 2.094828 11 H 4.041042 4.937714 4.566601 3.361762 2.095853 12 H 4.184727 4.634748 4.179537 2.740232 2.149592 13 H 3.346039 2.878728 2.169523 1.107659 2.135126 14 H 3.871734 3.503766 2.155958 1.096922 2.084691 15 H 2.771844 2.154058 1.095944 2.156267 2.752717 16 H 3.458148 2.184927 1.092728 2.152838 3.407420 17 C 2.548811 1.542407 2.523020 3.116574 3.700146 18 O 3.627209 2.446166 2.828003 3.274739 4.211601 19 O 2.771929 2.399576 3.698629 4.151182 4.364502 20 C 4.185192 3.750186 4.889017 5.197885 5.509794 21 C 5.147215 4.442799 5.609421 6.217112 6.701045 22 H 5.238585 4.238688 5.222716 5.961185 6.660756 23 H 6.147034 5.484806 6.589702 7.088354 7.579504 24 H 5.147366 4.572902 5.905727 6.662972 7.022811 25 H 4.561026 4.021242 4.866400 4.948212 5.399922 26 H 4.479548 4.399120 5.618073 5.792221 5.856544 27 C 2.580093 1.544157 2.535573 3.914211 4.361473 28 C 2.920091 2.584632 3.634586 4.923708 5.040446 29 C 4.315911 3.867441 4.780370 6.176133 6.384298 30 C 5.198908 4.367052 5.088385 6.587446 7.073124 31 C 5.016634 3.841042 4.373524 5.877050 6.613443 32 C 3.882577 2.546553 3.081451 4.544996 5.329405 33 H 4.239618 2.726436 2.930260 4.262808 5.286543 34 H 5.984143 4.695582 5.057082 6.531837 7.416603 35 H 6.254242 5.453710 6.134145 7.644871 8.136617 36 H 4.911569 4.733870 5.676433 7.006981 7.048188 37 H 2.525401 2.806106 3.912593 4.971092 4.767917 38 H 1.095811 2.156619 2.754203 3.265560 2.696115 39 H 1.093373 2.186572 3.465620 3.889970 3.405446 6 7 8 9 10 6 C 0.000000 7 H 1.096838 0.000000 8 H 1.110494 1.769576 0.000000 9 C 2.412746 2.605237 2.719949 0.000000 10 H 3.359949 3.599433 3.729619 1.095782 0.000000 11 H 2.650228 2.364198 3.061042 1.095902 1.774037 12 H 2.744529 3.025998 2.583872 1.108600 1.782116 13 H 2.721467 3.709986 2.560405 2.708690 3.048536 14 H 3.346784 4.155214 3.712093 2.611693 2.371206 15 H 3.309688 4.119200 4.009235 4.070409 4.209197 16 H 3.868383 4.905880 4.112897 4.559488 4.707075 17 C 3.112099 4.095572 2.813348 4.820877 5.498967 18 O 3.937003 4.984055 3.512843 5.169682 5.702615 19 O 3.356042 4.103870 2.873181 5.384128 6.231682 20 C 4.536278 5.233896 3.799590 6.335362 7.186448 21 C 5.790242 6.527953 5.186363 7.657603 8.445421 22 H 5.947524 6.807125 5.430284 7.681171 8.359788 23 H 6.663777 7.367670 5.950428 8.428101 9.224574 24 H 6.000374 6.644221 5.530832 8.078370 8.903699 25 H 4.626641 5.400954 3.759018 6.061554 6.844794 26 H 4.708948 5.206036 3.910091 6.566842 7.510234 27 C 3.936029 4.726447 4.301937 5.791534 6.313050 28 C 4.441285 4.970907 4.957654 6.474442 7.048247 29 C 5.837290 6.339846 6.340184 7.828189 8.346883 30 C 6.667272 7.320753 7.072645 8.523690 8.958433 31 C 6.346452 7.162453 6.633130 8.026097 8.402231 32 C 5.093753 5.986160 5.329575 6.714379 7.115565 33 H 5.205367 6.202999 5.300099 6.570103 6.902258 34 H 7.239926 8.111846 7.461240 8.791243 9.102057 35 H 7.735918 8.358572 8.148806 9.588903 10.001974 36 H 6.428733 6.778868 6.991199 8.465839 9.009943 37 H 4.016321 4.330847 4.631084 6.139624 6.790367 38 H 2.137745 2.446424 3.063540 4.014671 4.662602 39 H 2.160406 2.476310 2.487264 4.563119 5.454709 11 12 13 14 15 11 H 0.000000 12 H 1.783044 0.000000 13 H 3.719910 2.567403 0.000000 14 H 3.605427 3.031912 1.770628 0.000000 15 H 4.732147 4.709932 3.068696 2.448068 0.000000 16 H 5.457108 4.824925 2.450385 2.488464 1.769878 17 C 5.496398 4.748319 2.836995 4.101625 3.454163 18 O 6.001868 4.949420 2.714579 4.077386 3.867149 19 O 5.866994 5.228934 3.836691 5.211450 4.521135 20 C 6.846011 5.958259 4.628570 6.210540 5.809599 21 C 8.216888 7.343478 5.704284 7.176557 6.464144 22 H 8.351022 7.412178 5.464142 6.829705 6.072842 23 H 8.985864 8.004242 6.466999 8.027327 7.488538 24 H 8.548175 7.876908 6.302406 7.657402 6.631615 25 H 6.673975 5.539176 4.186245 5.880399 5.888259 26 H 6.927136 6.150410 5.245702 6.842065 6.490752 27 C 6.324933 6.159599 4.295781 4.684132 2.694115 28 C 6.810692 6.959286 5.433430 5.688814 3.492787 29 C 8.168140 8.332226 6.686221 6.857739 4.535907 30 C 9.004378 8.963234 7.007572 7.181373 4.916587 31 C 8.652065 8.365781 6.172209 6.422207 4.388412 32 C 7.385857 7.001937 4.789533 5.157298 3.299232 33 H 7.364047 6.741281 4.330608 4.795814 3.382106 34 H 9.490214 9.080613 6.747049 6.986824 5.116162 35 H 10.056114 10.045074 8.071765 8.198653 5.909574 36 H 8.689748 9.024846 7.571300 7.690195 5.340367 37 H 6.310680 6.678861 5.539751 5.781330 3.719044 38 H 4.156851 4.670322 3.989011 4.050945 2.576066 39 H 4.696272 4.852980 4.170068 4.913741 3.780525 16 17 18 19 20 16 H 0.000000 17 C 2.701711 0.000000 18 O 2.569841 1.214839 0.000000 19 O 4.024614 1.350202 2.259343 0.000000 20 C 5.017520 2.384423 2.686448 1.449087 0.000000 21 C 5.534720 3.153603 3.259656 2.451349 1.521000 22 H 4.955888 2.975616 2.802151 2.753782 2.162734 23 H 6.465201 4.117125 4.057312 3.392561 2.155079 24 H 5.926659 3.556785 3.938966 2.696371 2.167429 25 H 4.885874 2.523342 2.392108 2.076379 1.092567 26 H 5.892966 3.209230 3.674272 2.017958 1.092790 27 C 2.799164 2.456860 3.230578 3.063134 4.306044 28 C 4.076503 3.586564 4.522613 3.795983 5.058461 29 C 5.030343 4.720079 5.521843 4.889601 5.988098 30 C 5.036572 5.000702 5.537342 5.339119 6.261401 31 C 4.072302 4.258670 4.538672 4.839102 5.663176 32 C 2.812051 2.956079 3.253620 3.733311 4.672271 33 H 2.323968 2.767201 2.647514 3.770652 4.524912 34 H 4.549747 4.930082 4.974632 5.571547 6.219632 35 H 6.030129 6.046952 6.535021 6.334574 7.171176 36 H 6.022867 5.630903 6.512905 5.649964 6.741814 37 H 4.587574 3.894929 4.980139 3.901867 5.234338 38 H 3.772361 3.481351 4.508482 3.786630 5.222916 39 H 4.319821 2.769411 3.964558 2.449825 3.794338 21 22 23 24 25 21 C 0.000000 22 H 1.093396 0.000000 23 H 1.096180 1.775000 0.000000 24 H 1.094699 1.779396 1.776987 0.000000 25 H 2.171793 2.500340 2.524273 3.080816 0.000000 26 H 2.174791 3.079447 2.513237 2.524757 1.784292 27 C 4.508726 4.173181 5.599400 4.366879 4.801250 28 C 5.192745 5.035015 6.274897 4.769562 5.747837 29 C 5.804387 5.563370 6.835333 5.229133 6.738752 30 C 5.815800 5.351866 6.788946 5.315634 6.925964 31 C 5.200339 4.534267 6.156786 4.940845 6.157701 32 C 4.510049 3.870500 5.530664 4.453428 5.057562 33 H 4.381052 3.580237 5.321237 4.577711 4.687138 34 H 5.582902 4.773734 6.434797 5.401916 6.624127 35 H 6.579459 6.101981 7.485918 6.005181 7.863070 36 H 6.561405 6.431163 7.560802 5.867447 7.567716 37 H 5.586951 5.613380 6.650858 5.130327 5.961001 38 H 6.076021 6.110183 7.109648 5.971365 5.634959 39 H 4.721494 5.008151 5.689967 4.564580 4.382753 26 27 28 29 30 26 H 0.000000 27 C 5.002645 0.000000 28 C 5.550042 1.400819 0.000000 29 C 6.499842 2.434478 1.397146 0.000000 30 C 6.932302 2.823426 2.422308 1.393741 0.000000 31 C 6.495877 2.437331 2.783436 2.406717 1.396128 32 C 5.548135 1.404944 2.405086 2.779184 2.419293 33 H 5.515429 2.157750 3.392204 3.864978 3.398338 34 H 7.121797 3.416175 3.870364 3.395449 2.157885 35 H 7.822384 3.910141 3.408383 2.157640 1.086717 36 H 7.128659 3.412387 2.150648 1.087053 2.155503 37 H 5.539837 2.161930 1.084072 2.140246 3.393605 38 H 5.510193 2.768613 2.754947 4.069922 5.076820 39 H 3.890512 2.864071 2.902255 4.223856 5.213757 31 32 33 34 35 31 C 0.000000 32 C 1.393791 0.000000 33 H 2.146349 1.085964 0.000000 34 H 1.086988 2.149216 2.462783 0.000000 35 H 2.159862 3.405600 4.296059 2.492243 0.000000 36 H 3.395713 3.866182 4.951973 4.299780 2.489334 37 H 3.867225 3.396960 4.301738 4.954186 4.288868 38 H 5.086126 4.110303 4.619808 6.097276 6.081513 39 H 5.190997 4.187641 4.655198 6.190955 6.223952 36 37 38 39 36 H 0.000000 37 H 2.451089 0.000000 38 H 4.533119 2.186336 0.000000 39 H 4.696746 2.344922 1.772035 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.002259 -0.647758 -1.288219 2 6 0 0.237181 -0.393330 0.029910 3 6 0 0.984480 -1.152618 1.158014 4 6 0 2.483723 -0.839204 1.188850 5 7 0 3.114817 -1.111258 -0.102674 6 6 0 2.493068 -0.321264 -1.162124 7 1 0 2.994151 -0.558824 -2.108451 8 1 0 2.628818 0.768385 -0.996494 9 6 0 4.553270 -0.904616 -0.050092 10 1 0 4.991622 -1.554650 0.715441 11 1 0 5.000565 -1.166668 -1.015627 12 1 0 4.838452 0.140236 0.186442 13 1 0 2.635341 0.212168 1.502757 14 1 0 2.966208 -1.469972 1.945539 15 1 0 0.845041 -2.225820 0.985132 16 1 0 0.548811 -0.909092 2.130096 17 6 0 0.193940 1.110323 0.370758 18 8 0 0.282660 1.566325 1.493266 19 8 0 -0.010789 1.870467 -0.726197 20 6 0 -0.167300 3.295226 -0.513084 21 6 0 -1.605396 3.644797 -0.162197 22 1 0 -1.888285 3.193713 0.792796 23 1 0 -1.712367 4.732234 -0.074747 24 1 0 -2.292811 3.291116 -0.937268 25 1 0 0.521875 3.610392 0.273943 26 1 0 0.134854 3.743539 -1.462773 27 6 0 -1.237916 -0.846796 -0.023749 28 6 0 -1.802863 -1.448181 -1.155765 29 6 0 -3.136445 -1.864804 -1.157738 30 6 0 -3.934829 -1.682471 -0.029975 31 6 0 -3.387976 -1.074217 1.101464 32 6 0 -2.056945 -0.660688 1.102494 33 1 0 -1.651035 -0.174061 1.984395 34 1 0 -3.998677 -0.918284 1.987055 35 1 0 -4.972090 -2.006564 -0.032695 36 1 0 -3.548545 -2.331568 -2.048799 37 1 0 -1.209673 -1.598415 -2.050621 38 1 0 0.912748 -1.710949 -1.538049 39 1 0 0.566802 -0.068841 -2.107181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5536270 0.3273023 0.2519625 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.8043944373 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001674 0.000108 -0.000594 Ang= 0.20 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) = -789.452267423 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000014742 0.000012760 -0.000036793 2 6 0.000107974 -0.000012234 0.000111315 3 6 -0.000038432 -0.000013845 -0.000046539 4 6 -0.000009719 0.000009643 0.000019171 5 7 0.000001705 -0.000000072 -0.000016530 6 6 -0.000019723 -0.000016404 0.000001968 7 1 0.000006068 -0.000006266 -0.000006293 8 1 0.000010772 -0.000008125 -0.000008094 9 6 0.000009894 -0.000004202 0.000007014 10 1 0.000004583 0.000002996 -0.000002707 11 1 -0.000002470 -0.000004994 -0.000003459 12 1 -0.000001687 0.000000185 -0.000000733 13 1 -0.000012814 0.000013477 -0.000005423 14 1 -0.000001351 0.000000833 -0.000005590 15 1 0.000004395 0.000002535 0.000015450 16 1 -0.000000259 -0.000000868 0.000015920 17 6 -0.000041379 0.000048863 -0.000062903 18 8 0.000012644 0.000004254 0.000007477 19 8 0.000064011 -0.000021600 0.000012818 20 6 -0.000080674 0.000038604 0.000055546 21 6 0.000006919 -0.000021120 0.000018879 22 1 -0.000012205 -0.000009383 -0.000003089 23 1 -0.000007249 0.000012551 -0.000015002 24 1 0.000002556 -0.000001325 -0.000006403 25 1 0.000018018 0.000004099 -0.000023360 26 1 -0.000000967 -0.000005899 -0.000007311 27 6 -0.000089190 -0.000106976 -0.000248967 28 6 0.000031131 0.000038783 0.000054258 29 6 -0.000021219 -0.000006863 0.000020933 30 6 0.000006417 0.000027690 -0.000017079 31 6 0.000007554 0.000022318 0.000008796 32 6 0.000020997 -0.000008983 0.000162861 33 1 -0.000002652 0.000057481 -0.000031377 34 1 -0.000005750 -0.000003547 0.000007048 35 1 0.000001701 -0.000013153 0.000002619 36 1 0.000004202 -0.000014358 0.000016462 37 1 0.000001987 0.000015530 -0.000007277 38 1 0.000014393 0.000000850 0.000002594 39 1 -0.000004926 -0.000033232 0.000013804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248967 RMS 0.000039535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142233 RMS 0.000023650 Search for a local minimum. Step number 18 out of a maximum of 227 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 13 14 15 16 17 18 DE= -4.81D-06 DEPred=-2.92D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 8.3023D-01 9.1157D-02 Trust test= 1.65D+00 RLast= 3.04D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00309 0.00314 0.00348 0.00412 0.00545 Eigenvalues --- 0.00622 0.00943 0.01048 0.01911 0.02041 Eigenvalues --- 0.02121 0.02260 0.02785 0.02806 0.02835 Eigenvalues --- 0.02859 0.02867 0.02874 0.02879 0.02897 Eigenvalues --- 0.03750 0.04135 0.04302 0.04588 0.04925 Eigenvalues --- 0.04989 0.05091 0.05276 0.05484 0.05504 Eigenvalues --- 0.05677 0.05820 0.05825 0.06760 0.07132 Eigenvalues --- 0.07342 0.07556 0.08041 0.08126 0.08228 Eigenvalues --- 0.08971 0.09277 0.09482 0.09832 0.11649 Eigenvalues --- 0.12276 0.13371 0.13825 0.15381 0.15573 Eigenvalues --- 0.15942 0.15983 0.15985 0.15998 0.16000 Eigenvalues --- 0.16005 0.16008 0.16018 0.16062 0.16084 Eigenvalues --- 0.16334 0.18264 0.19653 0.21180 0.22003 Eigenvalues --- 0.22022 0.23784 0.24849 0.25471 0.26696 Eigenvalues --- 0.26892 0.27222 0.27796 0.28476 0.29038 Eigenvalues --- 0.29599 0.30774 0.31110 0.31709 0.31801 Eigenvalues --- 0.31880 0.31915 0.31957 0.31993 0.32071 Eigenvalues --- 0.32094 0.32126 0.32133 0.32135 0.32153 Eigenvalues --- 0.32175 0.32411 0.32594 0.32727 0.33216 Eigenvalues --- 0.33246 0.33537 0.34334 0.34969 0.35588 Eigenvalues --- 0.36231 0.37415 0.38713 0.50414 0.50699 Eigenvalues --- 0.51003 0.56044 0.56579 0.56995 0.59078 Eigenvalues --- 0.98541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.01503251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15702 -0.02339 -0.37163 0.17605 0.06195 Iteration 1 RMS(Cart)= 0.00423175 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91994 0.00003 0.00013 -0.00016 -0.00003 2.91991 R2 2.89382 0.00000 -0.00006 0.00011 0.00005 2.89387 R3 2.07078 0.00000 0.00003 0.00001 0.00004 2.07083 R4 2.06618 0.00000 -0.00003 0.00004 0.00002 2.06619 R5 2.93218 -0.00004 -0.00024 0.00009 -0.00014 2.93203 R6 2.91473 0.00006 0.00003 0.00011 0.00014 2.91487 R7 2.91803 0.00000 -0.00030 0.00028 -0.00002 2.91801 R8 2.89499 0.00000 -0.00005 0.00005 0.00000 2.89499 R9 2.07103 0.00000 -0.00003 0.00003 0.00000 2.07103 R10 2.06496 0.00001 0.00004 -0.00002 0.00002 2.06497 R11 2.76464 0.00001 0.00003 0.00004 0.00007 2.76471 R12 2.09317 0.00001 -0.00006 0.00002 -0.00004 2.09313 R13 2.07288 0.00000 -0.00004 0.00003 -0.00001 2.07287 R14 2.75997 0.00000 0.00003 -0.00001 0.00002 2.75999 R15 2.74798 0.00000 0.00000 -0.00001 0.00000 2.74798 R16 2.07272 0.00001 -0.00004 0.00005 0.00001 2.07273 R17 2.09853 -0.00001 0.00000 0.00000 0.00000 2.09853 R18 2.07073 0.00000 -0.00001 0.00001 0.00000 2.07073 R19 2.07095 0.00000 -0.00003 0.00003 0.00000 2.07095 R20 2.09495 0.00000 -0.00001 0.00000 0.00000 2.09495 R21 2.29571 0.00001 0.00004 0.00001 0.00005 2.29576 R22 2.55151 -0.00004 -0.00004 -0.00011 -0.00015 2.55136 R23 2.73838 0.00007 0.00006 0.00024 0.00030 2.73868 R24 2.87427 0.00002 -0.00003 0.00007 0.00004 2.87431 R25 2.06465 0.00001 -0.00001 0.00002 0.00001 2.06466 R26 2.06507 0.00000 -0.00003 0.00001 -0.00002 2.06505 R27 2.06622 0.00000 -0.00004 -0.00001 -0.00005 2.06617 R28 2.07148 0.00001 -0.00006 0.00009 0.00003 2.07151 R29 2.06868 0.00000 0.00001 -0.00002 -0.00001 2.06867 R30 2.64716 -0.00008 -0.00009 -0.00010 -0.00019 2.64697 R31 2.65496 0.00010 0.00006 0.00017 0.00023 2.65519 R32 2.64022 0.00002 0.00004 0.00001 0.00004 2.64027 R33 2.04860 0.00001 -0.00006 0.00006 0.00001 2.04861 R34 2.63379 0.00000 0.00009 -0.00009 0.00001 2.63379 R35 2.05423 0.00000 -0.00003 0.00002 -0.00001 2.05422 R36 2.63830 0.00002 0.00004 -0.00002 0.00003 2.63833 R37 2.05360 0.00001 -0.00004 0.00005 0.00001 2.05361 R38 2.63388 -0.00001 0.00008 -0.00008 0.00000 2.63389 R39 2.05411 0.00000 -0.00003 0.00001 -0.00002 2.05409 R40 2.05218 0.00002 -0.00004 0.00008 0.00004 2.05222 A1 1.95701 0.00000 0.00007 -0.00003 0.00003 1.95705 A2 1.88999 0.00000 0.00008 -0.00025 -0.00017 1.88982 A3 1.93326 -0.00001 0.00013 -0.00016 -0.00003 1.93323 A4 1.88090 0.00000 -0.00045 0.00027 -0.00018 1.88072 A5 1.91401 0.00001 0.00024 0.00013 0.00037 1.91438 A6 1.88643 0.00000 -0.00009 0.00005 -0.00004 1.88639 A7 1.87671 -0.00001 0.00004 -0.00014 -0.00010 1.87661 A8 1.94220 0.00005 0.00032 -0.00035 -0.00004 1.94216 A9 1.97686 -0.00001 -0.00015 0.00014 -0.00001 1.97686 A10 1.90698 -0.00002 -0.00019 0.00039 0.00020 1.90718 A11 1.91946 0.00003 0.00009 0.00024 0.00032 1.91978 A12 1.84127 -0.00003 -0.00011 -0.00025 -0.00036 1.84090 A13 1.96693 0.00001 -0.00011 0.00005 -0.00005 1.96688 A14 1.87887 0.00001 -0.00005 0.00015 0.00010 1.87897 A15 1.92377 -0.00001 -0.00005 0.00010 0.00005 1.92382 A16 1.90501 -0.00001 0.00016 -0.00009 0.00007 1.90508 A17 1.90359 0.00000 0.00008 -0.00010 -0.00002 1.90357 A18 1.88372 0.00000 -0.00001 -0.00013 -0.00015 1.88357 A19 1.94588 0.00000 0.00002 -0.00005 -0.00003 1.94585 A20 1.91118 0.00000 0.00005 -0.00003 0.00001 1.91120 A21 1.90361 0.00000 -0.00014 0.00013 -0.00001 1.90360 A22 1.94727 0.00001 0.00004 -0.00003 0.00001 1.94728 A23 1.88842 -0.00001 -0.00012 0.00004 -0.00008 1.88833 A24 1.86514 0.00000 0.00014 -0.00005 0.00010 1.86524 A25 1.93495 0.00000 0.00003 0.00004 0.00007 1.93502 A26 1.94805 -0.00001 -0.00004 -0.00003 -0.00006 1.94798 A27 1.95031 0.00001 0.00005 0.00005 0.00010 1.95042 A28 1.93783 0.00000 -0.00009 -0.00008 -0.00017 1.93766 A29 1.90448 0.00001 -0.00001 0.00002 0.00001 1.90450 A30 1.91824 0.00000 0.00005 0.00018 0.00023 1.91846 A31 1.89043 0.00000 -0.00006 0.00004 -0.00003 1.89041 A32 1.95036 -0.00001 0.00013 -0.00015 -0.00002 1.95034 A33 1.86018 0.00000 -0.00002 0.00000 -0.00002 1.86016 A34 1.91418 0.00001 0.00003 0.00000 0.00003 1.91421 A35 1.91549 0.00000 -0.00003 0.00004 0.00001 1.91549 A36 1.97807 0.00000 0.00003 -0.00004 -0.00001 1.97807 A37 1.88640 0.00000 0.00000 -0.00001 0.00000 1.88639 A38 1.88298 0.00000 -0.00005 0.00001 -0.00004 1.88294 A39 1.88426 0.00000 0.00001 0.00000 0.00001 1.88427 A40 2.17496 -0.00006 -0.00002 -0.00007 -0.00008 2.17487 A41 1.95363 0.00009 0.00003 0.00002 0.00004 1.95368 A42 2.15369 -0.00003 -0.00003 0.00004 0.00002 2.15371 A43 2.03804 -0.00003 0.00001 -0.00003 -0.00002 2.03802 A44 1.94123 0.00000 -0.00013 0.00015 0.00002 1.94124 A45 1.89804 -0.00002 0.00000 -0.00016 -0.00016 1.89788 A46 1.81902 0.00000 -0.00009 -0.00002 -0.00011 1.81892 A47 1.94328 0.00003 0.00025 0.00011 0.00036 1.94364 A48 1.94725 0.00000 -0.00001 -0.00008 -0.00009 1.94716 A49 1.91056 -0.00001 -0.00004 -0.00001 -0.00005 1.91051 A50 1.92976 0.00002 0.00018 0.00002 0.00020 1.92996 A51 1.91630 -0.00002 -0.00029 0.00015 -0.00013 1.91616 A52 1.93492 -0.00001 0.00002 -0.00014 -0.00012 1.93480 A53 1.89055 0.00000 0.00016 -0.00004 0.00011 1.89067 A54 1.89932 -0.00001 -0.00001 -0.00003 -0.00004 1.89927 A55 1.89201 0.00001 -0.00006 0.00005 -0.00001 1.89199 A56 2.14054 0.00011 0.00019 0.00036 0.00055 2.14109 A57 2.08304 -0.00014 -0.00040 -0.00034 -0.00074 2.08230 A58 2.05960 0.00004 0.00021 -0.00002 0.00019 2.05978 A59 2.11076 -0.00002 -0.00014 0.00001 -0.00013 2.11064 A60 2.10120 -0.00001 -0.00008 0.00000 -0.00008 2.10111 A61 2.07123 0.00003 0.00021 0.00000 0.00021 2.07144 A62 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A63 2.08409 0.00001 0.00002 0.00009 0.00012 2.08421 A64 2.09704 -0.00001 -0.00003 -0.00009 -0.00012 2.09691 A65 2.08102 0.00003 0.00010 0.00004 0.00014 2.08116 A66 2.10102 -0.00003 -0.00010 -0.00008 -0.00018 2.10084 A67 2.10114 0.00000 0.00000 0.00003 0.00004 2.10117 A68 2.09892 -0.00002 -0.00009 -0.00003 -0.00012 2.09880 A69 2.09751 0.00000 0.00004 -0.00007 -0.00002 2.09748 A70 2.08675 0.00002 0.00005 0.00010 0.00014 2.08690 A71 2.11393 -0.00002 -0.00008 -0.00001 -0.00009 2.11384 A72 2.08570 -0.00004 -0.00017 -0.00019 -0.00036 2.08535 A73 2.08346 0.00006 0.00025 0.00019 0.00044 2.08390 D1 -0.91614 0.00000 -0.00004 -0.00030 -0.00033 -0.91648 D2 1.17165 0.00000 -0.00006 -0.00011 -0.00017 1.17148 D3 -3.04057 -0.00002 -0.00008 -0.00059 -0.00067 -3.04124 D4 1.15684 0.00000 -0.00051 -0.00014 -0.00065 1.15619 D5 -3.03856 -0.00001 -0.00053 0.00004 -0.00049 -3.03905 D6 -0.96759 -0.00002 -0.00055 -0.00043 -0.00099 -0.96858 D7 -3.06061 -0.00001 -0.00049 -0.00033 -0.00082 -3.06143 D8 -0.97282 -0.00002 -0.00051 -0.00014 -0.00065 -0.97348 D9 1.09814 -0.00003 -0.00053 -0.00062 -0.00115 1.09699 D10 1.01782 -0.00001 -0.00016 0.00027 0.00012 1.01793 D11 3.10021 0.00000 -0.00029 0.00028 -0.00001 3.10019 D12 -1.14906 0.00000 -0.00030 0.00040 0.00010 -1.14896 D13 -1.06051 -0.00001 0.00000 0.00042 0.00042 -1.06009 D14 1.02188 0.00000 -0.00014 0.00043 0.00029 1.02217 D15 3.05580 0.00000 -0.00014 0.00055 0.00040 3.05620 D16 -3.11005 -0.00001 0.00023 0.00014 0.00037 -3.10968 D17 -1.02766 0.00000 0.00009 0.00015 0.00024 -1.02742 D18 1.00626 0.00000 0.00009 0.00027 0.00035 1.00661 D19 0.89554 0.00001 0.00008 0.00018 0.00026 0.89580 D20 -1.20605 0.00001 -0.00001 0.00016 0.00015 -1.20590 D21 3.02665 0.00001 0.00007 0.00017 0.00024 3.02689 D22 -1.21454 -0.00003 -0.00021 0.00046 0.00025 -1.21429 D23 2.96705 -0.00003 -0.00031 0.00044 0.00013 2.96719 D24 0.91657 -0.00003 -0.00023 0.00045 0.00022 0.91679 D25 3.05537 0.00001 -0.00002 0.00041 0.00039 3.05576 D26 0.95378 0.00000 -0.00011 0.00039 0.00028 0.95406 D27 -1.09671 0.00001 -0.00004 0.00040 0.00037 -1.09634 D28 -2.48563 -0.00001 0.00188 0.00287 0.00475 -2.48088 D29 0.70045 0.00004 0.00216 0.00313 0.00529 0.70574 D30 -0.41592 -0.00001 0.00200 0.00273 0.00473 -0.41119 D31 2.77015 0.00004 0.00228 0.00299 0.00528 2.77543 D32 1.64693 0.00000 0.00194 0.00307 0.00501 1.65195 D33 -1.45018 0.00005 0.00223 0.00333 0.00556 -1.44462 D34 0.01796 -0.00001 0.00130 -0.00057 0.00073 0.01870 D35 -3.12876 0.00000 0.00130 -0.00057 0.00072 -3.12803 D36 -2.08234 -0.00001 0.00129 -0.00065 0.00063 -2.08171 D37 1.05412 0.00000 0.00128 -0.00066 0.00062 1.05475 D38 2.14637 0.00002 0.00153 -0.00109 0.00043 2.14680 D39 -1.00035 0.00003 0.00152 -0.00110 0.00042 -0.99992 D40 -0.97118 -0.00002 -0.00016 0.00005 -0.00010 -0.97128 D41 1.19232 -0.00001 -0.00005 -0.00004 -0.00010 1.19222 D42 -3.05547 -0.00001 0.00007 -0.00004 0.00002 -3.05545 D43 1.11534 -0.00001 -0.00019 0.00022 0.00003 1.11537 D44 -3.00435 0.00000 -0.00008 0.00012 0.00004 -3.00431 D45 -0.96895 0.00001 0.00004 0.00012 0.00016 -0.96879 D46 -3.11363 -0.00001 -0.00007 -0.00005 -0.00012 -3.11375 D47 -0.95013 -0.00001 0.00003 -0.00015 -0.00011 -0.95024 D48 1.08526 0.00000 0.00015 -0.00014 0.00001 1.08527 D49 1.02541 0.00000 0.00011 -0.00013 -0.00002 1.02540 D50 -3.07134 0.00001 0.00018 -0.00005 0.00013 -3.07121 D51 -1.11756 0.00000 0.00001 -0.00003 -0.00002 -1.11758 D52 1.06887 0.00000 0.00007 0.00005 0.00012 1.06900 D53 3.11869 0.00000 -0.00012 0.00002 -0.00010 3.11860 D54 -0.97806 0.00000 -0.00005 0.00010 0.00005 -0.97801 D55 -1.04809 0.00001 0.00011 -0.00003 0.00008 -1.04801 D56 -3.13888 0.00000 0.00021 -0.00002 0.00018 -3.13869 D57 1.10041 0.00000 0.00020 0.00004 0.00024 1.10065 D58 3.04994 0.00001 0.00009 -0.00006 0.00003 3.04997 D59 0.95915 0.00000 0.00019 -0.00006 0.00013 0.95929 D60 -1.08475 0.00001 0.00018 0.00000 0.00019 -1.08456 D61 1.02037 0.00000 0.00002 0.00007 0.00009 1.02046 D62 3.09022 0.00000 0.00002 0.00009 0.00011 3.09034 D63 -1.08501 0.00000 0.00003 0.00009 0.00012 -1.08488 D64 -3.08493 0.00000 0.00007 0.00015 0.00022 -3.08471 D65 -1.01508 0.00000 0.00008 0.00016 0.00024 -1.01484 D66 1.09288 0.00000 0.00009 0.00017 0.00025 1.09313 D67 3.06538 -0.00008 -0.00150 -0.00165 -0.00315 3.06223 D68 -0.03237 -0.00003 -0.00122 -0.00139 -0.00261 -0.03498 D69 -1.47726 -0.00001 0.00022 -0.00003 0.00020 -1.47706 D70 0.66887 0.00001 0.00045 0.00010 0.00055 0.66942 D71 2.70543 0.00000 0.00036 0.00000 0.00036 2.70579 D72 1.12488 0.00000 -0.00087 0.00092 0.00004 1.12492 D73 -3.07327 0.00001 -0.00074 0.00097 0.00023 -3.07304 D74 -0.98318 0.00000 -0.00099 0.00104 0.00005 -0.98314 D75 -0.99505 0.00000 -0.00096 0.00095 -0.00001 -0.99506 D76 1.08999 0.00001 -0.00083 0.00100 0.00017 1.09016 D77 -3.10311 0.00000 -0.00107 0.00107 -0.00001 -3.10312 D78 -3.13533 -0.00001 -0.00108 0.00094 -0.00014 -3.13546 D79 -1.05029 0.00000 -0.00095 0.00099 0.00005 -1.05024 D80 1.03980 -0.00001 -0.00119 0.00106 -0.00014 1.03966 D81 3.12314 0.00000 0.00003 -0.00007 -0.00004 3.12310 D82 -0.01932 0.00000 -0.00025 -0.00003 -0.00028 -0.01960 D83 -0.01339 0.00000 0.00003 -0.00006 -0.00003 -0.01342 D84 3.12733 0.00000 -0.00024 -0.00003 -0.00027 3.12707 D85 -3.12474 0.00000 -0.00004 0.00002 -0.00002 -3.12475 D86 0.03186 0.00001 0.00005 0.00036 0.00041 0.03227 D87 0.01196 0.00000 -0.00004 0.00002 -0.00002 0.01194 D88 -3.11462 0.00002 0.00005 0.00035 0.00040 -3.11422 D89 0.00576 0.00000 -0.00007 0.00008 0.00000 0.00576 D90 -3.13822 0.00000 0.00004 0.00012 0.00016 -3.13806 D91 -3.13498 0.00000 0.00020 0.00004 0.00024 -3.13474 D92 0.00422 0.00001 0.00031 0.00009 0.00040 0.00462 D93 0.00369 0.00000 0.00011 -0.00005 0.00007 0.00376 D94 3.14120 0.00000 0.00007 0.00001 0.00008 3.14128 D95 -3.13549 0.00000 0.00000 -0.00009 -0.00009 -3.13559 D96 0.00202 0.00000 -0.00004 -0.00003 -0.00008 0.00194 D97 -0.00512 0.00000 -0.00012 0.00000 -0.00012 -0.00524 D98 3.13433 0.00000 -0.00011 -0.00008 -0.00019 3.13414 D99 3.14055 0.00000 -0.00008 -0.00005 -0.00013 3.14042 D100 -0.00319 -0.00001 -0.00007 -0.00013 -0.00020 -0.00338 D101 -0.00284 0.00000 0.00009 0.00001 0.00010 -0.00274 D102 3.12377 -0.00001 -0.00001 -0.00033 -0.00033 3.12343 D103 3.14088 0.00000 0.00008 0.00009 0.00017 3.14105 D104 -0.01570 -0.00001 -0.00002 -0.00025 -0.00026 -0.01596 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.016444 0.001800 NO RMS Displacement 0.004232 0.001200 NO Predicted change in Energy=-6.275125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173065 0.018710 -0.030405 2 6 0 0.074218 0.066965 1.510827 3 6 0 1.519479 0.148869 2.069277 4 6 0 2.341093 1.267609 1.420982 5 7 0 2.372676 1.134227 -0.035605 6 6 0 1.021864 1.163824 -0.590180 7 1 0 1.094163 1.058162 -1.679523 8 1 0 0.519701 2.135613 -0.398719 9 6 0 3.228309 2.138586 -0.646969 10 1 0 4.245382 2.048409 -0.249259 11 1 0 3.271279 1.978716 -1.730295 12 1 0 2.883614 3.176934 -0.468051 13 1 0 1.936468 2.250922 1.731194 14 1 0 3.372061 1.216205 1.792046 15 1 0 2.006090 -0.813647 1.874685 16 1 0 1.498402 0.302371 3.150973 17 6 0 -0.724357 1.299584 1.982182 18 8 0 -0.458057 1.958964 2.967169 19 8 0 -1.798738 1.534241 1.198934 20 6 0 -2.681834 2.608487 1.606923 21 6 0 -3.697145 2.127343 2.632180 22 1 0 -3.196321 1.821283 3.554655 23 1 0 -4.395382 2.937769 2.871598 24 1 0 -4.271248 1.279894 2.244128 25 1 0 -2.077575 3.429432 2.000157 26 1 0 -3.166188 2.924509 0.679724 27 6 0 -0.656442 -1.152525 2.113625 28 6 0 -1.152819 -2.200833 1.328343 29 6 0 -1.789207 -3.297992 1.914290 30 6 0 -1.948458 -3.366238 3.297223 31 6 0 -1.468623 -2.322972 4.091307 32 6 0 -0.832407 -1.229954 3.505475 33 1 0 -0.479658 -0.418210 4.134765 34 1 0 -1.590851 -2.357242 5.170850 35 1 0 -2.443877 -4.220011 3.751753 36 1 0 -2.162199 -4.099419 1.281628 37 1 0 -1.050050 -2.173991 0.249484 38 1 0 0.654323 -0.923881 -0.314600 39 1 0 -0.821709 0.041982 -0.483582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545152 0.000000 3 C 2.497687 1.551565 0.000000 4 C 2.892511 2.566776 1.531965 0.000000 5 N 2.466312 2.968739 2.475764 1.463023 0.000000 6 C 1.531370 2.552521 2.889718 2.407470 1.460522 7 H 2.156032 3.493006 3.880878 3.348408 2.083950 8 H 2.176485 2.850285 3.322306 2.717023 2.137322 9 C 3.769422 4.346952 3.775853 2.412918 1.454170 10 H 4.555364 4.941925 4.051469 2.650598 2.094851 11 H 4.041061 4.937698 4.566606 3.361765 2.095858 12 H 4.184852 4.634713 4.179483 2.740127 2.149585 13 H 3.345981 2.878577 2.169518 1.107635 2.135149 14 H 3.871550 3.503656 2.155951 1.096917 2.084658 15 H 2.771672 2.154066 1.095943 2.156316 2.752782 16 H 3.458056 2.184902 1.092737 2.152831 3.407437 17 C 2.548825 1.542481 2.523199 3.116560 3.700057 18 O 3.626065 2.446203 2.827243 3.271682 4.208313 19 O 2.774187 2.399612 3.699638 4.154347 4.368615 20 C 4.187867 3.750252 4.890248 5.202146 5.515380 21 C 5.149196 4.441370 5.607530 6.218236 6.704185 22 H 5.239722 4.236896 5.219395 5.960039 6.661512 23 H 6.149246 5.483660 6.588419 7.090402 7.583614 24 H 5.149369 4.570776 5.902737 6.663390 7.025676 25 H 4.563068 4.021920 4.868848 4.953136 5.405279 26 H 4.483141 4.399604 5.620544 5.798700 5.864795 27 C 2.580066 1.544146 2.535789 3.914335 4.361649 28 C 2.920709 2.584924 3.634730 4.924032 5.041042 29 C 4.316580 3.867567 4.780405 6.176361 6.384977 30 C 5.199216 4.366843 5.088263 6.587342 7.073482 31 C 5.016685 3.840708 4.373483 5.876806 6.613563 32 C 3.882343 2.546093 3.081426 4.544671 5.329274 33 H 4.238583 2.725294 2.929909 4.261835 5.285628 34 H 5.984112 4.695211 5.057123 6.531557 7.416676 35 H 6.254588 5.453506 6.134006 7.644764 8.137023 36 H 4.912624 4.734221 5.676539 7.007428 7.049202 37 H 2.526319 2.806573 3.912775 4.971606 4.768715 38 H 1.095835 2.156498 2.753572 3.264976 2.695624 39 H 1.093383 2.186544 3.465498 3.890095 3.405552 6 7 8 9 10 6 C 0.000000 7 H 1.096841 0.000000 8 H 1.110495 1.769566 0.000000 9 C 2.412838 2.605392 2.719963 0.000000 10 H 3.360027 3.599503 3.729697 1.095783 0.000000 11 H 2.650241 2.364282 3.060864 1.095902 1.774035 12 H 2.744747 3.026383 2.584036 1.108599 1.782091 13 H 2.721591 3.710140 2.560675 2.708713 3.048653 14 H 3.346815 4.155188 3.712240 2.611560 2.371113 15 H 3.309781 4.119184 4.009470 4.070410 4.209148 16 H 3.868517 4.905948 4.113265 4.559455 4.707029 17 C 3.112036 4.095532 2.813417 4.820781 5.498942 18 O 3.934100 4.981222 3.509475 5.165613 5.698749 19 O 3.360645 4.108655 2.879115 5.389230 6.236426 20 C 4.542212 5.240457 3.807366 6.342762 7.193429 21 C 5.794913 6.533802 5.193092 7.662562 8.449417 22 H 5.950210 6.810817 5.434776 7.683111 8.360639 23 H 6.669133 7.374328 5.957891 8.434433 9.230032 24 H 6.005315 6.650702 5.538057 8.083263 8.907332 25 H 4.631344 5.405820 3.764893 6.068440 6.851779 26 H 4.717250 5.215351 3.920608 6.577795 7.520766 27 C 3.936083 4.726492 4.301980 5.791682 6.313246 28 C 4.441948 4.971644 4.958309 6.475084 7.048791 29 C 5.838005 6.340772 6.340751 7.828914 8.347527 30 C 6.667548 7.321261 7.072635 8.524006 8.958772 31 C 6.346385 7.162571 6.632703 8.026079 8.402341 32 C 5.093416 5.985930 5.328975 6.714110 7.115450 33 H 5.204086 6.201817 5.298416 6.568958 6.901440 34 H 7.239728 8.111837 7.460581 8.791120 9.102140 35 H 7.736242 8.359163 8.148814 9.589276 10.002368 36 H 6.429903 6.780336 6.992265 8.466981 9.010909 37 H 4.017322 4.331920 4.632167 6.140547 6.791097 38 H 2.137649 2.446420 3.063609 4.014297 4.662025 39 H 2.160707 2.476583 2.487945 4.563452 5.454912 11 12 13 14 15 11 H 0.000000 12 H 1.783050 0.000000 13 H 3.719908 2.567345 0.000000 14 H 3.605338 3.031678 1.770669 0.000000 15 H 4.732216 4.709904 3.068716 2.448062 0.000000 16 H 5.457106 4.824859 2.450413 2.488448 1.769790 17 C 5.496254 4.748214 2.836905 4.101676 3.454365 18 O 5.997875 4.944791 2.710466 4.074606 3.866900 19 O 5.872224 5.234664 3.840403 5.214412 4.521718 20 C 6.853699 5.966814 4.633790 6.214689 5.810277 21 C 8.222664 7.349793 5.706544 7.177024 6.461432 22 H 8.353761 7.415225 5.463984 6.827632 6.068792 23 H 8.993046 8.012130 6.470286 8.028847 7.486374 24 H 8.554185 7.883319 6.304105 7.656932 6.627546 25 H 6.680650 5.547000 4.192109 5.885595 5.890313 26 H 6.938565 6.162890 5.253228 6.848668 6.492626 27 C 6.325139 6.159648 4.295682 4.684350 2.694625 28 C 6.811501 6.959900 5.433609 5.689087 3.493062 29 C 8.169159 8.332795 6.686151 6.857959 4.536278 30 C 9.005006 8.963220 7.006967 7.181384 4.917092 31 C 8.652297 8.365326 6.171328 6.422196 4.389203 32 C 7.385735 7.001313 4.788658 5.157236 3.299978 33 H 7.362996 6.739627 4.328866 4.795350 3.382791 34 H 9.490344 9.079931 6.745991 6.986869 5.117165 35 H 10.056843 10.045084 8.071125 8.198661 5.910069 36 H 8.691265 9.025902 7.571526 7.690541 5.340660 37 H 6.311766 6.679893 5.540272 5.781695 3.719114 38 H 4.156648 4.670114 3.988551 4.050189 2.575344 39 H 4.696571 4.853616 4.170394 4.913755 3.780208 16 17 18 19 20 16 H 0.000000 17 C 2.702067 0.000000 18 O 2.570179 1.214865 0.000000 19 O 4.024810 1.350124 2.259307 0.000000 20 C 5.017632 2.384484 2.686509 1.449247 0.000000 21 C 5.531128 3.153593 3.260714 2.451512 1.521022 22 H 4.950806 2.975810 2.803959 2.754097 2.162879 23 H 6.462203 4.117175 4.058290 3.392676 2.155011 24 H 5.921721 3.556605 3.940095 2.696373 2.167354 25 H 4.887792 2.523446 2.391700 2.076405 1.092572 26 H 5.894156 3.209254 3.674051 2.018005 1.092779 27 C 2.799316 2.456568 3.232531 3.059446 4.301647 28 C 4.076394 3.586643 4.524638 3.792721 5.054211 29 C 5.029948 4.719769 5.524138 4.884905 5.981450 30 C 5.035964 4.999766 5.539676 5.332910 6.252383 31 C 4.071842 4.257377 4.540915 4.832483 5.653613 32 C 2.811826 2.954769 3.255627 3.727559 4.664602 33 H 2.323748 2.764834 2.648529 3.764457 4.516687 34 H 4.549388 4.928569 4.976853 5.564438 6.208887 35 H 6.029465 6.045996 6.537491 6.328073 7.161376 36 H 6.022475 5.630932 6.515301 5.645978 6.735862 37 H 4.587551 3.895387 4.981725 3.900381 5.232347 38 H 3.771786 3.481345 4.507571 3.788226 5.224923 39 H 4.319805 2.769663 3.964183 2.451996 3.797002 21 22 23 24 25 21 C 0.000000 22 H 1.093369 0.000000 23 H 1.096196 1.775064 0.000000 24 H 1.094692 1.779340 1.776985 0.000000 25 H 2.172072 2.500840 2.524553 3.080947 0.000000 26 H 2.174735 3.079487 2.513046 2.524534 1.784255 27 C 4.502478 4.167864 5.593272 4.358958 4.798628 28 C 5.187166 5.030883 6.269057 4.762217 5.745119 29 C 5.795676 5.556774 6.825928 5.217888 6.734149 30 C 5.803415 5.341705 6.775625 5.300085 6.919552 31 C 5.186586 4.521923 6.142394 4.924167 6.150926 32 C 4.498979 3.860124 5.519647 4.440266 5.052357 33 H 4.369191 3.568209 5.309527 4.564452 4.681265 34 H 5.567120 4.759169 6.417873 5.383213 6.616328 35 H 6.566052 6.091162 7.471068 5.988420 7.855970 36 H 6.553825 6.425790 7.552292 5.857602 7.563534 37 H 5.584427 5.611849 6.648068 5.126796 5.959783 38 H 6.076903 6.110198 7.110816 5.972014 5.636728 39 H 4.724917 5.011193 5.693325 4.568604 4.384174 26 27 28 29 30 26 H 0.000000 27 C 4.997709 0.000000 28 C 5.544681 1.400717 0.000000 29 C 6.491513 2.434321 1.397169 0.000000 30 C 6.921536 2.823250 2.422333 1.393744 0.000000 31 C 6.485113 2.437378 2.783634 2.406832 1.396143 32 C 5.539942 1.405064 2.405239 2.779229 2.419225 33 H 5.507133 2.157656 3.392181 3.865044 3.398488 34 H 7.109767 3.416297 3.870554 3.395517 2.157877 35 H 7.810458 3.909970 3.408347 2.157541 1.086723 36 H 7.120804 3.412288 2.150734 1.087047 2.155426 37 H 5.536953 2.161791 1.084075 2.140400 3.393716 38 H 5.513174 2.768873 2.756017 4.071264 5.077878 39 H 3.893433 2.863502 2.902228 4.223893 5.213446 31 32 33 34 35 31 C 0.000000 32 C 1.393793 0.000000 33 H 2.146639 1.085986 0.000000 34 H 1.086980 2.149299 2.463345 0.000000 35 H 2.159902 3.405574 4.296342 2.492268 0.000000 36 H 3.395749 3.866222 4.952033 4.299728 2.489057 37 H 3.867429 3.397065 4.301572 4.954381 4.288921 38 H 5.086883 4.110599 4.619358 6.097991 6.082643 39 H 5.190484 4.186946 4.653805 6.190352 6.223671 36 37 38 39 36 H 0.000000 37 H 2.451422 0.000000 38 H 4.534841 2.187659 0.000000 39 H 4.697242 2.345221 1.772037 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.005367 -0.647173 -1.288167 2 6 0 0.239705 -0.392799 0.029616 3 6 0 0.988571 -1.149255 1.158478 4 6 0 2.487089 -0.832361 1.189095 5 7 0 3.118889 -1.104384 -0.102132 6 6 0 2.495441 -0.317026 -1.162558 7 1 0 2.997059 -0.554682 -2.108580 8 1 0 2.628895 0.773111 -0.998271 9 6 0 4.556878 -0.894536 -0.049568 10 1 0 4.996592 -1.542878 0.716621 11 1 0 5.004873 -1.156487 -1.014805 12 1 0 4.839728 0.151154 0.186057 13 1 0 2.636276 0.219671 1.501871 14 1 0 2.970973 -1.461290 1.946413 15 1 0 0.851543 -2.222957 0.986786 16 1 0 0.552303 -0.905781 2.130314 17 6 0 0.193178 1.111260 0.368570 18 8 0 0.285603 1.569050 1.490079 19 8 0 -0.019711 1.869149 -0.728297 20 6 0 -0.183920 3.293307 -0.515866 21 6 0 -1.622817 3.634702 -0.160154 22 1 0 -1.899812 3.182962 0.796225 23 1 0 -1.735813 4.721614 -0.073550 24 1 0 -2.310785 3.276172 -0.932492 25 1 0 0.506492 3.613166 0.268184 26 1 0 0.112037 3.742417 -1.467116 27 6 0 -1.234567 -0.848931 -0.023759 28 6 0 -1.798727 -1.453229 -1.154491 29 6 0 -3.131686 -1.871919 -1.155287 30 6 0 -3.930021 -1.688725 -0.027625 31 6 0 -3.383966 -1.077462 1.102595 32 6 0 -2.053559 -0.661919 1.102512 33 1 0 -1.647838 -0.172638 1.983058 34 1 0 -3.994831 -0.920748 1.987925 35 1 0 -4.966744 -2.014558 -0.029589 36 1 0 -3.543398 -2.341119 -2.045239 37 1 0 -1.205455 -1.603910 -2.049222 38 1 0 0.918518 -1.711012 -1.536272 39 1 0 0.568224 -0.070720 -2.107980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543378 0.3271860 0.2520024 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.8775271261 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000399 -0.000212 -0.001363 Ang= 0.16 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) = -789.452268001 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000012633 0.000002298 -0.000040221 2 6 0.000041129 0.000014018 0.000054019 3 6 -0.000046400 -0.000004139 -0.000010602 4 6 -0.000009646 0.000012931 0.000002384 5 7 0.000008314 -0.000007796 -0.000011586 6 6 -0.000006596 -0.000023877 0.000006188 7 1 0.000001139 -0.000005677 -0.000005517 8 1 -0.000009405 -0.000006191 0.000000028 9 6 -0.000001486 0.000001192 -0.000000835 10 1 0.000002043 -0.000001952 -0.000001010 11 1 -0.000001539 -0.000004300 -0.000004800 12 1 -0.000003130 0.000000781 -0.000002929 13 1 0.000000640 -0.000001366 -0.000006252 14 1 0.000002113 0.000001155 -0.000001691 15 1 -0.000000312 -0.000000843 0.000002625 16 1 0.000000680 0.000005260 0.000013574 17 6 0.000023985 0.000048192 0.000002770 18 8 -0.000027613 -0.000012026 0.000009388 19 8 -0.000016171 -0.000029024 0.000001207 20 6 0.000007921 0.000025814 -0.000020436 21 6 0.000013157 -0.000008442 -0.000023257 22 1 -0.000000608 -0.000005288 0.000017715 23 1 0.000003921 0.000003330 -0.000004970 24 1 0.000002150 -0.000005054 -0.000002903 25 1 -0.000002739 -0.000002108 -0.000004616 26 1 -0.000003424 -0.000003679 -0.000009359 27 6 -0.000014341 -0.000030324 -0.000072921 28 6 0.000022391 0.000035158 0.000031804 29 6 -0.000006678 -0.000005295 0.000032372 30 6 0.000002246 0.000005061 -0.000027912 31 6 0.000018569 0.000047524 -0.000001651 32 6 -0.000015453 -0.000039755 0.000060389 33 1 0.000002913 0.000011858 0.000005080 34 1 -0.000000971 -0.000001080 0.000013853 35 1 0.000001868 -0.000004527 0.000012257 36 1 -0.000000130 -0.000007380 0.000004304 37 1 0.000011947 -0.000001464 -0.000013987 38 1 -0.000006925 -0.000001314 -0.000004216 39 1 -0.000006194 -0.000001672 0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072921 RMS 0.000018109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050387 RMS 0.000010075 Search for a local minimum. Step number 19 out of a maximum of 227 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 13 14 15 16 17 18 19 DE= -5.78D-07 DEPred=-6.28D-07 R= 9.21D-01 Trust test= 9.21D-01 RLast= 1.37D-02 DXMaxT set to 4.94D-01 ITU= 0 1 1 1 1 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00304 0.00340 0.00393 0.00408 0.00543 Eigenvalues --- 0.00629 0.00942 0.01046 0.01910 0.02043 Eigenvalues --- 0.02201 0.02261 0.02783 0.02799 0.02837 Eigenvalues --- 0.02861 0.02866 0.02870 0.02875 0.02880 Eigenvalues --- 0.03735 0.04122 0.04297 0.04556 0.04923 Eigenvalues --- 0.04950 0.04994 0.05252 0.05272 0.05505 Eigenvalues --- 0.05665 0.05784 0.05821 0.06706 0.07132 Eigenvalues --- 0.07345 0.07554 0.08023 0.08156 0.08229 Eigenvalues --- 0.08941 0.09273 0.09469 0.09788 0.11687 Eigenvalues --- 0.12280 0.13301 0.13797 0.15385 0.15508 Eigenvalues --- 0.15755 0.15951 0.15985 0.15998 0.16000 Eigenvalues --- 0.16005 0.16009 0.16025 0.16040 0.16082 Eigenvalues --- 0.16334 0.18232 0.19763 0.21242 0.21945 Eigenvalues --- 0.22009 0.23614 0.24857 0.25433 0.26840 Eigenvalues --- 0.27218 0.27644 0.27868 0.28259 0.28936 Eigenvalues --- 0.29159 0.30702 0.31155 0.31705 0.31809 Eigenvalues --- 0.31881 0.31914 0.31958 0.31984 0.32070 Eigenvalues --- 0.32095 0.32126 0.32133 0.32137 0.32150 Eigenvalues --- 0.32213 0.32398 0.32595 0.32708 0.33217 Eigenvalues --- 0.33246 0.33483 0.34251 0.34997 0.35655 Eigenvalues --- 0.36241 0.37399 0.38641 0.50285 0.50603 Eigenvalues --- 0.51000 0.55257 0.56590 0.56977 0.59094 Eigenvalues --- 0.98539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.95993959D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78134 0.27172 -0.05272 -0.00784 0.00750 Iteration 1 RMS(Cart)= 0.00088228 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91991 0.00004 0.00002 0.00011 0.00014 2.92005 R2 2.89387 -0.00003 -0.00002 -0.00007 -0.00009 2.89378 R3 2.07083 0.00000 -0.00001 -0.00001 -0.00002 2.07081 R4 2.06619 0.00001 -0.00001 0.00002 0.00001 2.06621 R5 2.93203 -0.00004 0.00004 -0.00020 -0.00016 2.93188 R6 2.91487 0.00001 -0.00003 0.00007 0.00004 2.91491 R7 2.91801 0.00000 0.00000 0.00003 0.00002 2.91804 R8 2.89499 0.00001 0.00000 0.00002 0.00002 2.89502 R9 2.07103 0.00000 0.00000 0.00000 0.00000 2.07104 R10 2.06497 0.00001 0.00000 0.00004 0.00004 2.06501 R11 2.76471 0.00002 -0.00001 0.00003 0.00002 2.76473 R12 2.09313 0.00000 0.00000 0.00001 0.00001 2.09314 R13 2.07287 0.00000 0.00000 0.00000 0.00001 2.07288 R14 2.75999 0.00000 -0.00001 0.00002 0.00001 2.76000 R15 2.74798 0.00000 0.00000 0.00001 0.00000 2.74799 R16 2.07273 0.00000 0.00000 0.00002 0.00002 2.07274 R17 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 R18 2.07073 0.00000 0.00000 0.00001 0.00001 2.07074 R19 2.07095 0.00000 0.00000 0.00001 0.00001 2.07096 R20 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 R21 2.29576 0.00000 0.00000 0.00000 0.00000 2.29576 R22 2.55136 -0.00001 0.00001 -0.00003 -0.00001 2.55135 R23 2.73868 -0.00002 -0.00002 0.00000 -0.00003 2.73865 R24 2.87431 -0.00001 -0.00001 0.00000 -0.00001 2.87430 R25 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R26 2.06505 0.00000 0.00000 0.00001 0.00001 2.06506 R27 2.06617 0.00002 0.00000 0.00004 0.00004 2.06621 R28 2.07151 0.00000 0.00000 0.00001 0.00000 2.07151 R29 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 R30 2.64697 -0.00004 0.00005 -0.00009 -0.00005 2.64692 R31 2.65519 0.00005 -0.00005 0.00013 0.00008 2.65527 R32 2.64027 0.00001 -0.00002 0.00003 0.00001 2.64028 R33 2.04861 0.00002 -0.00001 0.00005 0.00005 2.04865 R34 2.63379 -0.00002 0.00000 -0.00003 -0.00002 2.63377 R35 2.05422 0.00001 0.00000 0.00002 0.00002 2.05424 R36 2.63833 0.00002 -0.00001 0.00004 0.00002 2.63835 R37 2.05361 0.00001 0.00000 0.00003 0.00003 2.05363 R38 2.63389 -0.00003 0.00001 -0.00005 -0.00004 2.63384 R39 2.05409 0.00001 0.00000 0.00002 0.00003 2.05412 R40 2.05222 0.00001 -0.00001 0.00004 0.00002 2.05224 A1 1.95705 -0.00001 -0.00001 0.00002 0.00001 1.95705 A2 1.88982 0.00000 0.00006 0.00001 0.00007 1.88989 A3 1.93323 0.00000 -0.00001 -0.00006 -0.00007 1.93316 A4 1.88072 0.00000 0.00002 0.00000 0.00002 1.88074 A5 1.91438 0.00000 -0.00007 0.00007 0.00000 1.91438 A6 1.88639 0.00000 0.00001 -0.00003 -0.00003 1.88636 A7 1.87661 0.00001 0.00004 0.00002 0.00006 1.87668 A8 1.94216 -0.00001 -0.00001 0.00007 0.00006 1.94222 A9 1.97686 -0.00002 -0.00002 -0.00013 -0.00015 1.97671 A10 1.90718 0.00000 -0.00004 -0.00004 -0.00008 1.90710 A11 1.91978 0.00000 -0.00008 0.00009 0.00001 1.91979 A12 1.84090 0.00002 0.00009 0.00000 0.00010 1.84100 A13 1.96688 -0.00001 0.00001 -0.00011 -0.00010 1.96677 A14 1.87897 0.00000 -0.00002 0.00005 0.00004 1.87901 A15 1.92382 0.00000 -0.00003 0.00003 0.00000 1.92382 A16 1.90508 0.00000 -0.00002 0.00004 0.00003 1.90510 A17 1.90357 0.00001 0.00002 0.00001 0.00003 1.90360 A18 1.88357 0.00000 0.00004 -0.00002 0.00002 1.88359 A19 1.94585 0.00001 0.00001 0.00001 0.00002 1.94587 A20 1.91120 0.00000 -0.00001 0.00002 0.00001 1.91120 A21 1.90360 0.00000 0.00001 -0.00001 0.00001 1.90361 A22 1.94728 0.00000 -0.00001 -0.00002 -0.00002 1.94726 A23 1.88833 0.00000 0.00001 -0.00003 -0.00001 1.88832 A24 1.86524 0.00000 -0.00002 0.00002 0.00000 1.86523 A25 1.93502 0.00000 -0.00001 0.00000 -0.00001 1.93501 A26 1.94798 0.00000 0.00002 -0.00004 -0.00002 1.94796 A27 1.95042 0.00000 -0.00002 -0.00001 -0.00002 1.95039 A28 1.93766 0.00000 0.00002 0.00003 0.00005 1.93770 A29 1.90450 0.00000 0.00000 0.00002 0.00003 1.90452 A30 1.91846 -0.00001 -0.00004 -0.00007 -0.00011 1.91836 A31 1.89041 0.00000 0.00000 0.00001 0.00001 1.89042 A32 1.95034 0.00000 0.00001 0.00000 0.00001 1.95035 A33 1.86016 0.00000 0.00001 0.00001 0.00001 1.86017 A34 1.91421 0.00000 -0.00001 0.00001 0.00000 1.91422 A35 1.91549 0.00000 0.00000 -0.00001 -0.00001 1.91548 A36 1.97807 0.00000 0.00001 -0.00002 -0.00001 1.97806 A37 1.88639 0.00000 0.00000 0.00000 0.00001 1.88640 A38 1.88294 0.00000 0.00000 0.00001 0.00001 1.88295 A39 1.88427 0.00000 0.00000 0.00000 0.00000 1.88427 A40 2.17487 0.00003 0.00000 0.00002 0.00003 2.17490 A41 1.95368 -0.00003 0.00001 -0.00001 0.00000 1.95368 A42 2.15371 0.00000 -0.00001 -0.00003 -0.00004 2.15367 A43 2.03802 -0.00003 -0.00001 -0.00013 -0.00015 2.03788 A44 1.94124 -0.00004 0.00003 -0.00010 -0.00008 1.94117 A45 1.89788 0.00001 0.00003 -0.00002 0.00001 1.89789 A46 1.81892 0.00001 -0.00001 0.00002 0.00001 1.81892 A47 1.94364 0.00000 -0.00007 0.00004 -0.00002 1.94361 A48 1.94716 0.00001 0.00001 0.00004 0.00005 1.94721 A49 1.91051 0.00000 0.00002 0.00002 0.00003 1.91054 A50 1.92996 0.00001 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2.09879 A69 2.09748 0.00000 0.00001 -0.00003 -0.00002 2.09746 A70 2.08690 0.00001 -0.00003 0.00007 0.00004 2.08694 A71 2.11384 0.00000 0.00002 -0.00003 -0.00001 2.11383 A72 2.08535 0.00000 0.00008 -0.00009 -0.00001 2.08533 A73 2.08390 0.00000 -0.00009 0.00011 0.00002 2.08392 D1 -0.91648 -0.00001 0.00009 -0.00005 0.00004 -0.91644 D2 1.17148 0.00000 0.00007 -0.00005 0.00001 1.17149 D3 -3.04124 0.00000 0.00017 -0.00009 0.00008 -3.04116 D4 1.15619 0.00000 0.00015 -0.00004 0.00012 1.15630 D5 -3.03905 0.00000 0.00013 -0.00004 0.00009 -3.03895 D6 -0.96858 0.00000 0.00023 -0.00008 0.00016 -0.96842 D7 -3.06143 0.00000 0.00020 -0.00011 0.00009 -3.06134 D8 -0.97348 0.00000 0.00017 -0.00011 0.00006 -0.97341 D9 1.09699 0.00000 0.00028 -0.00015 0.00013 1.09712 D10 1.01793 0.00000 -0.00001 -0.00017 -0.00018 1.01775 D11 3.10019 0.00000 0.00001 -0.00013 -0.00012 3.10007 D12 -1.14896 0.00000 -0.00001 -0.00015 -0.00015 -1.14911 D13 -1.06009 -0.00001 -0.00010 -0.00019 -0.00029 -1.06038 D14 1.02217 0.00000 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-0.00083 -0.00090 -0.00173 1.65021 D33 -1.44462 0.00000 -0.00091 -0.00053 -0.00144 -1.44606 D34 0.01870 0.00001 0.00039 -0.00007 0.00032 0.01901 D35 -3.12803 0.00000 0.00030 -0.00014 0.00016 -3.12787 D36 -2.08171 0.00000 0.00040 -0.00007 0.00033 -2.08138 D37 1.05475 0.00000 0.00032 -0.00014 0.00017 1.05492 D38 2.14680 0.00000 0.00043 -0.00006 0.00037 2.14717 D39 -0.99992 0.00000 0.00035 -0.00013 0.00021 -0.99971 D40 -0.97128 0.00000 0.00006 -0.00021 -0.00015 -0.97144 D41 1.19222 0.00000 0.00005 -0.00021 -0.00016 1.19206 D42 -3.05545 0.00000 0.00002 -0.00018 -0.00015 -3.05560 D43 1.11537 0.00000 0.00003 -0.00018 -0.00016 1.11521 D44 -3.00431 0.00000 0.00002 -0.00018 -0.00017 -3.00447 D45 -0.96879 0.00000 0.00000 -0.00015 -0.00016 -0.96895 D46 -3.11375 0.00000 0.00007 -0.00018 -0.00010 -3.11385 D47 -0.95024 0.00000 0.00006 -0.00018 -0.00011 -0.95035 D48 1.08527 0.00000 0.00004 -0.00015 -0.00010 1.08517 D49 1.02540 0.00000 0.00003 0.00004 0.00007 1.02546 D50 -3.07121 0.00000 0.00001 0.00000 0.00001 -3.07120 D51 -1.11758 0.00000 0.00004 0.00001 0.00006 -1.11753 D52 1.06900 0.00000 0.00002 -0.00003 0.00000 1.06899 D53 3.11860 0.00000 0.00006 0.00002 0.00008 3.11868 D54 -0.97801 0.00000 0.00004 -0.00002 0.00002 -0.97799 D55 -1.04801 0.00000 -0.00006 0.00016 0.00010 -1.04791 D56 -3.13869 0.00000 -0.00008 0.00011 0.00003 -3.13866 D57 1.10065 -0.00001 -0.00009 0.00009 0.00000 1.10065 D58 3.04997 0.00000 -0.00006 0.00022 0.00016 3.05013 D59 0.95929 0.00000 -0.00008 0.00017 0.00009 0.95938 D60 -1.08456 0.00000 -0.00009 0.00015 0.00006 -1.08450 D61 1.02046 0.00000 -0.00003 0.00010 0.00007 1.02053 D62 3.09034 0.00000 -0.00003 0.00011 0.00008 3.09041 D63 -1.08488 0.00000 -0.00004 0.00010 0.00006 -1.08482 D64 -3.08471 0.00000 -0.00005 0.00006 0.00002 -3.08469 D65 -1.01484 0.00000 -0.00005 0.00007 0.00002 -1.01481 D66 1.09313 0.00000 -0.00005 0.00006 0.00001 1.09314 D67 3.06223 0.00001 0.00063 -0.00026 0.00037 3.06259 D68 -0.03498 0.00002 0.00054 0.00011 0.00065 -0.03433 D69 -1.47706 0.00001 0.00041 0.00060 0.00101 -1.47605 D70 0.66942 0.00000 0.00037 0.00057 0.00094 0.67036 D71 2.70579 0.00001 0.00039 0.00059 0.00098 2.70678 D72 1.12492 0.00000 0.00007 -0.00001 0.00006 1.12498 D73 -3.07304 0.00000 0.00002 0.00002 0.00004 -3.07300 D74 -0.98314 0.00000 0.00004 -0.00002 0.00001 -0.98312 D75 -0.99506 0.00001 0.00006 0.00006 0.00012 -0.99494 D76 1.09016 0.00000 0.00001 0.00008 0.00009 1.09026 D77 -3.10312 0.00000 0.00003 0.00004 0.00007 -3.10304 D78 -3.13546 0.00000 0.00007 -0.00002 0.00005 -3.13541 D79 -1.05024 0.00000 0.00003 0.00000 0.00003 -1.05021 D80 1.03966 0.00000 0.00005 -0.00004 0.00001 1.03967 D81 3.12310 0.00000 -0.00004 0.00002 -0.00002 3.12308 D82 -0.01960 0.00000 0.00003 0.00000 0.00003 -0.01957 D83 -0.01342 0.00000 0.00005 0.00009 0.00013 -0.01329 D84 3.12707 0.00001 0.00011 0.00007 0.00018 3.12725 D85 -3.12475 0.00000 0.00004 -0.00001 0.00003 -3.12473 D86 0.03227 0.00000 -0.00008 0.00017 0.00010 0.03236 D87 0.01194 0.00000 -0.00004 -0.00008 -0.00012 0.01182 D88 -3.11422 0.00000 -0.00016 0.00011 -0.00005 -3.11427 D89 0.00576 0.00000 -0.00001 -0.00006 -0.00007 0.00570 D90 -3.13806 0.00000 -0.00003 0.00003 -0.00001 -3.13807 D91 -3.13474 0.00000 -0.00007 -0.00004 -0.00011 -3.13485 D92 0.00462 0.00000 -0.00010 0.00005 -0.00005 0.00457 D93 0.00376 0.00000 -0.00003 0.00002 -0.00001 0.00374 D94 3.14128 0.00000 -0.00002 0.00011 0.00009 3.14137 D95 -3.13559 0.00000 -0.00001 -0.00007 -0.00008 -3.13566 D96 0.00194 0.00000 0.00000 0.00002 0.00002 0.00196 D97 -0.00524 0.00000 0.00004 -0.00001 0.00003 -0.00521 D98 3.13414 0.00000 0.00006 0.00002 0.00008 3.13422 D99 3.14042 0.00000 0.00002 -0.00010 -0.00007 3.14035 D100 -0.00338 0.00000 0.00005 -0.00007 -0.00002 -0.00340 D101 -0.00274 0.00000 0.00000 0.00004 0.00004 -0.00270 D102 3.12343 0.00000 0.00012 -0.00015 -0.00003 3.12341 D103 3.14105 0.00000 -0.00002 0.00001 -0.00001 3.14104 D104 -0.01596 0.00000 0.00010 -0.00018 -0.00008 -0.01604 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003060 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-9.952596D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172669 0.018456 -0.030179 2 6 0 0.074024 0.066723 1.511138 3 6 0 1.519240 0.148785 2.069451 4 6 0 2.340533 1.267722 1.421061 5 7 0 2.372127 1.134288 -0.035531 6 6 0 1.021287 1.163584 -0.590073 7 1 0 1.093564 1.057862 -1.679420 8 1 0 0.518918 2.135272 -0.398643 9 6 0 3.227491 2.138864 -0.646920 10 1 0 4.244611 2.048924 -0.249265 11 1 0 3.270429 1.979017 -1.730255 12 1 0 2.882542 3.177127 -0.467965 13 1 0 1.935649 2.250952 1.731216 14 1 0 3.371532 1.216629 1.792093 15 1 0 2.006001 -0.813639 1.874779 16 1 0 1.498224 0.302264 3.151174 17 6 0 -0.724585 1.299273 1.982683 18 8 0 -0.459267 1.957583 2.968648 19 8 0 -1.798048 1.534988 1.198506 20 6 0 -2.680777 2.609566 1.606365 21 6 0 -3.696370 2.128710 2.631467 22 1 0 -3.195837 1.822469 3.554066 23 1 0 -4.394359 2.939388 2.870764 24 1 0 -4.270685 1.281459 2.243288 25 1 0 -2.076268 3.430257 1.999758 26 1 0 -3.164860 2.925803 0.679091 27 6 0 -0.656408 -1.152961 2.113853 28 6 0 -1.152307 -2.201376 1.328457 29 6 0 -1.788487 -3.298742 1.914258 30 6 0 -1.947913 -3.367094 3.297153 31 6 0 -1.468462 -2.323756 4.091395 32 6 0 -0.832479 -1.230545 3.505724 33 1 0 -0.480038 -0.418716 4.135097 34 1 0 -1.590794 -2.358197 5.170935 35 1 0 -2.443104 -4.221075 3.751575 36 1 0 -2.161130 -4.100279 1.281509 37 1 0 -1.049281 -2.174482 0.249597 38 1 0 0.653870 -0.924115 -0.314507 39 1 0 -0.822204 0.041709 -0.483156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545224 0.000000 3 C 2.497736 1.551482 0.000000 4 C 2.892473 2.566627 1.531977 0.000000 5 N 2.466318 2.968696 2.475799 1.463032 0.000000 6 C 1.531324 2.552547 2.889783 2.407471 1.460529 7 H 2.156017 3.493061 3.880935 3.348426 2.083971 8 H 2.176365 2.850278 3.322388 2.717029 2.137336 9 C 3.769408 4.346876 3.775871 2.412908 1.454172 10 H 4.555383 4.941855 4.051496 2.650618 2.094860 11 H 4.041062 4.937661 4.566638 3.361761 2.095854 12 H 4.184767 4.634569 4.179465 2.740076 2.149584 13 H 3.345841 2.878356 2.169540 1.107641 2.135146 14 H 3.871565 3.503537 2.155969 1.096920 2.084658 15 H 2.771706 2.154021 1.095945 2.156348 2.752772 16 H 3.458128 2.184844 1.092758 2.152878 3.407500 17 C 2.548955 1.542502 2.523074 3.116306 3.700005 18 O 3.626640 2.446239 2.827506 3.272585 4.209477 19 O 2.773673 2.399624 3.699257 4.153169 4.367352 20 C 4.187396 3.750207 4.889789 5.200812 5.513992 21 C 5.148495 4.441036 5.607009 6.216959 6.702866 22 H 5.239094 4.236531 5.218931 5.958930 6.660407 23 H 6.148582 5.483360 6.587884 7.089068 7.582234 24 H 5.148517 4.570354 5.902237 6.662166 7.024360 25 H 4.562757 4.021923 4.868325 4.951725 5.403896 26 H 4.482726 4.399660 5.620117 5.797336 5.863313 27 C 2.580011 1.544159 2.535736 3.914246 4.361580 28 C 2.920463 2.584867 3.634487 4.923734 5.040710 29 C 4.316338 3.867533 4.780229 6.176136 6.384680 30 C 5.199034 4.366828 5.088203 6.587262 7.073328 31 C 5.016636 3.840753 4.373566 5.876891 6.613600 32 C 3.882387 2.546179 3.081560 4.544795 5.329392 33 H 4.238711 2.725399 2.930199 4.262123 5.285907 34 H 5.984134 4.695314 5.057318 6.531782 7.416837 35 H 6.254402 5.453504 6.133954 7.644696 8.136863 36 H 4.912343 4.734190 5.676313 7.007131 7.048809 37 H 2.525948 2.806475 3.912383 4.971110 4.768154 38 H 1.095827 2.156608 2.753768 3.265146 2.695785 39 H 1.093389 2.186563 3.465491 3.889994 3.405561 6 7 8 9 10 6 C 0.000000 7 H 1.096849 0.000000 8 H 1.110494 1.769582 0.000000 9 C 2.412828 2.605430 2.719931 0.000000 10 H 3.360029 3.599533 3.729686 1.095788 0.000000 11 H 2.650205 2.364287 3.060788 1.095906 1.774048 12 H 2.744729 3.026441 2.583987 1.108604 1.782106 13 H 2.721546 3.710122 2.560627 2.708680 3.048677 14 H 3.346816 4.155207 3.712228 2.611522 2.371103 15 H 3.309768 4.119148 4.009481 4.070414 4.209181 16 H 3.868626 4.906049 4.113412 4.559493 4.707064 17 C 3.112163 4.095723 2.813522 4.820646 5.498771 18 O 3.935348 4.982501 3.510992 5.166950 5.699980 19 O 3.359405 4.107496 2.877421 5.387606 6.234894 20 C 4.540978 5.239257 3.805661 6.340858 7.191570 21 C 5.793624 6.532529 5.191364 7.660794 8.447731 22 H 5.949130 6.809769 5.433337 7.681635 8.359239 23 H 6.667840 7.373033 5.956166 8.432528 9.228181 24 H 6.003899 6.649271 5.536162 8.081528 8.905734 25 H 4.630321 5.404853 3.763549 6.066502 6.849795 26 H 4.715933 5.214015 3.918758 6.575692 7.518712 27 C 3.936020 4.726421 4.301918 5.791601 6.313191 28 C 4.441647 4.971307 4.958062 6.474753 7.048474 29 C 5.837710 6.340406 6.340515 7.828616 8.347253 30 C 6.667362 7.321004 7.072496 8.523854 8.958666 31 C 6.346379 7.162515 6.632725 8.026118 8.402432 32 C 5.093511 5.985997 5.329078 6.714217 7.115596 33 H 5.204314 6.202025 5.298638 6.569221 6.901753 34 H 7.239828 8.111879 7.460719 8.791294 9.102375 35 H 7.736050 8.358882 8.148682 9.589120 10.002257 36 H 6.429530 6.779864 6.991971 8.466580 9.010521 37 H 4.016837 4.331390 4.631786 6.139990 6.790531 38 H 2.137619 2.446334 3.063517 4.014456 4.662256 39 H 2.160669 2.476647 2.487721 4.563431 5.454927 11 12 13 14 15 11 H 0.000000 12 H 1.783058 0.000000 13 H 3.719861 2.567256 0.000000 14 H 3.605328 3.031588 1.770675 0.000000 15 H 4.732227 4.709881 3.068758 2.448162 0.000000 16 H 5.457157 4.824867 2.450511 2.488462 1.769820 17 C 5.496190 4.747987 2.836507 4.101381 3.454294 18 O 5.999231 4.946239 2.711628 4.075329 3.867010 19 O 5.870627 5.232749 3.838864 5.213276 4.521525 20 C 6.851823 5.964519 4.632017 6.213309 5.810015 21 C 8.220907 7.347635 5.704825 7.175770 6.461195 22 H 8.352314 7.413402 5.462465 6.826560 6.068624 23 H 8.991144 8.009802 6.468502 8.027483 7.486108 24 H 8.552429 7.881187 6.302438 7.655799 6.627370 25 H 6.678791 5.544684 4.190269 5.884028 5.889923 26 H 6.936447 6.160355 5.251436 6.847223 6.492373 27 C 6.325069 6.159513 4.295555 4.684312 2.694572 28 C 6.811167 6.959557 5.433315 5.688834 3.492734 29 C 8.168834 8.332489 6.685940 6.857791 4.536016 30 C 9.004823 8.963049 7.006900 7.181380 4.916983 31 C 8.652315 8.365328 6.171415 6.422356 4.389275 32 C 7.385839 7.001368 4.788760 5.157412 3.300116 33 H 7.363252 6.739823 4.329124 4.795687 3.383105 34 H 9.490486 9.080073 6.746237 6.987175 5.117347 35 H 10.056643 10.044920 8.071088 8.198669 5.909951 36 H 8.690823 9.025515 7.571259 7.690289 5.340314 37 H 6.311202 6.679359 5.539807 5.781221 3.718583 38 H 4.156789 4.670193 3.988607 4.050460 2.575546 39 H 4.696601 4.853475 4.170126 4.913717 3.780241 16 17 18 19 20 16 H 0.000000 17 C 2.701903 0.000000 18 O 2.570052 1.214862 0.000000 19 O 4.024665 1.350118 2.259275 0.000000 20 C 5.017383 2.384360 2.686262 1.449234 0.000000 21 C 5.530805 3.152839 3.259112 2.451430 1.521015 22 H 4.950510 2.974905 2.801747 2.754110 2.162949 23 H 6.461856 4.116540 4.056905 3.392583 2.154960 24 H 5.921435 3.555708 3.938299 2.696254 2.167337 25 H 4.887442 2.523575 2.392114 2.076405 1.092576 26 H 5.893938 3.209345 3.674201 2.018002 1.092785 27 C 2.799313 2.456686 3.231875 3.060437 4.302584 28 C 4.076252 3.586852 4.524099 3.793981 5.055554 29 C 5.029878 4.719991 5.523361 4.886445 5.983234 30 C 5.036006 4.999935 5.538607 5.334529 6.254305 31 C 4.072005 4.257506 4.539702 4.833978 5.655330 32 C 2.812007 2.954872 3.254519 3.728773 4.665857 33 H 2.324100 2.764810 2.647231 3.765326 4.517547 34 H 4.549672 4.928727 4.975577 5.565971 6.210708 35 H 6.029523 6.046200 6.536390 6.329812 7.163524 36 H 6.022367 5.631205 6.514635 5.647562 6.737774 37 H 4.587287 3.895637 4.981497 3.901442 5.233518 38 H 3.771986 3.481476 4.508033 3.787915 5.224608 39 H 4.319795 2.769722 3.964498 2.451558 3.796615 21 22 23 24 25 21 C 0.000000 22 H 1.093392 0.000000 23 H 1.096198 1.775068 0.000000 24 H 1.094694 1.779362 1.777005 0.000000 25 H 2.172053 2.500859 2.524511 3.080927 0.000000 26 H 2.174771 3.079576 2.513023 2.524565 1.784284 27 C 4.503183 4.168464 5.593971 4.359605 4.799469 28 C 5.188424 5.031966 6.270333 4.763543 5.746272 29 C 5.797555 5.558453 6.827865 5.219944 6.735693 30 C 5.805524 5.343677 6.777804 5.302354 6.921250 31 C 5.188393 4.523685 6.144225 4.926006 6.152483 32 C 4.500088 3.861177 5.520733 4.441302 5.053515 33 H 4.369791 3.568763 5.310114 4.564925 4.682117 34 H 5.569082 4.761133 6.419904 5.385167 6.618024 35 H 6.568492 6.093442 7.473650 5.991065 7.857883 36 H 6.555888 6.427603 7.554466 5.859894 7.565188 37 H 5.585503 5.612738 6.649190 5.127941 5.960777 38 H 6.076438 6.109814 7.110360 5.971442 5.636491 39 H 4.724117 5.010429 5.692593 4.567549 4.384039 26 27 28 29 30 26 H 0.000000 27 C 4.998718 0.000000 28 C 5.546171 1.400692 0.000000 29 C 6.493458 2.434301 1.397176 0.000000 30 C 6.923566 2.823220 2.422324 1.393732 0.000000 31 C 6.486868 2.437389 2.783659 2.406852 1.396154 32 C 5.541216 1.405107 2.405264 2.779236 2.419202 33 H 5.507999 2.157695 3.392204 3.865063 3.398491 34 H 7.111610 3.416346 3.870594 3.395534 2.157884 35 H 7.812743 3.909954 3.408349 2.157534 1.086736 36 H 7.122936 3.412283 2.150758 1.087058 2.155422 37 H 5.538325 2.161783 1.084101 2.140440 3.393739 38 H 5.512876 2.768778 2.755541 4.070794 5.077550 39 H 3.893180 2.863421 2.902127 4.223732 5.213243 31 32 33 34 35 31 C 0.000000 32 C 1.393771 0.000000 33 H 2.146641 1.085998 0.000000 34 H 1.086995 2.149318 2.463396 0.000000 35 H 2.159913 3.405558 4.296353 2.492254 0.000000 36 H 3.395774 3.866241 4.952064 4.299740 2.489041 37 H 3.867480 3.397113 4.301611 4.954447 4.288955 38 H 5.086773 4.110632 4.619540 6.097965 6.082287 39 H 5.190336 4.186872 4.653743 6.190235 6.223471 36 37 38 39 36 H 0.000000 37 H 2.451478 0.000000 38 H 4.534260 2.186860 0.000000 39 H 4.697109 2.345206 1.772019 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.004694 -0.647820 -1.288061 2 6 0 0.239147 -0.392932 0.029773 3 6 0 0.987496 -1.149658 1.158682 4 6 0 2.486167 -0.833424 1.189275 5 7 0 3.117919 -1.106023 -0.101865 6 6 0 2.494917 -0.318551 -1.162479 7 1 0 2.996443 -0.556653 -2.108447 8 1 0 2.628900 0.771552 -0.998401 9 6 0 4.555998 -0.896800 -0.049235 10 1 0 4.995381 -1.545222 0.717083 11 1 0 5.003931 -1.159093 -1.014413 12 1 0 4.839284 0.148811 0.186243 13 1 0 2.635825 0.218619 1.501804 14 1 0 2.969752 -1.462392 1.946756 15 1 0 0.849962 -2.223311 0.987074 16 1 0 0.551289 -0.905866 2.130489 17 6 0 0.193433 1.111172 0.368736 18 8 0 0.284296 1.568844 1.490418 19 8 0 -0.017157 1.869295 -0.728406 20 6 0 -0.179941 3.293605 -0.515993 21 6 0 -1.618602 3.636373 -0.160676 22 1 0 -1.896371 3.184943 0.795651 23 1 0 -1.730514 4.723403 -0.074117 24 1 0 -2.306684 3.278513 -0.933226 25 1 0 0.510536 3.612729 0.268306 26 1 0 0.116770 3.742436 -1.467146 27 6 0 -1.235345 -0.848381 -0.023759 28 6 0 -1.799461 -1.452781 -1.154429 29 6 0 -3.132611 -1.870883 -1.155435 30 6 0 -3.931119 -1.687044 -0.028015 31 6 0 -3.385080 -1.075749 1.102209 32 6 0 -2.054516 -0.660785 1.102336 33 1 0 -1.648771 -0.171442 1.982850 34 1 0 -3.996114 -0.918626 1.987369 35 1 0 -4.967976 -2.012497 -0.030119 36 1 0 -3.544320 -2.340188 -2.045348 37 1 0 -1.205981 -1.604046 -2.048954 38 1 0 0.917201 -1.711585 -1.536227 39 1 0 0.567864 -0.071076 -2.107845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542312 0.3272252 0.2520071 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.8844646860 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000072 0.000321 Ang= 0.04 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) = -789.452268240 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.000003217 0.000000828 -0.000010473 2 6 0.000020301 0.000005460 0.000011532 3 6 -0.000015132 0.000002674 -0.000001054 4 6 0.000002838 -0.000000463 0.000000824 5 7 0.000002913 -0.000006041 -0.000002369 6 6 -0.000007242 -0.000002927 -0.000000502 7 1 0.000002273 -0.000004762 -0.000000487 8 1 -0.000000278 -0.000003849 -0.000003928 9 6 -0.000000120 0.000000662 -0.000002867 10 1 -0.000001004 -0.000001160 -0.000002516 11 1 -0.000000661 -0.000003245 -0.000001631 12 1 -0.000001369 -0.000001936 -0.000004261 13 1 -0.000001229 0.000001967 -0.000002502 14 1 -0.000000910 0.000004205 -0.000001470 15 1 0.000003255 0.000003268 0.000003980 16 1 0.000001795 0.000003596 0.000000729 17 6 -0.000011126 -0.000002716 -0.000000561 18 8 0.000006405 0.000001190 -0.000003089 19 8 0.000005000 -0.000005750 -0.000007347 20 6 -0.000004221 0.000005863 0.000000456 21 6 -0.000004040 0.000005106 -0.000006403 22 1 -0.000001679 0.000002861 -0.000006161 23 1 -0.000003201 -0.000001877 -0.000003246 24 1 -0.000000546 -0.000001530 -0.000003768 25 1 -0.000004017 -0.000001047 -0.000007358 26 1 -0.000001665 -0.000005344 -0.000003995 27 6 -0.000009522 -0.000015623 -0.000033548 28 6 0.000013086 0.000024067 0.000010487 29 6 -0.000005006 -0.000012249 0.000024722 30 6 -0.000001053 -0.000007389 -0.000015820 31 6 0.000014550 0.000031049 0.000002845 32 6 -0.000009418 -0.000014162 0.000038211 33 1 -0.000000671 0.000004712 -0.000003228 34 1 0.000000377 0.000002829 0.000003545 35 1 0.000002862 0.000003810 0.000008093 36 1 0.000002505 -0.000000517 0.000008249 37 1 0.000001288 -0.000005385 0.000007584 38 1 -0.000000467 -0.000003024 0.000005292 39 1 0.000001911 -0.000003151 0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038211 RMS 0.000008573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022103 RMS 0.000003574 Search for a local minimum. Step number 20 out of a maximum of 227 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 13 14 15 16 17 18 19 20 DE= -2.39D-07 DEPred=-9.95D-08 R= 2.40D+00 Trust test= 2.40D+00 RLast= 4.58D-03 DXMaxT set to 4.94D-01 ITU= 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00310 0.00351 0.00390 0.00440 0.00544 Eigenvalues --- 0.00625 0.00939 0.01046 0.01902 0.02044 Eigenvalues --- 0.02205 0.02256 0.02782 0.02799 0.02835 Eigenvalues --- 0.02858 0.02868 0.02868 0.02875 0.02880 Eigenvalues --- 0.03733 0.04119 0.04301 0.04550 0.04930 Eigenvalues --- 0.04984 0.05039 0.05262 0.05312 0.05512 Eigenvalues --- 0.05665 0.05775 0.05824 0.06676 0.07132 Eigenvalues --- 0.07358 0.07554 0.08025 0.08144 0.08219 Eigenvalues --- 0.08955 0.09275 0.09470 0.09757 0.11678 Eigenvalues --- 0.12283 0.13248 0.13792 0.15381 0.15460 Eigenvalues --- 0.15653 0.15951 0.15989 0.15997 0.16000 Eigenvalues --- 0.16005 0.16015 0.16020 0.16049 0.16160 Eigenvalues --- 0.16386 0.18261 0.19782 0.21229 0.21921 Eigenvalues --- 0.22013 0.23629 0.25301 0.25675 0.26804 Eigenvalues --- 0.27201 0.27403 0.27846 0.28383 0.28857 Eigenvalues --- 0.29111 0.30820 0.31166 0.31706 0.31814 Eigenvalues --- 0.31882 0.31919 0.31964 0.31977 0.32071 Eigenvalues --- 0.32096 0.32127 0.32134 0.32137 0.32147 Eigenvalues --- 0.32252 0.32440 0.32649 0.32691 0.33217 Eigenvalues --- 0.33246 0.33520 0.34453 0.35164 0.35671 Eigenvalues --- 0.36259 0.37411 0.38889 0.50081 0.50575 Eigenvalues --- 0.51169 0.52855 0.56583 0.57081 0.59071 Eigenvalues --- 0.98564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01155 -0.01298 -0.01518 0.01128 0.00533 Iteration 1 RMS(Cart)= 0.00032599 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92005 0.00001 0.00001 0.00003 0.00004 2.92009 R2 2.89378 0.00000 -0.00001 -0.00002 -0.00002 2.89376 R3 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 R4 2.06621 0.00000 0.00000 -0.00001 -0.00001 2.06620 R5 2.93188 -0.00001 -0.00001 -0.00003 -0.00004 2.93184 R6 2.91491 0.00000 0.00001 0.00001 0.00002 2.91492 R7 2.91804 0.00001 0.00001 0.00002 0.00003 2.91807 R8 2.89502 0.00000 0.00000 0.00001 0.00001 2.89502 R9 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R10 2.06501 0.00000 0.00000 0.00000 0.00000 2.06502 R11 2.76473 0.00000 0.00000 0.00001 0.00001 2.76474 R12 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 R13 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R14 2.76000 0.00000 0.00000 0.00000 0.00001 2.76001 R15 2.74799 0.00000 0.00000 0.00000 0.00001 2.74799 R16 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R17 2.09853 0.00000 0.00000 0.00000 -0.00001 2.09852 R18 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 R19 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R20 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 R21 2.29576 0.00000 -0.00001 0.00001 0.00000 2.29575 R22 2.55135 0.00001 0.00001 0.00000 0.00001 2.55137 R23 2.73865 0.00001 -0.00002 0.00005 0.00002 2.73868 R24 2.87430 0.00000 0.00000 -0.00001 0.00000 2.87430 R25 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06466 R26 2.06506 0.00000 0.00000 -0.00001 0.00000 2.06506 R27 2.06621 0.00000 0.00001 -0.00001 0.00000 2.06621 R28 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R29 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 R30 2.64692 -0.00002 0.00000 -0.00004 -0.00004 2.64688 R31 2.65527 0.00002 0.00001 0.00004 0.00006 2.65532 R32 2.64028 0.00001 0.00001 0.00002 0.00003 2.64031 R33 2.04865 0.00000 0.00000 -0.00001 -0.00001 2.04865 R34 2.63377 -0.00002 0.00000 -0.00003 -0.00003 2.63374 R35 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R36 2.63835 0.00001 0.00001 0.00002 0.00003 2.63838 R37 2.05363 0.00000 0.00000 0.00000 0.00000 2.05363 R38 2.63384 -0.00002 -0.00001 -0.00004 -0.00004 2.63380 R39 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R40 2.05224 0.00000 0.00000 -0.00001 -0.00001 2.05223 A1 1.95705 0.00000 0.00001 0.00001 0.00002 1.95707 A2 1.88989 0.00000 -0.00001 -0.00002 -0.00003 1.88987 A3 1.93316 0.00000 -0.00001 -0.00002 -0.00002 1.93314 A4 1.88074 0.00000 0.00002 0.00002 0.00003 1.88077 A5 1.91438 0.00000 -0.00001 0.00000 -0.00001 1.91437 A6 1.88636 0.00000 0.00000 0.00001 0.00001 1.88637 A7 1.87668 0.00000 -0.00001 0.00003 0.00003 1.87671 A8 1.94222 0.00000 0.00001 0.00000 0.00001 1.94223 A9 1.97671 0.00000 -0.00002 -0.00002 -0.00003 1.97667 A10 1.90710 0.00000 -0.00001 0.00000 -0.00001 1.90710 A11 1.91979 0.00000 0.00001 0.00001 0.00002 1.91981 A12 1.84100 0.00000 0.00001 -0.00003 -0.00002 1.84098 A13 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0.67036 0.00000 -0.00039 0.00002 -0.00037 0.66999 D71 2.70678 0.00000 -0.00038 0.00002 -0.00035 2.70642 D72 1.12498 0.00000 -0.00003 -0.00002 -0.00005 1.12493 D73 -3.07300 0.00000 -0.00003 -0.00001 -0.00004 -3.07305 D74 -0.98312 0.00000 -0.00001 0.00000 -0.00002 -0.98314 D75 -0.99494 0.00000 -0.00001 -0.00006 -0.00008 -0.99502 D76 1.09026 0.00000 -0.00001 -0.00006 -0.00007 1.09019 D77 -3.10304 0.00000 0.00000 -0.00004 -0.00004 -3.10309 D78 -3.13541 0.00000 -0.00001 -0.00008 -0.00008 -3.13550 D79 -1.05021 0.00000 -0.00001 -0.00007 -0.00008 -1.05029 D80 1.03967 0.00000 0.00001 -0.00006 -0.00005 1.03962 D81 3.12308 0.00000 0.00002 -0.00005 -0.00003 3.12305 D82 -0.01957 0.00000 0.00002 -0.00003 -0.00001 -0.01958 D83 -0.01329 0.00000 0.00000 0.00002 0.00001 -0.01327 D84 3.12725 0.00000 -0.00001 0.00004 0.00004 3.12728 D85 -3.12473 0.00000 -0.00001 0.00005 0.00004 -3.12469 D86 0.03236 0.00000 0.00000 0.00006 0.00007 0.03243 D87 0.01182 0.00000 0.00001 -0.00002 -0.00001 0.01181 D88 -3.11427 0.00000 0.00002 -0.00001 0.00002 -3.11426 D89 0.00570 0.00000 0.00000 -0.00001 -0.00001 0.00568 D90 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D91 -3.13485 0.00000 0.00000 -0.00004 -0.00004 -3.13489 D92 0.00457 0.00000 0.00000 -0.00003 -0.00003 0.00454 D93 0.00374 0.00000 0.00001 0.00000 0.00001 0.00375 D94 3.14137 0.00000 0.00001 0.00001 0.00002 3.14139 D95 -3.13566 0.00000 0.00000 -0.00001 0.00000 -3.13567 D96 0.00196 0.00000 0.00001 0.00000 0.00001 0.00197 D97 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D98 3.13422 0.00000 0.00000 0.00002 0.00002 3.13424 D99 3.14035 0.00000 -0.00001 -0.00001 -0.00001 3.14033 D100 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00340 D101 -0.00270 0.00000 0.00000 0.00001 0.00000 -0.00270 D102 3.12341 0.00000 -0.00002 0.00000 -0.00003 3.12338 D103 3.14104 0.00000 -0.00001 -0.00001 -0.00002 3.14102 D104 -0.01604 0.00000 -0.00002 -0.00002 -0.00004 -0.01609 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002085 0.001800 NO RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.662093D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172602 0.018518 -0.030109 2 6 0 0.074058 0.066754 1.511234 3 6 0 1.519277 0.148802 2.069487 4 6 0 2.340581 1.267694 1.421023 5 7 0 2.372118 1.134225 -0.035572 6 6 0 1.021251 1.163580 -0.590055 7 1 0 1.093498 1.057834 -1.679401 8 1 0 0.518936 2.135294 -0.398629 9 6 0 3.227469 2.138794 -0.646998 10 1 0 4.244618 2.048801 -0.249433 11 1 0 3.270305 1.978985 -1.730342 12 1 0 2.882568 3.177061 -0.467978 13 1 0 1.935726 2.250942 1.731162 14 1 0 3.371593 1.216602 1.792012 15 1 0 2.006031 -0.813632 1.874841 16 1 0 1.498322 0.302327 3.151204 17 6 0 -0.724542 1.299284 1.982878 18 8 0 -0.459240 1.957420 2.968962 19 8 0 -1.797904 1.535201 1.198611 20 6 0 -2.680653 2.609774 1.606485 21 6 0 -3.696754 2.128659 2.630958 22 1 0 -3.196644 1.821948 3.553630 23 1 0 -4.394731 2.939326 2.870328 24 1 0 -4.271023 1.281648 2.242185 25 1 0 -2.076213 3.430244 2.000428 26 1 0 -3.164311 2.926397 0.679123 27 6 0 -0.656379 -1.152958 2.113927 28 6 0 -1.152483 -2.201247 1.328530 29 6 0 -1.788620 -3.298650 1.914341 30 6 0 -1.947767 -3.367146 3.297244 31 6 0 -1.468092 -2.323917 4.091518 32 6 0 -0.832175 -1.230690 3.505854 33 1 0 -0.479572 -0.418929 4.135215 34 1 0 -1.590205 -2.358505 5.171077 35 1 0 -2.442902 -4.221152 3.751674 36 1 0 -2.161434 -4.100096 1.281580 37 1 0 -1.049651 -2.174264 0.249658 38 1 0 0.653687 -0.924101 -0.314464 39 1 0 -0.822303 0.041869 -0.482999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545243 0.000000 3 C 2.497761 1.551463 0.000000 4 C 2.892466 2.566616 1.531980 0.000000 5 N 2.466314 2.968700 2.475817 1.463037 0.000000 6 C 1.531311 2.552571 2.889804 2.407469 1.460532 7 H 2.156013 3.493086 3.880952 3.348416 2.083957 8 H 2.176349 2.850325 3.322413 2.717030 2.137342 9 C 3.769394 4.346874 3.775881 2.412902 1.454175 10 H 4.555378 4.941865 4.051527 2.650644 2.094861 11 H 4.041037 4.937654 4.566658 3.361759 2.095854 12 H 4.184739 4.634546 4.179431 2.740029 2.149584 13 H 3.345803 2.878342 2.169536 1.107642 2.135145 14 H 3.871573 3.503530 2.155983 1.096918 2.084659 15 H 2.771782 2.154021 1.095945 2.156337 2.752789 16 H 3.458155 2.184840 1.092759 2.152872 3.407509 17 C 2.548990 1.542511 2.523061 3.116353 3.700093 18 O 3.626705 2.446220 2.827487 3.272740 4.209686 19 O 2.773621 2.399648 3.699218 4.153081 4.367273 20 C 4.187375 3.750261 4.889803 5.200804 5.513990 21 C 5.148388 4.441201 5.607323 6.217284 6.703021 22 H 5.239023 4.236694 5.219388 5.959536 6.660814 23 H 6.148511 5.483510 6.588161 7.089377 7.582407 24 H 5.148264 4.570556 5.902605 6.662417 7.024331 25 H 4.562908 4.021945 4.868283 4.951808 5.404132 26 H 4.482606 4.399659 5.619977 5.797029 5.862995 27 C 2.580011 1.544175 2.535751 3.914261 4.361576 28 C 2.920463 2.584882 3.634563 4.923779 5.040730 29 C 4.316351 3.867559 4.780291 6.176177 6.384692 30 C 5.199035 4.366838 5.088189 6.587250 7.073288 31 C 5.016641 3.840755 4.373480 5.876835 6.613534 32 C 3.882414 2.546199 3.081473 4.544757 5.329354 33 H 4.238704 2.725375 2.930008 4.262017 5.285819 34 H 5.984151 4.695328 5.057206 6.531715 7.416762 35 H 6.254403 5.453513 6.133932 7.644676 8.136813 36 H 4.912355 4.734217 5.676404 7.007193 7.048837 37 H 2.525958 2.806503 3.912519 4.971201 4.768224 38 H 1.095824 2.156603 2.753832 3.265194 2.695828 39 H 1.093385 2.186561 3.465490 3.889959 3.405549 6 7 8 9 10 6 C 0.000000 7 H 1.096849 0.000000 8 H 1.110492 1.769581 0.000000 9 C 2.412816 2.605410 2.719898 0.000000 10 H 3.360020 3.599498 3.729671 1.095787 0.000000 11 H 2.650166 2.364234 3.060705 1.095905 1.774049 12 H 2.744724 3.026457 2.583959 1.108604 1.782109 13 H 2.721519 3.710093 2.560601 2.708656 3.048705 14 H 3.346814 4.155194 3.712217 2.611509 2.371124 15 H 3.309815 4.119192 4.009524 4.070430 4.209197 16 H 3.868640 4.906060 4.113427 4.559484 4.707085 17 C 3.112265 4.095834 2.813668 4.820727 5.498868 18 O 3.935560 4.982723 3.511287 5.167193 5.700237 19 O 3.359324 4.107437 2.877331 5.387482 6.234797 20 C 4.540964 5.239254 3.805652 6.340813 7.191558 21 C 5.793607 6.532410 5.191386 7.660938 8.447984 22 H 5.949303 6.809831 5.433606 7.682115 8.359853 23 H 6.667862 7.372971 5.956230 8.432696 9.228451 24 H 6.003639 6.648836 5.535912 8.081426 8.905775 25 H 4.630621 5.405233 3.763930 6.066774 6.850049 26 H 4.715640 5.213742 3.918380 6.575238 7.518286 27 C 3.936027 4.726416 4.301965 5.791598 6.313201 28 C 4.441638 4.971286 4.958055 6.474770 7.048516 29 C 5.837712 6.340390 6.340536 7.828627 8.347283 30 C 6.667356 7.320979 7.072549 8.523818 8.958629 31 C 6.346384 7.162506 6.632817 8.026058 8.402356 32 C 5.093544 5.986020 5.329197 6.714187 7.115552 33 H 5.204323 6.202027 5.298756 6.569144 6.901652 34 H 7.239850 8.111885 7.460853 8.791227 9.102277 35 H 7.736040 8.358852 8.148737 9.589074 10.002205 36 H 6.429525 6.779840 6.991965 8.466607 9.010574 37 H 4.016835 4.331376 4.631742 6.140050 6.790631 38 H 2.137631 2.446334 3.063517 4.014505 4.662313 39 H 2.160646 2.476663 2.487663 4.563403 5.454909 11 12 13 14 15 11 H 0.000000 12 H 1.783056 0.000000 13 H 3.719821 2.567182 0.000000 14 H 3.605338 3.031518 1.770671 0.000000 15 H 4.732277 4.709857 3.068746 2.448157 0.000000 16 H 5.457160 4.824802 2.450498 2.488462 1.769812 17 C 5.496253 4.748051 2.836554 4.101413 3.454289 18 O 5.999451 4.946490 2.711856 4.075451 3.866961 19 O 5.870472 5.232594 3.838735 5.213188 4.521529 20 C 6.851730 5.964448 4.631982 6.213295 5.810054 21 C 8.220903 7.347791 5.705210 7.176156 6.461467 22 H 8.352631 7.413938 5.463208 6.827260 6.068973 23 H 8.991173 8.009987 6.468868 8.027847 7.486350 24 H 8.552126 7.881081 6.302730 7.656139 6.627710 25 H 6.679075 5.544965 4.190335 5.884066 5.889904 26 H 6.935949 6.159823 5.251038 6.846894 6.492302 27 C 6.325054 6.159500 4.295585 4.684336 2.694574 28 C 6.811173 6.959546 5.433335 5.688917 3.492870 29 C 8.168835 8.332483 6.685976 6.857862 4.536105 30 C 9.004776 8.963017 7.006928 7.181369 4.916927 31 C 8.652249 8.365286 6.171433 6.422270 4.389094 32 C 7.385804 7.001352 4.788796 5.157340 3.299932 33 H 7.363173 6.739771 4.329127 4.795522 3.382795 34 H 9.490414 9.080040 6.746274 6.987053 5.117100 35 H 10.056587 10.044882 8.071113 8.198646 5.909882 36 H 8.690839 9.025515 7.571296 7.690398 5.340465 37 H 6.311251 6.679374 5.539835 5.781369 3.718835 38 H 4.156838 4.670225 3.988622 4.050539 2.575674 39 H 4.696565 4.853424 4.170040 4.913700 3.780313 16 17 18 19 20 16 H 0.000000 17 C 2.701857 0.000000 18 O 2.569940 1.214861 0.000000 19 O 4.024637 1.350125 2.259299 0.000000 20 C 5.017400 2.384413 2.686370 1.449246 0.000000 21 C 5.531272 3.153081 3.259612 2.451417 1.521013 22 H 4.951151 2.975185 2.802422 2.754054 2.162936 23 H 6.462254 4.116745 4.057334 3.392597 2.154987 24 H 5.922054 3.555992 3.938853 2.696230 2.167327 25 H 4.887274 2.523552 2.392043 2.076428 1.092571 26 H 5.893816 3.209322 3.674192 2.018009 1.092783 27 C 2.799381 2.456687 3.231779 3.060569 4.302712 28 C 4.076370 3.586784 4.523948 3.794007 5.055539 29 C 5.029996 4.719953 5.523201 4.886561 5.983308 30 C 5.036059 4.999940 5.538454 5.334766 6.254547 31 C 4.071973 4.257559 4.539576 4.834302 5.655704 32 C 2.811963 2.954964 3.254440 3.729096 4.666223 33 H 2.323909 2.764926 2.647185 3.765669 4.517994 34 H 4.549606 4.928834 4.975500 5.566379 6.211215 35 H 6.029567 6.046207 6.536230 6.330068 7.163792 36 H 6.022511 5.631144 6.514462 5.647620 6.737767 37 H 4.587444 3.895547 4.981366 3.901349 5.233370 38 H 3.772054 3.481485 4.508065 3.787857 5.224571 39 H 4.319789 2.769693 3.964490 2.451458 3.796517 21 22 23 24 25 21 C 0.000000 22 H 1.093392 0.000000 23 H 1.096198 1.775063 0.000000 24 H 1.094695 1.779354 1.777010 0.000000 25 H 2.172060 2.500884 2.524530 3.080925 0.000000 26 H 2.174751 3.079552 2.513062 2.524514 1.784283 27 C 4.503356 4.168423 5.594122 4.359978 4.799432 28 C 5.188229 5.031476 6.270151 4.763466 5.746165 29 C 5.797431 5.557906 6.827742 5.220051 6.735587 30 C 5.805753 5.343418 6.778014 5.303013 6.921180 31 C 5.188988 4.523870 6.144773 4.927124 6.152465 32 C 4.500721 3.861553 5.521298 4.442339 5.053538 33 H 4.370727 3.569629 5.310959 4.566248 4.682169 34 H 5.569955 4.761614 6.420734 5.386641 6.618069 35 H 6.568733 6.093144 7.473878 5.991777 7.857811 36 H 6.555564 6.426855 7.554151 5.859718 7.565053 37 H 5.585060 5.612087 6.648780 5.127448 5.960666 38 H 6.076282 6.109663 7.110239 5.971143 5.636612 39 H 4.723758 5.010044 5.692302 4.566984 4.384151 26 27 28 29 30 26 H 0.000000 27 C 4.998952 0.000000 28 C 5.546342 1.400671 0.000000 29 C 6.493804 2.434297 1.397190 0.000000 30 C 6.924104 2.823216 2.422320 1.393714 0.000000 31 C 6.487479 2.437394 2.783660 2.406853 1.396168 32 C 5.541718 1.405136 2.405269 2.779237 2.419195 33 H 5.508502 2.157699 3.392189 3.865059 3.398496 34 H 7.112358 3.416364 3.870594 3.395522 2.157882 35 H 7.813351 3.909949 3.408347 2.157519 1.086735 36 H 7.123223 3.412274 2.150771 1.087057 2.155405 37 H 5.538318 2.161765 1.084097 2.140441 3.393723 38 H 5.512772 2.768706 2.755501 4.070740 5.077447 39 H 3.893074 2.863419 2.902107 4.223752 5.213280 31 32 33 34 35 31 C 0.000000 32 C 1.393749 0.000000 33 H 2.146640 1.085993 0.000000 34 H 1.086994 2.149312 2.463427 0.000000 35 H 2.159919 3.405545 4.296356 2.492238 0.000000 36 H 3.395775 3.866240 4.952059 4.299724 2.489025 37 H 3.867477 3.397122 4.301598 4.954443 4.288941 38 H 5.086660 4.110549 4.619429 6.097847 6.082179 39 H 5.190394 4.186939 4.653783 6.190319 6.223516 36 37 38 39 36 H 0.000000 37 H 2.451480 0.000000 38 H 4.534227 2.186894 0.000000 39 H 4.697115 2.345148 1.772019 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.004660 -0.647601 -1.288112 2 6 0 0.239137 -0.392919 0.029798 3 6 0 0.987478 -1.149799 1.158582 4 6 0 2.486170 -0.833649 1.189159 5 7 0 3.117878 -1.106118 -0.102036 6 6 0 2.494895 -0.318452 -1.162522 7 1 0 2.996394 -0.556466 -2.108526 8 1 0 2.628952 0.771618 -0.998302 9 6 0 4.555965 -0.896932 -0.049405 10 1 0 4.995357 -1.545512 0.716774 11 1 0 5.003863 -1.159042 -1.014647 12 1 0 4.839274 0.148629 0.186267 13 1 0 2.635884 0.218354 1.501803 14 1 0 2.969763 -1.462718 1.946549 15 1 0 0.849900 -2.223431 0.986878 16 1 0 0.551333 -0.906102 2.130442 17 6 0 0.193397 1.111138 0.369005 18 8 0 0.284088 1.568575 1.490796 19 8 0 -0.016935 1.869470 -0.728050 20 6 0 -0.179716 3.293771 -0.515487 21 6 0 -1.618567 3.636573 -0.160979 22 1 0 -1.896945 3.184941 0.795075 23 1 0 -1.730489 4.723587 -0.074241 24 1 0 -2.306196 3.278908 -0.934024 25 1 0 0.510323 3.612722 0.269259 26 1 0 0.117565 3.742733 -1.466398 27 6 0 -1.235372 -0.848354 -0.023830 28 6 0 -1.799550 -1.452397 -1.154632 29 6 0 -3.132706 -1.870527 -1.155681 30 6 0 -3.931125 -1.687072 -0.028156 31 6 0 -3.385018 -1.076126 1.102240 32 6 0 -2.054483 -0.661137 1.102409 33 1 0 -1.648664 -0.172049 1.983025 34 1 0 -3.996008 -0.919331 1.987487 35 1 0 -4.967970 -2.012557 -0.030283 36 1 0 -3.544468 -2.339554 -2.045713 37 1 0 -1.206134 -1.603395 -2.049240 38 1 0 0.917056 -1.711308 -1.536476 39 1 0 0.567846 -0.070655 -2.107758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542012 0.3272226 0.2520048 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.8748808817 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000003 0.000010 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) = -789.452268180 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 0.000000807 -0.000002543 0.000001745 2 6 0.000002570 0.000002379 0.000000826 3 6 -0.000003209 0.000001360 -0.000000849 4 6 0.000000116 0.000000850 -0.000001102 5 7 0.000000372 -0.000001779 0.000000807 6 6 -0.000001983 -0.000003169 -0.000001613 7 1 0.000000012 -0.000005000 -0.000000996 8 1 0.000000271 -0.000002551 -0.000002763 9 6 0.000000006 -0.000000609 -0.000002124 10 1 -0.000000260 -0.000000633 -0.000002397 11 1 -0.000000048 -0.000003693 -0.000001998 12 1 -0.000001275 -0.000002071 -0.000004145 13 1 -0.000001314 0.000003105 -0.000002815 14 1 -0.000000928 0.000002928 -0.000000148 15 1 0.000001748 0.000001845 0.000002864 16 1 0.000000526 0.000003725 -0.000000421 17 6 -0.000006086 -0.000000029 -0.000004525 18 8 -0.000001551 0.000003746 -0.000003799 19 8 0.000004989 -0.000003369 -0.000001231 20 6 -0.000004738 0.000000562 -0.000002473 21 6 -0.000000378 0.000000648 -0.000004712 22 1 -0.000001355 0.000001756 -0.000003336 23 1 -0.000001843 -0.000000819 -0.000005426 24 1 -0.000001036 -0.000001090 -0.000002830 25 1 -0.000000539 -0.000000879 -0.000006570 26 1 -0.000000919 -0.000003232 -0.000006032 27 6 0.000000914 -0.000006616 -0.000008281 28 6 0.000007046 0.000012140 0.000006980 29 6 -0.000001515 -0.000006537 0.000016196 30 6 0.000000270 -0.000003919 -0.000004808 31 6 0.000007662 0.000016794 0.000004035 32 6 -0.000005658 -0.000003022 0.000013683 33 1 -0.000000550 0.000004597 0.000000586 34 1 0.000000468 0.000004860 0.000004470 35 1 0.000002067 0.000003342 0.000008529 36 1 0.000002699 -0.000000865 0.000006958 37 1 0.000000873 -0.000004288 0.000004123 38 1 0.000001575 -0.000003113 0.000002969 39 1 0.000000193 -0.000004810 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016794 RMS 0.000004256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008418 RMS 0.000001433 Search for a local minimum. Step number 21 out of a maximum of 227 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 13 14 15 16 17 18 19 21 DE= 6.04D-08 DEPred=-6.66D-09 R=-9.07D+00 Trust test=-9.07D+00 RLast= 1.06D-03 DXMaxT set to 2.47D-01 ITU= -1 0 0 1 1 1 1 1 1 0 -1 0 0 -1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00310 0.00355 0.00391 0.00427 0.00545 Eigenvalues --- 0.00642 0.00936 0.01047 0.01905 0.02040 Eigenvalues --- 0.02217 0.02260 0.02781 0.02802 0.02833 Eigenvalues --- 0.02858 0.02867 0.02873 0.02875 0.02882 Eigenvalues --- 0.03732 0.04109 0.04309 0.04558 0.04954 Eigenvalues --- 0.04983 0.05034 0.05254 0.05344 0.05509 Eigenvalues --- 0.05669 0.05771 0.05824 0.06650 0.07132 Eigenvalues --- 0.07369 0.07554 0.07997 0.08146 0.08195 Eigenvalues --- 0.08973 0.09273 0.09472 0.09771 0.11687 Eigenvalues --- 0.12267 0.13222 0.13782 0.15365 0.15408 Eigenvalues --- 0.15628 0.15951 0.15987 0.15996 0.16000 Eigenvalues --- 0.16006 0.16015 0.16023 0.16058 0.16144 Eigenvalues --- 0.16439 0.18289 0.19784 0.21288 0.21926 Eigenvalues --- 0.22021 0.23597 0.25181 0.25645 0.26821 Eigenvalues --- 0.27064 0.27310 0.27854 0.28335 0.28827 Eigenvalues --- 0.29074 0.30854 0.31105 0.31694 0.31811 Eigenvalues --- 0.31881 0.31911 0.31964 0.31986 0.32073 Eigenvalues --- 0.32096 0.32127 0.32134 0.32135 0.32141 Eigenvalues --- 0.32254 0.32434 0.32632 0.32690 0.33217 Eigenvalues --- 0.33246 0.33532 0.34428 0.35049 0.35667 Eigenvalues --- 0.36308 0.37409 0.39404 0.49583 0.50598 Eigenvalues --- 0.51101 0.51509 0.56584 0.57104 0.59150 Eigenvalues --- 0.98609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92392 0.11345 -0.02473 -0.01753 0.00489 Iteration 1 RMS(Cart)= 0.00005846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92009 0.00000 0.00000 -0.00001 -0.00001 2.92008 R2 2.89376 0.00000 0.00000 0.00000 0.00000 2.89376 R3 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 R4 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R5 2.93184 0.00000 -0.00001 0.00000 -0.00001 2.93183 R6 2.91492 0.00000 0.00000 0.00000 0.00000 2.91492 R7 2.91807 0.00000 0.00000 0.00001 0.00000 2.91807 R8 2.89502 0.00000 0.00000 0.00000 0.00000 2.89502 R9 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R10 2.06502 0.00000 0.00000 0.00000 0.00000 2.06501 R11 2.76474 0.00000 0.00000 0.00000 0.00000 2.76474 R12 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 R13 2.07288 0.00000 0.00000 0.00000 0.00000 2.07287 R14 2.76001 0.00000 0.00000 0.00000 0.00001 2.76001 R15 2.74799 0.00000 0.00000 0.00000 0.00000 2.74800 R16 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R17 2.09852 0.00000 0.00000 0.00000 0.00000 2.09853 R18 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 R19 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R20 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 R21 2.29575 0.00000 0.00000 0.00000 0.00000 2.29575 R22 2.55137 -0.00001 0.00000 -0.00001 -0.00001 2.55136 R23 2.73868 0.00000 0.00000 0.00001 0.00000 2.73868 R24 2.87430 0.00000 0.00000 0.00000 0.00000 2.87429 R25 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R26 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R27 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R28 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R29 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 R30 2.64688 -0.00001 0.00000 -0.00001 -0.00002 2.64687 R31 2.65532 0.00001 0.00000 0.00001 0.00002 2.65534 R32 2.64031 0.00001 0.00000 0.00001 0.00001 2.64032 R33 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R34 2.63374 -0.00001 0.00000 -0.00001 -0.00001 2.63373 R35 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R36 2.63838 0.00001 0.00000 0.00001 0.00001 2.63839 R37 2.05363 0.00000 0.00000 0.00000 0.00000 2.05363 R38 2.63380 -0.00001 0.00000 -0.00002 -0.00002 2.63379 R39 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R40 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 A1 1.95707 0.00000 0.00000 -0.00001 -0.00001 1.95706 A2 1.88987 0.00000 0.00000 0.00000 0.00000 1.88986 A3 1.93314 0.00000 0.00000 0.00000 0.00000 1.93314 A4 1.88077 0.00000 0.00000 0.00001 0.00001 1.88078 A5 1.91437 0.00000 0.00000 0.00000 0.00001 1.91438 A6 1.88637 0.00000 0.00000 0.00000 0.00000 1.88637 A7 1.87671 0.00000 0.00000 -0.00001 -0.00001 1.87670 A8 1.94223 0.00000 0.00000 -0.00001 -0.00001 1.94222 A9 1.97667 0.00000 0.00000 0.00000 0.00000 1.97667 A10 1.90710 0.00000 0.00000 0.00001 0.00000 1.90710 A11 1.91981 0.00000 0.00000 0.00001 0.00001 1.91982 A12 1.84098 0.00000 0.00000 0.00000 0.00000 1.84098 A13 1.96677 0.00000 -0.00001 0.00000 0.00000 1.96677 A14 1.87903 0.00000 0.00000 0.00001 0.00001 1.87904 A15 1.92384 0.00000 0.00000 0.00001 0.00001 1.92385 A16 1.90509 0.00000 0.00000 -0.00001 0.00000 1.90508 A17 1.90358 0.00000 0.00000 -0.00001 0.00000 1.90358 A18 1.88358 0.00000 0.00000 -0.00001 -0.00001 1.88357 A19 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A20 1.91119 0.00000 0.00000 0.00000 0.00000 1.91120 A21 1.90363 0.00000 0.00000 0.00000 0.00000 1.90363 A22 1.94725 0.00000 0.00000 0.00000 0.00000 1.94725 A23 1.88832 0.00000 0.00000 0.00001 0.00000 1.88832 A24 1.86523 0.00000 0.00000 0.00000 0.00000 1.86523 A25 1.93500 0.00000 0.00000 0.00000 0.00000 1.93500 A26 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 A27 1.95037 0.00000 0.00000 0.00000 0.00000 1.95037 A28 1.93771 0.00000 0.00000 0.00000 0.00000 1.93770 A29 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A30 1.91835 0.00000 0.00000 0.00001 0.00000 1.91836 A31 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A32 1.95036 0.00000 0.00000 -0.00001 -0.00001 1.95035 A33 1.86017 0.00000 0.00000 0.00000 0.00000 1.86017 A34 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A35 1.91548 0.00000 0.00000 0.00000 0.00000 1.91548 A36 1.97805 0.00000 0.00000 0.00000 0.00000 1.97805 A37 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A38 1.88295 0.00000 0.00000 0.00000 0.00000 1.88296 A39 1.88427 0.00000 0.00000 0.00000 0.00000 1.88427 A40 2.17486 0.00000 0.00000 0.00000 0.00000 2.17486 A41 1.95369 0.00000 0.00000 0.00001 0.00001 1.95370 A42 2.15370 0.00000 0.00000 0.00000 -0.00001 2.15369 A43 2.03793 -0.00001 -0.00001 -0.00001 -0.00002 2.03791 A44 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A45 1.89791 0.00000 0.00000 -0.00001 -0.00002 1.89789 A46 1.81892 0.00000 0.00000 0.00000 0.00000 1.81892 A47 1.94363 0.00000 0.00000 0.00001 0.00001 1.94364 A48 1.94719 0.00000 0.00000 0.00001 0.00001 1.94719 A49 1.91055 0.00000 0.00000 0.00000 0.00000 1.91055 A50 1.93002 0.00000 0.00001 0.00000 0.00000 1.93003 A51 1.91614 0.00000 0.00000 0.00001 0.00001 1.91614 A52 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A53 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A54 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A55 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A56 2.14105 0.00000 0.00000 0.00000 0.00001 2.14106 A57 2.08232 0.00000 -0.00001 0.00000 0.00000 2.08232 A58 2.05980 0.00000 0.00000 0.00000 0.00000 2.05979 A59 2.11063 0.00000 0.00000 0.00000 0.00000 2.11063 A60 2.10111 0.00000 0.00000 0.00001 0.00001 2.10112 A61 2.07144 0.00000 0.00000 -0.00001 -0.00001 2.07143 A62 2.10205 0.00000 0.00000 0.00000 0.00000 2.10205 A63 2.08422 0.00000 0.00000 -0.00001 0.00000 2.08422 A64 2.09691 0.00000 0.00000 0.00001 0.00000 2.09691 A65 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A66 2.10083 0.00000 0.00000 0.00001 0.00001 2.10084 A67 2.10115 0.00000 0.00000 0.00000 0.00000 2.10114 A68 2.09878 0.00000 0.00000 0.00000 0.00000 2.09879 A69 2.09744 0.00000 0.00000 -0.00001 -0.00001 2.09743 A70 2.08696 0.00000 0.00000 0.00001 0.00001 2.08697 A71 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A72 2.08530 0.00000 0.00000 0.00000 -0.00001 2.08530 A73 2.08395 0.00000 0.00000 0.00000 0.00001 2.08396 D1 -0.91637 0.00000 -0.00001 -0.00003 -0.00004 -0.91641 D2 1.17158 0.00000 -0.00001 -0.00003 -0.00004 1.17154 D3 -3.04111 0.00000 -0.00001 -0.00003 -0.00004 -3.04116 D4 1.15640 0.00000 -0.00001 -0.00003 -0.00004 1.15637 D5 -3.03883 0.00000 -0.00001 -0.00003 -0.00004 -3.03888 D6 -0.96834 0.00000 -0.00001 -0.00003 -0.00005 -0.96839 D7 -3.06126 0.00000 -0.00002 -0.00003 -0.00004 -3.06130 D8 -0.97331 0.00000 -0.00002 -0.00003 -0.00005 -0.97336 D9 1.09718 0.00000 -0.00002 -0.00003 -0.00005 1.09713 D10 1.01770 0.00000 0.00000 0.00002 0.00002 1.01772 D11 3.10001 0.00000 0.00000 0.00002 0.00002 3.10003 D12 -1.14917 0.00000 0.00000 0.00003 0.00002 -1.14915 D13 -1.06043 0.00000 0.00000 0.00003 0.00002 -1.06040 D14 1.02188 0.00000 0.00000 0.00003 0.00003 1.02190 D15 3.05588 0.00000 0.00000 0.00003 0.00003 3.05591 D16 -3.11002 0.00000 0.00000 0.00002 0.00002 -3.11000 D17 -1.02772 0.00000 0.00000 0.00002 0.00002 -1.02770 D18 1.00629 0.00000 0.00000 0.00002 0.00002 1.00631 D19 0.89581 0.00000 0.00002 0.00002 0.00004 0.89585 D20 -1.20589 0.00000 0.00001 0.00002 0.00004 -1.20585 D21 3.02685 0.00000 0.00001 0.00002 0.00003 3.02689 D22 -1.21438 0.00000 0.00001 0.00003 0.00005 -1.21433 D23 2.96711 0.00000 0.00001 0.00004 0.00005 2.96716 D24 0.91666 0.00000 0.00001 0.00003 0.00005 0.91671 D25 3.05562 0.00000 0.00001 0.00002 0.00003 3.05565 D26 0.95393 0.00000 0.00001 0.00002 0.00004 0.95396 D27 -1.09652 0.00000 0.00001 0.00002 0.00003 -1.09649 D28 -2.48290 0.00000 0.00000 0.00001 0.00001 -2.48289 D29 0.70396 0.00000 0.00001 -0.00001 0.00000 0.70397 D30 -0.41310 0.00000 -0.00001 0.00000 0.00000 -0.41311 D31 2.77376 0.00000 0.00001 -0.00002 -0.00001 2.77375 D32 1.65006 0.00000 0.00000 0.00002 0.00002 1.65008 D33 -1.44626 0.00000 0.00002 -0.00001 0.00001 -1.44625 D34 0.01888 0.00000 -0.00002 0.00001 -0.00001 0.01887 D35 -3.12806 0.00000 -0.00001 0.00004 0.00003 -3.12802 D36 -2.08154 0.00000 -0.00001 0.00001 0.00000 -2.08154 D37 1.05471 0.00000 -0.00001 0.00005 0.00004 1.05475 D38 2.14702 0.00000 -0.00001 0.00000 -0.00001 2.14701 D39 -0.99991 0.00000 -0.00001 0.00003 0.00002 -0.99989 D40 -0.97142 0.00000 -0.00001 0.00000 -0.00001 -0.97144 D41 1.19206 0.00000 -0.00001 0.00000 -0.00002 1.19205 D42 -3.05560 0.00000 -0.00001 -0.00001 -0.00002 -3.05562 D43 1.11525 0.00000 -0.00001 0.00001 -0.00001 1.11524 D44 -3.00445 0.00000 -0.00001 0.00000 -0.00001 -3.00446 D45 -0.96893 0.00000 -0.00001 0.00000 -0.00001 -0.96894 D46 -3.11385 0.00000 -0.00001 -0.00001 -0.00002 -3.11387 D47 -0.95037 0.00000 -0.00001 -0.00001 -0.00002 -0.95039 D48 1.08515 0.00000 -0.00001 -0.00002 -0.00002 1.08513 D49 1.02548 0.00000 0.00000 -0.00001 -0.00001 1.02547 D50 -3.07123 0.00000 0.00000 -0.00002 -0.00001 -3.07124 D51 -1.11749 0.00000 0.00000 -0.00001 -0.00001 -1.11751 D52 1.06898 0.00000 0.00000 -0.00001 -0.00002 1.06896 D53 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11871 D54 -0.97799 0.00000 0.00000 -0.00001 -0.00001 -0.97801 D55 -1.04791 0.00000 0.00001 0.00000 0.00001 -1.04791 D56 -3.13866 0.00000 0.00001 0.00000 0.00001 -3.13866 D57 1.10065 0.00000 0.00001 0.00000 0.00001 1.10066 D58 3.05017 0.00000 0.00001 0.00000 0.00001 3.05018 D59 0.95942 0.00000 0.00001 0.00000 0.00001 0.95943 D60 -1.08446 0.00000 0.00001 0.00001 0.00001 -1.08444 D61 1.02061 0.00000 0.00000 0.00003 0.00003 1.02064 D62 3.09050 0.00000 0.00000 0.00002 0.00002 3.09052 D63 -1.08475 0.00000 0.00000 0.00002 0.00002 -1.08472 D64 -3.08465 0.00000 0.00000 0.00002 0.00002 -3.08463 D65 -1.01477 0.00000 0.00000 0.00002 0.00002 -1.01475 D66 1.09317 0.00000 0.00000 0.00002 0.00002 1.09319 D67 3.06260 0.00000 -0.00002 0.00002 0.00000 3.06260 D68 -0.03437 0.00000 0.00000 0.00000 -0.00001 -0.03437 D69 -1.47645 0.00000 0.00002 0.00004 0.00006 -1.47639 D70 0.66999 0.00000 0.00002 0.00004 0.00005 0.67004 D71 2.70642 0.00000 0.00002 0.00003 0.00005 2.70647 D72 1.12493 0.00000 0.00000 -0.00004 -0.00004 1.12489 D73 -3.07305 0.00000 0.00000 -0.00004 -0.00004 -3.07309 D74 -0.98314 0.00000 0.00000 -0.00004 -0.00004 -0.98318 D75 -0.99502 0.00000 0.00000 -0.00003 -0.00003 -0.99505 D76 1.09019 0.00000 0.00001 -0.00003 -0.00002 1.09016 D77 -3.10309 0.00000 0.00000 -0.00003 -0.00002 -3.10311 D78 -3.13550 0.00000 0.00000 -0.00004 -0.00004 -3.13554 D79 -1.05029 0.00000 0.00000 -0.00004 -0.00004 -1.05033 D80 1.03962 0.00000 0.00000 -0.00004 -0.00004 1.03958 D81 3.12305 0.00000 0.00001 0.00001 0.00002 3.12306 D82 -0.01958 0.00000 0.00000 0.00001 0.00002 -0.01957 D83 -0.01327 0.00000 0.00000 -0.00002 -0.00002 -0.01329 D84 3.12728 0.00000 0.00000 -0.00002 -0.00002 3.12726 D85 -3.12469 0.00000 -0.00001 -0.00001 -0.00001 -3.12470 D86 0.03243 0.00000 0.00000 -0.00001 -0.00001 0.03242 D87 0.01181 0.00000 0.00000 0.00002 0.00002 0.01183 D88 -3.11426 0.00000 0.00001 0.00002 0.00002 -3.11423 D89 0.00568 0.00000 0.00000 0.00001 0.00000 0.00569 D90 -3.13807 0.00000 0.00000 0.00000 0.00000 -3.13807 D91 -3.13489 0.00000 0.00000 0.00000 0.00001 -3.13488 D92 0.00454 0.00000 0.00001 -0.00001 0.00000 0.00454 D93 0.00375 0.00000 0.00000 0.00001 0.00001 0.00376 D94 3.14139 0.00000 0.00000 -0.00001 0.00000 3.14138 D95 -3.13567 0.00000 0.00000 0.00002 0.00002 -3.13565 D96 0.00197 0.00000 0.00000 0.00000 0.00000 0.00198 D97 -0.00521 0.00000 0.00000 0.00000 -0.00001 -0.00522 D98 3.13424 0.00000 0.00000 0.00000 -0.00001 3.13423 D99 3.14033 0.00000 0.00000 0.00001 0.00001 3.14034 D100 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D101 -0.00270 0.00000 0.00000 -0.00001 -0.00001 -0.00271 D102 3.12338 0.00000 -0.00001 0.00000 -0.00001 3.12337 D103 3.14102 0.00000 0.00000 -0.00001 -0.00001 3.14101 D104 -0.01609 0.00000 -0.00001 0.00000 -0.00001 -0.01610 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-9.087923D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5452 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5313 -DE/DX = 0.0 ! ! R3 R(1,38) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5515 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5425 -DE/DX = 0.0 ! ! R7 R(2,27) 1.5442 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,5) 1.463 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1076 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0969 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4605 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4542 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1105 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0959 -DE/DX = 0.0 ! ! R20 R(9,12) 1.1086 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2149 -DE/DX = 0.0 ! ! R22 R(17,19) 1.3501 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4492 -DE/DX = 0.0 ! ! R24 R(20,21) 1.521 -DE/DX = 0.0 ! ! R25 R(20,25) 1.0926 -DE/DX = 0.0 ! ! R26 R(20,26) 1.0928 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0934 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0962 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0947 -DE/DX = 0.0 ! ! R30 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R31 R(27,32) 1.4051 -DE/DX = 0.0 ! ! R32 R(28,29) 1.3972 -DE/DX = 0.0 ! ! R33 R(28,37) 1.0841 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3937 -DE/DX = 0.0 ! ! R35 R(29,36) 1.0871 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3962 -DE/DX = 0.0 ! ! R37 R(30,35) 1.0867 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3937 -DE/DX = 0.0 ! ! R39 R(31,34) 1.087 -DE/DX = 0.0 ! ! R40 R(32,33) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.132 -DE/DX = 0.0 ! ! A2 A(2,1,38) 108.2814 -DE/DX = 0.0 ! ! A3 A(2,1,39) 110.7609 -DE/DX = 0.0 ! ! A4 A(6,1,38) 107.7602 -DE/DX = 0.0 ! ! A5 A(6,1,39) 109.6851 -DE/DX = 0.0 ! ! A6 A(38,1,39) 108.0811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5274 -DE/DX = 0.0 ! ! A8 A(1,2,17) 111.2816 -DE/DX = 0.0 ! ! A9 A(1,2,27) 113.2551 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.2685 -DE/DX = 0.0 ! ! A11 A(3,2,27) 109.9968 -DE/DX = 0.0 ! ! A12 A(17,2,27) 105.4803 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6878 -DE/DX = 0.0 ! ! A14 A(2,3,15) 107.6606 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.2279 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.1534 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.0673 -DE/DX = 0.0 ! ! A18 A(15,3,16) 107.921 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4906 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.5034 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.0697 -DE/DX = 0.0 ! ! A22 A(5,4,13) 111.5693 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.1925 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.8698 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.8671 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.6089 -DE/DX = 0.0 ! ! A27 A(6,5,9) 111.7481 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.0224 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.1217 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.9135 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.3118 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.7475 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.5801 -DE/DX = 0.0 ! ! A34 A(5,9,10) 109.6765 -DE/DX = 0.0 ! ! A35 A(5,9,11) 109.7488 -DE/DX = 0.0 ! ! A36 A(5,9,12) 113.3341 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.083 -DE/DX = 0.0 ! ! A38 A(10,9,12) 107.8854 -DE/DX = 0.0 ! ! A39 A(11,9,12) 107.9606 -DE/DX = 0.0 ! ! A40 A(2,17,18) 124.6104 -DE/DX = 0.0 ! ! A41 A(2,17,19) 111.9382 -DE/DX = 0.0 ! ! A42 A(18,17,19) 123.3977 -DE/DX = 0.0 ! ! A43 A(17,19,20) 116.7646 -DE/DX = 0.0 ! ! A44 A(19,20,21) 111.2192 -DE/DX = 0.0 ! ! A45 A(19,20,25) 108.7422 -DE/DX = 0.0 ! ! A46 A(19,20,26) 104.2164 -DE/DX = 0.0 ! ! A47 A(21,20,25) 111.3619 -DE/DX = 0.0 ! ! A48 A(21,20,26) 111.5655 -DE/DX = 0.0 ! ! A49 A(25,20,26) 109.4666 -DE/DX = 0.0 ! ! A50 A(20,21,22) 110.5823 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7865 -DE/DX = 0.0 ! ! A52 A(20,21,24) 110.854 -DE/DX = 0.0 ! ! A53 A(22,21,23) 108.3254 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.8197 -DE/DX = 0.0 ! ! A55 A(23,21,24) 108.405 -DE/DX = 0.0 ! ! A56 A(2,27,28) 122.6734 -DE/DX = 0.0 ! ! A57 A(2,27,32) 119.3083 -DE/DX = 0.0 ! ! A58 A(28,27,32) 118.0176 -DE/DX = 0.0 ! ! A59 A(27,28,29) 120.9304 -DE/DX = 0.0 ! ! A60 A(27,28,37) 120.3846 -DE/DX = 0.0 ! ! A61 A(29,28,37) 118.685 -DE/DX = 0.0 ! ! A62 A(28,29,30) 120.4387 -DE/DX = 0.0 ! ! A63 A(28,29,36) 119.4171 -DE/DX = 0.0 ! ! A64 A(30,29,36) 120.1441 -DE/DX = 0.0 ! ! A65 A(29,30,31) 119.2439 -DE/DX = 0.0 ! ! A66 A(29,30,35) 120.3688 -DE/DX = 0.0 ! ! A67 A(31,30,35) 120.3868 -DE/DX = 0.0 ! ! A68 A(30,31,32) 120.2515 -DE/DX = 0.0 ! ! A69 A(30,31,34) 120.1743 -DE/DX = 0.0 ! ! A70 A(32,31,34) 119.5741 -DE/DX = 0.0 ! ! A71 A(27,32,31) 121.1133 -DE/DX = 0.0 ! ! A72 A(27,32,33) 119.4791 -DE/DX = 0.0 ! ! A73 A(31,32,33) 119.4017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.5041 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 67.1265 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -174.243 -DE/DX = 0.0 ! ! D4 D(38,1,2,3) 66.2571 -DE/DX = 0.0 ! ! D5 D(38,1,2,17) -174.1123 -DE/DX = 0.0 ! ! D6 D(38,1,2,27) -55.4819 -DE/DX = 0.0 ! ! D7 D(39,1,2,3) -175.3971 -DE/DX = 0.0 ! ! D8 D(39,1,2,17) -55.7665 -DE/DX = 0.0 ! ! D9 D(39,1,2,27) 62.8639 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 58.3102 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6173 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.8426 -DE/DX = 0.0 ! ! D13 D(38,1,6,5) -60.7579 -DE/DX = 0.0 ! ! D14 D(38,1,6,7) 58.5491 -DE/DX = 0.0 ! ! D15 D(38,1,6,8) 175.0893 -DE/DX = 0.0 ! ! D16 D(39,1,6,5) -178.1911 -DE/DX = 0.0 ! ! D17 D(39,1,6,7) -58.884 -DE/DX = 0.0 ! ! D18 D(39,1,6,8) 57.6562 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 51.3261 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -69.0922 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 173.4259 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -69.5788 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 170.0029 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 52.521 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) 175.0742 -DE/DX = 0.0 ! ! D26 D(27,2,3,15) 54.6559 -DE/DX = 0.0 ! ! D27 D(27,2,3,16) -62.826 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -142.2596 -DE/DX = 0.0 ! ! D29 D(1,2,17,19) 40.3342 -DE/DX = 0.0 ! ! D30 D(3,2,17,18) -23.6691 -DE/DX = 0.0 ! ! D31 D(3,2,17,19) 158.9246 -DE/DX = 0.0 ! ! D32 D(27,2,17,18) 94.5415 -DE/DX = 0.0 ! ! D33 D(27,2,17,19) -82.8647 -DE/DX = 0.0 ! ! D34 D(1,2,27,28) 1.0816 -DE/DX = 0.0 ! ! D35 D(1,2,27,32) -179.2244 -DE/DX = 0.0 ! ! D36 D(3,2,27,28) -119.2635 -DE/DX = 0.0 ! ! D37 D(3,2,27,32) 60.4305 -DE/DX = 0.0 ! ! D38 D(17,2,27,28) 123.0152 -DE/DX = 0.0 ! ! D39 D(17,2,27,32) -57.2908 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -55.6585 -DE/DX = 0.0 ! ! D41 D(2,3,4,13) 68.3002 -DE/DX = 0.0 ! ! D42 D(2,3,4,14) -175.0731 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 63.8988 -DE/DX = 0.0 ! ! D44 D(15,3,4,13) -172.1425 -DE/DX = 0.0 ! ! D45 D(15,3,4,14) -55.5158 -DE/DX = 0.0 ! ! D46 D(16,3,4,5) -178.4106 -DE/DX = 0.0 ! ! D47 D(16,3,4,13) -54.4519 -DE/DX = 0.0 ! ! D48 D(16,3,4,14) 62.1748 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 58.7559 -DE/DX = 0.0 ! ! D50 D(3,4,5,9) -175.9685 -DE/DX = 0.0 ! ! D51 D(13,4,5,6) -64.0276 -DE/DX = 0.0 ! ! D52 D(13,4,5,9) 61.2479 -DE/DX = 0.0 ! ! D53 D(14,4,5,6) 178.6896 -DE/DX = 0.0 ! ! D54 D(14,4,5,9) -56.0348 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -60.0411 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -179.8322 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 63.0625 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 174.7617 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 54.9705 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -62.1347 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) 58.4769 -DE/DX = 0.0 ! ! D62 D(4,5,9,11) 177.0724 -DE/DX = 0.0 ! ! D63 D(4,5,9,12) -62.1513 -DE/DX = 0.0 ! ! D64 D(6,5,9,10) -176.7377 -DE/DX = 0.0 ! ! D65 D(6,5,9,11) -58.1422 -DE/DX = 0.0 ! ! D66 D(6,5,9,12) 62.6341 -DE/DX = 0.0 ! ! D67 D(2,17,19,20) 175.4741 -DE/DX = 0.0 ! ! D68 D(18,17,19,20) -1.969 -DE/DX = 0.0 ! ! D69 D(17,19,20,21) -84.5941 -DE/DX = 0.0 ! ! D70 D(17,19,20,25) 38.3874 -DE/DX = 0.0 ! ! D71 D(17,19,20,26) 155.0667 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 64.4539 -DE/DX = 0.0 ! ! D73 D(19,20,21,23) -176.0727 -DE/DX = 0.0 ! ! D74 D(19,20,21,24) -56.3296 -DE/DX = 0.0 ! ! D75 D(25,20,21,22) -57.0103 -DE/DX = 0.0 ! ! D76 D(25,20,21,23) 62.4631 -DE/DX = 0.0 ! ! D77 D(25,20,21,24) -177.7939 -DE/DX = 0.0 ! ! D78 D(26,20,21,22) -179.6507 -DE/DX = 0.0 ! ! D79 D(26,20,21,23) -60.1773 -DE/DX = 0.0 ! ! D80 D(26,20,21,24) 59.5658 -DE/DX = 0.0 ! ! D81 D(2,27,28,29) 178.9374 -DE/DX = 0.0 ! ! D82 D(2,27,28,37) -1.122 -DE/DX = 0.0 ! ! D83 D(32,27,28,29) -0.7604 -DE/DX = 0.0 ! ! D84 D(32,27,28,37) 179.1802 -DE/DX = 0.0 ! ! D85 D(2,27,32,31) -179.0315 -DE/DX = 0.0 ! ! D86 D(2,27,32,33) 1.8581 -DE/DX = 0.0 ! ! D87 D(28,27,32,31) 0.6767 -DE/DX = 0.0 ! ! D88 D(28,27,32,33) -178.4337 -DE/DX = 0.0 ! ! D89 D(27,28,29,30) 0.3257 -DE/DX = 0.0 ! ! D90 D(27,28,29,36) -179.7983 -DE/DX = 0.0 ! ! D91 D(37,28,29,30) -179.616 -DE/DX = 0.0 ! ! D92 D(37,28,29,36) 0.2601 -DE/DX = 0.0 ! ! D93 D(28,29,30,31) 0.2148 -DE/DX = 0.0 ! ! D94 D(28,29,30,35) 179.9883 -DE/DX = 0.0 ! ! D95 D(36,29,30,31) -179.6604 -DE/DX = 0.0 ! ! D96 D(36,29,30,35) 0.1131 -DE/DX = 0.0 ! ! D97 D(29,30,31,32) -0.2987 -DE/DX = 0.0 ! ! D98 D(29,30,31,34) 179.5787 -DE/DX = 0.0 ! ! D99 D(35,30,31,32) 179.9278 -DE/DX = 0.0 ! ! D100 D(35,30,31,34) -0.1947 -DE/DX = 0.0 ! ! D101 D(30,31,32,27) -0.1546 -DE/DX = 0.0 ! ! D102 D(30,31,32,33) 178.9564 -DE/DX = 0.0 ! ! D103 D(34,31,32,27) 179.9672 -DE/DX = 0.0 ! ! D104 D(34,31,32,33) -0.9217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172602 0.018518 -0.030109 2 6 0 0.074058 0.066754 1.511234 3 6 0 1.519277 0.148802 2.069487 4 6 0 2.340581 1.267694 1.421023 5 7 0 2.372118 1.134225 -0.035572 6 6 0 1.021251 1.163580 -0.590055 7 1 0 1.093498 1.057834 -1.679401 8 1 0 0.518936 2.135294 -0.398629 9 6 0 3.227469 2.138794 -0.646998 10 1 0 4.244618 2.048801 -0.249433 11 1 0 3.270305 1.978985 -1.730342 12 1 0 2.882568 3.177061 -0.467978 13 1 0 1.935726 2.250942 1.731162 14 1 0 3.371593 1.216602 1.792012 15 1 0 2.006031 -0.813632 1.874841 16 1 0 1.498322 0.302327 3.151204 17 6 0 -0.724542 1.299284 1.982878 18 8 0 -0.459240 1.957420 2.968962 19 8 0 -1.797904 1.535201 1.198611 20 6 0 -2.680653 2.609774 1.606485 21 6 0 -3.696754 2.128659 2.630958 22 1 0 -3.196644 1.821948 3.553630 23 1 0 -4.394731 2.939326 2.870328 24 1 0 -4.271023 1.281648 2.242185 25 1 0 -2.076213 3.430244 2.000428 26 1 0 -3.164311 2.926397 0.679123 27 6 0 -0.656379 -1.152958 2.113927 28 6 0 -1.152483 -2.201247 1.328530 29 6 0 -1.788620 -3.298650 1.914341 30 6 0 -1.947767 -3.367146 3.297244 31 6 0 -1.468092 -2.323917 4.091518 32 6 0 -0.832175 -1.230690 3.505854 33 1 0 -0.479572 -0.418929 4.135215 34 1 0 -1.590205 -2.358505 5.171077 35 1 0 -2.442902 -4.221152 3.751674 36 1 0 -2.161434 -4.100096 1.281580 37 1 0 -1.049651 -2.174264 0.249658 38 1 0 0.653687 -0.924101 -0.314464 39 1 0 -0.822303 0.041869 -0.482999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545243 0.000000 3 C 2.497761 1.551463 0.000000 4 C 2.892466 2.566616 1.531980 0.000000 5 N 2.466314 2.968700 2.475817 1.463037 0.000000 6 C 1.531311 2.552571 2.889804 2.407469 1.460532 7 H 2.156013 3.493086 3.880952 3.348416 2.083957 8 H 2.176349 2.850325 3.322413 2.717030 2.137342 9 C 3.769394 4.346874 3.775881 2.412902 1.454175 10 H 4.555378 4.941865 4.051527 2.650644 2.094861 11 H 4.041037 4.937654 4.566658 3.361759 2.095854 12 H 4.184739 4.634546 4.179431 2.740029 2.149584 13 H 3.345803 2.878342 2.169536 1.107642 2.135145 14 H 3.871573 3.503530 2.155983 1.096918 2.084659 15 H 2.771782 2.154021 1.095945 2.156337 2.752789 16 H 3.458155 2.184840 1.092759 2.152872 3.407509 17 C 2.548990 1.542511 2.523061 3.116353 3.700093 18 O 3.626705 2.446220 2.827487 3.272740 4.209686 19 O 2.773621 2.399648 3.699218 4.153081 4.367273 20 C 4.187375 3.750261 4.889803 5.200804 5.513990 21 C 5.148388 4.441201 5.607323 6.217284 6.703021 22 H 5.239023 4.236694 5.219388 5.959536 6.660814 23 H 6.148511 5.483510 6.588161 7.089377 7.582407 24 H 5.148264 4.570556 5.902605 6.662417 7.024331 25 H 4.562908 4.021945 4.868283 4.951808 5.404132 26 H 4.482606 4.399659 5.619977 5.797029 5.862995 27 C 2.580011 1.544175 2.535751 3.914261 4.361576 28 C 2.920463 2.584882 3.634563 4.923779 5.040730 29 C 4.316351 3.867559 4.780291 6.176177 6.384692 30 C 5.199035 4.366838 5.088189 6.587250 7.073288 31 C 5.016641 3.840755 4.373480 5.876835 6.613534 32 C 3.882414 2.546199 3.081473 4.544757 5.329354 33 H 4.238704 2.725375 2.930008 4.262017 5.285819 34 H 5.984151 4.695328 5.057206 6.531715 7.416762 35 H 6.254403 5.453513 6.133932 7.644676 8.136813 36 H 4.912355 4.734217 5.676404 7.007193 7.048837 37 H 2.525958 2.806503 3.912519 4.971201 4.768224 38 H 1.095824 2.156603 2.753832 3.265194 2.695828 39 H 1.093385 2.186561 3.465490 3.889959 3.405549 6 7 8 9 10 6 C 0.000000 7 H 1.096849 0.000000 8 H 1.110492 1.769581 0.000000 9 C 2.412816 2.605410 2.719898 0.000000 10 H 3.360020 3.599498 3.729671 1.095787 0.000000 11 H 2.650166 2.364234 3.060705 1.095905 1.774049 12 H 2.744724 3.026457 2.583959 1.108604 1.782109 13 H 2.721519 3.710093 2.560601 2.708656 3.048705 14 H 3.346814 4.155194 3.712217 2.611509 2.371124 15 H 3.309815 4.119192 4.009524 4.070430 4.209197 16 H 3.868640 4.906060 4.113427 4.559484 4.707085 17 C 3.112265 4.095834 2.813668 4.820727 5.498868 18 O 3.935560 4.982723 3.511287 5.167193 5.700237 19 O 3.359324 4.107437 2.877331 5.387482 6.234797 20 C 4.540964 5.239254 3.805652 6.340813 7.191558 21 C 5.793607 6.532410 5.191386 7.660938 8.447984 22 H 5.949303 6.809831 5.433606 7.682115 8.359853 23 H 6.667862 7.372971 5.956230 8.432696 9.228451 24 H 6.003639 6.648836 5.535912 8.081426 8.905775 25 H 4.630621 5.405233 3.763930 6.066774 6.850049 26 H 4.715640 5.213742 3.918380 6.575238 7.518286 27 C 3.936027 4.726416 4.301965 5.791598 6.313201 28 C 4.441638 4.971286 4.958055 6.474770 7.048516 29 C 5.837712 6.340390 6.340536 7.828627 8.347283 30 C 6.667356 7.320979 7.072549 8.523818 8.958629 31 C 6.346384 7.162506 6.632817 8.026058 8.402356 32 C 5.093544 5.986020 5.329197 6.714187 7.115552 33 H 5.204323 6.202027 5.298756 6.569144 6.901652 34 H 7.239850 8.111885 7.460853 8.791227 9.102277 35 H 7.736040 8.358852 8.148737 9.589074 10.002205 36 H 6.429525 6.779840 6.991965 8.466607 9.010574 37 H 4.016835 4.331376 4.631742 6.140050 6.790631 38 H 2.137631 2.446334 3.063517 4.014505 4.662313 39 H 2.160646 2.476663 2.487663 4.563403 5.454909 11 12 13 14 15 11 H 0.000000 12 H 1.783056 0.000000 13 H 3.719821 2.567182 0.000000 14 H 3.605338 3.031518 1.770671 0.000000 15 H 4.732277 4.709857 3.068746 2.448157 0.000000 16 H 5.457160 4.824802 2.450498 2.488462 1.769812 17 C 5.496253 4.748051 2.836554 4.101413 3.454289 18 O 5.999451 4.946490 2.711856 4.075451 3.866961 19 O 5.870472 5.232594 3.838735 5.213188 4.521529 20 C 6.851730 5.964448 4.631982 6.213295 5.810054 21 C 8.220903 7.347791 5.705210 7.176156 6.461467 22 H 8.352631 7.413938 5.463208 6.827260 6.068973 23 H 8.991173 8.009987 6.468868 8.027847 7.486350 24 H 8.552126 7.881081 6.302730 7.656139 6.627710 25 H 6.679075 5.544965 4.190335 5.884066 5.889904 26 H 6.935949 6.159823 5.251038 6.846894 6.492302 27 C 6.325054 6.159500 4.295585 4.684336 2.694574 28 C 6.811173 6.959546 5.433335 5.688917 3.492870 29 C 8.168835 8.332483 6.685976 6.857862 4.536105 30 C 9.004776 8.963017 7.006928 7.181369 4.916927 31 C 8.652249 8.365286 6.171433 6.422270 4.389094 32 C 7.385804 7.001352 4.788796 5.157340 3.299932 33 H 7.363173 6.739771 4.329127 4.795522 3.382795 34 H 9.490414 9.080040 6.746274 6.987053 5.117100 35 H 10.056587 10.044882 8.071113 8.198646 5.909882 36 H 8.690839 9.025515 7.571296 7.690398 5.340465 37 H 6.311251 6.679374 5.539835 5.781369 3.718835 38 H 4.156838 4.670225 3.988622 4.050539 2.575674 39 H 4.696565 4.853424 4.170040 4.913700 3.780313 16 17 18 19 20 16 H 0.000000 17 C 2.701857 0.000000 18 O 2.569940 1.214861 0.000000 19 O 4.024637 1.350125 2.259299 0.000000 20 C 5.017400 2.384413 2.686370 1.449246 0.000000 21 C 5.531272 3.153081 3.259612 2.451417 1.521013 22 H 4.951151 2.975185 2.802422 2.754054 2.162936 23 H 6.462254 4.116745 4.057334 3.392597 2.154987 24 H 5.922054 3.555992 3.938853 2.696230 2.167327 25 H 4.887274 2.523552 2.392043 2.076428 1.092571 26 H 5.893816 3.209322 3.674192 2.018009 1.092783 27 C 2.799381 2.456687 3.231779 3.060569 4.302712 28 C 4.076370 3.586784 4.523948 3.794007 5.055539 29 C 5.029996 4.719953 5.523201 4.886561 5.983308 30 C 5.036059 4.999940 5.538454 5.334766 6.254547 31 C 4.071973 4.257559 4.539576 4.834302 5.655704 32 C 2.811963 2.954964 3.254440 3.729096 4.666223 33 H 2.323909 2.764926 2.647185 3.765669 4.517994 34 H 4.549606 4.928834 4.975500 5.566379 6.211215 35 H 6.029567 6.046207 6.536230 6.330068 7.163792 36 H 6.022511 5.631144 6.514462 5.647620 6.737767 37 H 4.587444 3.895547 4.981366 3.901349 5.233370 38 H 3.772054 3.481485 4.508065 3.787857 5.224571 39 H 4.319789 2.769693 3.964490 2.451458 3.796517 21 22 23 24 25 21 C 0.000000 22 H 1.093392 0.000000 23 H 1.096198 1.775063 0.000000 24 H 1.094695 1.779354 1.777010 0.000000 25 H 2.172060 2.500884 2.524530 3.080925 0.000000 26 H 2.174751 3.079552 2.513062 2.524514 1.784283 27 C 4.503356 4.168423 5.594122 4.359978 4.799432 28 C 5.188229 5.031476 6.270151 4.763466 5.746165 29 C 5.797431 5.557906 6.827742 5.220051 6.735587 30 C 5.805753 5.343418 6.778014 5.303013 6.921180 31 C 5.188988 4.523870 6.144773 4.927124 6.152465 32 C 4.500721 3.861553 5.521298 4.442339 5.053538 33 H 4.370727 3.569629 5.310959 4.566248 4.682169 34 H 5.569955 4.761614 6.420734 5.386641 6.618069 35 H 6.568733 6.093144 7.473878 5.991777 7.857811 36 H 6.555564 6.426855 7.554151 5.859718 7.565053 37 H 5.585060 5.612087 6.648780 5.127448 5.960666 38 H 6.076282 6.109663 7.110239 5.971143 5.636612 39 H 4.723758 5.010044 5.692302 4.566984 4.384151 26 27 28 29 30 26 H 0.000000 27 C 4.998952 0.000000 28 C 5.546342 1.400671 0.000000 29 C 6.493804 2.434297 1.397190 0.000000 30 C 6.924104 2.823216 2.422320 1.393714 0.000000 31 C 6.487479 2.437394 2.783660 2.406853 1.396168 32 C 5.541718 1.405136 2.405269 2.779237 2.419195 33 H 5.508502 2.157699 3.392189 3.865059 3.398496 34 H 7.112358 3.416364 3.870594 3.395522 2.157882 35 H 7.813351 3.909949 3.408347 2.157519 1.086735 36 H 7.123223 3.412274 2.150771 1.087057 2.155405 37 H 5.538318 2.161765 1.084097 2.140441 3.393723 38 H 5.512772 2.768706 2.755501 4.070740 5.077447 39 H 3.893074 2.863419 2.902107 4.223752 5.213280 31 32 33 34 35 31 C 0.000000 32 C 1.393749 0.000000 33 H 2.146640 1.085993 0.000000 34 H 1.086994 2.149312 2.463427 0.000000 35 H 2.159919 3.405545 4.296356 2.492238 0.000000 36 H 3.395775 3.866240 4.952059 4.299724 2.489025 37 H 3.867477 3.397122 4.301598 4.954443 4.288941 38 H 5.086660 4.110549 4.619429 6.097847 6.082179 39 H 5.190394 4.186939 4.653783 6.190319 6.223516 36 37 38 39 36 H 0.000000 37 H 2.451480 0.000000 38 H 4.534227 2.186894 0.000000 39 H 4.697115 2.345148 1.772019 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.004660 -0.647601 -1.288112 2 6 0 0.239137 -0.392919 0.029798 3 6 0 0.987478 -1.149799 1.158582 4 6 0 2.486170 -0.833649 1.189159 5 7 0 3.117878 -1.106118 -0.102036 6 6 0 2.494895 -0.318452 -1.162522 7 1 0 2.996394 -0.556466 -2.108526 8 1 0 2.628952 0.771618 -0.998302 9 6 0 4.555965 -0.896932 -0.049405 10 1 0 4.995357 -1.545512 0.716774 11 1 0 5.003863 -1.159042 -1.014647 12 1 0 4.839274 0.148629 0.186267 13 1 0 2.635884 0.218354 1.501803 14 1 0 2.969763 -1.462718 1.946549 15 1 0 0.849900 -2.223431 0.986878 16 1 0 0.551333 -0.906102 2.130442 17 6 0 0.193397 1.111138 0.369005 18 8 0 0.284088 1.568575 1.490796 19 8 0 -0.016935 1.869470 -0.728050 20 6 0 -0.179716 3.293771 -0.515487 21 6 0 -1.618567 3.636573 -0.160979 22 1 0 -1.896945 3.184941 0.795075 23 1 0 -1.730489 4.723587 -0.074241 24 1 0 -2.306196 3.278908 -0.934024 25 1 0 0.510323 3.612722 0.269259 26 1 0 0.117565 3.742733 -1.466398 27 6 0 -1.235372 -0.848354 -0.023830 28 6 0 -1.799550 -1.452397 -1.154632 29 6 0 -3.132706 -1.870527 -1.155681 30 6 0 -3.931125 -1.687072 -0.028156 31 6 0 -3.385018 -1.076126 1.102240 32 6 0 -2.054483 -0.661137 1.102409 33 1 0 -1.648664 -0.172049 1.983025 34 1 0 -3.996008 -0.919331 1.987487 35 1 0 -4.967970 -2.012557 -0.030283 36 1 0 -3.544468 -2.339554 -2.045713 37 1 0 -1.206134 -1.603395 -2.049240 38 1 0 0.917056 -1.711308 -1.536476 39 1 0 0.567846 -0.070655 -2.107758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542012 0.3272226 0.2520048 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18872 -19.13371 -14.31771 -10.31112 -10.24251 Alpha occ. eigenvalues -- -10.21209 -10.20385 -10.19882 -10.19871 -10.19710 Alpha occ. eigenvalues -- -10.18815 -10.18772 -10.18704 -10.18669 -10.18459 Alpha occ. eigenvalues -- -10.18219 -10.18156 -10.17867 -1.09781 -1.01059 Alpha occ. eigenvalues -- -0.92022 -0.85722 -0.81504 -0.76741 -0.75068 Alpha occ. eigenvalues -- -0.74062 -0.73973 -0.69241 -0.65939 -0.63226 Alpha occ. eigenvalues -- -0.62084 -0.59570 -0.58401 -0.56952 -0.54023 Alpha occ. eigenvalues -- -0.51822 -0.49329 -0.48019 -0.47307 -0.46038 Alpha occ. eigenvalues -- -0.45871 -0.45258 -0.44614 -0.44110 -0.43289 Alpha occ. eigenvalues -- -0.41895 -0.41686 -0.41303 -0.39740 -0.39379 Alpha occ. eigenvalues -- -0.38368 -0.37638 -0.37443 -0.36308 -0.35584 Alpha occ. eigenvalues -- -0.35187 -0.34878 -0.34270 -0.34196 -0.33382 Alpha occ. eigenvalues -- -0.31327 -0.30900 -0.29665 -0.26827 -0.24706 Alpha occ. eigenvalues -- -0.23974 -0.20840 Alpha virt. eigenvalues -- -0.00824 0.00022 0.02508 0.09012 0.09699 Alpha virt. eigenvalues -- 0.10913 0.11695 0.11837 0.12829 0.13852 Alpha virt. eigenvalues -- 0.14830 0.14969 0.15209 0.15494 0.16171 Alpha virt. eigenvalues -- 0.16759 0.17354 0.17455 0.17716 0.17801 Alpha virt. eigenvalues -- 0.18178 0.18301 0.18987 0.19099 0.19460 Alpha virt. eigenvalues -- 0.20906 0.22422 0.23185 0.23771 0.24488 Alpha virt. eigenvalues -- 0.24725 0.26416 0.27117 0.27840 0.28302 Alpha virt. eigenvalues -- 0.30096 0.30931 0.32176 0.33659 0.35981 Alpha virt. eigenvalues -- 0.36881 0.40458 0.47063 0.48521 0.50501 Alpha virt. eigenvalues -- 0.51339 0.52364 0.53609 0.54144 0.54562 Alpha virt. eigenvalues -- 0.55042 0.55295 0.56133 0.57001 0.57495 Alpha virt. eigenvalues -- 0.58453 0.59240 0.59432 0.59839 0.60599 Alpha virt. eigenvalues -- 0.61078 0.61815 0.62065 0.62372 0.64063 Alpha virt. eigenvalues -- 0.64973 0.65793 0.66464 0.67564 0.67999 Alpha virt. eigenvalues -- 0.70024 0.70565 0.73488 0.75351 0.76330 Alpha virt. eigenvalues -- 0.76718 0.78992 0.79196 0.79365 0.81352 Alpha virt. eigenvalues -- 0.81681 0.82147 0.83446 0.84238 0.84373 Alpha virt. eigenvalues -- 0.84927 0.86322 0.87203 0.87599 0.88596 Alpha virt. eigenvalues -- 0.88979 0.89440 0.90322 0.91464 0.91970 Alpha virt. eigenvalues -- 0.92191 0.92481 0.93704 0.93950 0.95007 Alpha virt. eigenvalues -- 0.95187 0.96263 0.96491 0.98258 0.98610 Alpha virt. eigenvalues -- 0.99054 1.01636 1.03129 1.05188 1.05745 Alpha virt. eigenvalues -- 1.06571 1.08350 1.09688 1.12257 1.12777 Alpha virt. eigenvalues -- 1.15837 1.16835 1.17932 1.19849 1.20031 Alpha virt. eigenvalues -- 1.21033 1.22138 1.26503 1.29116 1.32591 Alpha virt. eigenvalues -- 1.35121 1.37031 1.38978 1.41840 1.42702 Alpha virt. eigenvalues -- 1.43131 1.44725 1.45481 1.46821 1.47535 Alpha virt. eigenvalues -- 1.48901 1.49549 1.51130 1.52031 1.55351 Alpha virt. eigenvalues -- 1.57986 1.60171 1.63409 1.66288 1.71991 Alpha virt. eigenvalues -- 1.72402 1.74342 1.76718 1.77499 1.78569 Alpha virt. eigenvalues -- 1.80048 1.83180 1.84195 1.84667 1.86156 Alpha virt. eigenvalues -- 1.87523 1.88207 1.89595 1.90151 1.91942 Alpha virt. eigenvalues -- 1.92817 1.93768 1.94478 1.96420 1.98092 Alpha virt. eigenvalues -- 1.99428 1.99594 2.02007 2.03636 2.04158 Alpha virt. eigenvalues -- 2.05033 2.06916 2.07450 2.08983 2.09408 Alpha virt. eigenvalues -- 2.10969 2.11363 2.14344 2.14861 2.15122 Alpha virt. eigenvalues -- 2.15872 2.17576 2.18501 2.20510 2.21860 Alpha virt. eigenvalues -- 2.23591 2.25820 2.26240 2.28387 2.30020 Alpha virt. eigenvalues -- 2.31927 2.32615 2.34041 2.35544 2.36690 Alpha virt. eigenvalues -- 2.38474 2.40490 2.41875 2.42580 2.50025 Alpha virt. eigenvalues -- 2.52593 2.53286 2.55403 2.56030 2.57280 Alpha virt. eigenvalues -- 2.59380 2.60675 2.61861 2.63844 2.65561 Alpha virt. eigenvalues -- 2.69706 2.73074 2.73708 2.75100 2.77383 Alpha virt. eigenvalues -- 2.78386 2.81380 2.81977 2.84092 2.86392 Alpha virt. eigenvalues -- 2.91478 2.98553 3.03565 3.06444 3.12215 Alpha virt. eigenvalues -- 3.17575 3.41462 4.02867 4.07704 4.09434 Alpha virt. eigenvalues -- 4.12331 4.16958 4.19132 4.23411 4.25390 Alpha virt. eigenvalues -- 4.28373 4.34186 4.39540 4.42863 4.45219 Alpha virt. eigenvalues -- 4.52502 4.57584 4.62208 4.71935 4.81886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145891 0.340304 -0.058493 -0.014282 -0.045675 0.357751 2 C 0.340304 5.198234 0.357725 -0.024986 -0.013061 -0.026899 3 C -0.058493 0.357725 5.108628 0.351855 -0.042942 -0.013761 4 C -0.014282 -0.024986 0.351855 4.968339 0.313637 -0.052189 5 N -0.045675 -0.013061 -0.042942 0.313637 6.823567 0.318406 6 C 0.357751 -0.026899 -0.013761 -0.052189 0.318406 4.961441 7 H -0.024293 0.004447 -0.000057 0.006493 -0.040903 0.372129 8 H -0.043629 -0.014634 0.000471 -0.008162 -0.053990 0.339481 9 C 0.005143 0.000427 0.005101 -0.054200 0.328026 -0.054082 10 H -0.000237 0.000020 0.000109 -0.002878 -0.038495 0.005974 11 H 0.000124 0.000018 -0.000246 0.005892 -0.038586 -0.002912 12 H -0.000036 -0.000181 -0.000028 -0.007941 -0.047232 -0.009054 13 H -0.000054 -0.013832 -0.041830 0.346507 -0.053501 -0.008104 14 H 0.000015 0.004449 -0.024555 0.369668 -0.041018 0.006617 15 H -0.005363 -0.037402 0.359173 -0.035059 0.001788 -0.000430 16 H 0.006324 -0.023276 0.353100 -0.027435 0.003603 -0.000107 17 C -0.046571 0.322986 -0.050256 -0.001262 -0.001524 -0.000429 18 O 0.002910 -0.067052 0.000374 -0.003776 0.000072 0.000154 19 O -0.000818 -0.093017 0.003196 -0.000096 0.000066 -0.001974 20 C -0.000169 0.007178 -0.000210 0.000009 -0.000001 -0.000059 21 C 0.000029 -0.000699 0.000008 0.000000 0.000000 -0.000001 22 H -0.000004 -0.000063 0.000004 0.000000 0.000000 0.000000 23 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 24 H -0.000003 -0.000009 0.000000 0.000000 0.000000 0.000000 25 H -0.000071 0.000385 0.000015 -0.000003 -0.000001 -0.000010 26 H -0.000050 -0.000081 0.000003 0.000000 0.000000 0.000021 27 C -0.036175 0.353219 -0.040910 0.004314 -0.000094 0.003473 28 C -0.013564 -0.051616 0.000633 -0.000040 -0.000013 0.000578 29 C 0.000196 0.006795 -0.000155 0.000001 0.000000 -0.000007 30 C -0.000007 0.000355 0.000005 0.000000 0.000000 0.000000 31 C -0.000103 0.005350 0.000161 -0.000001 0.000000 0.000001 32 C 0.007490 -0.060658 -0.007268 0.000280 0.000003 -0.000127 33 H 0.000159 -0.010628 0.000117 -0.000099 0.000000 -0.000005 34 H 0.000001 -0.000176 0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000010 0.000000 0.000000 0.000000 0.000000 36 H 0.000003 -0.000171 0.000002 0.000000 0.000000 0.000000 37 H 0.008541 -0.016070 0.000241 -0.000008 -0.000003 -0.000013 38 H 0.351116 -0.029102 -0.005710 -0.000459 0.003032 -0.037491 39 H 0.353673 -0.026457 0.006104 -0.000132 0.003689 -0.029198 7 8 9 10 11 12 1 C -0.024293 -0.043629 0.005143 -0.000237 0.000124 -0.000036 2 C 0.004447 -0.014634 0.000427 0.000020 0.000018 -0.000181 3 C -0.000057 0.000471 0.005101 0.000109 -0.000246 -0.000028 4 C 0.006493 -0.008162 -0.054200 -0.002878 0.005892 -0.007941 5 N -0.040903 -0.053990 0.328026 -0.038495 -0.038586 -0.047232 6 C 0.372129 0.339481 -0.054082 0.005974 -0.002912 -0.009054 7 H 0.600840 -0.046867 -0.004842 0.000112 0.006824 -0.001662 8 H -0.046867 0.679468 -0.006367 -0.000412 -0.001571 0.013825 9 C -0.004842 -0.006367 4.978874 0.378990 0.377982 0.345767 10 H 0.000112 -0.000412 0.378990 0.572349 -0.025542 -0.042668 11 H 0.006824 -0.001571 0.377982 -0.025542 0.575802 -0.042856 12 H -0.001662 0.013825 0.345767 -0.042668 -0.042856 0.663294 13 H -0.000375 0.013131 -0.006324 -0.001546 -0.000381 0.013484 14 H -0.000221 -0.000401 -0.004630 0.006684 0.000116 -0.001712 15 H -0.000064 0.000243 -0.000005 -0.000031 -0.000004 0.000030 16 H 0.000010 0.000063 -0.000163 -0.000012 0.000003 0.000020 17 C -0.000102 0.007759 -0.000012 0.000000 0.000000 0.000003 18 O 0.000001 -0.000609 0.000003 0.000000 0.000000 -0.000005 19 O 0.000046 0.002613 0.000001 0.000000 0.000000 -0.000002 20 C 0.000001 0.000185 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000018 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000001 0.000094 0.000000 0.000000 0.000000 0.000000 26 H -0.000001 -0.000017 0.000000 0.000000 0.000000 0.000000 27 C -0.000080 -0.000108 0.000008 0.000000 0.000000 -0.000001 28 C 0.000002 -0.000008 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000015 -0.000001 0.000000 0.000000 0.000000 0.000000 38 H -0.005529 0.006880 0.000023 -0.000010 -0.000039 0.000040 39 H -0.002675 -0.000033 -0.000167 0.000003 -0.000013 0.000020 13 14 15 16 17 18 1 C -0.000054 0.000015 -0.005363 0.006324 -0.046571 0.002910 2 C -0.013832 0.004449 -0.037402 -0.023276 0.322986 -0.067052 3 C -0.041830 -0.024555 0.359173 0.353100 -0.050256 0.000374 4 C 0.346507 0.369668 -0.035059 -0.027435 -0.001262 -0.003776 5 N -0.053501 -0.041018 0.001788 0.003603 -0.001524 0.000072 6 C -0.008104 0.006617 -0.000430 -0.000107 -0.000429 0.000154 7 H -0.000375 -0.000221 -0.000064 0.000010 -0.000102 0.000001 8 H 0.013131 -0.000401 0.000243 0.000063 0.007759 -0.000609 9 C -0.006324 -0.004630 -0.000005 -0.000163 -0.000012 0.000003 10 H -0.001546 0.006684 -0.000031 -0.000012 0.000000 0.000000 11 H -0.000381 0.000116 -0.000004 0.000003 0.000000 0.000000 12 H 0.013484 -0.001712 0.000030 0.000020 0.000003 -0.000005 13 H 0.650311 -0.044658 0.006354 -0.000696 0.007436 0.005247 14 H -0.044658 0.601404 -0.005885 -0.002216 -0.000117 0.000082 15 H 0.006354 -0.005885 0.591692 -0.030463 0.005913 0.000260 16 H -0.000696 -0.002216 -0.030463 0.568529 -0.010569 0.007986 17 C 0.007436 -0.000117 0.005913 -0.010569 4.430639 0.486278 18 O 0.005247 0.000082 0.000260 0.007986 0.486278 8.130655 19 O -0.000258 0.000000 -0.000052 0.000114 0.250970 -0.079599 20 C 0.000009 0.000000 0.000002 -0.000007 -0.016593 -0.001257 21 C 0.000000 0.000000 0.000000 0.000000 -0.004217 -0.003832 22 H 0.000000 0.000000 0.000000 -0.000002 0.003591 0.005099 23 H 0.000000 0.000000 0.000000 0.000000 0.000067 -0.000004 24 H 0.000000 0.000000 0.000000 0.000000 0.000131 0.000096 25 H 0.000043 0.000000 0.000000 -0.000006 -0.007095 0.016265 26 H 0.000000 0.000000 0.000000 0.000000 0.004210 0.000531 27 C -0.000035 -0.000087 -0.002359 -0.009685 -0.033113 -0.008795 28 C -0.000002 0.000000 0.001354 -0.000445 0.000966 -0.000127 29 C 0.000000 0.000000 -0.000033 0.000009 -0.000110 0.000001 30 C 0.000000 0.000000 -0.000012 -0.000001 0.000005 0.000000 31 C 0.000000 0.000000 -0.000078 0.000114 0.000257 0.000178 32 C -0.000028 -0.000004 -0.000465 0.006091 -0.004403 0.000702 33 H -0.000006 0.000003 0.000107 0.003081 0.003149 0.008286 34 H 0.000000 0.000000 0.000001 0.000003 0.000000 -0.000001 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 -0.000029 -0.000010 0.000161 -0.000003 38 H 0.000278 -0.000108 0.004362 -0.000033 0.005034 -0.000078 39 H 0.000065 0.000011 -0.000040 -0.000159 -0.010012 0.000077 19 20 21 22 23 24 1 C -0.000818 -0.000169 0.000029 -0.000004 0.000000 -0.000003 2 C -0.093017 0.007178 -0.000699 -0.000063 0.000007 -0.000009 3 C 0.003196 -0.000210 0.000008 0.000004 0.000000 0.000000 4 C -0.000096 0.000009 0.000000 0.000000 0.000000 0.000000 5 N 0.000066 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C -0.001974 -0.000059 -0.000001 0.000000 0.000000 0.000000 7 H 0.000046 0.000001 0.000000 0.000000 0.000000 0.000000 8 H 0.002613 0.000185 0.000018 0.000001 0.000000 0.000000 9 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 13 H -0.000258 0.000009 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000052 0.000002 0.000000 0.000000 0.000000 0.000000 16 H 0.000114 -0.000007 0.000000 -0.000002 0.000000 0.000000 17 C 0.250970 -0.016593 -0.004217 0.003591 0.000067 0.000131 18 O -0.079599 -0.001257 -0.003832 0.005099 -0.000004 0.000096 19 O 8.282841 0.202295 -0.038410 -0.003968 0.002945 0.000464 20 C 0.202295 4.826879 0.370622 -0.029794 -0.026089 -0.033268 21 C -0.038410 0.370622 5.110949 0.377718 0.357767 0.375913 22 H -0.003968 -0.029794 0.377718 0.526050 -0.026149 -0.029490 23 H 0.002945 -0.026089 0.357767 -0.026149 0.569770 -0.027375 24 H 0.000464 -0.033268 0.375913 -0.029490 -0.027375 0.552111 25 H -0.032934 0.366285 -0.040701 -0.005417 0.000519 0.004914 26 H -0.036244 0.382101 -0.043846 0.004595 -0.000518 -0.005001 27 C 0.005240 -0.000473 0.000121 0.000022 0.000002 0.000057 28 C -0.000118 0.000012 0.000004 0.000005 0.000000 0.000005 29 C -0.000003 0.000000 -0.000001 -0.000003 0.000000 0.000001 30 C 0.000001 0.000001 -0.000001 0.000002 0.000000 0.000000 31 C -0.000033 -0.000002 -0.000012 0.000020 0.000000 0.000001 32 C -0.001152 -0.000202 0.000129 0.000346 0.000000 0.000007 33 H 0.000083 0.000001 -0.000005 0.000199 -0.000001 -0.000004 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000099 0.000003 -0.000001 0.000000 0.000000 0.000000 38 H 0.000193 0.000012 0.000000 0.000000 0.000000 0.000000 39 H 0.009343 -0.000300 0.000010 -0.000001 0.000000 0.000012 25 26 27 28 29 30 1 C -0.000071 -0.000050 -0.036175 -0.013564 0.000196 -0.000007 2 C 0.000385 -0.000081 0.353219 -0.051616 0.006795 0.000355 3 C 0.000015 0.000003 -0.040910 0.000633 -0.000155 0.000005 4 C -0.000003 0.000000 0.004314 -0.000040 0.000001 0.000000 5 N -0.000001 0.000000 -0.000094 -0.000013 0.000000 0.000000 6 C -0.000010 0.000021 0.003473 0.000578 -0.000007 0.000000 7 H -0.000001 -0.000001 -0.000080 0.000002 0.000000 0.000000 8 H 0.000094 -0.000017 -0.000108 -0.000008 0.000000 0.000000 9 C 0.000000 0.000000 0.000008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 13 H 0.000043 0.000000 -0.000035 -0.000002 0.000000 0.000000 14 H 0.000000 0.000000 -0.000087 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.002359 0.001354 -0.000033 -0.000012 16 H -0.000006 0.000000 -0.009685 -0.000445 0.000009 -0.000001 17 C -0.007095 0.004210 -0.033113 0.000966 -0.000110 0.000005 18 O 0.016265 0.000531 -0.008795 -0.000127 0.000001 0.000000 19 O -0.032934 -0.036244 0.005240 -0.000118 -0.000003 0.000001 20 C 0.366285 0.382101 -0.000473 0.000012 0.000000 0.000001 21 C -0.040701 -0.043846 0.000121 0.000004 -0.000001 -0.000001 22 H -0.005417 0.004595 0.000022 0.000005 -0.000003 0.000002 23 H 0.000519 -0.000518 0.000002 0.000000 0.000000 0.000000 24 H 0.004914 -0.005001 0.000057 0.000005 0.000001 0.000000 25 H 0.563732 -0.036425 0.000004 -0.000001 0.000000 0.000000 26 H -0.036425 0.578746 0.000001 0.000001 0.000000 0.000000 27 C 0.000004 0.000001 4.719908 0.552198 -0.015180 -0.034718 28 C -0.000001 0.000001 0.552198 4.994014 0.508944 -0.034508 29 C 0.000000 0.000000 -0.015180 0.508944 4.886702 0.551150 30 C 0.000000 0.000000 -0.034718 -0.034508 0.551150 4.850811 31 C 0.000000 0.000000 -0.019609 -0.044540 -0.026031 0.547059 32 C -0.000009 -0.000003 0.508745 -0.061010 -0.045849 -0.035955 33 H -0.000012 0.000000 -0.042839 0.005892 0.000315 0.004551 34 H 0.000000 0.000000 0.003448 0.000862 0.004627 -0.043407 35 H 0.000000 0.000000 0.000711 0.004651 -0.043055 0.358912 36 H 0.000000 0.000000 0.003703 -0.039161 0.356413 -0.043601 37 H 0.000000 0.000000 -0.040181 0.354659 -0.049150 0.004873 38 H 0.000001 -0.000001 -0.008948 0.003103 0.000090 -0.000007 39 H 0.000040 0.000011 -0.003769 0.001147 0.000018 -0.000004 31 32 33 34 35 36 1 C -0.000103 0.007490 0.000159 0.000001 0.000000 0.000003 2 C 0.005350 -0.060658 -0.010628 -0.000176 0.000010 -0.000171 3 C 0.000161 -0.007268 0.000117 0.000001 0.000000 0.000002 4 C -0.000001 0.000280 -0.000099 0.000000 0.000000 0.000000 5 N 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 6 C 0.000001 -0.000127 -0.000005 0.000000 0.000000 0.000000 7 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000002 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000028 -0.000006 0.000000 0.000000 0.000000 14 H 0.000000 -0.000004 0.000003 0.000000 0.000000 0.000000 15 H -0.000078 -0.000465 0.000107 0.000001 0.000000 0.000001 16 H 0.000114 0.006091 0.003081 0.000003 0.000000 0.000000 17 C 0.000257 -0.004403 0.003149 0.000000 0.000000 0.000000 18 O 0.000178 0.000702 0.008286 -0.000001 0.000000 0.000000 19 O -0.000033 -0.001152 0.000083 0.000000 0.000000 0.000000 20 C -0.000002 -0.000202 0.000001 0.000000 0.000000 0.000000 21 C -0.000012 0.000129 -0.000005 0.000000 0.000000 0.000000 22 H 0.000020 0.000346 0.000199 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 24 H 0.000001 0.000007 -0.000004 0.000000 0.000000 0.000000 25 H 0.000000 -0.000009 -0.000012 0.000000 0.000000 0.000000 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 27 C -0.019609 0.508745 -0.042839 0.003448 0.000711 0.003703 28 C -0.044540 -0.061010 0.005892 0.000862 0.004651 -0.039161 29 C -0.026031 -0.045849 0.000315 0.004627 -0.043055 0.356413 30 C 0.547059 -0.035955 0.004551 -0.043407 0.358912 -0.043601 31 C 4.875111 0.518387 -0.041252 0.356998 -0.043343 0.004656 32 C 0.518387 5.032983 0.351359 -0.039071 0.004694 0.000815 33 H -0.041252 0.351359 0.570184 -0.005236 -0.000170 0.000016 34 H 0.356998 -0.039071 -0.005236 0.597216 -0.005470 -0.000191 35 H -0.043343 0.004694 -0.000170 -0.005470 0.600388 -0.005534 36 H 0.004656 0.000815 0.000016 -0.000191 -0.005534 0.600031 37 H 0.000312 0.006409 -0.000157 0.000017 -0.000180 -0.005718 38 H -0.000006 -0.000187 0.000000 0.000000 0.000000 0.000006 39 H 0.000000 -0.000124 -0.000003 0.000000 0.000000 0.000001 37 38 39 1 C 0.008541 0.351116 0.353673 2 C -0.016070 -0.029102 -0.026457 3 C 0.000241 -0.005710 0.006104 4 C -0.000008 -0.000459 -0.000132 5 N -0.000003 0.003032 0.003689 6 C -0.000013 -0.037491 -0.029198 7 H 0.000015 -0.005529 -0.002675 8 H -0.000001 0.006880 -0.000033 9 C 0.000000 0.000023 -0.000167 10 H 0.000000 -0.000010 0.000003 11 H 0.000000 -0.000039 -0.000013 12 H 0.000000 0.000040 0.000020 13 H 0.000000 0.000278 0.000065 14 H 0.000000 -0.000108 0.000011 15 H -0.000029 0.004362 -0.000040 16 H -0.000010 -0.000033 -0.000159 17 C 0.000161 0.005034 -0.010012 18 O -0.000003 -0.000078 0.000077 19 O -0.000099 0.000193 0.009343 20 C 0.000003 0.000012 -0.000300 21 C -0.000001 0.000000 0.000010 22 H 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000012 25 H 0.000000 0.000001 0.000040 26 H 0.000000 -0.000001 0.000011 27 C -0.040181 -0.008948 -0.003769 28 C 0.354659 0.003103 0.001147 29 C -0.049150 0.000090 0.000018 30 C 0.004873 -0.000007 -0.000004 31 C 0.000312 -0.000006 0.000000 32 C 0.006409 -0.000187 -0.000124 33 H -0.000157 0.000000 -0.000003 34 H 0.000017 0.000000 0.000000 35 H -0.000180 0.000000 0.000000 36 H -0.005718 0.000006 0.000001 37 H 0.600580 0.002372 0.001566 38 H 0.002372 0.595630 -0.033773 39 H 0.001566 -0.033773 0.573673 Mulliken charges: 1 1 C -0.290076 2 C -0.091837 3 C -0.260601 4 C -0.133987 5 N -0.378851 6 C -0.129172 7 H 0.136748 8 H 0.112574 9 C -0.289552 10 H 0.147590 11 H 0.145389 12 H 0.116894 13 H 0.128767 14 H 0.136564 15 H 0.146496 16 H 0.156235 17 C 0.656829 18 O -0.500116 19 O -0.471634 20 C -0.047171 21 C -0.461563 22 H 0.177240 23 H 0.149059 24 H 0.161438 25 H 0.170388 26 H 0.151966 27 C 0.141985 28 C -0.183876 29 C -0.135687 30 C -0.125503 31 C -0.133593 32 C -0.181931 33 H 0.152912 34 H 0.130379 35 H 0.128387 36 H 0.128728 37 H 0.131874 38 H 0.149310 39 H 0.157397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016631 2 C -0.091837 3 C 0.042130 4 C 0.131344 5 N -0.378851 6 C 0.120150 9 C 0.120321 17 C 0.656829 18 O -0.500116 19 O -0.471634 20 C 0.275183 21 C 0.026174 27 C 0.141985 28 C -0.052002 29 C -0.006958 30 C 0.002884 31 C -0.003214 32 C -0.029019 Electronic spatial extent (au): = 4784.8718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3715 Y= 0.7358 Z= -1.3964 Tot= 1.6216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.1747 YY= -104.4991 ZZ= -106.7575 XY= 1.0469 XZ= -1.0604 YZ= -2.5444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9690 YY= -0.3553 ZZ= -2.6137 XY= 1.0469 XZ= -1.0604 YZ= -2.5444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4048 YYY= 60.0716 ZZZ= -5.5191 XYY= -6.2945 XXY= -5.7729 XXZ= 5.3895 XZZ= -1.1100 YZZ= -7.1761 YYZ= -11.9730 XYZ= -8.1175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3549.6941 YYYY= -1863.5850 ZZZZ= -725.0940 XXXY= 45.4872 XXXZ= -16.6775 YYYX= -25.4857 YYYZ= -16.2804 ZZZX= -8.6923 ZZZY= -1.7603 XXYY= -951.9053 XXZZ= -708.9323 YYZZ= -449.8636 XXYZ= 6.9411 YYXZ= 22.2149 ZZXY= -4.1347 N-N= 1.393874880882D+03 E-N=-4.621833083014D+03 KE= 7.819636423090D+02 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C15H21N1O2\BESSELMAN\12-Apr- 2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H21O2N demero l\\0,1\C,0.1726019268,0.018517716,-0.0301094521\C,0.0740583253,0.06675 40606,1.5112337067\C,1.5192774034,0.1488016607,2.0694865912\C,2.340580 7135,1.2676935149,1.4210231369\N,2.3721181017,1.134224827,-0.035572109 2\C,1.0212512046,1.163580277,-0.5900551276\H,1.0934982347,1.0578336219 ,-1.6794012026\H,0.5189362628,2.1352938582,-0.3986294362\C,3.227468688 3,2.1387938046,-0.6469979421\H,4.2446184362,2.0488012504,-0.2494334697 \H,3.270304613,1.9789848219,-1.7303417042\H,2.8825680756,3.1770609481, -0.467977979\H,1.9357257514,2.250941956,1.7311616043\H,3.3715930642,1. 2166022213,1.7920123724\H,2.0060308588,-0.8136321959,1.8748413532\H,1. 49832221,0.3023272673,3.1512042674\C,-0.7245416391,1.2992839431,1.9828 783644\O,-0.4592397551,1.957419543,2.9689616182\O,-1.7979035123,1.5352 011091,1.1986107054\C,-2.6806529463,2.6097735903,1.6064845666\C,-3.696 7543918,2.1286592315,2.6309581325\H,-3.1966440042,1.8219475698,3.55362 96965\H,-4.3947309183,2.9393258145,2.8703279786\H,-4.271022629,1.28164 80283,2.2421847965\H,-2.0762128248,3.4302438625,2.0004278811\H,-3.1643 107376,2.9263965869,0.6791233466\C,-0.6563789576,-1.1529578399,2.11392 71769\C,-1.152483363,-2.2012467364,1.328529799\C,-1.7886201889,-3.2986 501169,1.9143414328\C,-1.94776661,-3.3671456472,3.2972441298\C,-1.4680 923547,-2.3239165083,4.0915179123\C,-0.8321748337,-1.2306902785,3.5058 540657\H,-0.4795717614,-0.4189286038,4.1352147045\H,-1.5902053364,-2.3 585049175,5.1710769208\H,-2.4429020388,-4.2211524472,3.7516743935\H,-2 .1614344363,-4.1000959278,1.2815799683\H,-1.0496509911,-2.1742643043,0 .2496581936\H,0.6536872376,-0.924100686,-0.3144644893\H,-0.8223034461, 0.0418691096,-0.482999194\\Version=EM64L-G09RevD.01\State=1-A\HF=-789. 4522682\RMSD=5.647e-09\RMSF=4.256e-06\Dipole=-0.5099285,0.0235242,-0.3 82662\Quadrupole=0.4310622,0.3301271,-0.7611893,0.2285134,-0.5120144,- 2.9006477\PG=C01 [X(C15H21N1O2)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 2 hours 45 minutes 57.2 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:42:11 2018. 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-13362/254262/Gau-10113.chk" ----------------- C15H21O2N demerol ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1726019268,0.018517716,-0.0301094521 C,0,0.0740583253,0.0667540606,1.5112337067 C,0,1.5192774034,0.1488016607,2.0694865912 C,0,2.3405807135,1.2676935149,1.4210231369 N,0,2.3721181017,1.134224827,-0.0355721092 C,0,1.0212512046,1.163580277,-0.5900551276 H,0,1.0934982347,1.0578336219,-1.6794012026 H,0,0.5189362628,2.1352938582,-0.3986294362 C,0,3.2274686883,2.1387938046,-0.6469979421 H,0,4.2446184362,2.0488012504,-0.2494334697 H,0,3.270304613,1.9789848219,-1.7303417042 H,0,2.8825680756,3.1770609481,-0.467977979 H,0,1.9357257514,2.250941956,1.7311616043 H,0,3.3715930642,1.2166022213,1.7920123724 H,0,2.0060308588,-0.8136321959,1.8748413532 H,0,1.49832221,0.3023272673,3.1512042674 C,0,-0.7245416391,1.2992839431,1.9828783644 O,0,-0.4592397551,1.957419543,2.9689616182 O,0,-1.7979035123,1.5352011091,1.1986107054 C,0,-2.6806529463,2.6097735903,1.6064845666 C,0,-3.6967543918,2.1286592315,2.6309581325 H,0,-3.1966440042,1.8219475698,3.5536296965 H,0,-4.3947309183,2.9393258145,2.8703279786 H,0,-4.271022629,1.2816480283,2.2421847965 H,0,-2.0762128248,3.4302438625,2.0004278811 H,0,-3.1643107376,2.9263965869,0.6791233466 C,0,-0.6563789576,-1.1529578399,2.1139271769 C,0,-1.152483363,-2.2012467364,1.328529799 C,0,-1.7886201889,-3.2986501169,1.9143414328 C,0,-1.94776661,-3.3671456472,3.2972441298 C,0,-1.4680923547,-2.3239165083,4.0915179123 C,0,-0.8321748337,-1.2306902785,3.5058540657 H,0,-0.4795717614,-0.4189286038,4.1352147045 H,0,-1.5902053364,-2.3585049175,5.1710769208 H,0,-2.4429020388,-4.2211524472,3.7516743935 H,0,-2.1614344363,-4.1000959278,1.2815799683 H,0,-1.0496509911,-2.1742643043,0.2496581936 H,0,0.6536872376,-0.924100686,-0.3144644893 H,0,-0.8223034461,0.0418691096,-0.482999194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5452 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5313 calculate D2E/DX2 analytically ! ! R3 R(1,38) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5515 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5425 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.5442 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.532 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0928 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.463 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0969 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4605 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4542 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.1105 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0958 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.2149 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.3501 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4492 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.521 calculate D2E/DX2 analytically ! ! R25 R(20,25) 1.0926 calculate D2E/DX2 analytically ! ! R26 R(20,26) 1.0928 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0934 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0962 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0947 calculate D2E/DX2 analytically ! ! R30 R(27,28) 1.4007 calculate D2E/DX2 analytically ! ! R31 R(27,32) 1.4051 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.3972 calculate D2E/DX2 analytically ! ! R33 R(28,37) 1.0841 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.3937 calculate D2E/DX2 analytically ! ! R35 R(29,36) 1.0871 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.3962 calculate D2E/DX2 analytically ! ! R37 R(30,35) 1.0867 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.3937 calculate D2E/DX2 analytically ! ! R39 R(31,34) 1.087 calculate D2E/DX2 analytically ! ! R40 R(32,33) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.132 calculate D2E/DX2 analytically ! ! A2 A(2,1,38) 108.2814 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 110.7609 calculate D2E/DX2 analytically ! ! A4 A(6,1,38) 107.7602 calculate D2E/DX2 analytically ! ! A5 A(6,1,39) 109.6851 calculate D2E/DX2 analytically ! ! A6 A(38,1,39) 108.0811 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.5274 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 111.2816 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 113.2551 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 109.2685 calculate D2E/DX2 analytically ! ! A11 A(3,2,27) 109.9968 calculate D2E/DX2 analytically ! ! A12 A(17,2,27) 105.4803 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.6878 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 107.6606 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.2279 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 109.1534 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.0673 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 107.921 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4906 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.5034 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 109.0697 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 111.5693 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 108.1925 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 106.8698 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.8671 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 111.6089 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 111.7481 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.0224 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.1217 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.9135 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 108.3118 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.7475 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.5801 calculate D2E/DX2 analytically ! ! A34 A(5,9,10) 109.6765 calculate D2E/DX2 analytically ! ! A35 A(5,9,11) 109.7488 calculate D2E/DX2 analytically ! ! A36 A(5,9,12) 113.3341 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 108.083 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 107.8854 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 107.9606 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 124.6104 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 111.9382 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 123.3977 calculate D2E/DX2 analytically ! ! A43 A(17,19,20) 116.7646 calculate D2E/DX2 analytically ! ! A44 A(19,20,21) 111.2192 calculate D2E/DX2 analytically ! ! A45 A(19,20,25) 108.7422 calculate D2E/DX2 analytically ! ! A46 A(19,20,26) 104.2164 calculate D2E/DX2 analytically ! ! A47 A(21,20,25) 111.3619 calculate D2E/DX2 analytically ! ! A48 A(21,20,26) 111.5655 calculate D2E/DX2 analytically ! ! A49 A(25,20,26) 109.4666 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 110.5823 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7865 calculate D2E/DX2 analytically ! ! A52 A(20,21,24) 110.854 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 108.3254 calculate D2E/DX2 analytically ! ! A54 A(22,21,24) 108.8197 calculate D2E/DX2 analytically ! ! A55 A(23,21,24) 108.405 calculate D2E/DX2 analytically ! ! A56 A(2,27,28) 122.6734 calculate D2E/DX2 analytically ! ! A57 A(2,27,32) 119.3083 calculate D2E/DX2 analytically ! ! A58 A(28,27,32) 118.0176 calculate D2E/DX2 analytically ! ! A59 A(27,28,29) 120.9304 calculate D2E/DX2 analytically ! ! A60 A(27,28,37) 120.3846 calculate D2E/DX2 analytically ! ! A61 A(29,28,37) 118.685 calculate D2E/DX2 analytically ! ! A62 A(28,29,30) 120.4387 calculate D2E/DX2 analytically ! ! A63 A(28,29,36) 119.4171 calculate D2E/DX2 analytically ! ! A64 A(30,29,36) 120.1441 calculate D2E/DX2 analytically ! ! A65 A(29,30,31) 119.2439 calculate D2E/DX2 analytically ! ! A66 A(29,30,35) 120.3688 calculate D2E/DX2 analytically ! ! A67 A(31,30,35) 120.3868 calculate D2E/DX2 analytically ! ! A68 A(30,31,32) 120.2515 calculate D2E/DX2 analytically ! ! A69 A(30,31,34) 120.1743 calculate D2E/DX2 analytically ! ! A70 A(32,31,34) 119.5741 calculate D2E/DX2 analytically ! ! A71 A(27,32,31) 121.1133 calculate D2E/DX2 analytically ! ! A72 A(27,32,33) 119.4791 calculate D2E/DX2 analytically ! ! A73 A(31,32,33) 119.4017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.5041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 67.1265 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,27) -174.243 calculate D2E/DX2 analytically ! ! D4 D(38,1,2,3) 66.2571 calculate D2E/DX2 analytically ! ! D5 D(38,1,2,17) -174.1123 calculate D2E/DX2 analytically ! ! D6 D(38,1,2,27) -55.4819 calculate D2E/DX2 analytically ! ! D7 D(39,1,2,3) -175.3971 calculate D2E/DX2 analytically ! ! D8 D(39,1,2,17) -55.7665 calculate D2E/DX2 analytically ! ! D9 D(39,1,2,27) 62.8639 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 58.3102 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.6173 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.8426 calculate D2E/DX2 analytically ! ! D13 D(38,1,6,5) -60.7579 calculate D2E/DX2 analytically ! ! D14 D(38,1,6,7) 58.5491 calculate D2E/DX2 analytically ! ! D15 D(38,1,6,8) 175.0893 calculate D2E/DX2 analytically ! ! D16 D(39,1,6,5) -178.1911 calculate D2E/DX2 analytically ! ! D17 D(39,1,6,7) -58.884 calculate D2E/DX2 analytically ! ! D18 D(39,1,6,8) 57.6562 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 51.3261 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -69.0922 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 173.4259 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -69.5788 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 170.0029 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 52.521 calculate D2E/DX2 analytically ! ! D25 D(27,2,3,4) 175.0742 calculate D2E/DX2 analytically ! ! D26 D(27,2,3,15) 54.6559 calculate D2E/DX2 analytically ! ! D27 D(27,2,3,16) -62.826 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,18) -142.2596 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,19) 40.3342 calculate D2E/DX2 analytically ! ! D30 D(3,2,17,18) -23.6691 calculate D2E/DX2 analytically ! ! D31 D(3,2,17,19) 158.9246 calculate D2E/DX2 analytically ! ! D32 D(27,2,17,18) 94.5415 calculate D2E/DX2 analytically ! ! D33 D(27,2,17,19) -82.8647 calculate D2E/DX2 analytically ! ! D34 D(1,2,27,28) 1.0816 calculate D2E/DX2 analytically ! ! D35 D(1,2,27,32) -179.2244 calculate D2E/DX2 analytically ! ! D36 D(3,2,27,28) -119.2635 calculate D2E/DX2 analytically ! ! D37 D(3,2,27,32) 60.4305 calculate D2E/DX2 analytically ! ! D38 D(17,2,27,28) 123.0152 calculate D2E/DX2 analytically ! ! D39 D(17,2,27,32) -57.2908 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -55.6585 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,13) 68.3002 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,14) -175.0731 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) 63.8988 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,13) -172.1425 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,14) -55.5158 calculate D2E/DX2 analytically ! ! D46 D(16,3,4,5) -178.4106 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,13) -54.4519 calculate D2E/DX2 analytically ! ! D48 D(16,3,4,14) 62.1748 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 58.7559 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,9) -175.9685 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,6) -64.0276 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,9) 61.2479 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,6) 178.6896 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,9) -56.0348 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -60.0411 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -179.8322 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 63.0625 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 174.7617 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) 54.9705 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -62.1347 calculate D2E/DX2 analytically ! ! D61 D(4,5,9,10) 58.4769 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,11) 177.0724 calculate D2E/DX2 analytically ! ! D63 D(4,5,9,12) -62.1513 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,10) -176.7377 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,11) -58.1422 calculate D2E/DX2 analytically ! ! D66 D(6,5,9,12) 62.6341 calculate D2E/DX2 analytically ! ! D67 D(2,17,19,20) 175.4741 calculate D2E/DX2 analytically ! ! D68 D(18,17,19,20) -1.969 calculate D2E/DX2 analytically ! ! D69 D(17,19,20,21) -84.5941 calculate D2E/DX2 analytically ! ! D70 D(17,19,20,25) 38.3874 calculate D2E/DX2 analytically ! ! D71 D(17,19,20,26) 155.0667 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) 64.4539 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,23) -176.0727 calculate D2E/DX2 analytically ! ! D74 D(19,20,21,24) -56.3296 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,22) -57.0103 calculate D2E/DX2 analytically ! ! D76 D(25,20,21,23) 62.4631 calculate D2E/DX2 analytically ! ! D77 D(25,20,21,24) -177.7939 calculate D2E/DX2 analytically ! ! D78 D(26,20,21,22) -179.6507 calculate D2E/DX2 analytically ! ! D79 D(26,20,21,23) -60.1773 calculate D2E/DX2 analytically ! ! D80 D(26,20,21,24) 59.5658 calculate D2E/DX2 analytically ! ! D81 D(2,27,28,29) 178.9374 calculate D2E/DX2 analytically ! ! D82 D(2,27,28,37) -1.122 calculate D2E/DX2 analytically ! ! D83 D(32,27,28,29) -0.7604 calculate D2E/DX2 analytically ! ! D84 D(32,27,28,37) 179.1802 calculate D2E/DX2 analytically ! ! D85 D(2,27,32,31) -179.0315 calculate D2E/DX2 analytically ! ! D86 D(2,27,32,33) 1.8581 calculate D2E/DX2 analytically ! ! D87 D(28,27,32,31) 0.6767 calculate D2E/DX2 analytically ! ! D88 D(28,27,32,33) -178.4337 calculate D2E/DX2 analytically ! ! D89 D(27,28,29,30) 0.3257 calculate D2E/DX2 analytically ! ! D90 D(27,28,29,36) -179.7983 calculate D2E/DX2 analytically ! ! D91 D(37,28,29,30) -179.616 calculate D2E/DX2 analytically ! ! D92 D(37,28,29,36) 0.2601 calculate D2E/DX2 analytically ! ! D93 D(28,29,30,31) 0.2148 calculate D2E/DX2 analytically ! ! D94 D(28,29,30,35) 179.9883 calculate D2E/DX2 analytically ! ! D95 D(36,29,30,31) -179.6604 calculate D2E/DX2 analytically ! ! D96 D(36,29,30,35) 0.1131 calculate D2E/DX2 analytically ! ! D97 D(29,30,31,32) -0.2987 calculate D2E/DX2 analytically ! ! D98 D(29,30,31,34) 179.5787 calculate D2E/DX2 analytically ! ! D99 D(35,30,31,32) 179.9278 calculate D2E/DX2 analytically ! ! D100 D(35,30,31,34) -0.1947 calculate D2E/DX2 analytically ! ! D101 D(30,31,32,27) -0.1546 calculate D2E/DX2 analytically ! ! D102 D(30,31,32,33) 178.9564 calculate D2E/DX2 analytically ! ! D103 D(34,31,32,27) 179.9672 calculate D2E/DX2 analytically ! ! D104 D(34,31,32,33) -0.9217 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 0.172602 0.018518 -0.030109 2 6 0 0.074058 0.066754 1.511234 3 6 0 1.519277 0.148802 2.069487 4 6 0 2.340581 1.267694 1.421023 5 7 0 2.372118 1.134225 -0.035572 6 6 0 1.021251 1.163580 -0.590055 7 1 0 1.093498 1.057834 -1.679401 8 1 0 0.518936 2.135294 -0.398629 9 6 0 3.227469 2.138794 -0.646998 10 1 0 4.244618 2.048801 -0.249433 11 1 0 3.270305 1.978985 -1.730342 12 1 0 2.882568 3.177061 -0.467978 13 1 0 1.935726 2.250942 1.731162 14 1 0 3.371593 1.216602 1.792012 15 1 0 2.006031 -0.813632 1.874841 16 1 0 1.498322 0.302327 3.151204 17 6 0 -0.724542 1.299284 1.982878 18 8 0 -0.459240 1.957420 2.968962 19 8 0 -1.797904 1.535201 1.198611 20 6 0 -2.680653 2.609774 1.606485 21 6 0 -3.696754 2.128659 2.630958 22 1 0 -3.196644 1.821948 3.553630 23 1 0 -4.394731 2.939326 2.870328 24 1 0 -4.271023 1.281648 2.242185 25 1 0 -2.076213 3.430244 2.000428 26 1 0 -3.164311 2.926397 0.679123 27 6 0 -0.656379 -1.152958 2.113927 28 6 0 -1.152483 -2.201247 1.328530 29 6 0 -1.788620 -3.298650 1.914341 30 6 0 -1.947767 -3.367146 3.297244 31 6 0 -1.468092 -2.323917 4.091518 32 6 0 -0.832175 -1.230690 3.505854 33 1 0 -0.479572 -0.418929 4.135215 34 1 0 -1.590205 -2.358505 5.171077 35 1 0 -2.442902 -4.221152 3.751674 36 1 0 -2.161434 -4.100096 1.281580 37 1 0 -1.049651 -2.174264 0.249658 38 1 0 0.653687 -0.924101 -0.314464 39 1 0 -0.822303 0.041869 -0.482999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545243 0.000000 3 C 2.497761 1.551463 0.000000 4 C 2.892466 2.566616 1.531980 0.000000 5 N 2.466314 2.968700 2.475817 1.463037 0.000000 6 C 1.531311 2.552571 2.889804 2.407469 1.460532 7 H 2.156013 3.493086 3.880952 3.348416 2.083957 8 H 2.176349 2.850325 3.322413 2.717030 2.137342 9 C 3.769394 4.346874 3.775881 2.412902 1.454175 10 H 4.555378 4.941865 4.051527 2.650644 2.094861 11 H 4.041037 4.937654 4.566658 3.361759 2.095854 12 H 4.184739 4.634546 4.179431 2.740029 2.149584 13 H 3.345803 2.878342 2.169536 1.107642 2.135145 14 H 3.871573 3.503530 2.155983 1.096918 2.084659 15 H 2.771782 2.154021 1.095945 2.156337 2.752789 16 H 3.458155 2.184840 1.092759 2.152872 3.407509 17 C 2.548990 1.542511 2.523061 3.116353 3.700093 18 O 3.626705 2.446220 2.827487 3.272740 4.209686 19 O 2.773621 2.399648 3.699218 4.153081 4.367273 20 C 4.187375 3.750261 4.889803 5.200804 5.513990 21 C 5.148388 4.441201 5.607323 6.217284 6.703021 22 H 5.239023 4.236694 5.219388 5.959536 6.660814 23 H 6.148511 5.483510 6.588161 7.089377 7.582407 24 H 5.148264 4.570556 5.902605 6.662417 7.024331 25 H 4.562908 4.021945 4.868283 4.951808 5.404132 26 H 4.482606 4.399659 5.619977 5.797029 5.862995 27 C 2.580011 1.544175 2.535751 3.914261 4.361576 28 C 2.920463 2.584882 3.634563 4.923779 5.040730 29 C 4.316351 3.867559 4.780291 6.176177 6.384692 30 C 5.199035 4.366838 5.088189 6.587250 7.073288 31 C 5.016641 3.840755 4.373480 5.876835 6.613534 32 C 3.882414 2.546199 3.081473 4.544757 5.329354 33 H 4.238704 2.725375 2.930008 4.262017 5.285819 34 H 5.984151 4.695328 5.057206 6.531715 7.416762 35 H 6.254403 5.453513 6.133932 7.644676 8.136813 36 H 4.912355 4.734217 5.676404 7.007193 7.048837 37 H 2.525958 2.806503 3.912519 4.971201 4.768224 38 H 1.095824 2.156603 2.753832 3.265194 2.695828 39 H 1.093385 2.186561 3.465490 3.889959 3.405549 6 7 8 9 10 6 C 0.000000 7 H 1.096849 0.000000 8 H 1.110492 1.769581 0.000000 9 C 2.412816 2.605410 2.719898 0.000000 10 H 3.360020 3.599498 3.729671 1.095787 0.000000 11 H 2.650166 2.364234 3.060705 1.095905 1.774049 12 H 2.744724 3.026457 2.583959 1.108604 1.782109 13 H 2.721519 3.710093 2.560601 2.708656 3.048705 14 H 3.346814 4.155194 3.712217 2.611509 2.371124 15 H 3.309815 4.119192 4.009524 4.070430 4.209197 16 H 3.868640 4.906060 4.113427 4.559484 4.707085 17 C 3.112265 4.095834 2.813668 4.820727 5.498868 18 O 3.935560 4.982723 3.511287 5.167193 5.700237 19 O 3.359324 4.107437 2.877331 5.387482 6.234797 20 C 4.540964 5.239254 3.805652 6.340813 7.191558 21 C 5.793607 6.532410 5.191386 7.660938 8.447984 22 H 5.949303 6.809831 5.433606 7.682115 8.359853 23 H 6.667862 7.372971 5.956230 8.432696 9.228451 24 H 6.003639 6.648836 5.535912 8.081426 8.905775 25 H 4.630621 5.405233 3.763930 6.066774 6.850049 26 H 4.715640 5.213742 3.918380 6.575238 7.518286 27 C 3.936027 4.726416 4.301965 5.791598 6.313201 28 C 4.441638 4.971286 4.958055 6.474770 7.048516 29 C 5.837712 6.340390 6.340536 7.828627 8.347283 30 C 6.667356 7.320979 7.072549 8.523818 8.958629 31 C 6.346384 7.162506 6.632817 8.026058 8.402356 32 C 5.093544 5.986020 5.329197 6.714187 7.115552 33 H 5.204323 6.202027 5.298756 6.569144 6.901652 34 H 7.239850 8.111885 7.460853 8.791227 9.102277 35 H 7.736040 8.358852 8.148737 9.589074 10.002205 36 H 6.429525 6.779840 6.991965 8.466607 9.010574 37 H 4.016835 4.331376 4.631742 6.140050 6.790631 38 H 2.137631 2.446334 3.063517 4.014505 4.662313 39 H 2.160646 2.476663 2.487663 4.563403 5.454909 11 12 13 14 15 11 H 0.000000 12 H 1.783056 0.000000 13 H 3.719821 2.567182 0.000000 14 H 3.605338 3.031518 1.770671 0.000000 15 H 4.732277 4.709857 3.068746 2.448157 0.000000 16 H 5.457160 4.824802 2.450498 2.488462 1.769812 17 C 5.496253 4.748051 2.836554 4.101413 3.454289 18 O 5.999451 4.946490 2.711856 4.075451 3.866961 19 O 5.870472 5.232594 3.838735 5.213188 4.521529 20 C 6.851730 5.964448 4.631982 6.213295 5.810054 21 C 8.220903 7.347791 5.705210 7.176156 6.461467 22 H 8.352631 7.413938 5.463208 6.827260 6.068973 23 H 8.991173 8.009987 6.468868 8.027847 7.486350 24 H 8.552126 7.881081 6.302730 7.656139 6.627710 25 H 6.679075 5.544965 4.190335 5.884066 5.889904 26 H 6.935949 6.159823 5.251038 6.846894 6.492302 27 C 6.325054 6.159500 4.295585 4.684336 2.694574 28 C 6.811173 6.959546 5.433335 5.688917 3.492870 29 C 8.168835 8.332483 6.685976 6.857862 4.536105 30 C 9.004776 8.963017 7.006928 7.181369 4.916927 31 C 8.652249 8.365286 6.171433 6.422270 4.389094 32 C 7.385804 7.001352 4.788796 5.157340 3.299932 33 H 7.363173 6.739771 4.329127 4.795522 3.382795 34 H 9.490414 9.080040 6.746274 6.987053 5.117100 35 H 10.056587 10.044882 8.071113 8.198646 5.909882 36 H 8.690839 9.025515 7.571296 7.690398 5.340465 37 H 6.311251 6.679374 5.539835 5.781369 3.718835 38 H 4.156838 4.670225 3.988622 4.050539 2.575674 39 H 4.696565 4.853424 4.170040 4.913700 3.780313 16 17 18 19 20 16 H 0.000000 17 C 2.701857 0.000000 18 O 2.569940 1.214861 0.000000 19 O 4.024637 1.350125 2.259299 0.000000 20 C 5.017400 2.384413 2.686370 1.449246 0.000000 21 C 5.531272 3.153081 3.259612 2.451417 1.521013 22 H 4.951151 2.975185 2.802422 2.754054 2.162936 23 H 6.462254 4.116745 4.057334 3.392597 2.154987 24 H 5.922054 3.555992 3.938853 2.696230 2.167327 25 H 4.887274 2.523552 2.392043 2.076428 1.092571 26 H 5.893816 3.209322 3.674192 2.018009 1.092783 27 C 2.799381 2.456687 3.231779 3.060569 4.302712 28 C 4.076370 3.586784 4.523948 3.794007 5.055539 29 C 5.029996 4.719953 5.523201 4.886561 5.983308 30 C 5.036059 4.999940 5.538454 5.334766 6.254547 31 C 4.071973 4.257559 4.539576 4.834302 5.655704 32 C 2.811963 2.954964 3.254440 3.729096 4.666223 33 H 2.323909 2.764926 2.647185 3.765669 4.517994 34 H 4.549606 4.928834 4.975500 5.566379 6.211215 35 H 6.029567 6.046207 6.536230 6.330068 7.163792 36 H 6.022511 5.631144 6.514462 5.647620 6.737767 37 H 4.587444 3.895547 4.981366 3.901349 5.233370 38 H 3.772054 3.481485 4.508065 3.787857 5.224571 39 H 4.319789 2.769693 3.964490 2.451458 3.796517 21 22 23 24 25 21 C 0.000000 22 H 1.093392 0.000000 23 H 1.096198 1.775063 0.000000 24 H 1.094695 1.779354 1.777010 0.000000 25 H 2.172060 2.500884 2.524530 3.080925 0.000000 26 H 2.174751 3.079552 2.513062 2.524514 1.784283 27 C 4.503356 4.168423 5.594122 4.359978 4.799432 28 C 5.188229 5.031476 6.270151 4.763466 5.746165 29 C 5.797431 5.557906 6.827742 5.220051 6.735587 30 C 5.805753 5.343418 6.778014 5.303013 6.921180 31 C 5.188988 4.523870 6.144773 4.927124 6.152465 32 C 4.500721 3.861553 5.521298 4.442339 5.053538 33 H 4.370727 3.569629 5.310959 4.566248 4.682169 34 H 5.569955 4.761614 6.420734 5.386641 6.618069 35 H 6.568733 6.093144 7.473878 5.991777 7.857811 36 H 6.555564 6.426855 7.554151 5.859718 7.565053 37 H 5.585060 5.612087 6.648780 5.127448 5.960666 38 H 6.076282 6.109663 7.110239 5.971143 5.636612 39 H 4.723758 5.010044 5.692302 4.566984 4.384151 26 27 28 29 30 26 H 0.000000 27 C 4.998952 0.000000 28 C 5.546342 1.400671 0.000000 29 C 6.493804 2.434297 1.397190 0.000000 30 C 6.924104 2.823216 2.422320 1.393714 0.000000 31 C 6.487479 2.437394 2.783660 2.406853 1.396168 32 C 5.541718 1.405136 2.405269 2.779237 2.419195 33 H 5.508502 2.157699 3.392189 3.865059 3.398496 34 H 7.112358 3.416364 3.870594 3.395522 2.157882 35 H 7.813351 3.909949 3.408347 2.157519 1.086735 36 H 7.123223 3.412274 2.150771 1.087057 2.155405 37 H 5.538318 2.161765 1.084097 2.140441 3.393723 38 H 5.512772 2.768706 2.755501 4.070740 5.077447 39 H 3.893074 2.863419 2.902107 4.223752 5.213280 31 32 33 34 35 31 C 0.000000 32 C 1.393749 0.000000 33 H 2.146640 1.085993 0.000000 34 H 1.086994 2.149312 2.463427 0.000000 35 H 2.159919 3.405545 4.296356 2.492238 0.000000 36 H 3.395775 3.866240 4.952059 4.299724 2.489025 37 H 3.867477 3.397122 4.301598 4.954443 4.288941 38 H 5.086660 4.110549 4.619429 6.097847 6.082179 39 H 5.190394 4.186939 4.653783 6.190319 6.223516 36 37 38 39 36 H 0.000000 37 H 2.451480 0.000000 38 H 4.534227 2.186894 0.000000 39 H 4.697115 2.345148 1.772019 0.000000 Stoichiometry C15H21NO2 Framework group C1[X(C15H21NO2)] Deg. of freedom 111 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 1.004660 -0.647601 -1.288112 2 6 0 0.239137 -0.392919 0.029798 3 6 0 0.987478 -1.149799 1.158582 4 6 0 2.486170 -0.833649 1.189159 5 7 0 3.117878 -1.106118 -0.102036 6 6 0 2.494895 -0.318452 -1.162522 7 1 0 2.996394 -0.556466 -2.108526 8 1 0 2.628952 0.771618 -0.998302 9 6 0 4.555965 -0.896932 -0.049405 10 1 0 4.995357 -1.545512 0.716774 11 1 0 5.003863 -1.159042 -1.014647 12 1 0 4.839274 0.148629 0.186267 13 1 0 2.635884 0.218354 1.501803 14 1 0 2.969763 -1.462718 1.946549 15 1 0 0.849900 -2.223431 0.986878 16 1 0 0.551333 -0.906102 2.130442 17 6 0 0.193397 1.111138 0.369005 18 8 0 0.284088 1.568575 1.490796 19 8 0 -0.016935 1.869470 -0.728050 20 6 0 -0.179716 3.293771 -0.515487 21 6 0 -1.618567 3.636573 -0.160979 22 1 0 -1.896945 3.184941 0.795075 23 1 0 -1.730489 4.723587 -0.074241 24 1 0 -2.306196 3.278908 -0.934024 25 1 0 0.510323 3.612722 0.269259 26 1 0 0.117565 3.742733 -1.466398 27 6 0 -1.235372 -0.848354 -0.023830 28 6 0 -1.799550 -1.452397 -1.154632 29 6 0 -3.132706 -1.870527 -1.155681 30 6 0 -3.931125 -1.687072 -0.028156 31 6 0 -3.385018 -1.076126 1.102240 32 6 0 -2.054483 -0.661137 1.102409 33 1 0 -1.648664 -0.172049 1.983025 34 1 0 -3.996008 -0.919331 1.987487 35 1 0 -4.967970 -2.012557 -0.030283 36 1 0 -3.544468 -2.339554 -2.045713 37 1 0 -1.206134 -1.603395 -2.049240 38 1 0 0.917056 -1.711308 -1.536476 39 1 0 0.567846 -0.070655 -2.107758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542012 0.3272226 0.2520048 Standard basis: 6-31G(d) (6D, 7F) There are 312 symmetry adapted cartesian basis functions of A symmetry. There are 312 symmetry adapted basis functions of A symmetry. 312 basis functions, 588 primitive gaussians, 312 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1393.8748808817 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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: 9 ShMem 1 Linda. NBasis= 312 RedAO= T EigKep= 4.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Initial guess from the checkpoint file: "/scratch/webmo-13362/254262/Gau-10113.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) = -789.452268180 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 312 NBasis= 312 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 312 NOA= 67 NOB= 67 NVA= 245 NVB= 245 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 centers at a time, making 20 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. 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=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.55D+02 6.13D+00. AX will form 24 AO Fock derivatives at one time. 118 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.86D+01 1.27D+00. 117 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.78D-01 4.77D-02. 117 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.98D-04 1.45D-03. 117 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.51D-07 5.95D-05. 80 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.30D-10 1.65D-06. 4 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.76D-13 5.95D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.00D-09 XBig12= 3.39D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 675 with 120 vectors. Isotropic polarizability for W= 0.000000 162.65 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18872 -19.13371 -14.31771 -10.31112 -10.24251 Alpha occ. eigenvalues -- -10.21209 -10.20385 -10.19882 -10.19871 -10.19710 Alpha occ. eigenvalues -- -10.18815 -10.18772 -10.18704 -10.18669 -10.18459 Alpha occ. eigenvalues -- -10.18219 -10.18156 -10.17867 -1.09781 -1.01059 Alpha occ. eigenvalues -- -0.92022 -0.85722 -0.81504 -0.76741 -0.75068 Alpha occ. eigenvalues -- -0.74062 -0.73973 -0.69241 -0.65939 -0.63226 Alpha occ. eigenvalues -- -0.62084 -0.59570 -0.58401 -0.56952 -0.54023 Alpha occ. eigenvalues -- -0.51822 -0.49329 -0.48019 -0.47307 -0.46038 Alpha occ. eigenvalues -- -0.45871 -0.45258 -0.44614 -0.44110 -0.43289 Alpha occ. eigenvalues -- -0.41895 -0.41686 -0.41303 -0.39740 -0.39379 Alpha occ. eigenvalues -- -0.38368 -0.37638 -0.37443 -0.36308 -0.35584 Alpha occ. eigenvalues -- -0.35187 -0.34878 -0.34270 -0.34196 -0.33382 Alpha occ. eigenvalues -- -0.31327 -0.30900 -0.29665 -0.26827 -0.24706 Alpha occ. eigenvalues -- -0.23974 -0.20840 Alpha virt. eigenvalues -- -0.00824 0.00022 0.02508 0.09012 0.09699 Alpha virt. eigenvalues -- 0.10913 0.11695 0.11837 0.12829 0.13852 Alpha virt. eigenvalues -- 0.14830 0.14969 0.15209 0.15494 0.16171 Alpha virt. eigenvalues -- 0.16759 0.17354 0.17455 0.17716 0.17801 Alpha virt. eigenvalues -- 0.18178 0.18301 0.18987 0.19099 0.19460 Alpha virt. eigenvalues -- 0.20906 0.22422 0.23185 0.23771 0.24488 Alpha virt. eigenvalues -- 0.24725 0.26416 0.27117 0.27840 0.28302 Alpha virt. eigenvalues -- 0.30096 0.30931 0.32176 0.33659 0.35981 Alpha virt. eigenvalues -- 0.36881 0.40458 0.47063 0.48521 0.50501 Alpha virt. eigenvalues -- 0.51339 0.52364 0.53609 0.54144 0.54562 Alpha virt. eigenvalues -- 0.55042 0.55295 0.56133 0.57001 0.57495 Alpha virt. eigenvalues -- 0.58453 0.59240 0.59432 0.59839 0.60599 Alpha virt. eigenvalues -- 0.61078 0.61815 0.62065 0.62372 0.64063 Alpha virt. eigenvalues -- 0.64973 0.65793 0.66464 0.67564 0.67999 Alpha virt. eigenvalues -- 0.70024 0.70565 0.73488 0.75351 0.76330 Alpha virt. eigenvalues -- 0.76718 0.78992 0.79196 0.79365 0.81352 Alpha virt. eigenvalues -- 0.81681 0.82147 0.83446 0.84238 0.84373 Alpha virt. eigenvalues -- 0.84927 0.86322 0.87203 0.87599 0.88596 Alpha virt. eigenvalues -- 0.88979 0.89440 0.90322 0.91464 0.91970 Alpha virt. eigenvalues -- 0.92191 0.92481 0.93704 0.93950 0.95007 Alpha virt. eigenvalues -- 0.95187 0.96263 0.96491 0.98258 0.98610 Alpha virt. eigenvalues -- 0.99054 1.01636 1.03129 1.05188 1.05745 Alpha virt. eigenvalues -- 1.06571 1.08350 1.09688 1.12257 1.12777 Alpha virt. eigenvalues -- 1.15837 1.16835 1.17932 1.19849 1.20031 Alpha virt. eigenvalues -- 1.21033 1.22138 1.26503 1.29116 1.32591 Alpha virt. eigenvalues -- 1.35121 1.37031 1.38978 1.41840 1.42702 Alpha virt. eigenvalues -- 1.43131 1.44725 1.45481 1.46821 1.47535 Alpha virt. eigenvalues -- 1.48901 1.49549 1.51130 1.52031 1.55351 Alpha virt. eigenvalues -- 1.57986 1.60171 1.63409 1.66288 1.71991 Alpha virt. eigenvalues -- 1.72402 1.74342 1.76718 1.77499 1.78569 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0.004651 -0.039161 29 C -0.026031 -0.045849 0.000315 0.004627 -0.043055 0.356413 30 C 0.547058 -0.035955 0.004551 -0.043407 0.358912 -0.043601 31 C 4.875112 0.518387 -0.041252 0.356998 -0.043343 0.004656 32 C 0.518387 5.032983 0.351359 -0.039071 0.004694 0.000815 33 H -0.041252 0.351359 0.570184 -0.005236 -0.000170 0.000016 34 H 0.356998 -0.039071 -0.005236 0.597216 -0.005470 -0.000191 35 H -0.043343 0.004694 -0.000170 -0.005470 0.600388 -0.005534 36 H 0.004656 0.000815 0.000016 -0.000191 -0.005534 0.600031 37 H 0.000312 0.006409 -0.000157 0.000017 -0.000180 -0.005718 38 H -0.000006 -0.000187 0.000000 0.000000 0.000000 0.000006 39 H 0.000000 -0.000124 -0.000003 0.000000 0.000000 0.000001 37 38 39 1 C 0.008541 0.351116 0.353673 2 C -0.016070 -0.029102 -0.026457 3 C 0.000241 -0.005710 0.006104 4 C -0.000008 -0.000459 -0.000132 5 N -0.000003 0.003032 0.003689 6 C -0.000013 -0.037491 -0.029198 7 H 0.000015 -0.005529 -0.002675 8 H -0.000001 0.006880 -0.000033 9 C 0.000000 0.000023 -0.000167 10 H 0.000000 -0.000010 0.000003 11 H 0.000000 -0.000039 -0.000013 12 H 0.000000 0.000040 0.000020 13 H 0.000000 0.000278 0.000065 14 H 0.000000 -0.000108 0.000011 15 H -0.000029 0.004362 -0.000040 16 H -0.000010 -0.000033 -0.000159 17 C 0.000161 0.005034 -0.010012 18 O -0.000003 -0.000078 0.000077 19 O -0.000099 0.000193 0.009343 20 C 0.000003 0.000012 -0.000300 21 C -0.000001 0.000000 0.000010 22 H 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000012 25 H 0.000000 0.000001 0.000040 26 H 0.000000 -0.000001 0.000011 27 C -0.040181 -0.008948 -0.003769 28 C 0.354659 0.003103 0.001147 29 C -0.049151 0.000090 0.000018 30 C 0.004873 -0.000007 -0.000004 31 C 0.000312 -0.000006 0.000000 32 C 0.006409 -0.000187 -0.000124 33 H -0.000157 0.000000 -0.000003 34 H 0.000017 0.000000 0.000000 35 H -0.000180 0.000000 0.000000 36 H -0.005718 0.000006 0.000001 37 H 0.600580 0.002372 0.001566 38 H 0.002372 0.595630 -0.033773 39 H 0.001566 -0.033773 0.573673 Mulliken charges: 1 1 C -0.290076 2 C -0.091837 3 C -0.260602 4 C -0.133987 5 N -0.378851 6 C -0.129172 7 H 0.136748 8 H 0.112574 9 C -0.289552 10 H 0.147590 11 H 0.145389 12 H 0.116895 13 H 0.128767 14 H 0.136564 15 H 0.146496 16 H 0.156235 17 C 0.656830 18 O -0.500117 19 O -0.471633 20 C -0.047171 21 C -0.461564 22 H 0.177240 23 H 0.149059 24 H 0.161438 25 H 0.170387 26 H 0.151966 27 C 0.141986 28 C -0.183875 29 C -0.135686 30 C -0.125504 31 C -0.133594 32 C -0.181931 33 H 0.152912 34 H 0.130379 35 H 0.128387 36 H 0.128728 37 H 0.131874 38 H 0.149310 39 H 0.157397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016631 2 C -0.091837 3 C 0.042129 4 C 0.131344 5 N -0.378851 6 C 0.120150 9 C 0.120321 17 C 0.656830 18 O -0.500117 19 O -0.471633 20 C 0.275183 21 C 0.026174 27 C 0.141986 28 C -0.052002 29 C -0.006958 30 C 0.002884 31 C -0.003215 32 C -0.029019 APT charges: 1 1 C 0.049847 2 C 0.009147 3 C 0.047467 4 C 0.351207 5 N -0.645438 6 C 0.375806 7 H -0.059437 8 H -0.100198 9 C 0.405287 10 H -0.032570 11 H -0.034190 12 H -0.100360 13 H -0.075649 14 H -0.063056 15 H -0.026397 16 H -0.006441 17 C 0.986294 18 O -0.658671 19 O -0.867075 20 C 0.566208 21 C -0.003103 22 H 0.016506 23 H -0.016178 24 H -0.003149 25 H -0.020248 26 H -0.046200 27 C 0.050950 28 C -0.071623 29 C 0.007605 30 C -0.034435 31 C 0.016552 32 C -0.100342 33 H 0.055755 34 H 0.007266 35 H 0.010454 36 H 0.005386 37 H 0.038456 38 H -0.023481 39 H -0.011954 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014412 2 C 0.009147 3 C 0.014629 4 C 0.212503 5 N -0.645438 6 C 0.216171 9 C 0.238167 17 C 0.986294 18 O -0.658671 19 O -0.867075 20 C 0.499760 21 C -0.005923 27 C 0.050950 28 C -0.033167 29 C 0.012991 30 C -0.023982 31 C 0.023818 32 C -0.044586 Electronic spatial extent (au): = 4784.8719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3715 Y= 0.7358 Z= -1.3964 Tot= 1.6216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.1748 YY= -104.4991 ZZ= -106.7575 XY= 1.0469 XZ= -1.0604 YZ= -2.5444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9690 YY= -0.3553 ZZ= -2.6137 XY= 1.0469 XZ= -1.0604 YZ= -2.5444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4046 YYY= 60.0716 ZZZ= -5.5192 XYY= -6.2945 XXY= -5.7729 XXZ= 5.3895 XZZ= -1.1100 YZZ= -7.1761 YYZ= -11.9730 XYZ= -8.1175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3549.6945 YYYY= -1863.5853 ZZZZ= -725.0940 XXXY= 45.4869 XXXZ= -16.6773 YYYX= -25.4857 YYYZ= -16.2804 ZZZX= -8.6923 ZZZY= -1.7603 XXYY= -951.9054 XXZZ= -708.9323 YYZZ= -449.8636 XXYZ= 6.9411 YYXZ= 22.2150 ZZXY= -4.1347 N-N= 1.393874880882D+03 E-N=-4.621833078475D+03 KE= 7.819636432158D+02 Exact polarizability: 197.648 12.741 140.283 -1.755 8.780 150.031 Approx polarizability: 256.733 23.311 197.831 -3.041 26.540 260.595 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 --- -10.2263 -0.0006 -0.0003 0.0001 3.3779 4.6568 Low frequencies --- 36.9703 40.0229 54.1920 Diagonal vibrational polarizability: 27.4915451 23.3775665 7.6958193 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 -- 36.9489 40.0001 54.1804 Red. masses -- 3.8736 3.2993 3.1822 Frc consts -- 0.0031 0.0031 0.0055 IR Inten -- 0.8002 0.0583 0.0764 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.01 0.01 -0.02 0.01 0.04 -0.01 2 6 0.03 0.00 0.00 -0.02 0.00 -0.02 0.02 0.01 0.00 3 6 0.01 0.01 0.02 -0.03 0.00 -0.02 0.01 -0.04 -0.03 4 6 0.02 -0.01 0.03 -0.03 0.00 0.00 0.02 -0.06 -0.03 5 7 0.03 -0.04 0.04 -0.02 0.02 0.00 0.01 -0.02 -0.04 6 6 0.05 -0.04 0.02 -0.02 0.02 0.00 0.01 0.03 -0.01 7 1 0.06 -0.06 0.03 0.00 0.03 0.00 0.01 0.07 -0.02 8 1 0.06 -0.04 0.02 -0.03 0.02 0.01 0.02 0.02 0.04 9 6 0.03 -0.07 0.05 -0.02 0.03 0.02 0.01 -0.04 -0.04 10 1 0.01 -0.08 0.06 -0.03 0.03 0.02 0.00 -0.08 -0.07 11 1 0.03 -0.09 0.05 -0.01 0.04 0.02 0.00 -0.01 -0.06 12 1 0.05 -0.08 0.04 -0.03 0.03 0.03 0.03 -0.06 0.00 13 1 0.04 -0.01 0.01 -0.04 0.00 0.01 0.03 -0.07 0.01 14 1 0.00 -0.01 0.04 -0.04 -0.01 -0.01 0.01 -0.09 -0.05 15 1 0.00 0.01 0.04 -0.03 0.00 -0.02 0.00 -0.03 -0.06 16 1 0.01 0.04 0.01 -0.05 0.00 -0.02 0.01 -0.06 -0.02 17 6 0.04 0.01 -0.04 -0.01 0.01 -0.03 0.03 0.00 0.04 18 8 0.16 0.05 -0.07 0.05 0.01 -0.03 0.01 -0.04 0.06 19 8 -0.13 -0.04 -0.04 -0.05 0.01 -0.02 0.04 0.03 0.07 20 6 -0.20 -0.04 -0.07 0.05 0.02 -0.02 -0.06 0.01 0.11 21 6 -0.16 -0.13 0.19 0.13 0.12 0.21 -0.14 -0.10 -0.12 22 1 0.06 -0.10 0.27 0.26 0.17 0.27 -0.28 -0.19 -0.20 23 1 -0.22 -0.13 0.15 0.21 0.13 0.18 -0.22 -0.11 -0.05 24 1 -0.28 -0.22 0.34 -0.01 0.13 0.33 0.02 -0.09 -0.26 25 1 -0.07 0.04 -0.21 0.20 -0.01 -0.13 -0.21 0.01 0.24 26 1 -0.41 -0.06 -0.14 -0.07 -0.02 -0.07 0.07 0.08 0.19 27 6 0.03 0.02 -0.01 -0.02 -0.01 -0.03 0.01 0.02 0.00 28 6 0.02 0.04 -0.02 0.03 -0.17 0.03 0.05 -0.11 0.05 29 6 0.01 0.08 -0.03 0.04 -0.20 0.04 0.04 -0.10 0.05 30 6 0.00 0.11 -0.04 0.00 -0.08 0.00 0.00 0.05 0.00 31 6 0.01 0.09 -0.03 -0.05 0.08 -0.06 -0.03 0.18 -0.05 32 6 0.03 0.04 -0.02 -0.06 0.11 -0.07 -0.02 0.16 -0.05 33 1 0.03 0.03 -0.01 -0.09 0.22 -0.12 -0.04 0.25 -0.09 34 1 0.01 0.10 -0.04 -0.08 0.17 -0.10 -0.06 0.30 -0.09 35 1 -0.01 0.14 -0.05 0.01 -0.11 0.01 0.00 0.07 0.00 36 1 0.00 0.10 -0.03 0.08 -0.33 0.09 0.07 -0.20 0.10 37 1 0.03 0.02 -0.01 0.06 -0.26 0.07 0.08 -0.23 0.09 38 1 0.03 -0.03 0.02 0.01 0.00 -0.01 0.01 0.05 -0.04 39 1 0.06 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.06 0.00 4 5 6 A A A Frequencies -- 65.3273 96.3643 112.5572 Red. masses -- 3.8740 4.7318 3.8137 Frc consts -- 0.0097 0.0259 0.0285 IR Inten -- 0.2809 0.8380 0.8356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.00 0.00 0.04 0.00 0.02 0.02 -0.07 2 6 0.00 -0.09 0.00 -0.01 -0.02 0.01 -0.02 0.03 -0.10 3 6 0.03 -0.09 -0.01 -0.03 -0.09 -0.03 -0.10 -0.05 -0.10 4 6 0.01 0.01 0.00 -0.02 -0.12 0.02 -0.10 -0.09 0.01 5 7 0.05 0.10 0.00 0.00 0.01 0.00 -0.02 -0.01 0.04 6 6 -0.03 0.01 -0.02 -0.01 0.07 0.05 0.02 0.00 0.01 7 1 -0.02 0.02 -0.01 0.01 0.15 0.04 0.07 0.00 0.04 8 1 -0.11 0.03 -0.06 -0.04 0.06 0.13 0.01 -0.01 0.03 9 6 0.02 0.31 0.02 -0.01 0.07 0.05 -0.04 0.09 0.16 10 1 0.10 0.38 0.03 0.00 0.01 -0.01 -0.05 0.09 0.17 11 1 0.07 0.37 0.03 0.02 0.19 0.03 0.06 0.18 0.19 12 1 -0.14 0.35 0.02 -0.07 0.06 0.17 -0.14 0.10 0.24 13 1 -0.07 0.01 0.03 -0.01 -0.16 0.13 -0.11 -0.11 0.09 14 1 0.05 0.03 -0.01 -0.05 -0.21 -0.04 -0.16 -0.14 0.00 15 1 0.09 -0.09 -0.04 -0.05 -0.08 -0.10 -0.12 -0.04 -0.18 16 1 0.01 -0.14 -0.01 -0.04 -0.15 -0.02 -0.15 -0.11 -0.11 17 6 0.01 -0.09 0.00 0.04 -0.02 0.03 0.07 0.02 -0.07 18 8 0.01 -0.09 0.00 0.33 0.00 0.00 0.06 -0.01 -0.05 19 8 0.03 -0.10 0.00 -0.22 -0.04 0.06 0.14 0.06 -0.05 20 6 0.05 -0.09 -0.01 -0.03 -0.01 0.00 0.02 0.04 0.02 21 6 0.06 -0.08 0.02 -0.02 0.19 -0.18 -0.02 -0.13 0.03 22 1 0.07 -0.07 0.03 -0.21 0.24 -0.21 0.02 -0.23 0.00 23 1 0.07 -0.08 0.01 0.12 0.21 -0.20 -0.14 -0.15 0.11 24 1 0.04 -0.08 0.04 0.02 0.28 -0.26 0.02 -0.16 0.01 25 1 0.07 -0.10 -0.02 -0.08 -0.10 0.07 -0.02 0.06 0.04 26 1 0.03 -0.10 -0.02 0.14 -0.07 0.02 -0.02 0.12 0.04 27 6 -0.01 -0.06 0.02 -0.01 0.00 -0.01 -0.03 0.09 -0.08 28 6 -0.04 -0.03 0.02 -0.02 0.02 -0.01 -0.08 0.07 -0.04 29 6 -0.07 0.08 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.06 30 6 -0.08 0.17 -0.02 0.00 -0.04 0.01 0.03 -0.10 0.13 31 6 -0.05 0.12 -0.02 0.01 -0.05 0.01 0.07 -0.04 0.08 32 6 -0.01 0.01 0.00 0.00 -0.03 0.00 0.03 0.06 -0.03 33 1 0.01 -0.01 0.01 0.01 -0.04 0.01 0.07 0.08 -0.06 34 1 -0.05 0.18 -0.03 0.01 -0.07 0.03 0.13 -0.08 0.13 35 1 -0.11 0.26 -0.04 0.01 -0.05 0.02 0.06 -0.19 0.22 36 1 -0.09 0.10 -0.01 -0.02 0.01 -0.01 -0.09 -0.05 0.10 37 1 -0.03 -0.09 0.03 -0.02 0.04 -0.02 -0.13 0.10 -0.09 38 1 0.05 -0.11 0.03 0.03 0.05 -0.04 0.00 0.02 -0.09 39 1 -0.05 -0.14 -0.01 0.00 0.07 0.02 0.07 0.04 -0.09 7 8 9 A A A Frequencies -- 145.0742 151.0989 192.5010 Red. masses -- 4.4138 2.3251 3.2162 Frc consts -- 0.0547 0.0313 0.0702 IR Inten -- 2.1811 0.3711 0.3173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.06 -0.02 0.09 0.03 0.01 0.05 -0.03 2 6 -0.03 0.03 0.08 -0.01 0.01 0.05 -0.02 -0.03 -0.03 3 6 -0.02 0.06 0.09 -0.01 -0.05 0.01 0.00 0.03 0.00 4 6 -0.01 0.08 0.00 0.01 -0.13 0.00 -0.03 0.18 0.04 5 7 -0.05 0.00 -0.01 -0.02 0.02 -0.05 -0.05 0.15 0.04 6 6 -0.10 -0.10 -0.05 -0.04 0.16 0.07 -0.01 0.18 0.05 7 1 -0.16 -0.21 -0.06 -0.02 0.32 0.04 0.05 0.26 0.06 8 1 -0.06 -0.08 -0.18 -0.09 0.14 0.22 -0.09 0.18 0.11 9 6 -0.06 0.07 -0.10 -0.02 -0.01 -0.05 -0.01 -0.15 0.00 10 1 0.01 0.20 -0.03 0.00 -0.17 -0.19 -0.14 -0.25 -0.02 11 1 -0.09 -0.03 -0.08 -0.06 0.17 -0.12 -0.10 -0.25 -0.02 12 1 -0.11 0.12 -0.24 0.01 -0.07 0.15 0.24 -0.22 0.00 13 1 -0.01 0.09 -0.07 0.07 -0.17 0.14 -0.11 0.19 0.00 14 1 0.03 0.13 0.02 0.00 -0.25 -0.09 0.01 0.23 0.06 15 1 -0.02 0.05 0.14 -0.07 -0.04 -0.02 0.11 0.02 0.01 16 1 0.03 0.11 0.09 0.02 -0.06 0.03 -0.07 0.01 -0.02 17 6 0.11 0.04 0.04 0.01 0.01 0.04 0.02 -0.04 -0.04 18 8 0.24 0.07 0.02 -0.02 0.06 0.02 0.12 -0.04 -0.05 19 8 0.13 0.03 0.03 0.07 -0.04 -0.01 0.03 -0.03 -0.03 20 6 0.04 0.02 0.03 0.02 -0.04 -0.13 0.05 -0.04 0.03 21 6 0.00 -0.13 -0.01 0.04 -0.08 -0.01 0.04 -0.09 0.00 22 1 0.01 -0.18 -0.02 0.20 0.09 0.11 -0.03 -0.29 -0.12 23 1 -0.12 -0.14 0.01 -0.05 -0.08 -0.23 0.04 -0.11 0.23 24 1 0.06 -0.19 -0.03 -0.03 -0.31 0.15 0.09 0.08 -0.12 25 1 0.00 0.06 0.05 0.09 0.08 -0.24 0.02 -0.09 0.08 26 1 0.03 0.05 0.04 -0.11 -0.12 -0.21 0.09 0.02 0.07 27 6 -0.05 0.06 0.05 -0.01 0.02 0.04 -0.01 -0.07 -0.02 28 6 0.02 0.06 0.01 0.02 0.02 0.02 -0.05 -0.06 -0.01 29 6 0.05 -0.03 -0.07 0.03 0.01 -0.01 -0.07 -0.01 0.01 30 6 -0.01 -0.11 -0.10 0.00 -0.01 -0.02 -0.06 0.03 0.01 31 6 -0.10 -0.08 -0.07 -0.03 -0.01 0.00 -0.01 -0.01 0.01 32 6 -0.12 0.01 0.01 -0.03 0.00 0.03 0.01 -0.06 0.00 33 1 -0.18 0.01 0.04 -0.05 0.00 0.04 0.03 -0.08 0.00 34 1 -0.15 -0.13 -0.10 -0.04 -0.03 -0.02 0.01 0.01 0.02 35 1 0.02 -0.18 -0.14 0.01 -0.02 -0.04 -0.07 0.09 0.01 36 1 0.13 -0.04 -0.10 0.05 0.01 -0.02 -0.10 0.01 0.01 37 1 0.06 0.10 0.03 0.04 0.03 0.03 -0.06 -0.09 -0.01 38 1 -0.14 -0.09 0.15 0.05 0.09 -0.01 0.12 0.06 -0.07 39 1 -0.14 -0.12 0.05 -0.05 0.09 0.06 -0.02 0.05 -0.01 10 11 12 A A A Frequencies -- 214.2395 244.6086 255.9869 Red. masses -- 1.3972 2.1352 1.4155 Frc consts -- 0.0378 0.0753 0.0547 IR Inten -- 1.3016 1.9097 0.6796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 -0.01 -0.01 0.00 -0.04 0.01 2 6 0.00 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 3 6 0.00 0.02 0.03 0.00 0.05 0.01 0.02 0.01 0.01 4 6 0.02 -0.08 0.01 0.01 -0.01 -0.02 0.01 0.07 -0.03 5 7 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.02 6 6 -0.02 0.01 0.03 0.01 -0.02 -0.02 0.00 -0.02 -0.04 7 1 -0.01 0.08 0.01 0.00 -0.03 -0.02 -0.02 -0.07 -0.04 8 1 -0.05 0.01 0.08 0.01 -0.02 -0.02 -0.01 -0.01 -0.11 9 6 0.00 0.03 -0.01 0.00 0.01 0.06 0.02 -0.02 0.04 10 1 0.05 -0.07 -0.12 0.02 -0.23 -0.16 0.03 -0.43 -0.31 11 1 -0.01 0.20 -0.06 0.02 0.36 -0.03 -0.03 0.46 -0.11 12 1 -0.05 0.00 0.15 -0.05 -0.06 0.41 0.04 -0.15 0.56 13 1 0.10 -0.11 0.07 0.06 -0.02 -0.03 -0.02 0.09 -0.09 14 1 0.00 -0.16 -0.04 -0.01 -0.03 -0.02 0.04 0.13 0.00 15 1 -0.08 0.03 0.09 -0.05 0.05 0.07 0.04 0.01 0.04 16 1 0.04 0.10 0.03 0.03 0.13 0.00 0.03 0.03 0.01 17 6 -0.01 0.02 -0.05 0.01 0.04 -0.03 0.00 -0.03 0.01 18 8 -0.02 0.05 -0.06 0.04 0.02 -0.03 -0.01 -0.03 0.02 19 8 0.00 0.01 -0.06 0.05 0.09 -0.01 -0.03 -0.04 0.01 20 6 0.00 0.01 0.02 0.00 0.09 0.05 0.00 -0.04 0.00 21 6 0.00 0.00 0.03 -0.03 0.02 0.00 0.01 0.00 0.00 22 1 -0.13 -0.41 -0.21 0.04 0.27 0.14 0.00 0.00 0.00 23 1 0.11 -0.03 0.53 -0.16 0.04 -0.32 0.04 0.00 0.00 24 1 0.02 0.43 -0.20 0.00 -0.29 0.12 0.00 0.01 0.00 25 1 -0.02 -0.05 0.05 -0.04 0.09 0.08 0.01 -0.05 0.00 26 1 0.03 0.07 0.05 0.01 0.13 0.07 0.01 -0.05 0.00 27 6 0.01 -0.01 0.03 0.01 -0.09 0.01 -0.01 0.04 -0.01 28 6 0.02 -0.01 0.02 0.00 -0.12 0.03 -0.01 0.07 -0.02 29 6 0.02 0.00 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 30 6 0.00 0.01 -0.02 -0.06 0.08 -0.03 0.02 -0.05 0.02 31 6 -0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.01 0.01 0.00 32 6 0.00 -0.02 0.02 0.02 -0.13 0.03 -0.02 0.07 -0.02 33 1 -0.01 -0.03 0.04 0.03 -0.17 0.05 -0.04 0.09 -0.03 34 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 35 1 -0.01 0.03 -0.04 -0.10 0.21 -0.07 0.04 -0.13 0.04 36 1 0.03 0.01 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 37 1 0.03 -0.01 0.03 0.00 -0.17 0.04 -0.02 0.09 -0.02 38 1 0.02 -0.04 0.05 0.00 -0.02 0.00 0.01 -0.05 0.05 39 1 -0.02 -0.06 0.01 0.00 -0.03 -0.02 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 268.5643 280.8492 320.9513 Red. masses -- 5.3549 2.2666 2.8475 Frc consts -- 0.2276 0.1053 0.1728 IR Inten -- 0.3085 1.2572 2.1500 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 -0.01 0.14 -0.03 0.01 0.11 0.02 2 6 -0.01 0.01 0.00 -0.01 0.04 0.02 0.00 0.01 0.01 3 6 0.10 0.02 -0.02 0.02 -0.05 -0.08 -0.01 0.14 0.12 4 6 0.15 -0.03 -0.02 -0.02 0.05 -0.07 0.03 0.01 -0.01 5 7 0.21 -0.02 0.01 0.02 -0.04 -0.03 -0.02 -0.13 -0.02 6 6 0.14 0.01 0.07 0.06 -0.05 -0.08 0.02 -0.01 0.04 7 1 0.10 0.09 0.03 -0.02 -0.20 -0.08 0.00 0.04 0.02 8 1 0.11 0.01 0.14 0.20 -0.06 -0.17 0.11 -0.04 0.15 9 6 0.23 -0.01 -0.03 0.01 0.00 0.10 -0.04 0.06 -0.04 10 1 0.24 0.06 0.03 -0.06 -0.01 0.13 0.09 0.11 -0.07 11 1 0.21 -0.12 -0.01 0.12 0.03 0.14 -0.03 0.16 -0.06 12 1 0.25 0.01 -0.15 -0.05 0.00 0.16 -0.21 0.10 -0.02 13 1 0.18 -0.05 0.02 -0.09 0.09 -0.17 0.14 0.03 -0.12 14 1 0.08 -0.07 0.00 0.01 0.15 -0.01 0.01 0.04 0.03 15 1 0.08 0.02 -0.02 0.09 -0.04 -0.20 -0.14 0.11 0.39 16 1 0.15 0.01 0.01 0.00 -0.20 -0.05 0.07 0.43 0.08 17 6 0.00 0.02 -0.01 0.00 0.03 0.08 -0.03 0.00 0.06 18 8 0.01 0.03 -0.02 0.02 0.06 0.07 0.02 0.01 0.06 19 8 0.02 0.03 -0.01 0.01 -0.02 0.04 -0.03 -0.04 0.06 20 6 0.00 0.03 0.01 0.00 -0.01 -0.10 0.03 -0.04 -0.02 21 6 -0.01 0.01 0.00 0.02 -0.03 -0.01 0.04 -0.06 -0.01 22 1 0.00 0.02 0.01 0.01 -0.27 -0.12 0.05 -0.13 -0.04 23 1 -0.04 0.01 -0.01 0.08 -0.05 0.29 0.02 -0.07 0.05 24 1 0.00 -0.02 0.01 -0.02 0.22 -0.09 0.05 -0.03 -0.04 25 1 -0.01 0.04 0.01 0.05 0.09 -0.19 0.05 -0.02 -0.05 26 1 -0.01 0.05 0.01 -0.09 -0.10 -0.17 0.02 -0.09 -0.05 27 6 -0.12 0.02 -0.01 -0.01 -0.02 0.04 0.01 -0.04 -0.13 28 6 -0.18 0.04 0.00 0.01 -0.04 0.05 -0.06 -0.04 -0.11 29 6 -0.18 -0.03 0.01 0.00 -0.02 0.01 -0.08 -0.02 0.00 30 6 -0.19 -0.12 0.03 -0.04 0.03 -0.03 -0.01 0.00 0.05 31 6 -0.19 -0.04 -0.01 -0.04 -0.02 0.00 0.06 0.02 -0.01 32 6 -0.19 0.03 -0.04 -0.02 -0.06 0.04 0.06 -0.01 -0.11 33 1 -0.23 0.05 -0.03 -0.04 -0.09 0.06 0.12 0.01 -0.15 34 1 -0.17 -0.05 0.00 -0.05 -0.02 -0.01 0.13 0.06 0.03 35 1 -0.16 -0.21 0.06 -0.06 0.09 -0.07 -0.02 0.00 0.12 36 1 -0.15 -0.04 0.01 0.02 -0.01 0.00 -0.15 -0.03 0.03 37 1 -0.20 0.06 -0.02 0.02 -0.05 0.05 -0.13 -0.07 -0.15 38 1 0.11 0.00 0.04 -0.13 0.18 -0.16 -0.06 0.14 -0.10 39 1 0.17 -0.01 0.00 0.04 0.28 0.05 0.04 0.22 0.08 16 17 18 A A A Frequencies -- 333.2806 360.8880 373.5484 Red. masses -- 2.6601 2.2079 2.9693 Frc consts -- 0.1741 0.1694 0.2441 IR Inten -- 2.4286 3.9995 12.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.04 -0.01 0.08 0.01 -0.01 -0.05 0.06 2 6 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.03 0.05 3 6 -0.01 -0.07 0.00 0.01 -0.09 -0.05 -0.02 -0.02 0.02 4 6 -0.01 0.00 0.08 -0.01 0.03 0.09 0.00 -0.08 -0.02 5 7 0.00 0.08 0.07 0.00 -0.03 0.11 0.02 0.16 -0.05 6 6 -0.03 -0.04 0.02 0.01 -0.08 0.07 0.00 0.01 -0.13 7 1 -0.02 -0.12 0.04 0.00 -0.18 0.09 -0.08 -0.20 -0.13 8 1 -0.07 -0.01 -0.10 0.11 -0.08 -0.01 0.01 0.04 -0.38 9 6 0.01 -0.01 -0.09 0.01 0.03 -0.12 0.04 -0.03 0.06 10 1 0.10 -0.13 -0.24 0.22 -0.08 -0.33 -0.15 -0.05 0.16 11 1 -0.16 0.08 -0.20 -0.21 0.21 -0.27 0.11 -0.19 0.13 12 1 0.13 -0.05 -0.03 0.00 0.01 -0.03 0.20 -0.07 0.02 13 1 -0.07 -0.02 0.16 -0.11 0.06 0.03 0.03 -0.16 0.23 14 1 -0.01 -0.04 0.05 -0.01 0.11 0.15 -0.01 -0.27 -0.17 15 1 0.06 -0.06 -0.12 0.15 -0.07 -0.27 -0.10 -0.01 0.02 16 1 -0.07 -0.20 0.00 -0.10 -0.34 -0.03 0.04 -0.01 0.05 17 6 0.04 0.04 0.07 -0.03 0.02 -0.02 -0.04 0.05 0.06 18 8 0.01 0.00 0.09 -0.02 0.12 -0.06 -0.02 0.20 0.00 19 8 0.09 0.06 0.06 -0.05 -0.01 -0.04 -0.07 -0.03 0.02 20 6 -0.07 0.08 -0.12 0.04 -0.02 0.07 0.06 -0.04 0.07 21 6 -0.05 0.07 0.00 0.03 -0.04 0.00 0.04 -0.06 0.00 22 1 -0.03 -0.08 -0.07 0.02 0.02 0.03 0.03 -0.04 0.00 23 1 0.04 0.07 0.22 -0.04 -0.04 -0.09 -0.04 -0.07 -0.06 24 1 -0.13 0.28 -0.03 0.08 -0.15 0.00 0.11 -0.15 -0.02 25 1 0.00 0.28 -0.26 0.00 -0.14 0.16 0.02 -0.13 0.14 26 1 -0.22 -0.05 -0.23 0.13 0.06 0.14 0.14 0.00 0.12 27 6 0.01 -0.03 -0.09 0.00 -0.01 -0.01 0.01 -0.01 -0.07 28 6 -0.03 -0.05 -0.07 0.00 -0.01 -0.01 -0.02 -0.04 -0.06 29 6 -0.05 -0.02 -0.01 0.00 -0.01 0.00 -0.04 -0.01 -0.01 30 6 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.01 0.02 31 6 0.05 0.00 0.00 0.01 0.01 0.00 0.04 0.00 0.00 32 6 0.05 -0.03 -0.07 0.01 -0.01 -0.01 0.04 -0.01 -0.06 33 1 0.09 -0.03 -0.09 0.02 -0.01 -0.01 0.07 -0.02 -0.08 34 1 0.09 0.02 0.02 0.01 0.02 0.00 0.08 0.01 0.02 35 1 -0.02 0.04 0.06 0.00 0.01 0.01 -0.01 0.03 0.05 36 1 -0.10 -0.02 0.02 -0.01 -0.01 0.00 -0.08 -0.02 0.02 37 1 -0.07 -0.09 -0.09 -0.01 0.00 -0.02 -0.05 -0.07 -0.07 38 1 0.02 -0.12 0.16 -0.13 0.12 -0.12 0.02 -0.09 0.23 39 1 -0.02 -0.19 -0.02 0.08 0.23 0.07 -0.11 -0.20 0.00 19 20 21 A A A Frequencies -- 399.9686 416.9497 433.7146 Red. masses -- 2.1371 3.0114 3.1425 Frc consts -- 0.2014 0.3084 0.3483 IR Inten -- 1.1446 0.0689 3.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.07 -0.01 0.00 0.00 -0.03 0.09 -0.01 2 6 0.02 0.03 -0.04 0.00 -0.01 0.01 0.06 -0.09 0.07 3 6 -0.02 0.09 0.03 0.01 -0.01 0.01 0.08 -0.07 0.11 4 6 0.01 -0.07 0.11 0.01 0.00 0.00 0.05 -0.01 0.03 5 7 0.00 0.12 0.07 0.00 0.00 0.00 -0.05 0.03 -0.02 6 6 0.04 -0.05 -0.07 -0.01 0.00 0.00 -0.02 0.01 -0.06 7 1 0.01 -0.35 -0.02 -0.01 0.01 0.00 -0.04 -0.10 -0.05 8 1 0.15 -0.02 -0.37 -0.02 0.00 0.00 0.06 0.01 -0.14 9 6 0.01 0.01 -0.03 0.00 0.00 0.01 -0.06 0.00 0.04 10 1 0.04 -0.06 -0.10 -0.02 0.00 0.02 -0.13 0.01 0.09 11 1 -0.10 0.01 -0.09 0.01 -0.01 0.02 0.01 -0.03 0.08 12 1 0.13 -0.02 -0.03 0.00 0.00 0.01 -0.06 0.00 0.05 13 1 0.14 -0.17 0.39 0.01 0.00 0.01 0.04 -0.02 0.05 14 1 -0.08 -0.33 -0.05 0.01 -0.01 -0.01 0.15 -0.02 -0.03 15 1 -0.12 0.08 0.14 0.01 -0.01 0.01 0.10 -0.08 0.15 16 1 -0.04 0.23 -0.02 0.02 0.00 0.01 0.07 -0.04 0.10 17 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.08 -0.05 -0.02 18 8 0.01 -0.12 0.01 0.00 0.01 -0.01 -0.01 0.07 -0.07 19 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.17 -0.05 -0.07 20 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.10 -0.08 0.05 21 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.09 0.12 0.03 22 1 0.03 -0.04 -0.01 -0.01 0.02 0.00 -0.21 0.31 0.08 23 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.21 0.16 -0.08 24 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.19 0.25 0.06 25 1 0.02 0.00 -0.05 -0.01 0.01 0.00 -0.15 -0.07 0.09 26 1 -0.01 -0.02 -0.04 -0.01 0.01 0.00 -0.08 0.01 0.10 27 6 0.00 0.02 0.03 0.01 -0.02 0.00 0.03 -0.07 0.01 28 6 0.01 0.01 0.04 -0.06 0.19 -0.08 -0.03 0.00 -0.02 29 6 0.01 0.00 0.01 0.05 -0.18 0.07 -0.05 0.04 -0.02 30 6 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.07 0.03 31 6 -0.03 -0.01 0.00 -0.06 0.20 -0.08 -0.01 0.01 -0.02 32 6 -0.02 -0.01 0.03 0.06 -0.19 0.07 -0.01 0.03 -0.05 33 1 -0.05 -0.01 0.05 0.13 -0.38 0.14 -0.03 0.10 -0.08 34 1 -0.04 -0.01 -0.01 -0.12 0.42 -0.16 0.00 0.06 -0.02 35 1 -0.02 0.01 -0.03 0.01 -0.03 0.02 0.01 -0.12 0.06 36 1 0.04 -0.01 0.00 0.11 -0.38 0.15 -0.07 0.10 -0.04 37 1 0.01 0.02 0.04 -0.14 0.43 -0.17 -0.06 0.02 -0.05 38 1 -0.12 0.13 -0.20 -0.02 0.00 -0.01 -0.11 0.16 -0.25 39 1 0.05 0.24 0.00 -0.01 0.01 0.01 -0.08 0.30 0.16 22 23 24 A A A Frequencies -- 471.0518 518.4691 521.8665 Red. masses -- 3.0606 3.4633 4.2586 Frc consts -- 0.4001 0.5485 0.6833 IR Inten -- 2.2348 1.6246 5.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 -0.01 0.19 -0.03 -0.03 -0.04 0.10 0.21 2 6 0.01 0.04 -0.03 0.07 -0.07 0.00 -0.15 -0.04 0.11 3 6 -0.14 0.03 -0.01 -0.07 -0.08 0.07 -0.16 -0.07 0.08 4 6 -0.12 0.00 -0.04 -0.11 -0.01 -0.01 -0.12 -0.02 -0.11 5 7 0.01 0.00 0.00 -0.06 0.00 -0.02 0.11 0.03 -0.04 6 6 0.12 0.02 -0.01 0.16 0.05 -0.07 0.03 0.00 0.01 7 1 0.13 -0.01 0.00 0.19 -0.05 -0.03 -0.22 -0.14 -0.09 8 1 0.16 0.02 -0.02 0.24 0.04 -0.11 0.18 0.00 -0.12 9 6 0.01 0.02 -0.08 -0.09 0.01 -0.06 0.17 0.00 -0.02 10 1 0.12 0.01 -0.15 0.00 0.03 -0.10 0.15 -0.02 -0.03 11 1 -0.10 0.05 -0.14 -0.16 0.05 -0.10 0.13 -0.03 -0.03 12 1 0.01 0.02 -0.11 -0.11 0.03 -0.09 0.23 -0.01 -0.04 13 1 -0.19 0.03 -0.08 -0.22 0.02 -0.08 -0.31 0.04 -0.19 14 1 -0.13 0.07 0.02 0.01 0.09 0.00 -0.06 0.15 -0.01 15 1 -0.26 0.02 0.13 -0.14 -0.09 0.17 -0.29 -0.07 0.16 16 1 -0.10 0.21 -0.03 -0.08 0.05 0.04 0.02 0.04 0.13 17 6 0.07 -0.01 0.03 0.00 0.01 0.01 -0.11 -0.04 -0.05 18 8 -0.01 0.07 0.01 -0.01 0.04 0.00 0.05 -0.11 -0.05 19 8 0.08 -0.10 0.00 -0.05 0.05 0.03 0.05 0.04 -0.07 20 6 -0.06 -0.14 0.05 0.03 0.10 -0.02 -0.01 0.05 -0.01 21 6 -0.04 0.05 0.02 0.02 -0.02 -0.01 -0.02 0.02 0.00 22 1 -0.16 0.21 0.06 0.08 -0.12 -0.04 0.00 0.02 0.01 23 1 0.24 0.09 -0.08 -0.15 -0.04 0.05 -0.04 0.02 0.01 24 1 -0.12 0.17 0.04 0.08 -0.09 -0.03 -0.03 0.01 0.01 25 1 -0.10 -0.15 0.08 0.06 0.12 -0.05 -0.01 0.04 -0.01 26 1 -0.02 -0.10 0.08 0.01 0.04 -0.05 -0.02 0.08 0.00 27 6 -0.04 0.13 -0.03 0.07 -0.16 0.08 -0.06 -0.06 0.00 28 6 0.01 0.00 0.03 0.00 0.01 0.04 0.03 -0.02 -0.06 29 6 0.02 -0.06 0.04 -0.03 0.09 -0.01 0.04 0.02 -0.04 30 6 -0.05 0.08 -0.03 0.00 -0.13 0.04 0.11 0.02 0.02 31 6 -0.01 -0.06 0.02 -0.06 0.07 -0.03 0.03 0.04 0.04 32 6 -0.01 -0.04 0.03 -0.03 -0.01 0.01 0.01 0.01 0.03 33 1 0.00 -0.15 0.09 -0.10 0.13 -0.03 0.09 0.05 -0.03 34 1 0.01 -0.15 0.06 -0.11 0.24 -0.09 -0.02 0.05 0.01 35 1 -0.07 0.15 -0.08 0.02 -0.20 0.05 0.11 0.00 0.02 36 1 0.08 -0.17 0.07 -0.05 0.26 -0.09 -0.04 0.05 -0.01 37 1 0.04 -0.08 0.07 -0.03 0.14 0.00 0.07 0.04 -0.04 38 1 0.22 -0.05 0.12 0.32 -0.05 0.02 -0.08 0.14 0.07 39 1 0.12 -0.15 -0.10 0.10 -0.12 -0.05 -0.04 0.20 0.27 25 26 27 A A A Frequencies -- 548.3835 590.0636 635.9002 Red. masses -- 3.7115 2.2665 6.2385 Frc consts -- 0.6576 0.4649 1.4863 IR Inten -- 6.8192 2.5958 0.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.11 0.05 0.05 0.15 -0.01 -0.02 -0.06 2 6 0.09 -0.01 0.10 -0.02 0.13 0.03 0.00 -0.02 -0.01 3 6 0.06 -0.13 0.16 0.03 0.10 -0.09 0.00 0.00 0.00 4 6 0.04 0.00 0.01 0.03 0.01 0.00 0.01 0.00 0.01 5 7 -0.06 -0.01 -0.04 -0.05 -0.03 -0.01 0.01 0.00 0.00 6 6 0.05 0.04 -0.06 0.05 0.03 0.00 -0.02 -0.01 0.00 7 1 -0.02 -0.10 -0.06 -0.08 -0.17 -0.02 0.03 0.05 0.01 8 1 0.20 0.04 -0.13 0.25 0.02 -0.11 -0.10 -0.01 0.04 9 6 -0.10 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 10 1 -0.11 0.03 0.03 -0.06 0.03 0.01 0.00 -0.01 0.00 11 1 -0.05 0.01 0.02 -0.07 0.03 0.00 0.02 -0.01 0.01 12 1 -0.15 0.02 0.00 -0.17 0.02 0.00 0.03 0.00 0.01 13 1 -0.04 0.03 -0.07 0.21 -0.04 0.10 0.00 0.00 0.00 14 1 0.23 0.10 -0.03 -0.09 -0.15 -0.07 0.01 0.01 0.01 15 1 0.12 -0.12 0.03 0.16 0.13 -0.41 0.00 -0.01 0.04 16 1 0.07 -0.25 0.19 -0.03 -0.25 -0.03 -0.01 0.04 -0.02 17 6 0.04 -0.01 -0.07 -0.06 0.01 -0.01 0.00 0.00 0.01 18 8 -0.02 -0.10 -0.03 0.03 -0.08 0.01 0.00 0.02 0.00 19 8 -0.08 0.05 -0.06 0.04 -0.02 -0.06 0.00 0.00 0.01 20 6 0.03 0.09 -0.02 -0.02 -0.06 0.00 0.00 0.01 0.00 21 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.10 -0.10 -0.02 -0.04 0.07 0.03 0.00 -0.01 0.00 23 1 -0.16 -0.03 0.04 0.10 0.02 -0.03 -0.01 0.00 0.00 24 1 0.07 -0.10 -0.01 -0.05 0.05 0.03 0.01 0.00 0.00 25 1 0.04 0.03 -0.01 -0.05 -0.10 0.05 0.01 0.02 -0.01 26 1 0.04 0.11 -0.01 0.02 0.01 0.05 -0.01 -0.01 -0.01 27 6 -0.01 0.18 -0.08 0.02 -0.05 0.00 0.02 -0.04 -0.13 28 6 -0.02 0.04 -0.01 0.02 -0.02 -0.01 0.24 0.00 -0.19 29 6 0.00 -0.09 0.06 -0.01 0.04 0.01 0.22 0.15 0.23 30 6 -0.10 0.10 -0.03 0.00 -0.04 0.03 -0.02 0.05 0.13 31 6 0.01 -0.09 0.01 -0.02 0.03 0.00 -0.26 0.00 0.22 32 6 -0.01 0.00 -0.05 0.00 -0.03 -0.02 -0.20 -0.13 -0.20 33 1 0.02 -0.18 0.03 -0.01 0.02 -0.05 -0.06 -0.13 -0.26 34 1 0.11 -0.28 0.12 -0.03 0.12 -0.02 -0.13 0.06 0.30 35 1 -0.10 0.12 -0.04 0.00 -0.04 0.01 0.03 -0.10 -0.27 36 1 0.09 -0.30 0.14 -0.04 0.11 -0.02 0.08 0.12 0.30 37 1 -0.01 -0.16 0.03 -0.01 0.03 -0.04 0.10 -0.08 -0.27 38 1 0.13 0.04 0.09 0.16 -0.03 0.46 -0.04 -0.01 -0.11 39 1 -0.05 0.02 0.16 0.00 -0.25 -0.03 0.01 0.04 -0.03 28 29 30 A A A Frequencies -- 657.3098 715.3568 739.8269 Red. masses -- 4.6914 1.9975 3.3055 Frc consts -- 1.1943 0.6023 1.0660 IR Inten -- 7.2979 23.3663 11.2149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.00 0.01 -0.01 0.00 0.01 0.04 2 6 0.12 0.11 0.03 0.00 0.00 0.00 0.05 0.06 0.01 3 6 -0.08 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 4 6 -0.09 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 5 7 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.10 -0.03 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.13 0.09 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 8 1 -0.20 -0.02 0.09 0.01 0.00 0.00 -0.01 0.00 0.01 9 6 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 11 1 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.25 0.03 -0.13 0.01 0.00 0.00 -0.02 0.01 -0.03 14 1 -0.06 0.13 0.05 0.02 0.01 0.01 0.03 0.03 0.00 15 1 -0.24 0.03 -0.04 0.01 -0.01 0.01 -0.03 0.01 -0.01 16 1 -0.06 0.07 -0.03 0.02 0.00 0.02 0.00 0.00 0.01 17 6 0.16 0.05 -0.04 0.04 0.01 0.00 0.31 0.06 -0.03 18 8 -0.04 -0.07 0.03 -0.01 0.00 0.00 -0.07 -0.03 0.04 19 8 -0.05 -0.01 -0.05 -0.01 0.00 -0.01 -0.08 0.00 -0.03 20 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.03 0.00 0.01 0.01 0.00 0.00 0.09 -0.02 0.01 23 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 24 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.02 0.04 25 1 -0.03 -0.12 0.06 -0.01 -0.02 0.01 -0.06 -0.11 0.07 26 1 0.06 0.05 0.05 0.01 0.01 0.01 0.11 0.06 0.05 27 6 0.21 0.05 0.00 -0.06 0.11 -0.04 -0.10 0.02 -0.02 28 6 0.03 0.00 0.15 0.02 -0.08 0.01 -0.01 -0.10 -0.09 29 6 -0.03 0.09 0.12 -0.05 0.13 -0.07 -0.03 -0.06 -0.09 30 6 -0.19 -0.12 0.03 0.05 -0.07 0.03 0.12 -0.03 0.03 31 6 0.02 -0.01 -0.16 -0.05 0.14 -0.03 -0.05 0.01 0.10 32 6 0.07 -0.09 -0.14 0.02 -0.08 0.05 -0.03 -0.04 0.09 33 1 -0.10 -0.05 -0.09 0.14 -0.44 0.19 -0.01 0.22 -0.05 34 1 0.17 0.22 -0.10 0.01 -0.16 0.07 -0.28 0.34 -0.11 35 1 -0.20 -0.07 0.02 0.18 -0.50 0.19 -0.02 0.39 -0.14 36 1 0.12 0.24 -0.02 0.02 -0.18 0.06 -0.30 0.33 -0.18 37 1 -0.15 -0.01 0.03 0.15 -0.47 0.16 -0.04 0.20 -0.16 38 1 -0.25 0.04 0.05 0.01 0.00 -0.01 -0.05 0.02 0.00 39 1 -0.09 0.10 0.14 -0.01 0.00 -0.01 0.01 0.05 0.06 31 32 33 A A A Frequencies -- 770.0041 783.7125 796.1342 Red. masses -- 2.9150 1.7855 2.4869 Frc consts -- 1.0183 0.6461 0.9287 IR Inten -- 11.3428 11.4428 1.9600 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.16 -0.01 0.01 0.00 -0.05 0.03 -0.02 2 6 0.03 -0.07 -0.01 -0.03 0.00 -0.01 0.03 0.02 0.02 3 6 0.04 0.06 -0.15 -0.01 -0.01 0.03 -0.08 0.05 0.05 4 6 -0.02 0.00 -0.13 0.02 0.01 0.03 -0.04 0.04 0.12 5 7 0.00 0.08 0.02 0.00 -0.02 -0.01 0.00 -0.11 -0.04 6 6 -0.01 -0.05 0.11 0.00 0.02 -0.02 -0.01 0.08 -0.11 7 1 -0.14 -0.17 0.08 -0.03 -0.02 -0.02 -0.04 0.10 -0.13 8 1 0.05 -0.03 -0.02 0.05 0.01 -0.03 0.05 0.05 -0.04 9 6 -0.08 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 10 1 -0.11 -0.03 -0.01 0.01 0.01 0.01 0.16 0.04 0.01 11 1 -0.13 -0.03 -0.01 0.04 0.01 0.01 0.16 0.04 0.01 12 1 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.02 0.00 13 1 0.01 -0.04 -0.01 0.05 0.01 0.02 0.10 0.01 0.10 14 1 -0.15 -0.10 -0.13 0.03 0.00 0.02 -0.11 -0.03 0.11 15 1 -0.04 0.04 0.04 0.05 -0.01 -0.02 0.10 0.07 -0.22 16 1 0.16 0.23 -0.14 -0.04 -0.06 0.03 -0.30 -0.25 0.02 17 6 0.15 -0.06 -0.05 -0.04 -0.06 -0.03 0.13 0.00 -0.04 18 8 -0.05 0.02 -0.08 0.00 0.01 -0.09 -0.03 -0.01 -0.03 19 8 -0.02 -0.01 0.10 0.01 0.01 0.08 -0.03 0.00 0.04 20 6 0.01 0.02 0.05 0.01 -0.01 0.06 0.00 -0.01 0.04 21 6 0.00 0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.01 22 1 -0.18 -0.02 -0.06 -0.30 0.03 -0.06 -0.18 0.02 -0.04 23 1 -0.08 0.00 -0.06 -0.01 0.01 -0.11 0.00 0.00 -0.08 24 1 0.19 -0.03 -0.14 0.24 -0.01 -0.19 0.16 -0.01 -0.12 25 1 0.21 0.19 -0.20 0.26 0.21 -0.25 0.16 0.09 -0.14 26 1 -0.25 -0.16 -0.13 -0.36 -0.19 -0.14 -0.21 -0.10 -0.07 27 6 0.02 -0.07 0.03 -0.03 0.13 -0.05 0.03 -0.12 0.04 28 6 -0.01 0.03 -0.02 0.02 -0.04 0.04 -0.02 0.04 -0.04 29 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.02 30 6 -0.02 0.04 -0.02 0.00 -0.08 0.03 0.00 0.07 -0.02 31 6 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 32 6 -0.01 0.03 -0.01 0.02 -0.05 0.01 -0.02 0.03 0.00 33 1 0.02 -0.03 0.01 -0.01 0.02 -0.01 -0.01 0.06 -0.02 34 1 0.05 -0.20 0.08 -0.06 0.30 -0.12 0.03 -0.21 0.09 35 1 0.06 -0.19 0.07 -0.11 0.29 -0.12 0.10 -0.25 0.10 36 1 0.06 -0.21 0.08 -0.06 0.32 -0.11 0.04 -0.28 0.10 37 1 0.02 -0.05 0.02 -0.01 0.04 0.00 0.01 -0.05 0.00 38 1 -0.03 0.06 -0.06 0.04 0.00 0.05 0.06 -0.01 0.10 39 1 0.14 0.19 0.23 -0.04 -0.04 -0.03 -0.25 -0.11 -0.01 34 35 36 A A A Frequencies -- 833.2592 838.8145 862.5320 Red. masses -- 1.5676 1.8026 1.2599 Frc consts -- 0.6413 0.7473 0.5523 IR Inten -- 0.1791 0.4608 0.2380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.03 -0.05 0.05 0.03 -0.01 0.01 0.00 2 6 0.01 0.05 -0.06 -0.03 -0.08 -0.04 0.00 0.00 -0.01 3 6 0.07 -0.09 -0.04 0.01 0.01 -0.06 0.00 0.00 -0.01 4 6 0.04 -0.06 0.02 0.01 0.02 0.04 0.00 0.00 0.01 5 7 0.00 -0.01 0.05 0.00 -0.05 0.01 0.00 -0.01 0.00 6 6 -0.04 0.04 0.02 -0.02 0.06 -0.01 0.00 0.02 -0.01 7 1 -0.10 -0.19 0.04 -0.17 -0.16 -0.03 -0.02 -0.02 -0.01 8 1 0.17 0.03 -0.12 0.22 0.04 -0.13 0.04 0.01 -0.02 9 6 0.00 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 10 1 0.03 0.01 0.00 0.07 0.03 0.01 0.02 0.01 0.00 11 1 -0.04 -0.01 0.00 0.04 0.02 0.00 0.01 0.00 0.00 12 1 0.01 0.00 -0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 13 1 -0.26 0.04 -0.16 0.06 0.00 0.05 -0.01 0.00 0.00 14 1 0.19 0.23 0.16 -0.08 -0.02 0.06 0.00 0.01 0.02 15 1 -0.22 -0.10 0.27 0.05 -0.02 0.10 -0.01 -0.01 0.02 16 1 0.15 0.32 -0.10 -0.05 0.13 -0.11 0.01 0.02 -0.01 17 6 0.00 0.03 0.00 0.05 -0.08 -0.01 0.01 -0.01 0.00 18 8 0.00 -0.01 0.02 -0.02 0.03 -0.06 0.00 0.00 -0.01 19 8 -0.01 0.01 -0.03 0.01 -0.03 0.09 0.00 0.00 0.01 20 6 0.00 -0.02 0.02 0.01 0.05 -0.05 0.00 0.00 0.00 21 6 0.01 -0.01 0.01 -0.03 0.03 -0.03 0.00 0.00 0.00 22 1 -0.15 0.04 -0.01 0.40 -0.10 0.03 0.03 -0.01 0.00 23 1 0.06 0.00 -0.07 -0.14 0.00 0.20 -0.01 0.00 0.01 24 1 0.10 0.01 -0.08 -0.28 -0.01 0.21 -0.02 0.00 0.02 25 1 0.09 0.00 -0.07 -0.24 0.02 0.19 -0.02 0.01 0.01 26 1 -0.14 0.00 -0.02 0.37 -0.02 0.03 0.03 -0.01 0.00 27 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.02 0.02 0.02 -0.07 0.03 29 6 -0.01 0.00 -0.01 0.01 0.02 0.02 0.02 -0.06 0.02 30 6 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 31 6 -0.01 0.00 0.02 0.02 -0.02 -0.02 -0.02 0.07 -0.03 32 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.06 -0.03 33 1 -0.02 0.05 -0.01 -0.02 0.04 -0.03 0.12 -0.40 0.17 34 1 -0.02 -0.02 0.01 0.00 0.12 -0.05 0.15 -0.47 0.19 35 1 0.03 -0.06 0.02 -0.04 0.08 -0.05 0.02 -0.05 0.02 36 1 0.00 -0.08 0.02 0.05 0.02 0.01 -0.13 0.42 -0.16 37 1 0.01 -0.02 0.00 0.04 -0.10 0.06 -0.14 0.46 -0.17 38 1 0.13 -0.02 0.33 0.18 0.00 0.14 0.02 0.00 0.04 39 1 -0.11 -0.28 -0.26 -0.16 -0.14 -0.04 -0.03 -0.03 -0.02 37 38 39 A A A Frequencies -- 877.2445 920.1133 927.2847 Red. masses -- 2.7586 2.3752 1.8135 Frc consts -- 1.2508 1.1847 0.9188 IR Inten -- 9.5545 3.6756 1.1297 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 2 6 0.02 0.07 -0.02 0.12 0.15 0.03 0.14 0.02 0.04 3 6 0.00 -0.02 0.06 0.01 0.01 0.02 0.04 0.03 -0.05 4 6 0.02 -0.03 0.00 -0.01 -0.04 0.00 -0.06 -0.02 0.01 5 7 0.00 0.03 -0.02 0.00 0.03 0.00 0.00 -0.01 0.02 6 6 -0.01 -0.03 0.01 -0.01 -0.05 -0.02 -0.01 0.00 -0.05 7 1 0.01 0.03 0.01 0.12 0.15 0.00 0.07 0.11 -0.03 8 1 -0.07 -0.01 0.03 -0.21 -0.04 0.11 -0.11 0.00 0.04 9 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 10 1 -0.06 -0.02 0.01 -0.05 -0.03 -0.01 0.08 0.00 -0.03 11 1 0.01 -0.02 0.01 -0.02 -0.03 0.00 -0.05 -0.01 -0.02 12 1 0.02 -0.01 0.01 0.06 -0.01 0.00 0.04 0.00 -0.03 13 1 -0.09 0.01 -0.08 -0.18 0.02 -0.10 -0.15 -0.01 0.00 14 1 0.16 0.09 0.00 0.13 0.13 0.05 -0.11 0.02 0.07 15 1 -0.08 0.00 -0.07 -0.17 0.06 -0.14 -0.06 0.04 -0.04 16 1 0.00 -0.09 0.07 0.00 -0.03 0.03 0.07 0.08 -0.04 17 6 -0.03 0.03 -0.08 -0.07 -0.08 -0.02 -0.06 -0.01 0.00 18 8 -0.01 -0.02 -0.10 0.01 -0.01 -0.08 0.01 -0.01 -0.02 19 8 -0.01 0.16 0.17 0.04 -0.10 0.07 0.01 0.00 0.01 20 6 -0.08 -0.13 -0.01 0.07 0.04 0.00 0.00 0.00 0.00 21 6 0.09 -0.11 -0.07 -0.08 0.08 0.01 0.00 0.00 0.00 22 1 0.24 0.10 0.08 0.11 -0.11 -0.02 0.03 0.00 0.00 23 1 0.62 -0.06 -0.03 -0.40 0.03 0.15 0.01 0.00 0.01 24 1 -0.28 0.17 0.15 -0.06 -0.08 0.06 -0.02 0.00 0.01 25 1 -0.32 0.10 0.12 0.07 0.03 0.00 -0.02 0.02 0.01 26 1 0.05 -0.13 0.03 0.19 -0.17 -0.06 0.01 -0.02 -0.01 27 6 0.01 -0.02 0.01 0.03 0.03 0.00 0.05 -0.02 0.02 28 6 0.00 -0.01 -0.01 0.01 -0.06 -0.01 -0.03 0.07 -0.06 29 6 -0.01 0.00 -0.01 -0.04 -0.01 -0.06 -0.02 -0.04 -0.04 30 6 0.00 0.02 -0.01 0.00 0.05 -0.02 0.04 -0.08 0.03 31 6 -0.01 0.00 0.01 -0.04 0.00 0.05 -0.04 0.02 0.04 32 6 0.00 -0.01 0.01 0.00 -0.03 0.04 -0.03 0.07 -0.01 33 1 -0.02 0.07 -0.02 -0.08 0.24 -0.07 0.09 -0.39 0.19 34 1 -0.02 -0.02 0.01 -0.09 0.02 0.01 -0.06 -0.08 0.04 35 1 0.03 -0.09 0.03 0.10 -0.28 0.12 -0.14 0.50 -0.18 36 1 0.00 -0.06 0.01 -0.06 -0.13 0.01 -0.11 0.06 -0.06 37 1 -0.02 0.04 -0.03 -0.10 0.23 -0.14 0.11 -0.48 0.13 38 1 -0.07 0.00 0.01 -0.20 0.00 0.16 -0.08 0.00 0.03 39 1 0.08 0.03 0.00 0.04 -0.01 -0.05 -0.14 0.02 0.11 40 41 42 A A A Frequencies -- 957.0868 958.8351 974.1380 Red. masses -- 2.3600 2.2184 1.3575 Frc consts -- 1.2737 1.2017 0.7590 IR Inten -- 4.9899 1.2366 0.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 0.12 0.00 0.08 -0.01 0.00 0.00 2 6 0.13 -0.10 0.01 0.07 -0.02 -0.11 0.01 -0.01 0.01 3 6 0.06 0.01 -0.11 -0.09 -0.02 -0.02 0.01 0.00 -0.01 4 6 -0.07 0.02 0.04 0.07 0.02 0.11 -0.01 0.00 -0.01 5 7 -0.01 -0.05 0.02 -0.01 0.00 -0.10 0.00 0.00 0.01 6 6 -0.02 0.06 -0.07 -0.13 -0.02 0.04 0.01 0.00 -0.01 7 1 -0.06 0.06 -0.09 -0.40 -0.13 -0.07 0.02 0.02 0.00 8 1 -0.05 0.05 -0.05 -0.11 0.00 -0.13 -0.01 0.00 0.01 9 6 0.03 -0.01 0.01 0.02 0.01 -0.04 0.00 0.00 0.00 10 1 0.14 0.03 -0.02 -0.25 -0.02 0.09 0.03 0.00 -0.01 11 1 -0.02 0.02 -0.02 0.31 0.01 0.10 -0.03 0.00 -0.01 12 1 -0.03 0.01 -0.04 -0.02 -0.03 0.12 0.00 0.00 -0.01 13 1 -0.06 -0.01 0.12 0.03 0.06 -0.02 0.00 -0.01 0.01 14 1 -0.26 -0.07 0.08 0.23 0.12 0.09 -0.04 -0.02 -0.01 15 1 0.06 -0.03 0.14 -0.10 -0.02 0.02 0.02 0.00 0.01 16 1 0.04 0.24 -0.18 -0.39 0.08 -0.18 0.01 0.02 -0.01 17 6 -0.09 0.00 0.03 -0.05 0.01 0.02 -0.01 0.00 0.00 18 8 0.02 0.01 0.03 0.01 0.01 0.03 0.00 0.00 0.00 19 8 0.00 0.04 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 20 6 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 6 0.05 -0.04 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 22 1 -0.02 0.05 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 23 1 0.21 -0.02 -0.07 -0.03 0.00 0.00 0.02 0.00 -0.01 24 1 0.03 0.04 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.00 25 1 -0.06 0.02 0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 26 1 -0.10 0.11 0.03 0.00 0.02 0.01 -0.01 0.01 0.00 27 6 0.01 0.10 -0.04 0.03 -0.01 -0.01 0.00 0.02 -0.01 28 6 0.02 -0.08 0.02 -0.01 0.02 0.00 -0.02 0.06 -0.03 29 6 -0.02 0.00 -0.04 -0.01 -0.02 -0.01 0.03 -0.09 0.03 30 6 -0.01 0.05 -0.02 0.00 -0.02 0.00 -0.01 0.03 -0.01 31 6 -0.02 -0.03 0.05 -0.03 0.02 0.02 -0.02 0.06 -0.02 32 6 0.01 -0.03 0.04 0.00 0.01 0.03 0.03 -0.09 0.04 33 1 -0.07 0.15 -0.03 -0.03 0.00 0.05 -0.13 0.49 -0.20 34 1 -0.13 0.20 -0.07 -0.03 -0.10 0.05 0.09 -0.32 0.13 35 1 0.10 -0.32 0.11 -0.02 0.07 -0.06 0.06 -0.20 0.07 36 1 -0.02 -0.08 0.00 -0.02 0.03 -0.03 -0.16 0.50 -0.20 37 1 -0.13 0.36 -0.16 0.05 -0.09 0.05 0.11 -0.39 0.13 38 1 -0.02 0.01 -0.10 0.11 0.04 -0.08 0.00 0.00 -0.01 39 1 -0.19 0.11 0.29 0.35 0.13 0.06 -0.05 0.00 0.03 43 44 45 A A A Frequencies -- 997.3854 1015.7951 1018.3265 Red. masses -- 1.2593 2.3830 5.8383 Frc consts -- 0.7381 1.4487 3.5670 IR Inten -- 0.7624 16.1674 2.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.07 -0.05 0.08 0.01 0.01 -0.02 2 6 0.00 0.01 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 3 6 -0.01 0.00 0.01 -0.08 -0.01 -0.10 0.01 0.00 0.02 4 6 0.00 0.00 0.00 0.14 -0.02 0.11 -0.02 0.00 -0.03 5 7 0.00 0.00 -0.01 0.07 0.02 0.00 -0.01 0.00 0.00 6 6 -0.01 -0.01 0.01 0.14 0.01 -0.10 -0.02 0.00 0.03 7 1 -0.03 -0.03 0.01 0.31 0.29 -0.08 -0.09 -0.10 0.03 8 1 0.00 -0.01 -0.01 -0.05 0.01 0.13 0.05 0.01 -0.05 9 6 0.01 0.00 0.00 -0.11 -0.02 -0.01 0.02 0.00 0.00 10 1 -0.02 -0.01 0.00 -0.09 0.01 0.00 0.01 0.00 0.00 11 1 0.02 0.00 0.01 -0.06 0.01 0.01 0.02 0.00 0.00 12 1 0.01 0.00 0.01 -0.13 0.00 0.01 0.02 0.00 0.00 13 1 0.00 0.00 -0.01 -0.04 0.07 -0.07 0.02 -0.01 0.01 14 1 0.01 0.00 -0.01 0.31 0.20 0.18 -0.06 -0.04 -0.04 15 1 0.00 0.01 -0.02 -0.31 0.00 0.00 0.06 0.00 -0.01 16 1 0.00 -0.03 0.02 -0.20 0.18 -0.21 0.01 -0.03 0.02 17 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 26 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 -0.04 -0.02 0.01 0.04 0.02 0.00 28 6 -0.01 0.03 0.00 -0.03 0.01 0.03 -0.20 0.06 0.32 29 6 0.02 -0.06 0.02 0.02 0.01 0.04 -0.03 -0.04 -0.10 30 6 -0.01 0.07 -0.03 0.04 0.02 0.00 0.32 0.10 0.01 31 6 0.02 -0.08 0.03 0.02 -0.01 -0.03 -0.05 0.03 0.09 32 6 -0.02 0.05 -0.03 -0.02 -0.01 -0.04 -0.12 -0.18 -0.32 33 1 0.10 -0.37 0.15 -0.01 -0.07 -0.01 -0.08 -0.07 -0.41 34 1 -0.15 0.50 -0.19 0.01 0.03 -0.05 0.04 -0.01 0.14 35 1 0.15 -0.44 0.18 0.06 -0.01 0.01 0.32 0.14 -0.01 36 1 -0.12 0.38 -0.15 0.01 0.06 0.02 0.04 -0.06 -0.10 37 1 0.06 -0.21 0.09 -0.03 -0.07 0.05 -0.11 0.15 0.38 38 1 0.03 0.00 0.00 -0.31 0.00 -0.03 0.07 0.00 -0.01 39 1 0.03 -0.01 -0.03 -0.22 0.10 0.27 0.04 -0.02 -0.05 46 47 48 A A A Frequencies -- 1043.5104 1053.9660 1062.1043 Red. masses -- 3.0362 1.7315 2.7168 Frc consts -- 1.9480 1.1332 1.8057 IR Inten -- 13.6946 14.1301 9.2290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.03 0.00 0.08 0.04 0.09 0.01 0.01 2 6 0.03 0.01 0.01 -0.01 0.01 -0.04 -0.02 0.04 0.02 3 6 -0.05 -0.02 0.01 0.04 -0.10 0.00 0.09 0.03 -0.01 4 6 0.02 0.04 -0.01 -0.06 0.11 0.04 -0.06 -0.04 0.05 5 7 0.01 0.03 -0.02 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 6 6 0.02 -0.08 0.02 0.03 -0.10 -0.03 -0.06 0.00 -0.05 7 1 0.13 0.10 0.03 0.11 0.30 -0.09 -0.10 0.06 -0.08 8 1 -0.04 -0.09 0.19 -0.13 -0.12 0.29 -0.18 0.02 -0.06 9 6 -0.01 0.01 -0.02 0.01 0.00 -0.03 0.02 0.01 0.00 10 1 -0.14 -0.04 0.01 -0.11 -0.02 0.02 0.01 -0.01 -0.01 11 1 0.06 -0.02 0.02 0.14 0.02 0.03 0.02 -0.01 0.01 12 1 0.04 -0.01 0.05 -0.01 -0.01 0.05 0.05 -0.01 0.00 13 1 0.12 0.00 0.07 0.08 -0.02 0.36 -0.21 0.00 -0.02 14 1 0.04 -0.07 -0.11 -0.18 -0.24 -0.18 -0.07 0.07 0.16 15 1 -0.01 -0.02 0.02 0.18 -0.17 0.34 0.02 0.04 -0.02 16 1 -0.15 0.01 -0.04 0.01 0.18 -0.08 0.19 0.02 0.04 17 6 0.01 -0.11 0.04 0.01 0.01 -0.01 0.02 -0.02 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 19 8 0.00 -0.13 -0.03 -0.01 0.05 0.00 0.00 -0.03 0.00 20 6 -0.18 0.22 0.06 0.04 -0.06 -0.02 -0.03 0.04 0.01 21 6 0.16 -0.06 -0.04 -0.04 0.01 0.01 0.03 -0.01 -0.01 22 1 0.20 0.02 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 23 1 0.34 -0.03 -0.07 -0.07 0.01 0.01 0.04 0.00 0.00 24 1 0.15 0.03 -0.06 -0.04 0.00 0.02 0.03 0.00 -0.01 25 1 -0.27 0.29 0.10 0.06 -0.06 -0.03 -0.05 0.05 0.02 26 1 -0.27 0.25 0.06 0.06 -0.05 -0.01 -0.04 0.02 0.00 27 6 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.03 -0.03 29 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.02 0.07 0.17 30 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.14 0.05 0.01 31 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.06 -0.05 -0.19 32 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.06 -0.02 0.02 33 1 0.00 -0.04 0.03 -0.01 -0.02 0.02 -0.29 0.00 0.11 34 1 -0.01 0.02 0.01 -0.03 -0.02 -0.03 -0.18 -0.20 -0.34 35 1 -0.01 0.00 0.01 0.02 -0.01 -0.03 0.15 0.06 0.05 36 1 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.29 0.04 0.34 37 1 0.01 0.00 0.00 -0.03 -0.02 0.00 -0.21 -0.12 -0.12 38 1 -0.09 0.00 0.31 -0.16 0.03 0.33 0.03 0.02 -0.03 39 1 -0.01 -0.14 -0.18 0.08 -0.11 -0.13 0.23 0.05 -0.04 49 50 51 A A A Frequencies -- 1074.0255 1095.3611 1113.7874 Red. masses -- 2.1195 1.7923 1.7725 Frc consts -- 1.4405 1.2670 1.2955 IR Inten -- 18.8259 9.1479 3.2144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 -0.07 -0.04 -0.04 -0.02 -0.01 0.03 2 6 0.13 -0.05 -0.02 0.00 -0.01 0.05 -0.01 0.00 -0.07 3 6 -0.10 -0.01 0.03 0.06 0.04 -0.02 0.04 0.03 0.04 4 6 0.05 0.04 -0.09 -0.08 -0.03 0.08 -0.04 -0.04 0.02 5 7 -0.01 0.02 0.01 0.00 0.02 -0.08 0.01 0.00 -0.02 6 6 0.04 0.00 0.10 0.08 -0.01 0.10 0.02 0.01 0.01 7 1 0.06 -0.19 0.17 0.14 -0.16 0.17 0.01 0.00 0.00 8 1 0.27 -0.01 0.02 0.26 0.00 0.00 0.04 0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.02 -0.12 -0.01 0.01 -0.01 10 1 0.00 0.01 0.01 -0.51 -0.06 0.10 -0.08 -0.03 -0.01 11 1 0.00 0.01 -0.01 0.52 0.01 0.12 0.01 -0.03 0.01 12 1 -0.01 0.01 0.00 -0.01 -0.05 0.22 0.07 -0.01 0.01 13 1 0.25 0.00 -0.04 -0.23 0.01 0.00 -0.09 -0.01 -0.07 14 1 0.09 -0.09 -0.23 -0.15 0.06 0.20 -0.02 0.05 0.08 15 1 0.01 -0.01 -0.05 0.03 0.05 -0.03 0.11 0.03 -0.04 16 1 -0.31 -0.07 -0.05 0.12 0.01 0.01 0.06 -0.09 0.07 17 6 -0.04 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 18 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 19 8 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 20 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 -0.02 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 25 1 0.03 -0.05 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 26 1 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 27 6 0.07 0.03 -0.01 -0.01 0.02 0.02 0.00 -0.03 -0.06 28 6 -0.03 -0.03 -0.03 0.02 0.00 -0.02 -0.11 -0.02 0.05 29 6 -0.02 0.02 0.06 -0.01 -0.01 -0.01 0.05 0.04 0.06 30 6 0.09 0.03 -0.01 -0.01 0.00 0.02 0.01 -0.03 -0.08 31 6 -0.02 -0.03 -0.05 0.01 0.00 -0.01 -0.06 0.00 0.06 32 6 -0.03 0.01 0.05 -0.01 -0.01 -0.01 0.09 0.05 0.04 33 1 -0.23 -0.01 0.16 -0.04 0.01 -0.01 0.41 0.06 -0.10 34 1 -0.24 -0.15 -0.19 0.05 0.02 0.02 -0.23 -0.08 -0.04 35 1 0.10 0.01 -0.04 -0.02 0.03 0.10 0.06 -0.20 -0.57 36 1 -0.23 -0.01 0.19 -0.04 -0.01 0.00 0.26 0.06 -0.04 37 1 -0.25 -0.09 -0.18 0.04 0.03 -0.01 -0.37 -0.15 -0.10 38 1 -0.01 -0.03 0.06 0.00 -0.04 -0.07 -0.09 0.00 0.01 39 1 -0.32 -0.09 0.03 -0.14 -0.02 0.02 -0.04 0.00 0.05 52 53 54 A A A Frequencies -- 1127.9808 1132.1772 1158.5923 Red. masses -- 1.8115 1.8455 3.0033 Frc consts -- 1.3580 1.3937 2.3753 IR Inten -- 1.9274 61.5332 56.4807 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 0.00 -0.05 0.00 0.10 0.07 -0.08 2 6 0.02 -0.08 0.01 -0.02 0.07 0.01 0.05 -0.05 0.23 3 6 0.00 0.06 0.01 0.00 -0.05 -0.01 -0.08 0.01 -0.10 4 6 0.00 -0.06 0.00 0.01 0.05 -0.01 0.09 0.04 -0.03 5 7 0.04 -0.01 0.00 -0.04 0.01 0.00 -0.09 0.01 0.06 6 6 -0.03 -0.05 -0.03 0.01 0.04 0.02 -0.09 -0.05 -0.01 7 1 -0.01 0.10 -0.06 0.03 -0.08 0.06 0.25 -0.05 0.17 8 1 -0.01 -0.09 0.15 -0.02 0.07 -0.14 -0.19 -0.05 0.01 9 6 -0.04 0.07 0.01 0.04 -0.07 -0.01 0.07 -0.02 -0.04 10 1 -0.23 -0.16 -0.08 0.21 0.16 0.08 -0.04 0.06 0.08 11 1 -0.20 -0.18 0.01 0.20 0.17 0.00 0.31 0.07 0.05 12 1 0.40 -0.04 0.00 -0.38 0.04 0.00 -0.13 0.00 0.11 13 1 0.02 -0.01 -0.18 -0.02 0.01 0.15 0.03 0.03 0.06 14 1 -0.02 0.07 0.12 0.02 -0.06 -0.10 0.04 0.00 -0.02 15 1 0.09 0.06 -0.09 -0.11 -0.04 0.05 -0.41 0.06 -0.12 16 1 -0.12 -0.08 -0.01 0.11 0.06 0.01 0.10 0.07 -0.03 17 6 0.01 -0.04 0.02 0.00 0.02 -0.02 0.02 -0.08 0.03 18 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 19 8 -0.03 0.01 -0.01 -0.02 -0.07 0.01 -0.01 0.09 -0.02 20 6 0.13 0.05 -0.03 0.12 0.11 0.00 0.01 -0.05 -0.02 21 6 -0.09 -0.09 0.02 -0.09 -0.10 0.00 0.00 0.01 0.00 22 1 -0.24 0.22 0.11 -0.18 0.23 0.13 -0.01 -0.02 -0.02 23 1 0.33 -0.02 -0.09 0.39 -0.03 -0.08 -0.05 0.00 0.01 24 1 -0.27 0.22 0.03 -0.30 0.24 0.04 0.02 -0.03 0.00 25 1 0.09 0.10 -0.01 0.08 0.19 0.01 0.00 -0.03 -0.02 26 1 0.07 0.13 -0.01 0.06 0.04 -0.04 0.00 0.05 0.02 27 6 -0.02 0.01 -0.01 0.02 -0.01 0.00 -0.11 -0.02 0.00 28 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.05 -0.02 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.04 30 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.03 31 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 32 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.04 0.01 -0.01 33 1 -0.02 0.00 0.00 0.05 0.00 -0.01 0.30 0.05 -0.15 34 1 0.03 0.01 0.01 -0.05 -0.02 -0.02 0.02 0.01 0.01 35 1 -0.01 0.01 0.02 0.01 -0.02 -0.06 0.02 -0.09 -0.24 36 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.16 0.04 -0.02 37 1 0.04 0.06 0.02 -0.07 -0.07 -0.03 -0.10 0.01 -0.02 38 1 0.15 0.02 0.13 -0.11 -0.02 -0.09 0.25 0.01 0.11 39 1 -0.10 -0.10 -0.06 0.10 0.08 0.03 -0.14 -0.10 -0.07 55 56 57 A A A Frequencies -- 1174.4326 1182.2189 1194.9637 Red. masses -- 2.6764 1.9469 1.0973 Frc consts -- 2.1750 1.6032 0.9232 IR Inten -- 25.7101 97.8459 0.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.01 -0.06 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 0.12 -0.03 0.06 0.06 0.00 0.00 0.00 3 6 -0.06 -0.05 -0.02 -0.02 -0.07 -0.05 0.00 0.00 0.00 4 6 0.03 0.06 0.01 0.04 0.07 0.01 0.00 0.00 0.00 5 7 0.23 -0.02 0.03 -0.09 -0.09 -0.01 0.01 0.00 0.00 6 6 -0.06 0.02 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 7 1 -0.34 0.05 -0.18 0.07 -0.08 0.06 -0.01 0.00 0.00 8 1 0.09 -0.02 0.00 0.17 -0.01 0.03 0.00 0.00 -0.01 9 6 -0.15 -0.03 -0.03 0.04 0.13 0.02 0.00 0.00 0.00 10 1 -0.20 -0.01 0.02 -0.25 -0.22 -0.11 -0.01 0.00 0.00 11 1 -0.04 -0.01 0.02 -0.18 -0.25 0.02 0.00 0.00 0.00 12 1 -0.15 -0.02 0.05 0.61 -0.04 0.02 0.00 0.00 0.00 13 1 0.13 0.02 0.11 0.14 0.01 0.12 0.01 0.00 0.00 14 1 -0.45 -0.06 0.22 0.07 -0.09 -0.14 -0.01 0.00 0.00 15 1 -0.13 -0.05 0.08 -0.15 -0.07 0.11 0.00 0.00 0.00 16 1 0.23 -0.02 0.11 0.08 0.13 -0.06 0.01 0.00 0.01 17 6 0.00 0.04 -0.02 -0.02 0.09 -0.05 0.00 0.00 0.00 18 8 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.01 -0.05 0.01 0.00 0.00 0.00 20 6 0.00 -0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.00 21 6 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 22 1 0.06 -0.01 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.03 0.01 0.00 0.05 0.00 0.00 0.00 24 1 -0.03 -0.01 0.02 -0.07 0.00 0.04 0.00 0.00 0.00 25 1 0.02 0.04 -0.01 0.04 0.09 -0.02 0.00 -0.01 0.00 26 1 -0.01 -0.09 -0.02 -0.02 -0.18 -0.04 0.00 0.01 0.00 27 6 0.12 0.03 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 28 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 29 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 30 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.05 31 6 -0.04 0.00 0.02 -0.01 0.00 0.00 -0.04 -0.02 -0.02 32 6 0.03 0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 33 1 0.01 0.03 0.02 0.07 0.01 -0.03 0.18 0.01 -0.09 34 1 -0.17 -0.08 -0.05 -0.04 -0.02 -0.02 -0.40 -0.21 -0.23 35 1 0.03 -0.03 -0.11 0.01 -0.01 -0.04 -0.07 0.21 0.60 36 1 -0.15 -0.03 0.05 -0.02 0.00 0.01 0.45 0.05 -0.23 37 1 -0.16 -0.07 -0.11 -0.04 -0.03 -0.02 -0.13 -0.07 -0.08 38 1 0.26 0.00 -0.15 0.08 -0.01 -0.21 -0.01 0.00 0.00 39 1 0.07 -0.05 -0.15 -0.04 0.07 0.11 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1207.8947 1218.8616 1220.4508 Red. masses -- 1.8325 1.2854 3.0730 Frc consts -- 1.5753 1.1252 2.6969 IR Inten -- 0.7447 61.5408 5.3270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.02 0.00 0.00 0.04 0.06 0.04 2 6 0.05 -0.03 -0.01 0.04 -0.02 -0.01 -0.20 -0.11 -0.01 3 6 0.00 0.02 0.01 0.02 0.02 0.01 0.01 0.06 -0.03 4 6 -0.02 -0.02 -0.01 -0.01 0.02 0.01 0.03 -0.06 0.01 5 7 0.02 0.03 0.00 0.01 0.03 -0.01 -0.11 0.04 0.04 6 6 -0.01 -0.03 0.00 -0.01 -0.06 0.00 0.00 -0.06 -0.07 7 1 -0.05 0.04 -0.04 -0.25 0.13 -0.18 0.29 0.12 0.04 8 1 0.02 -0.04 0.07 0.28 -0.14 0.32 -0.15 -0.07 0.12 9 6 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.07 -0.01 -0.02 10 1 0.07 0.05 0.02 0.09 0.03 0.00 0.04 0.05 0.04 11 1 0.02 0.06 -0.01 -0.02 0.05 -0.01 0.19 0.05 0.02 12 1 -0.13 0.01 -0.01 -0.07 0.01 -0.02 -0.05 0.00 0.05 13 1 -0.04 -0.01 -0.03 -0.28 -0.01 0.24 -0.12 0.00 -0.09 14 1 0.03 0.01 -0.01 0.25 -0.03 -0.21 0.18 0.10 0.06 15 1 0.09 0.01 -0.01 -0.17 0.07 -0.14 0.02 0.06 -0.07 16 1 -0.11 -0.02 -0.03 0.02 -0.02 0.02 0.10 -0.06 0.04 17 6 -0.01 0.06 -0.02 -0.02 0.07 -0.04 0.03 0.04 -0.01 18 8 0.01 0.00 0.04 0.00 -0.01 0.00 -0.01 0.00 0.01 19 8 -0.01 -0.01 -0.07 0.01 -0.04 0.04 0.00 0.00 -0.01 20 6 0.03 -0.03 0.17 -0.02 0.02 -0.03 0.00 -0.01 0.04 21 6 -0.02 0.02 -0.12 0.01 0.00 0.03 0.00 0.01 -0.03 22 1 0.43 -0.02 0.00 -0.08 0.00 0.00 0.10 -0.01 -0.01 23 1 0.02 -0.01 0.25 0.00 0.00 -0.06 -0.01 0.00 0.06 24 1 -0.34 -0.03 0.19 0.08 0.01 -0.05 -0.06 -0.02 0.04 25 1 0.21 0.36 -0.14 -0.04 -0.10 0.04 0.05 0.05 -0.03 26 1 -0.24 -0.41 -0.09 0.08 0.01 0.00 -0.05 -0.09 -0.01 27 6 -0.07 -0.01 0.00 -0.05 -0.01 0.00 0.23 0.07 -0.03 28 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.06 0.03 0.02 29 6 0.02 0.01 0.01 0.00 0.00 0.02 -0.08 -0.04 -0.02 30 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 31 6 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.07 -0.01 0.04 32 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.04 0.01 0.01 33 1 0.04 0.00 -0.03 0.20 0.02 -0.11 -0.03 0.03 0.04 34 1 0.06 0.03 0.01 -0.10 -0.06 -0.07 -0.44 -0.21 -0.18 35 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.03 0.05 36 1 0.08 0.02 -0.02 -0.11 -0.01 0.07 -0.39 -0.07 0.13 37 1 0.05 0.05 0.03 0.17 0.11 0.10 0.03 0.04 0.00 38 1 0.09 0.01 0.01 0.35 0.00 -0.17 0.17 0.04 0.03 39 1 -0.07 -0.04 -0.01 -0.17 -0.04 0.05 -0.08 -0.05 0.03 61 62 63 A A A Frequencies -- 1228.8489 1238.7511 1255.7976 Red. masses -- 1.1987 2.1330 2.0020 Frc consts -- 1.0665 1.9284 1.8601 IR Inten -- 0.9643 148.6148 57.8064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 0.05 0.03 -0.02 0.02 -0.03 2 6 0.04 0.02 -0.02 0.03 -0.01 -0.07 0.00 -0.06 0.16 3 6 -0.02 -0.02 0.01 -0.04 -0.02 0.02 0.01 0.02 -0.05 4 6 0.00 0.00 -0.01 0.03 -0.03 -0.06 -0.03 -0.05 0.04 5 7 0.02 -0.01 0.01 0.01 0.01 0.10 -0.01 0.05 -0.08 6 6 0.00 0.03 0.01 -0.06 -0.02 -0.05 0.02 -0.02 0.03 7 1 0.10 -0.07 0.09 0.26 -0.01 0.12 0.05 -0.02 0.04 8 1 -0.12 0.07 -0.15 -0.18 -0.01 -0.01 -0.07 0.02 -0.08 9 6 -0.01 0.01 -0.01 0.00 -0.01 -0.06 0.01 -0.02 0.05 10 1 -0.06 -0.01 0.00 -0.16 0.04 0.07 0.22 0.03 -0.03 11 1 0.01 -0.02 0.01 0.24 0.02 0.04 -0.15 0.05 -0.05 12 1 0.01 -0.01 0.02 -0.08 -0.02 0.14 -0.04 0.03 -0.13 13 1 0.18 0.00 -0.12 0.21 -0.01 -0.19 0.12 0.00 -0.26 14 1 -0.16 0.00 0.09 -0.24 0.01 0.15 0.03 0.06 0.09 15 1 0.10 -0.05 0.09 0.20 -0.07 0.09 0.34 -0.06 0.19 16 1 -0.01 -0.01 0.01 0.09 -0.07 0.09 -0.46 0.13 -0.29 17 6 -0.01 -0.01 0.00 -0.03 0.16 -0.08 -0.02 0.14 -0.07 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.01 19 8 0.00 0.00 0.00 0.02 -0.08 0.06 0.02 -0.04 0.04 20 6 0.00 0.00 0.00 -0.02 0.04 -0.02 -0.02 0.02 -0.02 21 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.03 22 1 0.00 0.00 0.00 -0.07 0.01 0.01 -0.07 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 -0.05 24 1 0.00 0.00 0.00 0.09 0.01 -0.06 0.08 0.01 -0.05 25 1 0.00 0.00 0.00 -0.04 -0.12 0.05 -0.04 -0.09 0.04 26 1 0.00 0.00 0.00 0.12 -0.11 -0.03 0.12 -0.11 -0.03 27 6 -0.05 -0.02 0.00 -0.04 -0.03 -0.03 -0.01 0.03 0.03 28 6 0.04 0.02 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.02 29 6 -0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 0.00 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 6 -0.02 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.00 32 6 0.04 0.00 -0.03 -0.04 -0.01 0.02 0.02 0.00 -0.01 33 1 0.42 0.02 -0.22 -0.17 -0.01 0.08 0.10 0.00 -0.05 34 1 -0.28 -0.15 -0.18 0.15 0.07 0.07 -0.01 0.00 0.00 35 1 -0.01 -0.01 -0.01 0.00 0.02 0.06 0.00 -0.02 -0.06 36 1 -0.35 -0.03 0.19 0.18 0.03 -0.08 -0.01 0.00 0.00 37 1 0.41 0.20 0.25 -0.01 0.02 0.00 -0.08 -0.03 -0.06 38 1 -0.13 -0.01 0.07 0.19 0.04 -0.01 0.00 0.00 0.06 39 1 0.00 0.03 0.03 -0.40 -0.04 0.21 0.30 -0.05 -0.26 64 65 66 A A A Frequencies -- 1325.6112 1331.4331 1343.0387 Red. masses -- 1.6790 1.9458 1.2167 Frc consts -- 1.7383 2.0323 1.2931 IR Inten -- 45.4360 33.4122 11.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.03 -0.01 0.02 -0.02 -0.01 0.00 2 6 -0.02 0.11 0.00 0.01 -0.06 0.02 0.02 -0.01 0.01 3 6 -0.01 -0.03 -0.01 0.01 0.03 0.03 -0.01 0.00 -0.01 4 6 0.00 -0.05 -0.01 0.00 -0.02 -0.10 0.01 -0.01 0.00 5 7 -0.06 0.07 0.06 0.02 -0.06 0.17 -0.03 0.02 0.01 6 6 0.00 -0.02 -0.05 0.00 0.08 -0.07 0.01 0.00 -0.01 7 1 -0.21 0.14 -0.20 -0.09 0.06 -0.11 -0.10 0.05 -0.08 8 1 0.35 -0.12 0.32 0.03 0.05 -0.01 0.13 -0.03 0.09 9 6 0.03 -0.01 -0.02 -0.01 0.02 -0.09 0.01 0.00 0.00 10 1 0.00 0.06 0.05 -0.27 0.01 0.07 0.01 0.01 0.01 11 1 0.13 0.05 0.01 0.24 -0.08 0.06 0.02 0.01 0.00 12 1 0.00 -0.01 0.06 0.00 -0.06 0.25 0.01 0.00 0.01 13 1 0.31 0.00 -0.29 -0.26 -0.05 0.17 0.08 0.01 -0.07 14 1 -0.10 0.06 0.15 0.22 -0.03 -0.25 -0.07 0.02 0.08 15 1 0.31 -0.10 0.19 0.11 0.04 -0.07 -0.04 0.00 -0.01 16 1 -0.13 0.09 -0.10 -0.32 0.03 -0.13 0.08 -0.02 0.04 17 6 0.00 -0.07 0.04 0.00 0.03 -0.01 0.00 -0.01 0.01 18 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.05 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.06 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.19 0.00 0.00 23 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.07 24 1 -0.02 0.00 0.02 0.02 0.00 -0.01 0.16 -0.01 -0.07 25 1 0.00 0.04 -0.01 -0.02 0.01 0.01 -0.37 0.53 0.11 26 1 -0.06 0.12 0.03 0.04 -0.07 -0.02 0.37 -0.47 -0.10 27 6 0.00 0.02 0.08 -0.01 0.03 0.05 0.00 -0.02 -0.05 28 6 -0.03 -0.02 -0.03 -0.02 -0.01 -0.02 0.02 0.01 0.02 29 6 0.03 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.00 0.02 30 6 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.02 31 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 0.03 0.01 0.01 32 6 0.04 0.00 -0.03 0.03 0.00 -0.02 -0.03 0.00 0.02 33 1 0.08 -0.01 -0.04 0.06 0.00 -0.03 -0.03 0.00 0.02 34 1 0.05 0.03 0.03 0.03 0.02 0.02 -0.04 -0.02 -0.02 35 1 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 36 1 -0.07 -0.01 0.03 -0.07 -0.01 0.03 0.06 0.01 -0.02 37 1 -0.08 -0.06 -0.06 -0.03 -0.03 -0.03 0.04 0.02 0.03 38 1 0.22 -0.02 -0.21 -0.27 0.00 0.06 -0.08 -0.01 0.01 39 1 -0.04 0.06 0.11 0.43 -0.01 -0.22 0.12 0.00 -0.06 67 68 69 A A A Frequencies -- 1345.1148 1351.6776 1366.9020 Red. masses -- 1.7821 1.8973 1.3701 Frc consts -- 1.8998 2.0424 1.5083 IR Inten -- 6.7569 5.3295 2.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 -0.05 0.03 0.04 -0.08 0.00 0.05 2 6 -0.05 0.03 -0.04 0.05 -0.10 -0.08 0.00 0.02 0.00 3 6 0.02 0.00 0.01 -0.03 -0.01 0.01 0.07 -0.03 0.05 4 6 -0.03 0.01 0.00 0.04 0.02 0.02 0.00 0.02 -0.03 5 7 0.06 -0.03 -0.03 -0.06 0.02 -0.03 0.00 0.00 -0.01 6 6 -0.02 -0.02 0.03 0.04 -0.01 -0.01 -0.01 -0.01 -0.03 7 1 0.20 -0.12 0.17 -0.05 0.07 -0.07 0.28 -0.02 0.12 8 1 -0.29 0.04 -0.18 0.00 0.00 0.04 -0.06 0.00 -0.01 9 6 -0.02 0.00 0.01 0.02 0.00 0.02 0.00 0.00 0.00 10 1 0.01 -0.03 -0.02 0.05 0.00 -0.01 0.00 0.00 0.00 11 1 -0.06 -0.01 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 12 1 -0.03 0.01 -0.04 0.03 0.01 -0.04 0.00 0.00 -0.01 13 1 -0.14 -0.01 0.12 0.19 0.04 -0.10 0.05 0.00 0.00 14 1 0.16 -0.03 -0.16 -0.29 0.02 0.23 -0.24 -0.03 0.09 15 1 0.09 -0.01 0.04 -0.42 0.07 -0.18 -0.31 0.05 -0.16 16 1 -0.12 0.04 -0.06 0.40 -0.17 0.25 -0.27 0.06 -0.13 17 6 0.01 -0.02 0.02 -0.01 0.04 -0.02 0.00 -0.01 0.01 18 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.11 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 23 1 -0.02 0.00 -0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 24 1 0.09 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.01 25 1 -0.22 0.33 0.06 0.03 -0.06 0.00 -0.02 0.04 0.00 26 1 0.21 -0.26 -0.05 0.02 -0.06 -0.02 -0.01 0.03 0.01 27 6 0.01 0.05 0.13 -0.01 0.05 0.12 0.00 -0.01 -0.04 28 6 -0.05 -0.03 -0.04 -0.04 -0.03 -0.04 -0.05 -0.02 -0.02 29 6 0.07 0.00 -0.05 0.07 0.01 -0.05 0.01 0.00 0.01 30 6 -0.01 0.02 0.06 -0.01 0.02 0.06 -0.01 0.02 0.05 31 6 -0.07 -0.04 -0.04 -0.06 -0.04 -0.04 -0.01 0.00 0.00 32 6 0.07 0.00 -0.04 0.04 0.00 -0.03 0.05 0.01 -0.02 33 1 0.07 0.00 -0.04 0.09 0.02 -0.06 -0.29 -0.03 0.16 34 1 0.09 0.06 0.06 0.16 0.09 0.09 -0.14 -0.07 -0.07 35 1 0.00 -0.02 -0.04 0.00 0.01 0.01 0.02 -0.06 -0.17 36 1 -0.15 -0.02 0.06 -0.16 -0.02 0.08 0.17 0.02 -0.08 37 1 -0.10 -0.05 -0.08 -0.10 -0.06 -0.08 0.26 0.14 0.16 38 1 0.20 0.02 -0.04 -0.13 0.02 0.10 0.39 0.02 -0.20 39 1 -0.38 0.00 0.21 0.26 -0.05 -0.18 0.23 0.03 -0.09 70 71 72 A A A Frequencies -- 1381.1045 1399.7551 1404.0378 Red. masses -- 1.4627 1.3562 1.4308 Frc consts -- 1.6438 1.5656 1.6618 IR Inten -- 1.6631 3.2462 0.2863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.05 -0.02 0.00 -0.11 0.00 0.06 2 6 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.06 0.02 -0.01 3 6 -0.07 0.02 -0.05 -0.02 0.01 0.02 -0.11 0.03 -0.04 4 6 0.00 -0.01 0.02 0.10 0.00 -0.04 0.02 -0.01 0.02 5 7 -0.01 0.00 0.00 0.00 0.01 -0.05 0.01 -0.02 -0.01 6 6 0.02 0.01 0.02 -0.10 0.02 -0.03 0.00 0.00 -0.03 7 1 -0.21 0.02 -0.10 0.27 -0.09 0.19 0.27 -0.03 0.12 8 1 0.02 0.01 -0.01 0.46 -0.10 0.22 -0.10 0.01 -0.04 9 6 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.07 -0.02 -0.02 0.03 -0.02 -0.03 11 1 0.00 -0.01 0.00 -0.07 0.04 -0.02 0.00 -0.02 0.02 12 1 0.01 0.00 0.01 0.00 0.02 -0.08 0.01 0.00 -0.02 13 1 -0.03 0.00 0.00 -0.47 0.01 0.22 -0.21 0.00 0.11 14 1 0.19 0.03 -0.06 -0.33 -0.03 0.22 0.17 0.02 -0.05 15 1 0.24 -0.04 0.12 0.16 -0.02 0.07 0.44 -0.07 0.16 16 1 0.28 -0.04 0.13 -0.12 -0.03 -0.01 0.36 -0.04 0.19 17 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 25 1 0.02 -0.03 0.00 0.00 0.00 0.00 -0.05 0.08 0.01 26 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.05 0.09 0.02 27 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 28 6 -0.08 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 30 6 -0.01 0.03 0.09 0.00 0.00 0.01 0.01 0.00 -0.01 31 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 32 6 0.09 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 33 1 -0.41 -0.02 0.22 -0.01 0.00 0.01 0.03 0.01 -0.02 34 1 -0.17 -0.09 -0.09 0.01 0.00 0.00 0.03 0.01 0.02 35 1 0.03 -0.09 -0.25 0.00 0.00 0.00 0.00 0.01 0.03 36 1 0.18 0.02 -0.09 -0.03 0.00 0.01 0.00 0.00 0.00 37 1 0.36 0.19 0.23 0.02 0.00 0.02 -0.05 -0.02 -0.03 38 1 -0.24 -0.02 0.14 -0.26 -0.01 0.10 0.42 0.02 -0.17 39 1 -0.10 0.01 0.04 0.03 0.03 0.05 0.34 0.03 -0.15 73 74 75 A A A Frequencies -- 1419.1160 1435.0371 1443.3297 Red. masses -- 1.2796 1.4640 1.3081 Frc consts -- 1.5183 1.7763 1.6055 IR Inten -- 2.5288 39.4383 11.0969 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 3 6 0.01 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.11 -0.01 -0.05 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.12 -0.03 0.04 0.00 0.00 0.00 7 1 -0.04 0.01 -0.01 -0.36 0.06 -0.23 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 -0.40 0.07 -0.13 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.06 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.22 -0.10 0.05 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.22 -0.08 -0.09 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.19 0.06 0.02 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 -0.40 0.02 0.12 0.00 0.00 0.00 14 1 -0.02 0.00 0.00 -0.35 -0.06 0.20 0.00 0.00 0.00 15 1 -0.06 0.01 -0.01 0.14 -0.02 0.04 -0.01 0.00 0.00 16 1 -0.02 -0.02 -0.01 -0.14 0.01 -0.04 0.00 -0.01 0.00 17 6 -0.01 0.06 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.03 0.01 20 6 0.07 -0.06 -0.02 0.00 0.00 0.00 0.07 -0.06 -0.02 21 6 0.09 0.01 -0.02 0.00 0.00 0.00 -0.11 0.06 0.03 22 1 -0.31 0.09 -0.09 0.00 0.00 0.00 0.36 -0.29 -0.01 23 1 -0.41 -0.04 0.09 0.00 0.00 0.00 0.43 0.11 -0.08 24 1 -0.24 0.07 0.23 0.00 0.00 0.00 0.32 -0.30 -0.18 25 1 -0.31 0.39 0.13 0.00 0.00 0.00 -0.21 0.33 0.08 26 1 -0.33 0.41 0.09 0.00 0.01 0.00 -0.21 0.34 0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 6 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 0.01 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 37 1 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 38 1 -0.10 0.01 0.02 0.15 0.00 -0.05 -0.03 0.01 -0.01 39 1 -0.04 -0.03 0.00 -0.13 -0.01 0.03 -0.01 -0.02 -0.01 76 77 78 A A A Frequencies -- 1484.2118 1493.8016 1495.8765 Red. masses -- 1.2043 2.1068 1.1244 Frc consts -- 1.5631 2.7699 1.4824 IR Inten -- 0.0818 8.0228 1.9835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.01 0.02 0.02 0.01 0.02 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.02 3 6 0.00 0.00 0.01 -0.02 -0.02 0.02 -0.03 -0.05 0.04 4 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.15 -0.09 -0.05 0.04 -0.01 0.03 -0.02 -0.03 0.00 8 1 -0.18 0.01 0.05 0.01 -0.01 0.01 -0.02 0.00 0.01 9 6 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 10 1 0.49 0.11 -0.24 -0.03 -0.02 0.01 0.01 -0.02 -0.02 11 1 0.50 0.01 0.27 -0.03 0.02 -0.02 0.02 0.02 0.01 12 1 0.43 -0.12 -0.03 -0.03 0.01 -0.02 0.01 0.01 -0.05 13 1 -0.18 0.04 -0.06 0.03 -0.01 0.02 0.03 -0.01 0.03 14 1 -0.15 -0.12 -0.01 0.00 0.02 0.02 -0.01 0.04 0.04 15 1 0.01 0.00 0.02 0.07 0.01 -0.20 0.26 0.03 -0.57 16 1 -0.06 -0.02 -0.01 0.08 0.18 0.01 0.14 0.60 -0.05 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.01 -0.02 0.05 0.14 0.00 -0.01 -0.03 28 6 0.00 0.00 0.00 0.10 0.01 -0.05 -0.01 0.00 0.01 29 6 -0.01 0.00 0.00 -0.13 -0.04 0.00 0.03 0.01 0.00 30 6 0.00 0.00 0.00 -0.01 0.04 0.10 0.00 -0.01 -0.02 31 6 0.01 0.00 0.00 0.13 0.04 0.01 -0.02 -0.01 0.00 32 6 0.00 0.00 0.00 -0.07 -0.04 -0.06 0.02 0.01 0.01 33 1 0.01 0.00 -0.01 0.09 -0.03 -0.16 -0.04 0.01 0.04 34 1 -0.02 -0.01 -0.01 -0.28 -0.19 -0.26 0.03 0.03 0.04 35 1 0.00 -0.01 -0.03 0.06 -0.19 -0.55 -0.02 0.03 0.10 36 1 0.02 0.00 -0.01 0.30 0.00 -0.25 -0.08 0.00 0.06 37 1 -0.01 0.00 -0.01 -0.12 -0.11 -0.19 0.01 0.02 0.03 38 1 0.02 0.00 -0.01 -0.09 0.05 -0.09 -0.14 0.08 -0.24 39 1 -0.05 -0.01 0.01 -0.03 -0.12 -0.05 -0.07 -0.25 -0.12 79 80 81 A A A Frequencies -- 1513.5434 1515.4280 1515.6513 Red. masses -- 1.0864 1.0530 1.0535 Frc consts -- 1.4664 1.4247 1.4259 IR Inten -- 9.4731 10.3557 16.8874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 -0.01 0.00 -0.01 0.01 0.01 0.02 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 5 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.01 0.11 -0.02 -0.01 -0.05 0.00 0.01 0.01 0.01 8 1 0.08 0.00 -0.08 -0.05 0.00 0.03 0.03 0.00 0.00 9 6 0.00 0.02 0.00 -0.01 -0.04 -0.01 0.01 0.03 0.01 10 1 0.10 -0.12 -0.17 -0.13 0.28 0.32 0.09 -0.21 -0.24 11 1 0.06 -0.24 0.10 -0.11 0.41 -0.17 0.08 -0.30 0.13 12 1 -0.15 0.04 0.06 0.32 -0.09 -0.04 -0.24 0.07 0.02 13 1 0.04 -0.02 0.03 -0.05 0.02 -0.05 0.04 -0.01 0.03 14 1 0.00 0.04 0.04 -0.02 -0.06 -0.03 0.02 0.04 0.02 15 1 0.08 0.02 -0.26 0.03 0.00 -0.05 -0.04 -0.01 0.12 16 1 0.05 0.25 -0.02 0.01 0.05 0.00 -0.02 -0.11 0.01 17 6 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.02 0.00 0.00 0.03 0.00 0.01 0.02 0.00 0.01 21 6 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 22 1 0.05 -0.03 0.00 0.20 -0.15 0.01 0.25 -0.20 0.00 23 1 -0.04 0.00 -0.06 -0.16 0.01 -0.34 -0.19 0.01 -0.45 24 1 0.00 0.06 -0.02 -0.05 0.33 -0.09 -0.08 0.41 -0.10 25 1 -0.09 -0.06 0.12 -0.11 -0.08 0.15 -0.05 -0.04 0.09 26 1 -0.14 -0.06 -0.08 -0.20 -0.09 -0.10 -0.13 -0.06 -0.06 27 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 34 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 37 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.22 -0.16 0.49 0.06 -0.03 0.10 -0.09 0.07 -0.21 39 1 0.11 0.48 0.24 0.03 0.10 0.05 -0.05 -0.20 -0.10 82 83 84 A A A Frequencies -- 1519.0054 1526.0438 1535.2950 Red. masses -- 1.0807 1.0773 1.0597 Frc consts -- 1.4692 1.4781 1.4717 IR Inten -- 6.7019 2.4670 9.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.04 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 7 1 0.00 -0.03 0.01 0.10 0.37 -0.02 0.00 0.02 0.00 8 1 -0.01 0.00 0.03 0.21 0.02 -0.34 0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 10 1 0.00 -0.03 -0.02 0.16 0.25 0.10 -0.01 -0.01 0.00 11 1 0.01 -0.02 0.01 -0.16 -0.24 -0.03 0.01 0.02 0.00 12 1 -0.03 0.01 -0.02 0.01 -0.10 0.42 0.01 0.00 -0.02 13 1 0.01 0.00 0.01 -0.18 0.13 -0.33 0.00 0.00 0.01 14 1 0.01 0.01 0.00 -0.09 -0.32 -0.18 0.00 0.01 0.01 15 1 -0.02 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.02 16 1 -0.01 -0.06 0.00 0.02 0.02 0.01 0.00 0.01 0.00 17 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.06 0.03 -0.02 0.00 0.00 0.00 -0.02 -0.04 0.00 21 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.01 22 1 0.00 0.29 0.13 0.01 0.02 0.01 0.32 0.47 0.33 23 1 0.02 -0.02 0.33 0.00 0.00 0.01 -0.27 -0.07 0.22 24 1 0.16 -0.12 -0.11 0.01 0.00 -0.01 0.26 0.30 -0.40 25 1 -0.31 -0.29 0.41 -0.01 -0.01 0.01 0.04 0.18 -0.14 26 1 -0.42 -0.27 -0.30 -0.01 -0.01 -0.01 0.12 0.17 0.14 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.01 -0.01 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 0.01 -0.01 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 -0.04 0.03 -0.11 -0.02 0.02 -0.08 0.01 -0.01 0.03 39 1 -0.02 -0.10 -0.05 -0.03 -0.08 -0.03 0.00 0.03 0.01 85 86 87 A A A Frequencies -- 1538.0217 1545.5226 1546.9987 Red. masses -- 1.0570 1.1077 2.0692 Frc consts -- 1.4731 1.5590 2.9177 IR Inten -- 1.7767 7.5827 16.9281 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 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 -0.01 0.00 -0.01 -0.01 -0.02 -0.06 0.00 0.00 0.00 5 7 0.00 0.01 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.02 -0.02 -0.01 -0.04 0.04 0.00 0.00 0.00 7 1 -0.05 -0.35 0.05 0.05 0.42 -0.06 0.00 -0.01 0.00 8 1 -0.16 -0.03 0.32 0.15 0.02 -0.40 -0.01 0.00 0.01 9 6 0.00 0.01 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 10 1 0.22 0.32 0.12 0.09 0.13 0.05 -0.01 -0.01 0.00 11 1 -0.24 -0.32 -0.04 0.04 0.07 0.01 0.00 0.00 0.00 12 1 0.00 -0.12 0.53 0.19 -0.07 0.05 -0.01 0.00 -0.01 13 1 0.09 -0.07 0.21 0.16 -0.18 0.46 0.00 0.00 -0.01 14 1 0.03 0.19 0.14 0.06 0.42 0.28 -0.01 -0.01 -0.01 15 1 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.02 0.00 0.02 16 1 0.01 0.01 0.00 -0.04 -0.05 -0.01 0.01 -0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 24 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 25 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 26 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.04 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.05 0.09 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 -0.09 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.07 0.10 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 -0.09 33 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.46 -0.06 0.18 34 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.38 -0.18 -0.16 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.02 0.04 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.42 -0.06 0.18 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.39 -0.18 -0.16 38 1 0.00 0.00 0.01 0.01 0.01 -0.06 0.05 -0.02 0.06 39 1 0.00 0.01 0.00 -0.04 -0.05 -0.01 0.02 0.06 0.03 88 89 90 A A A Frequencies -- 1640.2352 1661.6692 1793.8546 Red. masses -- 5.3236 5.3742 11.3326 Frc consts -- 8.4385 8.7429 21.4860 IR Inten -- 1.9018 7.5093 147.0693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 0.01 0.03 -0.01 0.00 0.00 0.01 -0.04 -0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.01 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.04 -0.02 15 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.04 -0.13 16 1 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 0.08 0.01 17 6 0.01 0.00 0.00 0.00 0.00 0.02 0.05 0.31 0.70 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.19 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.06 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 25 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.16 0.12 26 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.21 -0.11 27 6 0.02 -0.09 -0.25 0.18 0.06 0.01 -0.02 -0.01 0.00 28 6 0.08 0.09 0.17 -0.26 -0.11 -0.07 0.01 0.01 0.00 29 6 0.09 -0.05 -0.20 0.27 0.06 -0.07 -0.01 0.00 0.00 30 6 -0.05 0.12 0.35 -0.14 -0.04 0.00 0.00 0.00 0.00 31 6 -0.04 -0.09 -0.19 0.26 0.11 0.07 -0.01 -0.01 -0.01 32 6 -0.11 0.03 0.16 -0.29 -0.06 0.07 0.01 0.00 0.00 33 1 0.29 0.07 -0.04 0.33 0.00 -0.26 0.04 0.03 -0.03 34 1 0.21 0.04 -0.06 -0.23 -0.16 -0.23 0.02 0.00 0.01 35 1 0.05 -0.17 -0.48 -0.15 -0.05 -0.02 0.01 0.00 -0.01 36 1 -0.24 -0.09 -0.05 -0.27 0.00 0.21 0.01 0.00 -0.01 37 1 -0.33 -0.12 -0.06 0.25 0.17 0.23 -0.02 -0.01 -0.02 38 1 0.05 -0.01 0.00 -0.01 0.01 -0.02 -0.02 -0.02 0.00 39 1 0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 91 92 93 A A A Frequencies -- 2905.5163 2930.6117 2944.9423 Red. masses -- 1.0732 1.0637 1.0711 Frc consts -- 5.3378 5.3827 5.4730 IR Inten -- 52.4535 64.0797 106.7256 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 0.01 0.00 0.01 0.03 0.01 -0.02 -0.06 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.07 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.03 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 0.95 0.16 0.01 0.12 0.02 0.01 0.15 0.01 9 6 0.00 0.01 0.00 -0.02 -0.06 -0.01 -0.01 -0.02 -0.01 10 1 -0.01 0.02 -0.02 0.05 -0.09 0.08 0.02 -0.03 0.02 11 1 -0.01 0.01 0.03 0.05 -0.05 -0.11 0.02 -0.02 -0.04 12 1 -0.03 -0.16 -0.03 0.21 0.84 0.19 0.10 0.35 0.08 13 1 -0.01 -0.08 -0.01 -0.06 -0.37 -0.10 0.11 0.86 0.24 14 1 0.00 0.01 -0.01 -0.03 0.05 -0.04 0.04 -0.08 0.07 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 39 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3060.8402 3061.4144 3064.2987 Red. masses -- 1.0730 1.0365 1.0795 Frc consts -- 5.9226 5.7237 5.9725 IR Inten -- 11.0721 16.5720 18.2409 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 4 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.03 0.04 -0.04 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 0.02 7 1 -0.28 0.14 0.52 -0.01 0.01 0.02 0.14 -0.07 -0.26 8 1 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.09 -0.12 11 1 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.05 0.03 0.13 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.01 13 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.03 14 1 0.14 -0.18 0.21 0.00 0.00 0.00 0.33 -0.44 0.51 15 1 0.03 0.26 0.05 0.00 0.01 0.00 0.05 0.41 0.07 16 1 0.05 -0.03 -0.10 0.00 0.00 0.00 0.08 -0.06 -0.18 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.01 -0.11 -0.20 0.40 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 -0.06 0.68 0.05 0.00 0.00 0.00 24 1 0.01 0.01 0.01 -0.34 -0.19 -0.40 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 -0.05 -0.57 -0.13 0.00 -0.01 0.00 0.02 0.22 0.05 39 1 -0.12 0.17 -0.22 0.00 0.01 -0.01 0.05 -0.07 0.10 97 98 99 A A A Frequencies -- 3071.4425 3073.0331 3078.8744 Red. masses -- 1.0726 1.0733 1.0736 Frc consts -- 5.9620 5.9720 5.9963 IR Inten -- 32.6134 54.6538 57.5685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 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 0.01 0.03 -0.01 -0.02 -0.05 0.01 4 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.03 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.02 7 1 0.19 -0.10 -0.36 -0.23 0.11 0.43 -0.14 0.07 0.26 8 1 -0.01 -0.05 0.00 0.01 0.04 0.00 0.01 0.03 0.00 9 6 0.03 -0.04 -0.01 0.03 -0.04 -0.01 0.01 -0.01 0.00 10 1 -0.18 0.27 -0.33 -0.17 0.26 -0.32 -0.06 0.09 -0.11 11 1 -0.20 0.12 0.46 -0.17 0.10 0.39 -0.07 0.04 0.15 12 1 0.03 0.11 0.02 0.03 0.09 0.02 0.01 0.03 0.01 13 1 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.01 0.06 0.02 14 1 -0.10 0.13 -0.15 0.08 -0.11 0.12 -0.21 0.28 -0.33 15 1 0.01 0.05 0.01 -0.05 -0.40 -0.07 0.08 0.62 0.11 16 1 0.01 0.00 -0.01 -0.08 0.05 0.17 0.12 -0.08 -0.26 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 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 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 38 1 -0.04 -0.45 -0.10 0.02 0.28 0.06 0.02 0.30 0.07 39 1 -0.09 0.13 -0.17 0.05 -0.07 0.09 0.07 -0.09 0.12 100 101 102 A A A Frequencies -- 3094.0991 3115.9151 3124.8056 Red. masses -- 1.0589 1.1040 1.1009 Frc consts -- 5.9729 6.3150 6.3336 IR Inten -- 28.0172 31.8101 19.2766 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 -0.03 0.07 -0.05 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 7 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 1 0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.00 0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.28 -0.43 0.50 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.28 0.18 0.61 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 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 -0.02 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.01 0.12 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 24 1 0.06 0.03 0.07 0.00 0.00 0.00 -0.02 -0.01 -0.02 25 1 -0.41 -0.18 -0.49 0.00 0.00 0.00 0.01 0.00 0.01 26 1 -0.18 -0.29 0.64 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.43 -0.11 39 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.36 -0.47 0.66 103 104 105 A A A Frequencies -- 3128.1153 3132.3449 3139.2221 Red. masses -- 1.1016 1.1000 1.1039 Frc consts -- 6.3508 6.3592 6.4095 IR Inten -- 24.7826 12.8213 7.6780 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 0.03 -0.05 -0.07 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 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.06 0.41 0.06 0.00 0.00 0.00 16 1 0.00 0.00 0.01 -0.37 0.20 0.80 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.02 0.00 0.06 21 6 -0.03 -0.07 -0.04 0.00 0.00 0.00 0.00 0.04 -0.05 22 1 0.01 0.02 -0.08 0.00 0.00 0.00 -0.16 -0.27 0.57 23 1 -0.07 0.62 0.04 0.00 -0.01 0.00 0.03 -0.31 -0.04 24 1 0.44 0.22 0.50 0.00 0.00 -0.01 0.08 0.05 0.08 25 1 -0.06 -0.03 -0.06 0.00 0.00 0.00 -0.35 -0.16 -0.40 26 1 0.08 0.12 -0.26 0.00 0.00 0.00 0.10 0.15 -0.33 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 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 -0.02 -0.02 -0.04 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 39 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3158.9341 3180.7074 3189.9830 Red. masses -- 1.1077 1.0849 1.0891 Frc consts -- 6.5129 6.4670 6.5299 IR Inten -- 25.3180 0.4955 14.8691 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 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.15 0.25 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.25 -0.14 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.31 -0.14 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.14 0.19 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 29 6 0.00 0.00 0.00 0.02 0.02 0.04 0.02 0.03 0.05 30 6 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 0.01 0.05 32 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 33 1 0.00 0.00 0.00 -0.06 -0.08 -0.14 0.10 0.13 0.23 34 1 0.00 0.00 0.00 -0.30 0.08 0.43 0.37 -0.10 -0.54 35 1 0.00 0.00 0.00 0.57 0.18 0.00 0.01 0.00 0.00 36 1 0.00 0.00 0.00 -0.21 -0.24 -0.46 -0.25 -0.29 -0.55 37 1 0.00 0.00 0.00 -0.06 0.02 0.10 -0.08 0.02 0.13 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3203.3069 3212.0817 3224.9942 Red. masses -- 1.0931 1.0947 1.0917 Frc consts -- 6.6087 6.6547 6.6897 IR Inten -- 31.8796 14.0430 10.0100 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 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 -0.01 0.01 0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 0.01 0.07 29 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 0.01 0.02 30 6 -0.06 -0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 31 6 -0.01 0.00 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 32 6 -0.02 -0.02 -0.04 -0.03 -0.03 -0.06 0.00 0.00 0.00 33 1 0.19 0.22 0.41 0.30 0.36 0.64 0.01 0.02 0.03 34 1 0.11 -0.03 -0.17 -0.27 0.07 0.39 -0.03 0.01 0.05 35 1 0.69 0.22 0.00 -0.31 -0.10 0.00 -0.10 -0.03 0.00 36 1 0.14 0.17 0.32 -0.04 -0.05 -0.10 -0.10 -0.11 -0.22 37 1 0.10 -0.03 -0.15 -0.07 0.02 0.11 0.53 -0.13 -0.78 38 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 ------------------- - 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 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 247.15723 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3256.473080 5515.331749 7161.534249 X 0.999707 -0.024181 -0.000867 Y 0.024175 0.999690 -0.006029 Z 0.001013 0.006006 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02660 0.01570 0.01209 Rotational constants (GHZ): 0.55420 0.32722 0.25200 Zero-point vibrational energy 894071.1 (Joules/Mol) 213.68813 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.16 57.55 77.95 93.99 138.65 (Kelvin) 161.94 208.73 217.40 276.97 308.24 351.94 368.31 386.40 404.08 461.78 479.52 519.24 537.45 575.46 599.90 624.02 677.74 745.96 750.85 789.00 848.97 914.92 945.72 1029.24 1064.44 1107.86 1127.59 1145.46 1198.87 1206.87 1240.99 1262.16 1323.84 1334.15 1377.03 1379.55 1401.57 1435.01 1461.50 1465.14 1501.38 1516.42 1528.13 1545.28 1575.98 1602.49 1622.91 1628.95 1666.95 1689.74 1700.95 1719.28 1737.89 1753.67 1755.95 1768.04 1782.28 1806.81 1907.26 1915.63 1932.33 1935.32 1944.76 1966.66 1987.10 2013.93 2020.09 2041.79 2064.70 2076.63 2135.45 2149.24 2152.23 2177.65 2180.36 2180.68 2185.51 2195.63 2208.94 2212.87 2223.66 2225.78 2359.93 2390.77 2580.95 4180.38 4216.49 4237.11 4403.86 4404.69 4408.84 4419.12 4421.40 4429.81 4451.71 4483.10 4495.89 4500.65 4506.74 4516.63 4545.00 4576.32 4589.67 4608.84 4621.46 4640.04 Zero-point correction= 0.340534 (Hartree/Particle) Thermal correction to Energy= 0.357663 Thermal correction to Enthalpy= 0.358607 Thermal correction to Gibbs Free Energy= 0.295212 Sum of electronic and zero-point Energies= -789.111734 Sum of electronic and thermal Energies= -789.094605 Sum of electronic and thermal Enthalpies= -789.093661 Sum of electronic and thermal Free Energies= -789.157056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 224.437 66.446 133.427 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.415 Rotational 0.889 2.981 33.219 Vibrational 222.659 60.484 57.792 Vibration 1 0.594 1.982 5.416 Vibration 2 0.594 1.981 5.259 Vibration 3 0.596 1.976 4.659 Vibration 4 0.597 1.971 4.289 Vibration 5 0.603 1.952 3.527 Vibration 6 0.607 1.939 3.224 Vibration 7 0.616 1.908 2.736 Vibration 8 0.619 1.901 2.658 Vibration 9 0.634 1.850 2.204 Vibration 10 0.644 1.819 2.007 Vibration 11 0.660 1.772 1.769 Vibration 12 0.666 1.753 1.689 Vibration 13 0.673 1.731 1.605 Vibration 14 0.681 1.709 1.528 Vibration 15 0.706 1.633 1.305 Vibration 16 0.715 1.609 1.244 Vibration 17 0.735 1.553 1.118 Vibration 18 0.745 1.526 1.065 Vibration 19 0.766 1.470 0.963 Vibration 20 0.780 1.433 0.902 Vibration 21 0.794 1.397 0.847 Vibration 22 0.828 1.314 0.735 Vibration 23 0.873 1.209 0.614 Vibration 24 0.877 1.202 0.606 Vibration 25 0.904 1.143 0.548 Vibration 26 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.163051-135 -135.787677 -312.662680 Total V=0 0.702460D+21 20.846622 48.001120 Vib (Bot) 0.262966-150 -150.580101 -346.723496 Vib (Bot) 1 0.560099D+01 0.748265 1.722943 Vib (Bot) 2 0.517258D+01 0.713707 1.643371 Vib (Bot) 3 0.381385D+01 0.581363 1.338638 Vib (Bot) 4 0.315901D+01 0.499551 1.150258 Vib (Bot) 5 0.213118D+01 0.328620 0.756675 Vib (Bot) 6 0.181862D+01 0.259743 0.598080 Vib (Bot) 7 0.139965D+01 0.146019 0.336221 Vib (Bot) 8 0.134154D+01 0.127602 0.293815 Vib (Bot) 9 0.103873D+01 0.016504 0.038002 Vib (Bot) 10 0.925487D+00 -0.033630 -0.077435 Vib (Bot) 11 0.799914D+00 -0.096957 -0.223252 Vib (Bot) 12 0.760244D+00 -0.119047 -0.274115 Vib (Bot) 13 0.720135D+00 -0.142586 -0.328316 Vib (Bot) 14 0.684266D+00 -0.164775 -0.379408 Vib (Bot) 15 0.585371D+00 -0.232569 -0.535510 Vib (Bot) 16 0.559493D+00 -0.252206 -0.580725 Vib (Bot) 17 0.507587D+00 -0.294489 -0.678086 Vib (Bot) 18 0.486193D+00 -0.313191 -0.721149 Vib (Bot) 19 0.445636D+00 -0.351020 -0.808252 Vib (Bot) 20 0.422108D+00 -0.374576 -0.862494 Vib (Bot) 21 0.400569D+00 -0.397322 -0.914869 Vib (Bot) 22 0.357763D+00 -0.446405 -1.027885 Vib (Bot) 23 0.311765D+00 -0.506173 -1.165507 Vib (Bot) 24 0.308771D+00 -0.510363 -1.175154 Vib (Bot) 25 0.286617D+00 -0.542698 -1.249609 Vib (Bot) 26 0.255640D+00 -0.592372 -1.363986 Vib (V=0) 0.113292D+07 6.054197 13.940305 Vib (V=0) 1 0.612326D+01 0.786983 1.812095 Vib (V=0) 2 0.569669D+01 0.755622 1.739885 Vib (V=0) 3 0.434648D+01 0.638138 1.469367 Vib (V=0) 4 0.369833D+01 0.568006 1.307882 Vib (V=0) 5 0.268905D+01 0.429598 0.989186 Vib (V=0) 6 0.238610D+01 0.377690 0.869662 Vib (V=0) 7 0.198628D+01 0.298039 0.686261 Vib (V=0) 8 0.193168D+01 0.285936 0.658392 Vib (V=0) 9 0.165281D+01 0.218222 0.502476 Vib (V=0) 10 0.155192D+01 0.190868 0.439490 Vib (V=0) 11 0.144332D+01 0.159364 0.366949 Vib (V=0) 12 0.140993D+01 0.149197 0.343540 Vib (V=0) 13 0.137670D+01 0.138838 0.319686 Vib (V=0) 14 0.134748D+01 0.129522 0.298235 Vib (V=0) 15 0.126984D+01 0.103750 0.238894 Vib (V=0) 16 0.125035D+01 0.097033 0.223427 Vib (V=0) 17 0.121249D+01 0.083679 0.192678 Vib (V=0) 18 0.119741D+01 0.078244 0.180163 Vib (V=0) 19 0.116977D+01 0.068100 0.156807 Vib (V=0) 20 0.115435D+01 0.062338 0.143538 Vib (V=0) 21 0.114067D+01 0.057159 0.131614 Vib (V=0) 22 0.111481D+01 0.047202 0.108686 Vib (V=0) 23 0.108923D+01 0.037121 0.085475 Vib (V=0) 24 0.108766D+01 0.036492 0.084025 Vib (V=0) 25 0.107632D+01 0.031943 0.073551 Vib (V=0) 26 0.106156D+01 0.025945 0.059741 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.152727D+09 8.183915 18.844161 Rotational 0.405984D+07 6.608509 15.216654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000777 -0.000002606 0.000001768 2 6 0.000002501 0.000002361 0.000000902 3 6 -0.000003212 0.000001310 -0.000000883 4 6 0.000000149 0.000000854 -0.000001125 5 7 0.000000376 -0.000001785 0.000000840 6 6 -0.000002003 -0.000003174 -0.000001633 7 1 0.000000015 -0.000004995 -0.000000986 8 1 0.000000276 -0.000002550 -0.000002762 9 6 0.000000025 -0.000000603 -0.000002134 10 1 -0.000000270 -0.000000632 -0.000002400 11 1 -0.000000050 -0.000003693 -0.000001993 12 1 -0.000001279 -0.000002072 -0.000004143 13 1 -0.000001318 0.000003113 -0.000002813 14 1 -0.000000934 0.000002929 -0.000000148 15 1 0.000001746 0.000001872 0.000002876 16 1 0.000000535 0.000003732 -0.000000397 17 6 -0.000006344 -0.000000118 -0.000004896 18 8 -0.000001504 0.000003826 -0.000003654 19 8 0.000005149 -0.000003368 -0.000001050 20 6 -0.000004626 0.000000482 -0.000002515 21 6 -0.000000381 0.000000638 -0.000004732 22 1 -0.000001356 0.000001757 -0.000003328 23 1 -0.000001858 -0.000000808 -0.000005417 24 1 -0.000001031 -0.000001078 -0.000002819 25 1 -0.000000564 -0.000000858 -0.000006562 26 1 -0.000000935 -0.000003218 -0.000006019 27 6 0.000000865 -0.000006726 -0.000008416 28 6 0.000007084 0.000012228 0.000007089 29 6 -0.000001452 -0.000006443 0.000016060 30 6 0.000000209 -0.000004054 -0.000004914 31 6 0.000007668 0.000016829 0.000004157 32 6 -0.000005580 -0.000002904 0.000013540 33 1 -0.000000552 0.000004592 0.000000628 34 1 0.000000462 0.000004852 0.000004524 35 1 0.000002058 0.000003328 0.000008562 36 1 0.000002699 -0.000000854 0.000006997 37 1 0.000000860 -0.000004296 0.000004193 38 1 0.000001564 -0.000003069 0.000002972 39 1 0.000000234 -0.000004802 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016829 RMS 0.000004265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008306 RMS 0.000001440 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 --- 0.00244 0.00335 0.00377 0.00465 0.00492 Eigenvalues --- 0.00556 0.00736 0.00789 0.01468 0.01643 Eigenvalues --- 0.01744 0.01774 0.01985 0.02053 0.02286 Eigenvalues --- 0.02379 0.02459 0.02707 0.02736 0.02829 Eigenvalues --- 0.03434 0.03964 0.04005 0.04310 0.04567 Eigenvalues --- 0.04597 0.04664 0.04727 0.04814 0.05247 Eigenvalues --- 0.05434 0.05592 0.06073 0.06331 0.06428 Eigenvalues --- 0.06477 0.06511 0.07041 0.07271 0.07775 Eigenvalues --- 0.08349 0.08654 0.09157 0.09324 0.09990 Eigenvalues --- 0.11088 0.11720 0.11782 0.12160 0.12410 Eigenvalues --- 0.12597 0.12629 0.12871 0.13268 0.13393 Eigenvalues --- 0.13628 0.14687 0.16945 0.17061 0.17442 Eigenvalues --- 0.18188 0.18516 0.19312 0.19465 0.20753 Eigenvalues --- 0.20805 0.21552 0.23011 0.23765 0.24177 Eigenvalues --- 0.24605 0.25082 0.25451 0.26057 0.28340 Eigenvalues --- 0.29068 0.29535 0.30098 0.30233 0.30442 Eigenvalues --- 0.31497 0.32444 0.32523 0.33233 0.33641 Eigenvalues --- 0.33667 0.33776 0.33818 0.34066 0.34210 Eigenvalues --- 0.34248 0.34382 0.34383 0.34664 0.34800 Eigenvalues --- 0.35084 0.35665 0.35860 0.35966 0.36178 Eigenvalues --- 0.36574 0.37018 0.37430 0.37557 0.41929 Eigenvalues --- 0.42814 0.47100 0.47310 0.47417 0.51230 Eigenvalues --- 0.86108 Angle between quadratic step and forces= 64.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92009 0.00000 0.00000 -0.00001 -0.00001 2.92008 R2 2.89376 0.00000 0.00000 0.00000 0.00000 2.89376 R3 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 R4 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R5 2.93184 0.00000 0.00000 -0.00001 -0.00001 2.93183 R6 2.91492 0.00000 0.00000 0.00000 0.00000 2.91492 R7 2.91807 0.00000 0.00000 0.00000 0.00000 2.91807 R8 2.89502 0.00000 0.00000 0.00000 0.00000 2.89502 R9 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R10 2.06502 0.00000 0.00000 0.00000 0.00000 2.06501 R11 2.76474 0.00000 0.00000 0.00000 0.00000 2.76474 R12 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 R13 2.07288 0.00000 0.00000 0.00000 0.00000 2.07287 R14 2.76001 0.00000 0.00000 0.00001 0.00001 2.76001 R15 2.74799 0.00000 0.00000 0.00000 0.00000 2.74800 R16 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R17 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 R18 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 R19 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 R20 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 R21 2.29575 0.00000 0.00000 0.00000 0.00000 2.29576 R22 2.55137 -0.00001 0.00000 -0.00002 -0.00002 2.55135 R23 2.73868 0.00000 0.00000 0.00001 0.00001 2.73869 R24 2.87430 0.00000 0.00000 0.00000 0.00000 2.87429 R25 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R26 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R27 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R28 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R29 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 R30 2.64688 -0.00001 0.00000 -0.00003 -0.00003 2.64685 R31 2.65532 0.00001 0.00000 0.00003 0.00003 2.65535 R32 2.64031 0.00001 0.00000 0.00003 0.00003 2.64033 R33 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R34 2.63374 -0.00001 0.00000 -0.00003 -0.00003 2.63371 R35 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R36 2.63838 0.00001 0.00000 0.00003 0.00003 2.63840 R37 2.05363 0.00000 0.00000 0.00000 0.00000 2.05363 R38 2.63380 -0.00001 0.00000 -0.00003 -0.00003 2.63377 R39 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R40 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 A1 1.95707 0.00000 0.00000 -0.00001 -0.00001 1.95707 A2 1.88987 0.00000 0.00000 0.00000 0.00000 1.88986 A3 1.93314 0.00000 0.00000 0.00000 0.00000 1.93314 A4 1.88077 0.00000 0.00000 0.00000 0.00000 1.88077 A5 1.91437 0.00000 0.00000 0.00001 0.00001 1.91437 A6 1.88637 0.00000 0.00000 0.00000 0.00000 1.88637 A7 1.87671 0.00000 0.00000 -0.00001 -0.00001 1.87670 A8 1.94223 0.00000 0.00000 -0.00001 -0.00001 1.94222 A9 1.97667 0.00000 0.00000 0.00000 0.00000 1.97667 A10 1.90710 0.00000 0.00000 0.00001 0.00001 1.90710 A11 1.91981 0.00000 0.00000 0.00001 0.00001 1.91981 A12 1.84098 0.00000 0.00000 0.00000 0.00000 1.84098 A13 1.96677 0.00000 0.00000 0.00000 0.00000 1.96677 A14 1.87903 0.00000 0.00000 0.00001 0.00001 1.87904 A15 1.92384 0.00000 0.00000 0.00001 0.00001 1.92385 A16 1.90509 0.00000 0.00000 -0.00001 -0.00001 1.90508 A17 1.90358 0.00000 0.00000 0.00000 0.00000 1.90358 A18 1.88358 0.00000 0.00000 -0.00001 -0.00001 1.88357 A19 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A20 1.91119 0.00000 0.00000 0.00001 0.00001 1.91120 A21 1.90363 0.00000 0.00000 0.00000 0.00000 1.90362 A22 1.94725 0.00000 0.00000 0.00000 0.00000 1.94725 A23 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A24 1.86523 0.00000 0.00000 0.00000 0.00000 1.86523 A25 1.93500 0.00000 0.00000 0.00000 0.00000 1.93499 A26 1.94794 0.00000 0.00000 -0.00001 -0.00001 1.94794 A27 1.95037 0.00000 0.00000 0.00000 0.00000 1.95037 A28 1.93771 0.00000 0.00000 0.00000 0.00000 1.93770 A29 1.90453 0.00000 0.00000 0.00000 0.00000 1.90453 A30 1.91835 0.00000 0.00000 0.00001 0.00001 1.91836 A31 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A32 1.95036 0.00000 0.00000 -0.00001 -0.00001 1.95035 A33 1.86017 0.00000 0.00000 0.00000 0.00000 1.86017 A34 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A35 1.91548 0.00000 0.00000 0.00000 0.00000 1.91548 A36 1.97805 0.00000 0.00000 0.00000 0.00000 1.97805 A37 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A38 1.88295 0.00000 0.00000 0.00000 0.00000 1.88296 A39 1.88427 0.00000 0.00000 0.00000 0.00000 1.88427 A40 2.17486 0.00000 0.00000 0.00000 0.00000 2.17486 A41 1.95369 0.00000 0.00000 0.00001 0.00001 1.95370 A42 2.15370 0.00000 0.00000 0.00000 0.00000 2.15369 A43 2.03793 -0.00001 0.00000 -0.00002 -0.00002 2.03791 A44 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A45 1.89791 0.00000 0.00000 -0.00002 -0.00002 1.89789 A46 1.81892 0.00000 0.00000 0.00000 0.00000 1.81892 A47 1.94363 0.00000 0.00000 0.00001 0.00001 1.94364 A48 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 A49 1.91055 0.00000 0.00000 0.00000 0.00000 1.91056 A50 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A51 1.91614 0.00000 0.00000 0.00001 0.00001 1.91614 A52 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A53 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A54 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A55 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A56 2.14105 0.00000 0.00000 0.00001 0.00001 2.14106 A57 2.08232 0.00000 0.00000 -0.00001 -0.00001 2.08232 A58 2.05980 0.00000 0.00000 0.00000 0.00000 2.05979 A59 2.11063 0.00000 0.00000 0.00000 0.00000 2.11064 A60 2.10111 0.00000 0.00000 0.00002 0.00002 2.10113 A61 2.07144 0.00000 0.00000 -0.00002 -0.00002 2.07142 A62 2.10205 0.00000 0.00000 0.00000 0.00000 2.10205 A63 2.08422 0.00000 0.00000 -0.00001 -0.00001 2.08421 A64 2.09691 0.00000 0.00000 0.00001 0.00001 2.09692 A65 2.08120 0.00000 0.00000 0.00000 0.00000 2.08120 A66 2.10083 0.00000 0.00000 0.00002 0.00002 2.10085 A67 2.10115 0.00000 0.00000 -0.00001 -0.00001 2.10113 A68 2.09878 0.00000 0.00000 0.00000 0.00000 2.09879 A69 2.09744 0.00000 0.00000 -0.00002 -0.00002 2.09742 A70 2.08696 0.00000 0.00000 0.00001 0.00001 2.08697 A71 2.11383 0.00000 0.00000 0.00000 0.00000 2.11382 A72 2.08530 0.00000 0.00000 -0.00001 -0.00001 2.08529 A73 2.08395 0.00000 0.00000 0.00001 0.00001 2.08396 D1 -0.91637 0.00000 0.00000 -0.00003 -0.00003 -0.91640 D2 1.17158 0.00000 0.00000 -0.00003 -0.00003 1.17155 D3 -3.04111 0.00000 0.00000 -0.00003 -0.00003 -3.04115 D4 1.15640 0.00000 0.00000 -0.00003 -0.00003 1.15637 D5 -3.03883 0.00000 0.00000 -0.00003 -0.00003 -3.03887 D6 -0.96834 0.00000 0.00000 -0.00003 -0.00003 -0.96837 D7 -3.06126 0.00000 0.00000 -0.00003 -0.00003 -3.06129 D8 -0.97331 0.00000 0.00000 -0.00004 -0.00004 -0.97335 D9 1.09718 0.00000 0.00000 -0.00004 -0.00004 1.09715 D10 1.01770 0.00000 0.00000 0.00002 0.00002 1.01772 D11 3.10001 0.00000 0.00000 0.00002 0.00002 3.10002 D12 -1.14917 0.00000 0.00000 0.00002 0.00002 -1.14915 D13 -1.06043 0.00000 0.00000 0.00002 0.00002 -1.06040 D14 1.02188 0.00000 0.00000 0.00002 0.00002 1.02190 D15 3.05588 0.00000 0.00000 0.00003 0.00003 3.05591 D16 -3.11002 0.00000 0.00000 0.00002 0.00002 -3.11000 D17 -1.02772 0.00000 0.00000 0.00002 0.00002 -1.02770 D18 1.00629 0.00000 0.00000 0.00003 0.00003 1.00631 D19 0.89581 0.00000 0.00000 0.00003 0.00003 0.89584 D20 -1.20589 0.00000 0.00000 0.00003 0.00003 -1.20585 D21 3.02685 0.00000 0.00000 0.00003 0.00003 3.02688 D22 -1.21438 0.00000 0.00000 0.00004 0.00004 -1.21434 D23 2.96711 0.00000 0.00000 0.00004 0.00004 2.96715 D24 0.91666 0.00000 0.00000 0.00004 0.00004 0.91670 D25 3.05562 0.00000 0.00000 0.00002 0.00002 3.05564 D26 0.95393 0.00000 0.00000 0.00003 0.00003 0.95395 D27 -1.09652 0.00000 0.00000 0.00003 0.00003 -1.09649 D28 -2.48290 0.00000 0.00000 0.00003 0.00003 -2.48286 D29 0.70396 0.00000 0.00000 0.00001 0.00001 0.70398 D30 -0.41310 0.00000 0.00000 0.00002 0.00002 -0.41308 D31 2.77376 0.00000 0.00000 0.00000 0.00000 2.77376 D32 1.65006 0.00000 0.00000 0.00004 0.00004 1.65010 D33 -1.44626 0.00000 0.00000 0.00002 0.00002 -1.44625 D34 0.01888 0.00000 0.00000 -0.00001 -0.00001 0.01887 D35 -3.12806 0.00000 0.00000 0.00002 0.00002 -3.12803 D36 -2.08154 0.00000 0.00000 0.00000 0.00000 -2.08154 D37 1.05471 0.00000 0.00000 0.00003 0.00003 1.05474 D38 2.14702 0.00000 0.00000 -0.00002 -0.00002 2.14700 D39 -0.99991 0.00000 0.00000 0.00002 0.00002 -0.99990 D40 -0.97142 0.00000 0.00000 -0.00001 -0.00001 -0.97143 D41 1.19206 0.00000 0.00000 -0.00001 -0.00001 1.19205 D42 -3.05560 0.00000 0.00000 -0.00001 -0.00001 -3.05562 D43 1.11525 0.00000 0.00000 -0.00001 -0.00001 1.11524 D44 -3.00445 0.00000 0.00000 -0.00001 -0.00001 -3.00446 D45 -0.96893 0.00000 0.00000 -0.00001 -0.00001 -0.96894 D46 -3.11385 0.00000 0.00000 -0.00002 -0.00002 -3.11387 D47 -0.95037 0.00000 0.00000 -0.00002 -0.00002 -0.95039 D48 1.08515 0.00000 0.00000 -0.00002 -0.00002 1.08513 D49 1.02548 0.00000 0.00000 -0.00001 -0.00001 1.02548 D50 -3.07123 0.00000 0.00000 -0.00002 -0.00002 -3.07125 D51 -1.11749 0.00000 0.00000 -0.00001 -0.00001 -1.11751 D52 1.06898 0.00000 0.00000 -0.00002 -0.00002 1.06896 D53 3.11872 0.00000 0.00000 -0.00001 -0.00001 3.11871 D54 -0.97799 0.00000 0.00000 -0.00002 -0.00002 -0.97801 D55 -1.04791 0.00000 0.00000 0.00000 0.00000 -1.04791 D56 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D57 1.10065 0.00000 0.00000 0.00000 0.00000 1.10065 D58 3.05017 0.00000 0.00000 0.00002 0.00002 3.05018 D59 0.95942 0.00000 0.00000 0.00001 0.00001 0.95943 D60 -1.08446 0.00000 0.00000 0.00002 0.00002 -1.08444 D61 1.02061 0.00000 0.00000 0.00005 0.00005 1.02066 D62 3.09050 0.00000 0.00000 0.00005 0.00005 3.09054 D63 -1.08475 0.00000 0.00000 0.00005 0.00005 -1.08470 D64 -3.08465 0.00000 0.00000 0.00004 0.00004 -3.08461 D65 -1.01477 0.00000 0.00000 0.00004 0.00004 -1.01474 D66 1.09317 0.00000 0.00000 0.00004 0.00004 1.09321 D67 3.06260 0.00000 0.00000 0.00002 0.00002 3.06262 D68 -0.03437 0.00000 0.00000 0.00000 0.00000 -0.03437 D69 -1.47645 0.00000 0.00000 0.00004 0.00004 -1.47640 D70 0.66999 0.00000 0.00000 0.00004 0.00004 0.67003 D71 2.70642 0.00000 0.00000 0.00003 0.00003 2.70646 D72 1.12493 0.00000 0.00000 -0.00004 -0.00004 1.12490 D73 -3.07305 0.00000 0.00000 -0.00004 -0.00004 -3.07309 D74 -0.98314 0.00000 0.00000 -0.00004 -0.00004 -0.98317 D75 -0.99502 0.00000 0.00000 -0.00002 -0.00002 -0.99504 D76 1.09019 0.00000 0.00000 -0.00002 -0.00002 1.09017 D77 -3.10309 0.00000 0.00000 -0.00002 -0.00002 -3.10311 D78 -3.13550 0.00000 0.00000 -0.00004 -0.00004 -3.13553 D79 -1.05029 0.00000 0.00000 -0.00004 -0.00004 -1.05033 D80 1.03962 0.00000 0.00000 -0.00004 -0.00004 1.03958 D81 3.12305 0.00000 0.00000 0.00001 0.00001 3.12306 D82 -0.01958 0.00000 0.00000 0.00002 0.00002 -0.01957 D83 -0.01327 0.00000 0.00000 -0.00002 -0.00002 -0.01329 D84 3.12728 0.00000 0.00000 -0.00002 -0.00002 3.12727 D85 -3.12469 0.00000 0.00000 -0.00001 -0.00001 -3.12470 D86 0.03243 0.00000 0.00000 -0.00001 -0.00001 0.03242 D87 0.01181 0.00000 0.00000 0.00002 0.00002 0.01183 D88 -3.11426 0.00000 0.00000 0.00002 0.00002 -3.11424 D89 0.00568 0.00000 0.00000 0.00000 0.00000 0.00569 D90 -3.13807 0.00000 0.00000 -0.00001 -0.00001 -3.13808 D91 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D92 0.00454 0.00000 0.00000 -0.00001 -0.00001 0.00453 D93 0.00375 0.00000 0.00000 0.00001 0.00001 0.00376 D94 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14138 D95 -3.13567 0.00000 0.00000 0.00002 0.00002 -3.13565 D96 0.00197 0.00000 0.00000 0.00000 0.00000 0.00198 D97 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00522 D98 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D99 3.14033 0.00000 0.00000 0.00001 0.00001 3.14034 D100 -0.00340 0.00000 0.00000 0.00001 0.00001 -0.00339 D101 -0.00270 0.00000 0.00000 -0.00001 -0.00001 -0.00271 D102 3.12338 0.00000 0.00000 -0.00001 -0.00001 3.12337 D103 3.14102 0.00000 0.00000 -0.00001 -0.00001 3.14101 D104 -0.01609 0.00000 0.00000 -0.00001 -0.00001 -0.01609 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.205398D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5452 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5313 -DE/DX = 0.0 ! ! R3 R(1,38) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5515 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5425 -DE/DX = 0.0 ! ! R7 R(2,27) 1.5442 -DE/DX = 0.0 ! ! R8 R(3,4) 1.532 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0928 -DE/DX = 0.0 ! ! R11 R(4,5) 1.463 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1076 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0969 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4605 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4542 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1105 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0958 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0959 -DE/DX = 0.0 ! ! R20 R(9,12) 1.1086 -DE/DX = 0.0 ! ! R21 R(17,18) 1.2149 -DE/DX = 0.0 ! ! R22 R(17,19) 1.3501 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4492 -DE/DX = 0.0 ! ! R24 R(20,21) 1.521 -DE/DX = 0.0 ! ! R25 R(20,25) 1.0926 -DE/DX = 0.0 ! ! R26 R(20,26) 1.0928 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0934 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0962 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0947 -DE/DX = 0.0 ! ! R30 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R31 R(27,32) 1.4051 -DE/DX = 0.0 ! ! R32 R(28,29) 1.3972 -DE/DX = 0.0 ! ! R33 R(28,37) 1.0841 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3937 -DE/DX = 0.0 ! ! R35 R(29,36) 1.0871 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3962 -DE/DX = 0.0 ! ! R37 R(30,35) 1.0867 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3937 -DE/DX = 0.0 ! ! R39 R(31,34) 1.087 -DE/DX = 0.0 ! ! R40 R(32,33) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.132 -DE/DX = 0.0 ! ! A2 A(2,1,38) 108.2814 -DE/DX = 0.0 ! ! A3 A(2,1,39) 110.7609 -DE/DX = 0.0 ! ! A4 A(6,1,38) 107.7602 -DE/DX = 0.0 ! ! A5 A(6,1,39) 109.6851 -DE/DX = 0.0 ! ! A6 A(38,1,39) 108.0811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.5274 -DE/DX = 0.0 ! ! A8 A(1,2,17) 111.2816 -DE/DX = 0.0 ! ! A9 A(1,2,27) 113.2551 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.2685 -DE/DX = 0.0 ! ! A11 A(3,2,27) 109.9968 -DE/DX = 0.0 ! ! A12 A(17,2,27) 105.4803 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6878 -DE/DX = 0.0 ! ! A14 A(2,3,15) 107.6606 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.2279 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.1534 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.0673 -DE/DX = 0.0 ! ! A18 A(15,3,16) 107.921 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4906 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.5034 -DE/DX = 0.0 ! ! A21 A(3,4,14) 109.0697 -DE/DX = 0.0 ! ! A22 A(5,4,13) 111.5693 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.1925 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.8698 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.8671 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.6089 -DE/DX = 0.0 ! ! A27 A(6,5,9) 111.7481 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.0224 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.1217 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.9135 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.3118 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.7475 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.5801 -DE/DX = 0.0 ! ! A34 A(5,9,10) 109.6765 -DE/DX = 0.0 ! ! A35 A(5,9,11) 109.7488 -DE/DX = 0.0 ! ! A36 A(5,9,12) 113.3341 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.083 -DE/DX = 0.0 ! ! A38 A(10,9,12) 107.8854 -DE/DX = 0.0 ! ! A39 A(11,9,12) 107.9606 -DE/DX = 0.0 ! ! A40 A(2,17,18) 124.6104 -DE/DX = 0.0 ! ! A41 A(2,17,19) 111.9382 -DE/DX = 0.0 ! ! A42 A(18,17,19) 123.3977 -DE/DX = 0.0 ! ! A43 A(17,19,20) 116.7646 -DE/DX = 0.0 ! ! A44 A(19,20,21) 111.2192 -DE/DX = 0.0 ! ! A45 A(19,20,25) 108.7422 -DE/DX = 0.0 ! ! A46 A(19,20,26) 104.2164 -DE/DX = 0.0 ! ! A47 A(21,20,25) 111.3619 -DE/DX = 0.0 ! ! A48 A(21,20,26) 111.5655 -DE/DX = 0.0 ! ! A49 A(25,20,26) 109.4666 -DE/DX = 0.0 ! ! A50 A(20,21,22) 110.5823 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7865 -DE/DX = 0.0 ! ! A52 A(20,21,24) 110.854 -DE/DX = 0.0 ! ! A53 A(22,21,23) 108.3254 -DE/DX = 0.0 ! ! A54 A(22,21,24) 108.8197 -DE/DX = 0.0 ! ! A55 A(23,21,24) 108.405 -DE/DX = 0.0 ! ! A56 A(2,27,28) 122.6734 -DE/DX = 0.0 ! ! A57 A(2,27,32) 119.3083 -DE/DX = 0.0 ! ! A58 A(28,27,32) 118.0176 -DE/DX = 0.0 ! ! A59 A(27,28,29) 120.9304 -DE/DX = 0.0 ! ! A60 A(27,28,37) 120.3846 -DE/DX = 0.0 ! ! A61 A(29,28,37) 118.685 -DE/DX = 0.0 ! ! A62 A(28,29,30) 120.4387 -DE/DX = 0.0 ! ! A63 A(28,29,36) 119.4171 -DE/DX = 0.0 ! ! A64 A(30,29,36) 120.1441 -DE/DX = 0.0 ! ! A65 A(29,30,31) 119.2439 -DE/DX = 0.0 ! ! A66 A(29,30,35) 120.3688 -DE/DX = 0.0 ! ! A67 A(31,30,35) 120.3868 -DE/DX = 0.0 ! ! A68 A(30,31,32) 120.2515 -DE/DX = 0.0 ! ! A69 A(30,31,34) 120.1743 -DE/DX = 0.0 ! ! A70 A(32,31,34) 119.5741 -DE/DX = 0.0 ! ! A71 A(27,32,31) 121.1133 -DE/DX = 0.0 ! ! A72 A(27,32,33) 119.4791 -DE/DX = 0.0 ! ! A73 A(31,32,33) 119.4017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.5041 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 67.1265 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -174.243 -DE/DX = 0.0 ! ! D4 D(38,1,2,3) 66.2571 -DE/DX = 0.0 ! ! D5 D(38,1,2,17) -174.1123 -DE/DX = 0.0 ! ! D6 D(38,1,2,27) -55.4819 -DE/DX = 0.0 ! ! D7 D(39,1,2,3) -175.3971 -DE/DX = 0.0 ! ! D8 D(39,1,2,17) -55.7665 -DE/DX = 0.0 ! ! D9 D(39,1,2,27) 62.8639 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 58.3102 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.6173 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.8426 -DE/DX = 0.0 ! ! D13 D(38,1,6,5) -60.7579 -DE/DX = 0.0 ! ! D14 D(38,1,6,7) 58.5491 -DE/DX = 0.0 ! ! D15 D(38,1,6,8) 175.0893 -DE/DX = 0.0 ! ! D16 D(39,1,6,5) -178.1911 -DE/DX = 0.0 ! ! D17 D(39,1,6,7) -58.884 -DE/DX = 0.0 ! ! D18 D(39,1,6,8) 57.6562 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 51.3261 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -69.0922 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 173.4259 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -69.5788 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 170.0029 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 52.521 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) 175.0742 -DE/DX = 0.0 ! ! D26 D(27,2,3,15) 54.6559 -DE/DX = 0.0 ! ! D27 D(27,2,3,16) -62.826 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -142.2596 -DE/DX = 0.0 ! ! D29 D(1,2,17,19) 40.3342 -DE/DX = 0.0 ! ! D30 D(3,2,17,18) -23.6691 -DE/DX = 0.0 ! ! D31 D(3,2,17,19) 158.9246 -DE/DX = 0.0 ! ! D32 D(27,2,17,18) 94.5415 -DE/DX = 0.0 ! ! D33 D(27,2,17,19) -82.8647 -DE/DX = 0.0 ! ! D34 D(1,2,27,28) 1.0816 -DE/DX = 0.0 ! ! D35 D(1,2,27,32) -179.2244 -DE/DX = 0.0 ! ! D36 D(3,2,27,28) -119.2635 -DE/DX = 0.0 ! ! D37 D(3,2,27,32) 60.4305 -DE/DX = 0.0 ! ! D38 D(17,2,27,28) 123.0152 -DE/DX = 0.0 ! ! D39 D(17,2,27,32) -57.2908 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -55.6585 -DE/DX = 0.0 ! ! D41 D(2,3,4,13) 68.3002 -DE/DX = 0.0 ! ! D42 D(2,3,4,14) -175.0731 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) 63.8988 -DE/DX = 0.0 ! ! D44 D(15,3,4,13) -172.1425 -DE/DX = 0.0 ! ! D45 D(15,3,4,14) -55.5158 -DE/DX = 0.0 ! ! D46 D(16,3,4,5) -178.4106 -DE/DX = 0.0 ! ! D47 D(16,3,4,13) -54.4519 -DE/DX = 0.0 ! ! D48 D(16,3,4,14) 62.1748 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 58.7559 -DE/DX = 0.0 ! ! D50 D(3,4,5,9) -175.9685 -DE/DX = 0.0 ! ! D51 D(13,4,5,6) -64.0276 -DE/DX = 0.0 ! ! D52 D(13,4,5,9) 61.2479 -DE/DX = 0.0 ! ! D53 D(14,4,5,6) 178.6896 -DE/DX = 0.0 ! ! D54 D(14,4,5,9) -56.0348 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -60.0411 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -179.8322 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 63.0625 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 174.7617 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) 54.9705 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -62.1347 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) 58.4769 -DE/DX = 0.0 ! ! D62 D(4,5,9,11) 177.0724 -DE/DX = 0.0 ! ! D63 D(4,5,9,12) -62.1513 -DE/DX = 0.0 ! ! D64 D(6,5,9,10) -176.7377 -DE/DX = 0.0 ! ! D65 D(6,5,9,11) -58.1422 -DE/DX = 0.0 ! ! D66 D(6,5,9,12) 62.6341 -DE/DX = 0.0 ! ! D67 D(2,17,19,20) 175.4741 -DE/DX = 0.0 ! ! D68 D(18,17,19,20) -1.969 -DE/DX = 0.0 ! ! D69 D(17,19,20,21) -84.5941 -DE/DX = 0.0 ! ! D70 D(17,19,20,25) 38.3874 -DE/DX = 0.0 ! ! D71 D(17,19,20,26) 155.0667 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 64.4539 -DE/DX = 0.0 ! ! D73 D(19,20,21,23) -176.0727 -DE/DX = 0.0 ! ! D74 D(19,20,21,24) -56.3296 -DE/DX = 0.0 ! ! D75 D(25,20,21,22) -57.0103 -DE/DX = 0.0 ! ! D76 D(25,20,21,23) 62.4631 -DE/DX = 0.0 ! ! D77 D(25,20,21,24) -177.7939 -DE/DX = 0.0 ! ! D78 D(26,20,21,22) -179.6507 -DE/DX = 0.0 ! ! D79 D(26,20,21,23) -60.1773 -DE/DX = 0.0 ! ! D80 D(26,20,21,24) 59.5658 -DE/DX = 0.0 ! ! D81 D(2,27,28,29) 178.9374 -DE/DX = 0.0 ! ! D82 D(2,27,28,37) -1.122 -DE/DX = 0.0 ! ! D83 D(32,27,28,29) -0.7604 -DE/DX = 0.0 ! ! D84 D(32,27,28,37) 179.1802 -DE/DX = 0.0 ! ! D85 D(2,27,32,31) -179.0315 -DE/DX = 0.0 ! ! D86 D(2,27,32,33) 1.8581 -DE/DX = 0.0 ! ! D87 D(28,27,32,31) 0.6767 -DE/DX = 0.0 ! ! D88 D(28,27,32,33) -178.4337 -DE/DX = 0.0 ! ! D89 D(27,28,29,30) 0.3257 -DE/DX = 0.0 ! ! D90 D(27,28,29,36) -179.7983 -DE/DX = 0.0 ! ! D91 D(37,28,29,30) -179.616 -DE/DX = 0.0 ! ! D92 D(37,28,29,36) 0.2601 -DE/DX = 0.0 ! ! D93 D(28,29,30,31) 0.2148 -DE/DX = 0.0 ! ! D94 D(28,29,30,35) 179.9883 -DE/DX = 0.0 ! ! D95 D(36,29,30,31) -179.6604 -DE/DX = 0.0 ! ! D96 D(36,29,30,35) 0.1131 -DE/DX = 0.0 ! ! D97 D(29,30,31,32) -0.2987 -DE/DX = 0.0 ! ! D98 D(29,30,31,34) 179.5787 -DE/DX = 0.0 ! ! D99 D(35,30,31,32) 179.9278 -DE/DX = 0.0 ! ! D100 D(35,30,31,34) -0.1947 -DE/DX = 0.0 ! ! D101 D(30,31,32,27) -0.1546 -DE/DX = 0.0 ! ! D102 D(30,31,32,33) 178.9564 -DE/DX = 0.0 ! ! D103 D(34,31,32,27) 179.9672 -DE/DX = 0.0 ! ! D104 D(34,31,32,33) -0.9217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C15H21N1O2\BESSELMAN\12-Apr- 2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C15H21O2N demerol\\0,1\C,0.1726019268,0.018517716,-0.030109452 1\C,0.0740583253,0.0667540606,1.5112337067\C,1.5192774034,0.1488016607 ,2.0694865912\C,2.3405807135,1.2676935149,1.4210231369\N,2.3721181017, 1.134224827,-0.0355721092\C,1.0212512046,1.163580277,-0.5900551276\H,1 .0934982347,1.0578336219,-1.6794012026\H,0.5189362628,2.1352938582,-0. 3986294362\C,3.2274686883,2.1387938046,-0.6469979421\H,4.2446184362,2. 0488012504,-0.2494334697\H,3.270304613,1.9789848219,-1.7303417042\H,2. 8825680756,3.1770609481,-0.467977979\H,1.9357257514,2.250941956,1.7311 616043\H,3.3715930642,1.2166022213,1.7920123724\H,2.0060308588,-0.8136 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File lengths (MBytes): RWF= 420 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:52:23 2018.